From 7550e86f0abcca24f033ad744aeeabb842c157bc Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 31 Oct 2024 14:13:50 -0600 Subject: [PATCH 1/4] Removing commented out code Co-authored-by: Matthew Horton --- src/pymatgen/core/periodic_table.py | 20 -------------------- 1 file changed, 20 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index 4d9bbd20b14..da74699efe8 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -483,7 +483,6 @@ def valences(self) -> list[tuple[int | np.nan, int]]: obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d, and f orbitals, respectively. """ - # return Species(self.symbol, 0).valences if self.group == 18: return [(np.nan, 0)] # The number of valence of noble gas is 0 @@ -1205,8 +1204,6 @@ def valences(self) -> list[tuple[int | np.nan, int]]: """List of valence subshell angular moment (L) and number of valence e- (v_e), obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d, and f orbitals, respectively. - - """ if self.group == 18: return [(np.nan, 0)] # The number of valence of noble gas is 0 @@ -1222,20 +1219,6 @@ def valences(self) -> list[tuple[int | np.nan, int]]: ): # check for full last shell (e.g. column 2) valences.append((idx, ne)) return valences - # if self.group == 18: - # return [(np.nan, 0)] # The number of valence of noble gas is 0 - - # L_symbols = "SPDFGHIKLMNOQRTUVWXYZ" - # valences: list[tuple[int, int]] = [] - # full_electron_config = self.full_electronic_structure - # last_orbital = full_electron_config[-1] - # for n, l_symbol, ne in full_electron_config: - # idx = L_symbols.lower().index(l_symbol) - # if ne < (2 * idx + 1) * 2 or ( - # (n, l_symbol, ne) == last_orbital and ne == (2 * idx + 1) * 2 and len(valences) == 0 - # ): # check for full last shell (e.g. column 2) - # valences.append((idx, ne)) - # return valences @property def valence(self) -> tuple[int | np.nan, int]: @@ -1246,9 +1229,6 @@ def valence(self) -> tuple[int | np.nan, int]: if len(self.valences) > 1: raise ValueError(f"{self} has ambiguous valence") return self.valences[0] - # if len(self.valences) > 1: - # raise ValueError(f"{self} has ambiguous valence") - # return self.valences[0] @property def ionic_radius(self) -> float | None: From 4e5652bd008c70e7c33567400b57718fc86c8c6c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 31 Oct 2024 14:21:12 -0600 Subject: [PATCH 2/4] Removing commented out code --- src/pymatgen/core/periodic_table.py | 12 ++---------- 1 file changed, 2 insertions(+), 10 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index da74699efe8..1b8860e71a4 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -362,8 +362,7 @@ def electronic_structure(self) -> str: June 3]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F """ - return Species(self.symbol, 0).electronic_structure - # return re.sub("", "", self._data["Electronic structure"]["0"]) + return re.sub("", "", self._data["Electronic structure"]["0"]) @property def average_ionic_radius(self) -> FloatWithUnit: @@ -1657,9 +1656,7 @@ def get_el_sp(obj: int | SpeciesLike) -> Element | Species | DummySpecies: of properties that can be determined. """ # If obj is already an Element or Species, return as is - # Note: the below three if statements are functionally equivalent to the commented out - # code. They only exist due to a bug in mypy that doesn't allow the commented out code. - # This should be fixed once mypy fixes this + # TODO: Why do we need to check "_is_named_isotope"? if isinstance(obj, Element): if getattr(obj, "_is_named_isotope", None): return Element(obj.name) @@ -1672,11 +1669,6 @@ def get_el_sp(obj: int | SpeciesLike) -> Element | Species | DummySpecies: if getattr(obj, "_is_named_isotope", None): return Species(str(obj)) return obj - # if isinstance(obj, Element | Species | DummySpecies): - # if type(obj) in [Element, Species, DummySpecies]: - # if getattr(obj, "_is_named_isotope", None): - # return Element(obj.name) if isinstance(obj, Element) else Species(str(obj)) - # return obj # If obj is an integer, return the Element with atomic number obj try: From ff1689401e6ee46280920e2238fa9dbc432fdacd Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 31 Oct 2024 14:32:45 -0600 Subject: [PATCH 3/4] Removing unused test files in wrong directory --- tests/io/jdftx/example_files/CO.in | 48 - tests/io/jdftx/example_files/GC_ion.out | 6732 ----------------- .../jdftx/example_files/ex_out_slice_ionmin | 6732 ----------------- .../jdftx/example_files/ex_out_slice_latmin | 1181 --- .../ex_text_slice_forJAtoms_latmin | 135 - .../ex_text_slice_forJAtoms_latmin2 | 135 - .../io/jdftx/example_files/example_ionmin.out | 6732 ----------------- .../io/jdftx/example_files/example_latmin.out | 6576 ---------------- tests/io/jdftx/example_files/example_sp.in | 185 - tests/io/jdftx/example_files/example_sp.out | 711 -- .../io/jdftx/example_files/example_sp_copy.in | 139 - tests/io/jdftx/example_files/infile_dict | 1 - tests/io/jdftx/example_files/input-simple1.in | 28 - tests/io/jdftx/example_files/input-simple2.in | 13 - tests/io/jdftx/example_files/jdftx.out | 711 -- .../jdftx/example_files/latticeminimize.out | 6576 ---------------- .../latticeminimize_different.out | 1328 ---- tests/io/jdftx/example_files/problem1.out | 494 -- tests/io/jdftx/example_files/str_dict_jif | 1 - tests/io/jdftx/example_files/str_jif | 53 - tests/io/jdftx/example_files/str_jif2 | 53 - 21 files changed, 38564 deletions(-) delete mode 100644 tests/io/jdftx/example_files/CO.in delete mode 100644 tests/io/jdftx/example_files/GC_ion.out delete mode 100644 tests/io/jdftx/example_files/ex_out_slice_ionmin delete mode 100644 tests/io/jdftx/example_files/ex_out_slice_latmin delete mode 100644 tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin delete mode 100644 tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin2 delete mode 100644 tests/io/jdftx/example_files/example_ionmin.out delete mode 100644 tests/io/jdftx/example_files/example_latmin.out delete mode 100644 tests/io/jdftx/example_files/example_sp.in delete mode 100644 tests/io/jdftx/example_files/example_sp.out delete mode 100644 tests/io/jdftx/example_files/example_sp_copy.in delete mode 100644 tests/io/jdftx/example_files/infile_dict delete mode 100644 tests/io/jdftx/example_files/input-simple1.in delete mode 100644 tests/io/jdftx/example_files/input-simple2.in delete mode 100644 tests/io/jdftx/example_files/jdftx.out delete mode 100644 tests/io/jdftx/example_files/latticeminimize.out delete mode 100644 tests/io/jdftx/example_files/latticeminimize_different.out delete mode 100644 tests/io/jdftx/example_files/problem1.out delete mode 100644 tests/io/jdftx/example_files/str_dict_jif delete mode 100644 tests/io/jdftx/example_files/str_jif delete mode 100644 tests/io/jdftx/example_files/str_jif2 diff --git a/tests/io/jdftx/example_files/CO.in b/tests/io/jdftx/example_files/CO.in deleted file mode 100644 index 77f9f0bb5af..00000000000 --- a/tests/io/jdftx/example_files/CO.in +++ /dev/null @@ -1,48 +0,0 @@ -#Testing JDFTx input file for CO molecule. Intended to test input parsers - -lattice \ -18.897261 0.000000 0.000000 \ -0.000000 18.897261 0.000000 \ -0.000000 0.000000 18.897261 - -dump-name $VAR -initial-state $VAR -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20 100 -elec-n-bands 15 -kpoint-folding 1 1 1 -electronic-minimize nIterations 100 energyDiffThreshold 1e-07 -elec-smearing Fermi 0.001 -spintype z-spin -core-overlap-check none -converge-empty-states yes -latt-move-scale 0 0 0 -symmetries none -fluid LinearPCM -pcm-variant CANDLE -fluid-solvent H2O -fluid-cation Na+ 0.5 -fluid-anion F- 0.5 -vibrations useConstraints no rotationSym no -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS - -coords-type Cartesian -ion O -0.235981 -0.237621 2.242580 1 -ion C -0.011521 -0.011600 0.109935 1 - -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -coulomb-interaction Periodic -dump End Forces -dump End Ecomponents diff --git a/tests/io/jdftx/example_files/GC_ion.out b/tests/io/jdftx/example_files/GC_ion.out deleted file mode 100644 index 26c5a7e5fb2..00000000000 --- a/tests/io/jdftx/example_files/GC_ion.out +++ /dev/null @@ -1,6732 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash e155c65d) *************** - -Start date and time: Wed Jun 5 01:17:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001652 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Slab 001 -coulomb-truncation-embed 8.21814 4.57743 20.4455 -davidson-band-ratio 1.1 -dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump -dump-name $VAR -elec-cutoff 25 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 195 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 12.348814000000001 6.161090000000000 0.000000000000000 \ - 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -target-mu -0.19 no - -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 70.7507 ] -unit cell volume = 9350.26 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00388087 -0.00224385 0.0888074 ] -Minimum fftbox size, Smin = [ 56 56 320 ] -Chosen fftbox size, S = [ 56 56 320 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': - Title: N. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -9.763716. 5 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.681964 - |210> occupation: 3 eigenvalue: -0.260726 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 491 points: - l: 0 eig: -0.681964 rCut: 1.15 - l: 0 eig: 0.000000 rCut: 1.15 - l: 1 eig: -0.260729 rCut: 1.2 - l: 1 eig: 0.500000 rCut: 1.2 - Partial core density with radius 0.8 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.20 bohrs. - -Initialized 3 species with 41 total atoms. - -Folded 1 k-points by 4x4x1 to 16 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 325.000000 nBands: 195 nStates: 32 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 55826.812 , ideal nbasis = 55824.864 - ----------- Setting up coulomb interaction ---------- -Fluid mode embedding: using embedded box, but periodic Coulomb kernel. -(Fluid response is responsible for (approximate) separation between periodic images.) -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 141.501 ] -unit cell volume = 18700.5 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00194044 -0.00112192 0.0444037 ] -Chosen fftbox size, S = [ 56 56 640 ] -Integer grid location selected as the embedding center: - Grid: [ 25 24 90 ] - Lattice: [ 0.452104 0.427715 0.282269 ] - Cartesian: [ 8.21814 4.57743 20.4455 ] -Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] - -Initializing DFT-D2 calculator for fluid / solvation: - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 5.703087 bohr. -Real space sum over 1125 unit cells with max indices [ 7 7 2 ] -Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -C pseudo-atom occupations: s ( 2 ) p ( 2 ) -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -N pseudo-atom occupations: s ( 2 ) p ( 3 ) - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] -LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] -LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 -LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] -LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] -LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] -LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] -LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] -LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] -LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 -LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. -LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] -LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] -LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] -LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] -LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] -LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] -LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] -LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] -LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] -LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] -LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] -LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] -LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] -LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] -LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] -LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] -LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 -LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0137949 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Grand-canonical (fixed-potential) DFT: - R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 97.80 - - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 - FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] - SubspaceRotationAdjust: set factor to 0.53 -ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 - FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] - SubspaceRotationAdjust: set factor to 0.255 -ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. - FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 - FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] - SubspaceRotationAdjust: set factor to 0.109 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. - FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] - SubspaceRotationAdjust: set factor to 0.0676 -ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 - FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. - FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] - SubspaceRotationAdjust: set factor to 0.0795 -ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 - FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 - FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 - FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] - SubspaceRotationAdjust: set factor to 0.0671 -ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 - FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 - FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] - SubspaceRotationAdjust: set factor to 0.0427 -ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. - FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] - SubspaceRotationAdjust: set factor to 0.0291 -ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 - FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] - SubspaceRotationAdjust: set factor to 0.041 -ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 - FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] - SubspaceRotationAdjust: set factor to 0.036 -ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 - FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 - FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] - SubspaceRotationAdjust: set factor to 0.0456 -ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 - FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 - FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 - FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 - FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 - FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 - FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 - FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 - FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 - FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 - FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] - SubspaceRotationAdjust: set factor to 0.0311 -ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 - FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 - FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 - FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] - SubspaceRotationAdjust: set factor to 0.0315 -ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 - FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 - FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 - FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 - FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 - FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] - SubspaceRotationAdjust: set factor to 0.0391 -ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 - FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 - FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 - FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 - FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 - FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] - SubspaceRotationAdjust: set factor to 0.0284 -ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 - FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 - FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 - FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] - SubspaceRotationAdjust: set factor to 0.0272 -ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 - FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 - FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 - FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] - SubspaceRotationAdjust: set factor to 0.0306 -ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 - FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 - FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 - FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 - FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 - FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 - FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 - FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 - FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 - FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 -ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. - FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 - FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] - SubspaceRotationAdjust: set factor to 0.0664 -ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 -ElecMinimize: Bad step direction: g.d > 0. -ElecMinimize: Undoing step. -ElecMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 - FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] - SubspaceRotationAdjust: set factor to 0.018 -ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. - FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] - SubspaceRotationAdjust: set factor to 0.0226 -ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 - FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 - FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 - FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] - SubspaceRotationAdjust: set factor to 0.024 -ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 - FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] - SubspaceRotationAdjust: set factor to 0.0267 -ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 - FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 - FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] - SubspaceRotationAdjust: set factor to 0.0243 -ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 - FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] - SubspaceRotationAdjust: set factor to 0.0223 -ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 - FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] - SubspaceRotationAdjust: set factor to 0.0261 -ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 - FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 - FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] - SubspaceRotationAdjust: set factor to 0.0256 -ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 - FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 - FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 - FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] - SubspaceRotationAdjust: set factor to 0.0343 -ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 - FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 - FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] - SubspaceRotationAdjust: set factor to 0.0423 -ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 - FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 - FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 - FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 - FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 - FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] - SubspaceRotationAdjust: set factor to 0.0475 -ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 - FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] - SubspaceRotationAdjust: set factor to 0.0507 -ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 - FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] - SubspaceRotationAdjust: set factor to 0.0501 -ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 - FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] - SubspaceRotationAdjust: set factor to 0.0606 -ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 - FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 - FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 - FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] - SubspaceRotationAdjust: set factor to 0.0645 -ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 - FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] - SubspaceRotationAdjust: set factor to 0.0716 -ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 - FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] - SubspaceRotationAdjust: set factor to 0.0641 -ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 - FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 - FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 - FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 - FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] - SubspaceRotationAdjust: set factor to 0.078 -ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 - FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] - SubspaceRotationAdjust: set factor to 0.0757 -ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 - FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] - SubspaceRotationAdjust: set factor to 0.0846 -ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 - FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 - FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 - FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] - SubspaceRotationAdjust: set factor to 0.0917 -ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 - FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] - SubspaceRotationAdjust: set factor to 0.0977 -ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 - FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.184e-03 -Vacuum energy after initial minimize, F = -1058.928482659418250 - -Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] -ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] - SubspaceRotationAdjust: set factor to 0.0247 -ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] - SubspaceRotationAdjust: set factor to 0.0339 -ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] - SubspaceRotationAdjust: set factor to 0.0439 -ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] - SubspaceRotationAdjust: set factor to 0.0554 -ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] - SubspaceRotationAdjust: set factor to 0.0649 -ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] - SubspaceRotationAdjust: set factor to 0.0832 -ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] - SubspaceRotationAdjust: set factor to 0.14 -ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] - SubspaceRotationAdjust: set factor to 0.164 -ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] - SubspaceRotationAdjust: set factor to 0.209 -ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] - SubspaceRotationAdjust: set factor to 0.282 -ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] - SubspaceRotationAdjust: set factor to 0.409 -ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] - SubspaceRotationAdjust: set factor to 0.54 -ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] - SubspaceRotationAdjust: set factor to 0.598 -ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] - SubspaceRotationAdjust: set factor to 0.68 -ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] - SubspaceRotationAdjust: set factor to 0.764 -ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] - SubspaceRotationAdjust: set factor to 0.753 -ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] - SubspaceRotationAdjust: set factor to 0.678 -ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] - SubspaceRotationAdjust: set factor to 0.919 - SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] - SubspaceRotationAdjust: set factor to 0.569 -ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] - SubspaceRotationAdjust: set factor to 0.339 -ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] - SubspaceRotationAdjust: set factor to 0.139 -ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] - SubspaceRotationAdjust: set factor to 0.12 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] - SubspaceRotationAdjust: set factor to 0.0382 -ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] - SubspaceRotationAdjust: set factor to 0.0353 -ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] - SubspaceRotationAdjust: set factor to 0.0346 -ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] - SubspaceRotationAdjust: set factor to 0.0348 -ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] - SubspaceRotationAdjust: set factor to 0.0364 -ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] - SubspaceRotationAdjust: set factor to 0.0444 -ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] - SubspaceRotationAdjust: set factor to 0.0429 -ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] - SubspaceRotationAdjust: set factor to 0.0449 -ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] - SubspaceRotationAdjust: set factor to 0.0493 -ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] - SubspaceRotationAdjust: set factor to 0.0602 -ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] - SubspaceRotationAdjust: set factor to 0.0563 -ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] - SubspaceRotationAdjust: set factor to 0.0631 -ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] - SubspaceRotationAdjust: set factor to 0.0943 -ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] - SubspaceRotationAdjust: set factor to 0.0814 -ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] - SubspaceRotationAdjust: set factor to 0.166 -ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.200e-04 -Single-point solvation energy estimate, DeltaG = -0.062010596103164 - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - -# Ionic positions in cartesian coordinates: -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 - -# Forces in Cartesian coordinates: -force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 -force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 -force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 -force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 -force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 -force C 0.000313351282455 0.009280009598958 0.003550903720212 1 -force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 -force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 -force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 -force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 -force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 -force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 -force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 -force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 -force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 -force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 -force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 -force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 -force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 -force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 -force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 -force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 -force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 -force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 -force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 -force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 -force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 -force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 -force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 -force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 -force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 -force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 -force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 -force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 -force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 -force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 -force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 -force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 -force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 -force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 -force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 - -# Energy components: - A_diel = -0.5520817657706983 - Eewald = 38770.7949928904708941 - EH = 39738.1618029754172312 - Eloc = -79577.9549065649043769 - Enl = -270.1277374653776633 - EvdW = -0.3326955674138712 - Exc = -796.5618471953540620 - Exc_core = 594.6256479051780843 - KE = 421.1007285301809588 - MuShift = -0.0084208898122683 -------------------------------------- - Etot = -1120.8545171473820119 - TS = 0.0019585648597569 -------------------------------------- - F = -1120.8564757122417177 - muN = -61.8659824567202961 -------------------------------------- - G = -1058.9904932555214145 - -IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 - -#--- Lowdin population analysis --- -# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 -# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 -# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 -# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 -# oxidation-state N -1.094 -# magnetic-moments N -0.027 - - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] -ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] - SubspaceRotationAdjust: set factor to 0.0938 -ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] - SubspaceRotationAdjust: set factor to 0.0801 -ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] - SubspaceRotationAdjust: set factor to 0.0574 -ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] - SubspaceRotationAdjust: set factor to 0.0495 -ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] - SubspaceRotationAdjust: set factor to 0.083 -ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0597 -ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] - SubspaceRotationAdjust: set factor to 0.0825 -ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] - SubspaceRotationAdjust: set factor to 0.0344 -ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0356 -ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] - SubspaceRotationAdjust: set factor to 0.0424 -ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] - SubspaceRotationAdjust: set factor to 0.0624 -ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] - SubspaceRotationAdjust: set factor to 0.0586 -ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.185e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 -Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] -ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] - SubspaceRotationAdjust: set factor to 0.0325 -ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] - SubspaceRotationAdjust: set factor to 0.0235 -ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] - SubspaceRotationAdjust: set factor to 0.0251 -ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] - SubspaceRotationAdjust: set factor to 0.0271 -ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] - SubspaceRotationAdjust: set factor to 0.034 -ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] - SubspaceRotationAdjust: set factor to 0.0372 -ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] - SubspaceRotationAdjust: set factor to 0.0457 -ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] - SubspaceRotationAdjust: set factor to 0.0516 -ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] - SubspaceRotationAdjust: set factor to 0.0537 -ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] - SubspaceRotationAdjust: set factor to 0.0576 -ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] - SubspaceRotationAdjust: set factor to 0.0613 -ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] - SubspaceRotationAdjust: set factor to 0.0668 -ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] - SubspaceRotationAdjust: set factor to 0.0823 -ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] - SubspaceRotationAdjust: set factor to 0.0898 -ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] - SubspaceRotationAdjust: set factor to 0.116 -ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] - SubspaceRotationAdjust: set factor to 0.15 -ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] - SubspaceRotationAdjust: set factor to 0.148 -ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] - SubspaceRotationAdjust: set factor to 0.138 -ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] - SubspaceRotationAdjust: set factor to 0.0809 -ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] - SubspaceRotationAdjust: set factor to 0.09 -ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] - SubspaceRotationAdjust: set factor to 0.0946 -ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] - SubspaceRotationAdjust: set factor to 0.0931 -ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] - SubspaceRotationAdjust: set factor to 0.137 -ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] - SubspaceRotationAdjust: set factor to 0.167 -ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] - SubspaceRotationAdjust: set factor to 0.195 -ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] - SubspaceRotationAdjust: set factor to 0.128 -ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.240e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 - -# Ionic positions in cartesian coordinates: -ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 -ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 -ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 -ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 -ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 -ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 -ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 -ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 -ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 - -# Forces in Cartesian coordinates: -force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 -force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 -force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 -force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 -force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 -force C -0.000054415932264 0.004299284865123 0.005140866661383 1 -force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 -force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 -force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 -force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 -force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 -force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 -force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 -force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 -force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 -force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 -force C -0.000047774071816 0.000479137029067 0.001623561632319 1 -force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 -force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 -force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 -force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 -force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 -force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 -force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 -force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 -force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 -force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 -force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 -force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 -force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 -force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 -force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 -force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 -force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 -force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 -force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 -force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 -force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 -force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 -force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 -force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 - -# Energy components: - A_diel = -0.5707683957829115 - Eewald = 38756.7710350306733744 - EH = 39732.6852943400299409 - Eloc = -79558.4555548908829223 - Enl = -270.1289788131679757 - EvdW = -0.3325608525674292 - Exc = -796.5774800527392472 - Exc_core = 594.6256223180482721 - KE = 421.1049263588306530 - MuShift = -0.0088016449665616 -------------------------------------- - Etot = -1120.8872666025299623 - TS = 0.0019273280457110 -------------------------------------- - F = -1120.8891939305756296 - muN = -61.8712266671527331 -------------------------------------- - G = -1059.0179672634228609 - -IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 - -#--- Lowdin population analysis --- -# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 -# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 -# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 -# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 -# oxidation-state N -1.036 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] -ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] - SubspaceRotationAdjust: set factor to 0.0616 -ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] - SubspaceRotationAdjust: set factor to 0.0875 -ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] - SubspaceRotationAdjust: set factor to 0.086 -ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] - SubspaceRotationAdjust: set factor to 0.0361 -ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] - SubspaceRotationAdjust: set factor to 0.051 -ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] - SubspaceRotationAdjust: set factor to 0.0442 -ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0281 -ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] - SubspaceRotationAdjust: set factor to 0.0342 -ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] - SubspaceRotationAdjust: set factor to 0.054 -ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] - SubspaceRotationAdjust: set factor to 0.0443 -ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] - SubspaceRotationAdjust: set factor to 0.0589 -ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.791e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 -Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] -ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] - SubspaceRotationAdjust: set factor to 0.0308 -ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] - SubspaceRotationAdjust: set factor to 0.0407 -ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] - SubspaceRotationAdjust: set factor to 0.0418 -ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] - SubspaceRotationAdjust: set factor to 0.0351 -ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] - SubspaceRotationAdjust: set factor to 0.0302 -ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.0263 -ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] - SubspaceRotationAdjust: set factor to 0.0289 -ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] - SubspaceRotationAdjust: set factor to 0.0242 -ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] - SubspaceRotationAdjust: set factor to 0.035 -ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] - SubspaceRotationAdjust: set factor to 0.0388 -ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] - SubspaceRotationAdjust: set factor to 0.0532 -ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] - SubspaceRotationAdjust: set factor to 0.0498 -ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] - SubspaceRotationAdjust: set factor to 0.0612 -ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] - SubspaceRotationAdjust: set factor to 0.0723 -ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] - SubspaceRotationAdjust: set factor to 0.0822 -ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] - SubspaceRotationAdjust: set factor to 0.098 -ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] - SubspaceRotationAdjust: set factor to 0.0745 -ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] - SubspaceRotationAdjust: set factor to 0.079 -ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] - SubspaceRotationAdjust: set factor to 0.0984 -ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] - SubspaceRotationAdjust: set factor to 0.0911 -ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] - SubspaceRotationAdjust: set factor to 0.0787 -ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] - SubspaceRotationAdjust: set factor to 0.0833 -ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] - SubspaceRotationAdjust: set factor to 0.126 -ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.169 -ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] - SubspaceRotationAdjust: set factor to 0.162 -ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] - SubspaceRotationAdjust: set factor to 0.232 -ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] - SubspaceRotationAdjust: set factor to 0.207 -ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] - SubspaceRotationAdjust: set factor to 0.261 -ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] - SubspaceRotationAdjust: set factor to 0.3 -ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] - SubspaceRotationAdjust: set factor to 0.19 -ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] - SubspaceRotationAdjust: set factor to 0.131 -ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.347e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 - -# Ionic positions in cartesian coordinates: -ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 -ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 -ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 -ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 -ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 -ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 -ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 -ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 -ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 - -# Forces in Cartesian coordinates: -force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 -force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 -force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 -force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 -force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 -force C 0.000064497720986 0.005164250476068 0.004620663040566 1 -force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 -force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 -force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 -force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 -force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 -force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 -force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 -force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 -force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 -force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 -force C -0.000034812838480 0.000198684579589 0.002158680190135 1 -force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 -force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 -force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 -force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 -force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 -force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 -force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 -force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 -force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 -force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 -force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 -force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 -force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 -force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 -force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 -force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 -force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 -force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 -force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 -force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 -force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 -force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 -force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 -force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 - -# Energy components: - A_diel = -0.6017999088258488 - Eewald = 38747.6436483572615543 - EH = 39727.2466259735301719 - Eloc = -79543.9370673291268758 - Enl = -270.1374359284492357 - EvdW = -0.3325479994262917 - Exc = -796.6218297879697730 - Exc_core = 594.6254758271419405 - KE = 421.2131575782876212 - MuShift = -0.0087621959431202 -------------------------------------- - Etot = -1120.9105354135226662 - TS = 0.0018592357082178 -------------------------------------- - F = -1120.9123946492309187 - muN = -61.8706833285322375 -------------------------------------- - G = -1059.0417113206985960 - -IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 - -#--- Lowdin population analysis --- -# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 -# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 -# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 -# oxidation-state N -0.958 -# magnetic-moments N -0.030 - - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 -Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] -ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] - SubspaceRotationAdjust: set factor to 0.0726 -ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] - SubspaceRotationAdjust: set factor to 0.0569 -ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] - SubspaceRotationAdjust: set factor to 0.0611 -ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] - SubspaceRotationAdjust: set factor to 0.0451 -ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] - SubspaceRotationAdjust: set factor to 0.0295 -ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] - SubspaceRotationAdjust: set factor to 0.0591 -ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] - SubspaceRotationAdjust: set factor to 0.074 -ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.075 -ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] - SubspaceRotationAdjust: set factor to 0.0674 -ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] - SubspaceRotationAdjust: set factor to 0.0797 -ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] - SubspaceRotationAdjust: set factor to 0.0677 -ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] - SubspaceRotationAdjust: set factor to 0.0684 -ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.630e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 - -# Ionic positions in cartesian coordinates: -ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 -ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 -ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 -ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 -ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 -ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 -ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 -ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 -ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 - -# Forces in Cartesian coordinates: -force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 -force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 -force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 -force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 -force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 -force C 0.000020202100229 0.004191701608925 0.003307755851012 1 -force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 -force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 -force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 -force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 -force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 -force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 -force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 -force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 -force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 -force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 -force C -0.000055294629132 0.000251629221638 0.002138593305189 1 -force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 -force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 -force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 -force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 -force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 -force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 -force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 -force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 -force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 -force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 -force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 -force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 -force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 -force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 -force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 -force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 -force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 -force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 -force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 -force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 -force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 -force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 -force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 -force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 - -# Energy components: - A_diel = -0.6118388452893918 - Eewald = 38749.0553856746046222 - EH = 39728.1279658669227501 - Eloc = -79546.2562491338321706 - Enl = -270.1410790056738165 - EvdW = -0.3326080487741668 - Exc = -796.6406216852557236 - Exc_core = 594.6255026577516674 - KE = 421.2684762030652337 - MuShift = -0.0086197941512999 -------------------------------------- - Etot = -1120.9136861106244396 - TS = 0.0018157133271025 -------------------------------------- - F = -1120.9155018239514447 - muN = -61.8687220025886688 -------------------------------------- - G = -1059.0467798213628612 - -IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 -# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 -# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 -# oxidation-state N -0.931 -# magnetic-moments N -0.024 - - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 -Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] -ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] - SubspaceRotationAdjust: set factor to 0.0598 -ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] - SubspaceRotationAdjust: set factor to 0.0421 -ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] - SubspaceRotationAdjust: set factor to 0.0293 -ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] - SubspaceRotationAdjust: set factor to 0.0453 -ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] - SubspaceRotationAdjust: set factor to 0.0519 -ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] - SubspaceRotationAdjust: set factor to 0.0447 -ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] - SubspaceRotationAdjust: set factor to 0.0536 -ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] - SubspaceRotationAdjust: set factor to 0.0701 -ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] - SubspaceRotationAdjust: set factor to 0.0772 -ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] - SubspaceRotationAdjust: set factor to 0.0965 -ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] - SubspaceRotationAdjust: set factor to 0.0957 -ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.501e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 - -# Ionic positions in cartesian coordinates: -ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 -ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 -ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 -ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 -ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 -ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 -ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 -ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 -ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 - -# Forces in Cartesian coordinates: -force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 -force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 -force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 -force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 -force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 -force C 0.000042589973823 0.003017898500597 0.001816849585111 1 -force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 -force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 -force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 -force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 -force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 -force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 -force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 -force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 -force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 -force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 -force C -0.000053809031958 0.000319088929691 0.001865340490761 1 -force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 -force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 -force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 -force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 -force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 -force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 -force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 -force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 -force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 -force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 -force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 -force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 -force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 -force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 -force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 -force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 -force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 -force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 -force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 -force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 -force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 -force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 -force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 -force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 - -# Energy components: - A_diel = -0.6269840396748644 - Eewald = 38751.3403470910270698 - EH = 39729.4054605848286883 - Eloc = -79549.8314249258983182 - Enl = -270.1434151435408921 - EvdW = -0.3326799817897925 - Exc = -796.6546182001472971 - Exc_core = 594.6256431408623939 - KE = 421.3105981131880071 - MuShift = -0.0084308612387170 -------------------------------------- - Etot = -1120.9155042223871988 - TS = 0.0017688078817831 -------------------------------------- - F = -1120.9172730302689160 - muN = -61.8661197950019215 -------------------------------------- - G = -1059.0511532352670656 - -IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 - -#--- Lowdin population analysis --- -# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 -# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 -# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 -# oxidation-state N -0.911 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 -Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] -ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] - SubspaceRotationAdjust: set factor to 0.0534 -ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] - SubspaceRotationAdjust: set factor to 0.0541 -ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] - SubspaceRotationAdjust: set factor to 0.0619 -ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] - SubspaceRotationAdjust: set factor to 0.0521 -ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] - SubspaceRotationAdjust: set factor to 0.0355 -ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] - SubspaceRotationAdjust: set factor to 0.0282 -ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] - SubspaceRotationAdjust: set factor to 0.0298 -ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] - SubspaceRotationAdjust: set factor to 0.0413 -ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] - SubspaceRotationAdjust: set factor to 0.0568 -ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.444e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 - -# Ionic positions in cartesian coordinates: -ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 -ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 -ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 -ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 -ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 -ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 -ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 -ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 -ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 - -# Forces in Cartesian coordinates: -force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 -force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 -force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 -force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 -force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 -force C 0.000037606778520 0.001951246054116 0.000734625190565 1 -force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 -force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 -force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 -force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 -force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 -force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 -force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 -force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 -force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 -force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 -force C -0.000025755674739 0.000293212753048 0.001319421509704 1 -force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 -force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 -force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 -force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 -force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 -force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 -force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 -force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 -force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 -force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 -force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 -force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 -force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 -force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 -force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 -force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 -force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 -force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 -force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 -force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 -force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 -force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 -force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 -force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 - -# Energy components: - A_diel = -0.6444303774905467 - Eewald = 38755.4371147923957324 - EH = 39732.0201970120979240 - Eloc = -79556.5448439156316454 - Enl = -270.1453124230117737 - EvdW = -0.3327787764461141 - Exc = -796.6640565818037203 - Exc_core = 594.6258085250892691 - KE = 421.3401734371097405 - MuShift = -0.0082060486770553 -------------------------------------- - Etot = -1120.9163343563689068 - TS = 0.0017149449460560 -------------------------------------- - F = -1120.9180493013150226 - muN = -61.8630234104410945 -------------------------------------- - G = -1059.0550258908738215 - -IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 - -#--- Lowdin population analysis --- -# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 -# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 -# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 -# oxidation-state N -0.895 -# magnetic-moments N -0.015 - - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 -Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] -ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] - SubspaceRotationAdjust: set factor to 0.0626 -ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] - SubspaceRotationAdjust: set factor to 0.04 -ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] - SubspaceRotationAdjust: set factor to 0.0432 -ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] - SubspaceRotationAdjust: set factor to 0.0538 -ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] - SubspaceRotationAdjust: set factor to 0.0279 -ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] - SubspaceRotationAdjust: set factor to 0.0505 -ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] - SubspaceRotationAdjust: set factor to 0.0463 -ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] - SubspaceRotationAdjust: set factor to 0.0375 -ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0557 -ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0605 -ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] - SubspaceRotationAdjust: set factor to 0.0923 -ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.217e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 - -# Ionic positions in cartesian coordinates: -ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 -ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 -ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 -ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 -ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 -ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 -ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 -ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 -ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 - -# Forces in Cartesian coordinates: -force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 -force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 -force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 -force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 -force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 -force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 -force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 -force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 -force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 -force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 -force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 -force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 -force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 -force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 -force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 -force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 -force C -0.000032506140577 0.000302694304285 0.001031080266242 1 -force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 -force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 -force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 -force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 -force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 -force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 -force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 -force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 -force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 -force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 -force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 -force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 -force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 -force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 -force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 -force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 -force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 -force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 -force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 -force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 -force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 -force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 -force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 -force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 - -# Energy components: - A_diel = -0.6652799721293755 - Eewald = 38763.4775161221987219 - EH = 39738.4559500552277314 - Eloc = -79571.0164374760206556 - Enl = -270.1480003888457873 - EvdW = -0.3329362004130016 - Exc = -796.6726736638231614 - Exc_core = 594.6257586468889258 - KE = 421.3673752214735373 - MuShift = -0.0079799506877409 -------------------------------------- - Etot = -1120.9167076061280568 - TS = 0.0016405844501551 -------------------------------------- - F = -1120.9183481905781719 - muN = -61.8599093214499334 -------------------------------------- - G = -1059.0584388691281674 - -IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 - -#--- Lowdin population analysis --- -# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 -# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 -# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 -# oxidation-state N -0.884 -# magnetic-moments N -0.012 - - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 -Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] -ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] - SubspaceRotationAdjust: set factor to 0.12 -ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] - SubspaceRotationAdjust: set factor to 0.0735 -ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] - SubspaceRotationAdjust: set factor to 0.0782 -ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] - SubspaceRotationAdjust: set factor to 0.0811 -ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] - SubspaceRotationAdjust: set factor to 0.066 -ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] - SubspaceRotationAdjust: set factor to 0.0592 -ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] - SubspaceRotationAdjust: set factor to 0.0487 -ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] - SubspaceRotationAdjust: set factor to 0.0387 -ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] - SubspaceRotationAdjust: set factor to 0.0312 -ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] - SubspaceRotationAdjust: set factor to 0.037 -ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] - SubspaceRotationAdjust: set factor to 0.0379 -ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] - SubspaceRotationAdjust: set factor to 0.0459 -ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] - SubspaceRotationAdjust: set factor to 0.0491 -ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] - SubspaceRotationAdjust: set factor to 0.058 -ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] - SubspaceRotationAdjust: set factor to 0.062 -ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] - SubspaceRotationAdjust: set factor to 0.0719 -ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] - SubspaceRotationAdjust: set factor to 0.0573 -ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] - SubspaceRotationAdjust: set factor to 0.0511 -ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.305e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 - -# Ionic positions in cartesian coordinates: -ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 -ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 -ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 -ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 -ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 -ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 -ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 -ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 -ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 - -# Forces in Cartesian coordinates: -force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 -force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 -force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 -force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 -force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 -force C 0.000072159316459 0.001252335986685 0.001609436916569 1 -force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 -force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 -force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 -force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 -force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 -force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 -force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 -force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 -force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 -force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 -force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 -force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 -force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 -force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 -force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 -force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 -force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 -force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 -force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 -force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 -force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 -force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 -force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 -force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 -force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 -force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 -force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 -force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 -force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 -force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 -force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 -force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 -force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 -force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 -force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 - -# Energy components: - A_diel = -0.6897056104240998 - Eewald = 38769.6900734416776686 - EH = 39743.4606667840489536 - Eloc = -79582.2133746949984925 - Enl = -270.1478890031953597 - EvdW = -0.3330681347070247 - Exc = -796.6734763226399991 - Exc_core = 594.6258300946381041 - KE = 421.3727504138347513 - MuShift = -0.0077678922655923 -------------------------------------- - Etot = -1120.9159609240275586 - TS = 0.0015630114396621 -------------------------------------- - F = -1120.9175239354672158 - muN = -61.8569886019870978 -------------------------------------- - G = -1059.0605353334801748 - -IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 - -#--- Lowdin population analysis --- -# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 -# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 -# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 -# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 -# oxidation-state N -0.869 -# magnetic-moments N -0.010 - - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 -Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] -ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] - SubspaceRotationAdjust: set factor to 0.0249 -ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] - SubspaceRotationAdjust: set factor to 0.0485 -ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] - SubspaceRotationAdjust: set factor to 0.0313 -ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] - SubspaceRotationAdjust: set factor to 0.0337 -ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] - SubspaceRotationAdjust: set factor to 0.0476 -ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] - SubspaceRotationAdjust: set factor to 0.0934 -ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] - SubspaceRotationAdjust: set factor to 0.0655 -ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] - SubspaceRotationAdjust: set factor to 0.0693 -ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.0659 -ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] - SubspaceRotationAdjust: set factor to 0.0896 -ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.256e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 - -# Ionic positions in cartesian coordinates: -ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 -ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 -ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 -ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 -ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 -ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 -ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 -ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 -ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 - -# Forces in Cartesian coordinates: -force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 -force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 -force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 -force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 -force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 -force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 -force C 0.000014794201877 0.000006712553073 0.000815489906254 1 -force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 -force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 -force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 -force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 -force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 -force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 -force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 -force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 -force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 -force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 -force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 -force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 -force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 -force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 -force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 -force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 -force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 -force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 -force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 -force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 -force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 -force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 -force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 -force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 -force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 -force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 -force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 -force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 -force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 -force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 -force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 -force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 -force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 -force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 - -# Energy components: - A_diel = -0.7118523933825396 - Eewald = 38779.6693761472270126 - EH = 39752.6947013274257188 - Eloc = -79601.4249698905332480 - Enl = -270.1534625975173185 - EvdW = -0.3332234850449560 - Exc = -796.6865276257407231 - Exc_core = 594.6258066030057989 - KE = 421.4123961704768817 - MuShift = -0.0076089625025492 -------------------------------------- - Etot = -1120.9153647065857058 - TS = 0.0014892958831286 -------------------------------------- - F = -1120.9168540024688809 - muN = -61.8547996332706518 -------------------------------------- - G = -1059.0620543691982220 - -IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 - -#--- Lowdin population analysis --- -# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 -# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 -# oxidation-state N -0.863 -# magnetic-moments N -0.008 - - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 -Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] -ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] - SubspaceRotationAdjust: set factor to 0.0262 -ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] - SubspaceRotationAdjust: set factor to 0.0316 -ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] - SubspaceRotationAdjust: set factor to 0.0336 -ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] - SubspaceRotationAdjust: set factor to 0.053 -ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] - SubspaceRotationAdjust: set factor to 0.038 -ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] - SubspaceRotationAdjust: set factor to 0.0384 -ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] - SubspaceRotationAdjust: set factor to 0.0292 -ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] - SubspaceRotationAdjust: set factor to 0.0359 -ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] - SubspaceRotationAdjust: set factor to 0.0509 -ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] - SubspaceRotationAdjust: set factor to 0.0555 -ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] - SubspaceRotationAdjust: set factor to 0.0892 -ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] - SubspaceRotationAdjust: set factor to 0.0821 -ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] - SubspaceRotationAdjust: set factor to 0.0675 -ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] - SubspaceRotationAdjust: set factor to 0.0673 -ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] - SubspaceRotationAdjust: set factor to 0.091 -ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] - SubspaceRotationAdjust: set factor to 0.0829 -ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] - SubspaceRotationAdjust: set factor to 0.0608 -ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] - SubspaceRotationAdjust: set factor to 0.0916 -ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] - SubspaceRotationAdjust: set factor to 0.0758 -ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] - SubspaceRotationAdjust: set factor to 0.093 -ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] - SubspaceRotationAdjust: set factor to 0.114 -ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] - SubspaceRotationAdjust: set factor to 0.092 -ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] - SubspaceRotationAdjust: set factor to 0.0956 -ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] - SubspaceRotationAdjust: set factor to 0.111 -ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] - SubspaceRotationAdjust: set factor to 0.105 -ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] - SubspaceRotationAdjust: set factor to 0.0948 -ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] - SubspaceRotationAdjust: set factor to 0.119 -ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] - SubspaceRotationAdjust: set factor to 0.0926 -ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] - SubspaceRotationAdjust: set factor to 0.163 -ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] - SubspaceRotationAdjust: set factor to 0.159 -ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] - SubspaceRotationAdjust: set factor to 0.145 -ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] - SubspaceRotationAdjust: set factor to 0.334 -ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] - SubspaceRotationAdjust: set factor to 0.308 -ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] - SubspaceRotationAdjust: set factor to 0.346 -ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] - SubspaceRotationAdjust: set factor to 0.351 -ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] - SubspaceRotationAdjust: set factor to 0.463 -ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] - SubspaceRotationAdjust: set factor to 0.284 -ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] - SubspaceRotationAdjust: set factor to 0.297 -ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] - SubspaceRotationAdjust: set factor to 0.253 -ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] - SubspaceRotationAdjust: set factor to 0.219 -ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] - SubspaceRotationAdjust: set factor to 0.204 -ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.068e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 - -# Ionic positions in cartesian coordinates: -ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 -ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 -ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 -ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 -ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 -ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 -ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 -ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 -ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 - -# Forces in Cartesian coordinates: -force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 -force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 -force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 -force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 -force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 -force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 -force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 -force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 -force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 -force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 -force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 -force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 -force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 -force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 -force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 -force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 -force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 -force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 -force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 -force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 -force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 -force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 -force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 -force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 -force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 -force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 -force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 -force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 -force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 -force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 -force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 -force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 -force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 -force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 -force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 -force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 -force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 -force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 -force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 -force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 -force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 - -# Energy components: - A_diel = -0.7320579393514058 - Eewald = 38794.1410491641290719 - EH = 39766.0375185524899280 - Eloc = -79629.2447557189589133 - Enl = -270.1594677016043988 - EvdW = -0.3334782106493844 - Exc = -796.7011054863980917 - Exc_core = 594.6257437730023412 - KE = 421.4606504893110923 - MuShift = -0.0074274603517292 -------------------------------------- - Etot = -1120.9133305383718380 - TS = 0.0014895137979732 -------------------------------------- - F = -1120.9148200521697163 - muN = -61.8522997709257680 -------------------------------------- - G = -1059.0625202812439056 - -IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 - -#--- Lowdin population analysis --- -# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 -# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 -# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.851 -# magnetic-moments N -0.004 - - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 -Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] -ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] - SubspaceRotationAdjust: set factor to 0.0882 -ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] - SubspaceRotationAdjust: set factor to 0.0986 -ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] - SubspaceRotationAdjust: set factor to 0.0935 -ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] - SubspaceRotationAdjust: set factor to 0.0697 -ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] - SubspaceRotationAdjust: set factor to 0.0679 -ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] - SubspaceRotationAdjust: set factor to 0.0808 -ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] - SubspaceRotationAdjust: set factor to 0.0691 -ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] - SubspaceRotationAdjust: set factor to 0.0807 -ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] - SubspaceRotationAdjust: set factor to 0.0732 -ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] - SubspaceRotationAdjust: set factor to 0.087 -ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] - SubspaceRotationAdjust: set factor to 0.0894 -ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] - SubspaceRotationAdjust: set factor to 0.106 -ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] - SubspaceRotationAdjust: set factor to 0.089 -ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] - SubspaceRotationAdjust: set factor to 0.11 -ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.058e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 - -# Ionic positions in cartesian coordinates: -ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 -ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 -ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 -ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 -ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 -ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 -ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 -ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 -ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 - -# Forces in Cartesian coordinates: -force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 -force C -0.000130693165026 0.000127341190726 0.000126405933288 1 -force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 -force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 -force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 -force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 -force C 0.000072840408546 0.000033277444893 0.000242279343374 1 -force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 -force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 -force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 -force C -0.000491147216625 0.000222379552207 0.000234470930230 1 -force C 0.000002243732279 0.000005204114622 0.000080387235671 1 -force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 -force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 -force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 -force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 -force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 -force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 -force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 -force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 -force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 -force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 -force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 -force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 -force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 -force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 -force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 -force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 -force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 -force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 -force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 -force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 -force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 -force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 -force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 -force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 -force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 -force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 -force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 -force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 -force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 - -# Energy components: - A_diel = -0.7286928900790074 - Eewald = 38795.9260681061714422 - EH = 39768.0231878057093127 - Eloc = -79633.0231477865454508 - Enl = -270.1594417408389290 - EvdW = -0.3334999611453632 - Exc = -796.7039564091730881 - Exc_core = 594.6257512163722367 - KE = 421.4674306582320469 - MuShift = -0.0074550707430036 -------------------------------------- - Etot = -1120.9137560720330384 - TS = 0.0014752725980177 -------------------------------------- - F = -1120.9152313446311382 - muN = -61.8526800538985171 -------------------------------------- - G = -1059.0625512907326993 - -IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.849 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 -Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] -ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] - SubspaceRotationAdjust: set factor to 0.0777 -ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] - SubspaceRotationAdjust: set factor to 0.0535 -ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] - SubspaceRotationAdjust: set factor to 0.0603 -ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] - SubspaceRotationAdjust: set factor to 0.0575 -ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] - SubspaceRotationAdjust: set factor to 0.0627 -ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] - SubspaceRotationAdjust: set factor to 0.0812 -ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.171e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 - -# Ionic positions in cartesian coordinates: -ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 -ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 -ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 -ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 -ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 -ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 -ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 -ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 -ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 - -# Forces in Cartesian coordinates: -force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 -force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 -force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 -force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 -force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 -force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 -force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 -force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 -force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 -force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 -force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 -force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 -force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 -force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 -force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 -force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 -force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 -force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 -force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 -force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 -force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 -force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 -force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 -force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 -force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 -force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 -force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 -force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 -force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 -force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 -force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 -force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 -force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 -force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 -force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 -force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 -force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 -force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 -force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 -force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 -force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 - -# Energy components: - A_diel = -0.7273669922087918 - Eewald = 38796.5298414231001516 - EH = 39768.5403526348891319 - Eloc = -79634.1450405560608488 - Enl = -270.1596273416523672 - EvdW = -0.3335161594042274 - Exc = -796.7037877430670960 - Exc_core = 594.6257629160249962 - KE = 421.4670822609709830 - MuShift = -0.0074532100896885 -------------------------------------- - Etot = -1120.9137527674886314 - TS = 0.0014711591013757 -------------------------------------- - F = -1120.9152239265899880 - muN = -61.8526544267798428 -------------------------------------- - G = -1059.0625694998102517 - -IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 -# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 -Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] -ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] - SubspaceRotationAdjust: set factor to 0.0435 -ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] - SubspaceRotationAdjust: set factor to 0.0802 -ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] - SubspaceRotationAdjust: set factor to 0.069 -ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] - SubspaceRotationAdjust: set factor to 0.048 -ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] - SubspaceRotationAdjust: set factor to 0.0907 -ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] - SubspaceRotationAdjust: set factor to 0.0776 -ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 -ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.125e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 - -# Ionic positions in cartesian coordinates: -ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 -ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 -ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 -ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 -ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 -ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 -ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 -ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 -ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 - -# Forces in Cartesian coordinates: -force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 -force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 -force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 -force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 -force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 -force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 -force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 -force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 -force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 -force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 -force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 -force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 -force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 -force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 -force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 -force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 -force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 -force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 -force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 -force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 -force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 -force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 -force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 -force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 -force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 -force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 -force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 -force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 -force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 -force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 -force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 -force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 -force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 -force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 -force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 -force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 -force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 -force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 -force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 -force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 -force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 - -# Energy components: - A_diel = -0.7278852361940140 - Eewald = 38799.9547770912613487 - EH = 39771.9116527662408771 - Eloc = -79640.9448731117008720 - Enl = -270.1609106229860231 - EvdW = -0.3335812705641850 - Exc = -796.7066589994444712 - Exc_core = 594.6257932052495789 - KE = 421.4754009793348359 - MuShift = -0.0074509218982978 -------------------------------------- - Etot = -1120.9137361206994683 - TS = 0.0014677993096100 -------------------------------------- - F = -1120.9152039200091622 - muN = -61.8526229111009940 -------------------------------------- - G = -1059.0625810089081824 - -IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 -# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 -Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] -ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] - SubspaceRotationAdjust: set factor to 0.0367 -ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] - SubspaceRotationAdjust: set factor to 0.0694 -ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] - SubspaceRotationAdjust: set factor to 0.0678 -ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] - SubspaceRotationAdjust: set factor to 0.0769 -ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] - SubspaceRotationAdjust: set factor to 0.0722 -ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.750e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 - -# Ionic positions in cartesian coordinates: -ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 -ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 -ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 -ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 -ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 -ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 -ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 -ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 -ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 - -# Forces in Cartesian coordinates: -force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 -force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 -force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 -force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 -force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 -force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 -force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 -force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 -force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 -force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 -force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 -force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 -force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 -force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 -force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 -force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 -force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 -force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 -force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 -force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 -force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 -force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 -force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 -force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 -force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 -force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 -force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 -force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 -force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 -force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 -force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 -force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 -force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 -force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 -force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 -force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 -force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 -force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 -force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 -force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 -force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 - -# Energy components: - A_diel = -0.7278150050546144 - Eewald = 38802.1446665253170067 - EH = 39774.2292264261268429 - Eloc = -79645.4548552065243712 - Enl = -270.1617597387623277 - EvdW = -0.3336183495272870 - Exc = -796.7087024018451302 - Exc_core = 594.6258041871979003 - KE = 421.4806014929992557 - MuShift = -0.0074630668416212 -------------------------------------- - Etot = -1120.9139151369222418 - TS = 0.0014645869285871 -------------------------------------- - F = -1120.9153797238507195 - muN = -61.8527901856283577 -------------------------------------- - G = -1059.0625895382222552 - -IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 -# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 -Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] -ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] - SubspaceRotationAdjust: set factor to 0.0486 -ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] - SubspaceRotationAdjust: set factor to 0.0552 -ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] - SubspaceRotationAdjust: set factor to 0.0599 -ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.921e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 - -# Ionic positions in cartesian coordinates: -ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 -ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 -ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 -ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 -ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 -ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 -ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 -ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 -ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 - -# Forces in Cartesian coordinates: -force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 -force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 -force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 -force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 -force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 -force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 -force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 -force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 -force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 -force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 -force C -0.000086146806251 0.000083844841309 0.000042051860206 1 -force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 -force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 -force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 -force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 -force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 -force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 -force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 -force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 -force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 -force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 -force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 -force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 -force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 -force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 -force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 -force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 -force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 -force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 -force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 -force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 -force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 -force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 -force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 -force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 -force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 -force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 -force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 -force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 -force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 -force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 - -# Energy components: - A_diel = -0.7269950599345385 - Eewald = 38803.1912795634780196 - EH = 39775.3166089357473538 - Eloc = -79647.5920994735934073 - Enl = -270.1618154209642739 - EvdW = -0.3336358293145684 - Exc = -796.7101488293942566 - Exc_core = 594.6258099922279143 - KE = 421.4844651353773770 - MuShift = -0.0074686521623701 -------------------------------------- - Etot = -1120.9139996385417817 - TS = 0.0014609776617570 -------------------------------------- - F = -1120.9154606162035179 - muN = -61.8528671132733550 -------------------------------------- - G = -1059.0625935029302127 - -IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 -# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) - mu : -0.190000 - LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - HOMO-LUMO gap: +0.001225 - Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'kPts' ... done -End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) -Done! - -PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total -PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total -PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total -PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total -PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total -PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total -PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total -PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total -PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total -PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total -PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total -PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total -PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total -PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total -PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total -PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total -PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total -PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total -PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total -PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total -PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total -PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total -PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total - -MEMUSAGE: ColumnBundle 5.784960 GB -MEMUSAGE: complexScalarFieldTilde 0.014954 GB -MEMUSAGE: IndexArrays 0.030359 GB -MEMUSAGE: matrix 0.171459 GB -MEMUSAGE: misc 0.008798 GB -MEMUSAGE: RealKernel 0.003762 GB -MEMUSAGE: ScalarField 0.381317 GB -MEMUSAGE: ScalarFieldTilde 0.270287 GB -MEMUSAGE: Total 6.116683 GB diff --git a/tests/io/jdftx/example_files/ex_out_slice_ionmin b/tests/io/jdftx/example_files/ex_out_slice_ionmin deleted file mode 100644 index 26c5a7e5fb2..00000000000 --- a/tests/io/jdftx/example_files/ex_out_slice_ionmin +++ /dev/null @@ -1,6732 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash e155c65d) *************** - -Start date and time: Wed Jun 5 01:17:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001652 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Slab 001 -coulomb-truncation-embed 8.21814 4.57743 20.4455 -davidson-band-ratio 1.1 -dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump -dump-name $VAR -elec-cutoff 25 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 195 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 12.348814000000001 6.161090000000000 0.000000000000000 \ - 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -target-mu -0.19 no - -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 70.7507 ] -unit cell volume = 9350.26 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00388087 -0.00224385 0.0888074 ] -Minimum fftbox size, Smin = [ 56 56 320 ] -Chosen fftbox size, S = [ 56 56 320 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': - Title: N. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -9.763716. 5 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.681964 - |210> occupation: 3 eigenvalue: -0.260726 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 491 points: - l: 0 eig: -0.681964 rCut: 1.15 - l: 0 eig: 0.000000 rCut: 1.15 - l: 1 eig: -0.260729 rCut: 1.2 - l: 1 eig: 0.500000 rCut: 1.2 - Partial core density with radius 0.8 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.20 bohrs. - -Initialized 3 species with 41 total atoms. - -Folded 1 k-points by 4x4x1 to 16 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 325.000000 nBands: 195 nStates: 32 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 55826.812 , ideal nbasis = 55824.864 - ----------- Setting up coulomb interaction ---------- -Fluid mode embedding: using embedded box, but periodic Coulomb kernel. -(Fluid response is responsible for (approximate) separation between periodic images.) -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 141.501 ] -unit cell volume = 18700.5 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00194044 -0.00112192 0.0444037 ] -Chosen fftbox size, S = [ 56 56 640 ] -Integer grid location selected as the embedding center: - Grid: [ 25 24 90 ] - Lattice: [ 0.452104 0.427715 0.282269 ] - Cartesian: [ 8.21814 4.57743 20.4455 ] -Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] - -Initializing DFT-D2 calculator for fluid / solvation: - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 5.703087 bohr. -Real space sum over 1125 unit cells with max indices [ 7 7 2 ] -Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -C pseudo-atom occupations: s ( 2 ) p ( 2 ) -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -N pseudo-atom occupations: s ( 2 ) p ( 3 ) - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] -LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] -LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 -LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] -LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] -LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] -LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] -LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] -LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] -LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 -LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. -LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] -LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] -LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] -LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] -LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] -LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] -LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] -LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] -LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] -LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] -LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] -LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] -LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] -LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] -LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] -LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] -LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 -LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0137949 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Grand-canonical (fixed-potential) DFT: - R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 97.80 - - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 - FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] - SubspaceRotationAdjust: set factor to 0.53 -ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 - FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] - SubspaceRotationAdjust: set factor to 0.255 -ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. - FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 - FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] - SubspaceRotationAdjust: set factor to 0.109 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. - FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] - SubspaceRotationAdjust: set factor to 0.0676 -ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 - FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. - FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] - SubspaceRotationAdjust: set factor to 0.0795 -ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 - FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 - FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 - FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] - SubspaceRotationAdjust: set factor to 0.0671 -ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 - FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 - FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] - SubspaceRotationAdjust: set factor to 0.0427 -ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. - FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] - SubspaceRotationAdjust: set factor to 0.0291 -ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 - FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] - SubspaceRotationAdjust: set factor to 0.041 -ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 - FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] - SubspaceRotationAdjust: set factor to 0.036 -ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 - FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 - FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] - SubspaceRotationAdjust: set factor to 0.0456 -ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 - FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 - FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 - FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 - FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 - FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 - FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 - FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 - FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 - FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 - FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] - SubspaceRotationAdjust: set factor to 0.0311 -ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 - FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 - FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 - FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] - SubspaceRotationAdjust: set factor to 0.0315 -ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 - FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 - FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 - FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 - FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 - FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] - SubspaceRotationAdjust: set factor to 0.0391 -ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 - FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 - FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 - FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 - FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 - FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] - SubspaceRotationAdjust: set factor to 0.0284 -ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 - FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 - FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 - FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] - SubspaceRotationAdjust: set factor to 0.0272 -ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 - FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 - FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 - FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] - SubspaceRotationAdjust: set factor to 0.0306 -ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 - FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 - FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 - FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 - FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 - FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 - FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 - FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 - FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 - FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 -ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. - FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 - FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] - SubspaceRotationAdjust: set factor to 0.0664 -ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 -ElecMinimize: Bad step direction: g.d > 0. -ElecMinimize: Undoing step. -ElecMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 - FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] - SubspaceRotationAdjust: set factor to 0.018 -ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. - FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] - SubspaceRotationAdjust: set factor to 0.0226 -ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 - FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 - FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 - FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] - SubspaceRotationAdjust: set factor to 0.024 -ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 - FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] - SubspaceRotationAdjust: set factor to 0.0267 -ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 - FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 - FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] - SubspaceRotationAdjust: set factor to 0.0243 -ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 - FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] - SubspaceRotationAdjust: set factor to 0.0223 -ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 - FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] - SubspaceRotationAdjust: set factor to 0.0261 -ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 - FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 - FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] - SubspaceRotationAdjust: set factor to 0.0256 -ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 - FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 - FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 - FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] - SubspaceRotationAdjust: set factor to 0.0343 -ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 - FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 - FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] - SubspaceRotationAdjust: set factor to 0.0423 -ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 - FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 - FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 - FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 - FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 - FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] - SubspaceRotationAdjust: set factor to 0.0475 -ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 - FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] - SubspaceRotationAdjust: set factor to 0.0507 -ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 - FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] - SubspaceRotationAdjust: set factor to 0.0501 -ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 - FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] - SubspaceRotationAdjust: set factor to 0.0606 -ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 - FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 - FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 - FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] - SubspaceRotationAdjust: set factor to 0.0645 -ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 - FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] - SubspaceRotationAdjust: set factor to 0.0716 -ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 - FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] - SubspaceRotationAdjust: set factor to 0.0641 -ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 - FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 - FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 - FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 - FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] - SubspaceRotationAdjust: set factor to 0.078 -ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 - FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] - SubspaceRotationAdjust: set factor to 0.0757 -ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 - FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] - SubspaceRotationAdjust: set factor to 0.0846 -ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 - FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 - FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 - FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] - SubspaceRotationAdjust: set factor to 0.0917 -ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 - FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] - SubspaceRotationAdjust: set factor to 0.0977 -ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 - FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.184e-03 -Vacuum energy after initial minimize, F = -1058.928482659418250 - -Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] -ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] - SubspaceRotationAdjust: set factor to 0.0247 -ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] - SubspaceRotationAdjust: set factor to 0.0339 -ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] - SubspaceRotationAdjust: set factor to 0.0439 -ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] - SubspaceRotationAdjust: set factor to 0.0554 -ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] - SubspaceRotationAdjust: set factor to 0.0649 -ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] - SubspaceRotationAdjust: set factor to 0.0832 -ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] - SubspaceRotationAdjust: set factor to 0.14 -ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] - SubspaceRotationAdjust: set factor to 0.164 -ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] - SubspaceRotationAdjust: set factor to 0.209 -ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] - SubspaceRotationAdjust: set factor to 0.282 -ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] - SubspaceRotationAdjust: set factor to 0.409 -ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] - SubspaceRotationAdjust: set factor to 0.54 -ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] - SubspaceRotationAdjust: set factor to 0.598 -ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] - SubspaceRotationAdjust: set factor to 0.68 -ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] - SubspaceRotationAdjust: set factor to 0.764 -ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] - SubspaceRotationAdjust: set factor to 0.753 -ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] - SubspaceRotationAdjust: set factor to 0.678 -ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] - SubspaceRotationAdjust: set factor to 0.919 - SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] - SubspaceRotationAdjust: set factor to 0.569 -ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] - SubspaceRotationAdjust: set factor to 0.339 -ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] - SubspaceRotationAdjust: set factor to 0.139 -ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] - SubspaceRotationAdjust: set factor to 0.12 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] - SubspaceRotationAdjust: set factor to 0.0382 -ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] - SubspaceRotationAdjust: set factor to 0.0353 -ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] - SubspaceRotationAdjust: set factor to 0.0346 -ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] - SubspaceRotationAdjust: set factor to 0.0348 -ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] - SubspaceRotationAdjust: set factor to 0.0364 -ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] - SubspaceRotationAdjust: set factor to 0.0444 -ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] - SubspaceRotationAdjust: set factor to 0.0429 -ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] - SubspaceRotationAdjust: set factor to 0.0449 -ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] - SubspaceRotationAdjust: set factor to 0.0493 -ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] - SubspaceRotationAdjust: set factor to 0.0602 -ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] - SubspaceRotationAdjust: set factor to 0.0563 -ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] - SubspaceRotationAdjust: set factor to 0.0631 -ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] - SubspaceRotationAdjust: set factor to 0.0943 -ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] - SubspaceRotationAdjust: set factor to 0.0814 -ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] - SubspaceRotationAdjust: set factor to 0.166 -ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.200e-04 -Single-point solvation energy estimate, DeltaG = -0.062010596103164 - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - -# Ionic positions in cartesian coordinates: -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 - -# Forces in Cartesian coordinates: -force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 -force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 -force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 -force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 -force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 -force C 0.000313351282455 0.009280009598958 0.003550903720212 1 -force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 -force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 -force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 -force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 -force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 -force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 -force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 -force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 -force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 -force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 -force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 -force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 -force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 -force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 -force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 -force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 -force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 -force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 -force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 -force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 -force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 -force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 -force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 -force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 -force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 -force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 -force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 -force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 -force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 -force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 -force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 -force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 -force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 -force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 -force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 - -# Energy components: - A_diel = -0.5520817657706983 - Eewald = 38770.7949928904708941 - EH = 39738.1618029754172312 - Eloc = -79577.9549065649043769 - Enl = -270.1277374653776633 - EvdW = -0.3326955674138712 - Exc = -796.5618471953540620 - Exc_core = 594.6256479051780843 - KE = 421.1007285301809588 - MuShift = -0.0084208898122683 -------------------------------------- - Etot = -1120.8545171473820119 - TS = 0.0019585648597569 -------------------------------------- - F = -1120.8564757122417177 - muN = -61.8659824567202961 -------------------------------------- - G = -1058.9904932555214145 - -IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 - -#--- Lowdin population analysis --- -# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 -# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 -# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 -# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 -# oxidation-state N -1.094 -# magnetic-moments N -0.027 - - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] -ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] - SubspaceRotationAdjust: set factor to 0.0938 -ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] - SubspaceRotationAdjust: set factor to 0.0801 -ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] - SubspaceRotationAdjust: set factor to 0.0574 -ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] - SubspaceRotationAdjust: set factor to 0.0495 -ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] - SubspaceRotationAdjust: set factor to 0.083 -ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0597 -ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] - SubspaceRotationAdjust: set factor to 0.0825 -ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] - SubspaceRotationAdjust: set factor to 0.0344 -ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0356 -ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] - SubspaceRotationAdjust: set factor to 0.0424 -ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] - SubspaceRotationAdjust: set factor to 0.0624 -ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] - SubspaceRotationAdjust: set factor to 0.0586 -ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.185e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 -Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] -ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] - SubspaceRotationAdjust: set factor to 0.0325 -ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] - SubspaceRotationAdjust: set factor to 0.0235 -ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] - SubspaceRotationAdjust: set factor to 0.0251 -ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] - SubspaceRotationAdjust: set factor to 0.0271 -ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] - SubspaceRotationAdjust: set factor to 0.034 -ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] - SubspaceRotationAdjust: set factor to 0.0372 -ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] - SubspaceRotationAdjust: set factor to 0.0457 -ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] - SubspaceRotationAdjust: set factor to 0.0516 -ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] - SubspaceRotationAdjust: set factor to 0.0537 -ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] - SubspaceRotationAdjust: set factor to 0.0576 -ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] - SubspaceRotationAdjust: set factor to 0.0613 -ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] - SubspaceRotationAdjust: set factor to 0.0668 -ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] - SubspaceRotationAdjust: set factor to 0.0823 -ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] - SubspaceRotationAdjust: set factor to 0.0898 -ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] - SubspaceRotationAdjust: set factor to 0.116 -ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] - SubspaceRotationAdjust: set factor to 0.15 -ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] - SubspaceRotationAdjust: set factor to 0.148 -ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] - SubspaceRotationAdjust: set factor to 0.138 -ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] - SubspaceRotationAdjust: set factor to 0.0809 -ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] - SubspaceRotationAdjust: set factor to 0.09 -ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] - SubspaceRotationAdjust: set factor to 0.0946 -ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] - SubspaceRotationAdjust: set factor to 0.0931 -ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] - SubspaceRotationAdjust: set factor to 0.137 -ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] - SubspaceRotationAdjust: set factor to 0.167 -ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] - SubspaceRotationAdjust: set factor to 0.195 -ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] - SubspaceRotationAdjust: set factor to 0.128 -ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.240e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 - -# Ionic positions in cartesian coordinates: -ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 -ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 -ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 -ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 -ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 -ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 -ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 -ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 -ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 - -# Forces in Cartesian coordinates: -force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 -force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 -force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 -force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 -force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 -force C -0.000054415932264 0.004299284865123 0.005140866661383 1 -force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 -force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 -force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 -force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 -force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 -force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 -force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 -force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 -force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 -force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 -force C -0.000047774071816 0.000479137029067 0.001623561632319 1 -force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 -force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 -force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 -force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 -force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 -force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 -force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 -force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 -force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 -force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 -force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 -force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 -force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 -force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 -force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 -force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 -force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 -force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 -force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 -force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 -force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 -force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 -force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 -force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 - -# Energy components: - A_diel = -0.5707683957829115 - Eewald = 38756.7710350306733744 - EH = 39732.6852943400299409 - Eloc = -79558.4555548908829223 - Enl = -270.1289788131679757 - EvdW = -0.3325608525674292 - Exc = -796.5774800527392472 - Exc_core = 594.6256223180482721 - KE = 421.1049263588306530 - MuShift = -0.0088016449665616 -------------------------------------- - Etot = -1120.8872666025299623 - TS = 0.0019273280457110 -------------------------------------- - F = -1120.8891939305756296 - muN = -61.8712266671527331 -------------------------------------- - G = -1059.0179672634228609 - -IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 - -#--- Lowdin population analysis --- -# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 -# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 -# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 -# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 -# oxidation-state N -1.036 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] -ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] - SubspaceRotationAdjust: set factor to 0.0616 -ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] - SubspaceRotationAdjust: set factor to 0.0875 -ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] - SubspaceRotationAdjust: set factor to 0.086 -ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] - SubspaceRotationAdjust: set factor to 0.0361 -ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] - SubspaceRotationAdjust: set factor to 0.051 -ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] - SubspaceRotationAdjust: set factor to 0.0442 -ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0281 -ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] - SubspaceRotationAdjust: set factor to 0.0342 -ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] - SubspaceRotationAdjust: set factor to 0.054 -ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] - SubspaceRotationAdjust: set factor to 0.0443 -ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] - SubspaceRotationAdjust: set factor to 0.0589 -ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.791e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 -Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] -ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] - SubspaceRotationAdjust: set factor to 0.0308 -ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] - SubspaceRotationAdjust: set factor to 0.0407 -ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] - SubspaceRotationAdjust: set factor to 0.0418 -ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] - SubspaceRotationAdjust: set factor to 0.0351 -ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] - SubspaceRotationAdjust: set factor to 0.0302 -ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.0263 -ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] - SubspaceRotationAdjust: set factor to 0.0289 -ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] - SubspaceRotationAdjust: set factor to 0.0242 -ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] - SubspaceRotationAdjust: set factor to 0.035 -ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] - SubspaceRotationAdjust: set factor to 0.0388 -ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] - SubspaceRotationAdjust: set factor to 0.0532 -ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] - SubspaceRotationAdjust: set factor to 0.0498 -ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] - SubspaceRotationAdjust: set factor to 0.0612 -ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] - SubspaceRotationAdjust: set factor to 0.0723 -ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] - SubspaceRotationAdjust: set factor to 0.0822 -ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] - SubspaceRotationAdjust: set factor to 0.098 -ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] - SubspaceRotationAdjust: set factor to 0.0745 -ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] - SubspaceRotationAdjust: set factor to 0.079 -ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] - SubspaceRotationAdjust: set factor to 0.0984 -ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] - SubspaceRotationAdjust: set factor to 0.0911 -ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] - SubspaceRotationAdjust: set factor to 0.0787 -ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] - SubspaceRotationAdjust: set factor to 0.0833 -ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] - SubspaceRotationAdjust: set factor to 0.126 -ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.169 -ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] - SubspaceRotationAdjust: set factor to 0.162 -ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] - SubspaceRotationAdjust: set factor to 0.232 -ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] - SubspaceRotationAdjust: set factor to 0.207 -ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] - SubspaceRotationAdjust: set factor to 0.261 -ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] - SubspaceRotationAdjust: set factor to 0.3 -ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] - SubspaceRotationAdjust: set factor to 0.19 -ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] - SubspaceRotationAdjust: set factor to 0.131 -ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.347e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 - -# Ionic positions in cartesian coordinates: -ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 -ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 -ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 -ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 -ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 -ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 -ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 -ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 -ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 - -# Forces in Cartesian coordinates: -force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 -force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 -force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 -force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 -force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 -force C 0.000064497720986 0.005164250476068 0.004620663040566 1 -force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 -force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 -force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 -force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 -force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 -force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 -force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 -force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 -force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 -force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 -force C -0.000034812838480 0.000198684579589 0.002158680190135 1 -force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 -force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 -force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 -force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 -force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 -force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 -force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 -force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 -force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 -force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 -force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 -force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 -force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 -force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 -force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 -force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 -force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 -force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 -force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 -force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 -force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 -force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 -force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 -force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 - -# Energy components: - A_diel = -0.6017999088258488 - Eewald = 38747.6436483572615543 - EH = 39727.2466259735301719 - Eloc = -79543.9370673291268758 - Enl = -270.1374359284492357 - EvdW = -0.3325479994262917 - Exc = -796.6218297879697730 - Exc_core = 594.6254758271419405 - KE = 421.2131575782876212 - MuShift = -0.0087621959431202 -------------------------------------- - Etot = -1120.9105354135226662 - TS = 0.0018592357082178 -------------------------------------- - F = -1120.9123946492309187 - muN = -61.8706833285322375 -------------------------------------- - G = -1059.0417113206985960 - -IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 - -#--- Lowdin population analysis --- -# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 -# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 -# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 -# oxidation-state N -0.958 -# magnetic-moments N -0.030 - - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 -Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] -ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] - SubspaceRotationAdjust: set factor to 0.0726 -ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] - SubspaceRotationAdjust: set factor to 0.0569 -ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] - SubspaceRotationAdjust: set factor to 0.0611 -ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] - SubspaceRotationAdjust: set factor to 0.0451 -ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] - SubspaceRotationAdjust: set factor to 0.0295 -ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] - SubspaceRotationAdjust: set factor to 0.0591 -ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] - SubspaceRotationAdjust: set factor to 0.074 -ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.075 -ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] - SubspaceRotationAdjust: set factor to 0.0674 -ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] - SubspaceRotationAdjust: set factor to 0.0797 -ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] - SubspaceRotationAdjust: set factor to 0.0677 -ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] - SubspaceRotationAdjust: set factor to 0.0684 -ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.630e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 - -# Ionic positions in cartesian coordinates: -ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 -ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 -ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 -ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 -ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 -ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 -ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 -ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 -ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 - -# Forces in Cartesian coordinates: -force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 -force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 -force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 -force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 -force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 -force C 0.000020202100229 0.004191701608925 0.003307755851012 1 -force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 -force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 -force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 -force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 -force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 -force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 -force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 -force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 -force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 -force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 -force C -0.000055294629132 0.000251629221638 0.002138593305189 1 -force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 -force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 -force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 -force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 -force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 -force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 -force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 -force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 -force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 -force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 -force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 -force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 -force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 -force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 -force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 -force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 -force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 -force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 -force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 -force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 -force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 -force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 -force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 -force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 - -# Energy components: - A_diel = -0.6118388452893918 - Eewald = 38749.0553856746046222 - EH = 39728.1279658669227501 - Eloc = -79546.2562491338321706 - Enl = -270.1410790056738165 - EvdW = -0.3326080487741668 - Exc = -796.6406216852557236 - Exc_core = 594.6255026577516674 - KE = 421.2684762030652337 - MuShift = -0.0086197941512999 -------------------------------------- - Etot = -1120.9136861106244396 - TS = 0.0018157133271025 -------------------------------------- - F = -1120.9155018239514447 - muN = -61.8687220025886688 -------------------------------------- - G = -1059.0467798213628612 - -IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 -# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 -# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 -# oxidation-state N -0.931 -# magnetic-moments N -0.024 - - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 -Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] -ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] - SubspaceRotationAdjust: set factor to 0.0598 -ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] - SubspaceRotationAdjust: set factor to 0.0421 -ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] - SubspaceRotationAdjust: set factor to 0.0293 -ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] - SubspaceRotationAdjust: set factor to 0.0453 -ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] - SubspaceRotationAdjust: set factor to 0.0519 -ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] - SubspaceRotationAdjust: set factor to 0.0447 -ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] - SubspaceRotationAdjust: set factor to 0.0536 -ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] - SubspaceRotationAdjust: set factor to 0.0701 -ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] - SubspaceRotationAdjust: set factor to 0.0772 -ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] - SubspaceRotationAdjust: set factor to 0.0965 -ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] - SubspaceRotationAdjust: set factor to 0.0957 -ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.501e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 - -# Ionic positions in cartesian coordinates: -ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 -ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 -ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 -ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 -ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 -ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 -ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 -ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 -ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 - -# Forces in Cartesian coordinates: -force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 -force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 -force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 -force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 -force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 -force C 0.000042589973823 0.003017898500597 0.001816849585111 1 -force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 -force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 -force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 -force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 -force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 -force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 -force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 -force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 -force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 -force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 -force C -0.000053809031958 0.000319088929691 0.001865340490761 1 -force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 -force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 -force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 -force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 -force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 -force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 -force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 -force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 -force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 -force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 -force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 -force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 -force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 -force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 -force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 -force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 -force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 -force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 -force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 -force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 -force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 -force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 -force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 -force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 - -# Energy components: - A_diel = -0.6269840396748644 - Eewald = 38751.3403470910270698 - EH = 39729.4054605848286883 - Eloc = -79549.8314249258983182 - Enl = -270.1434151435408921 - EvdW = -0.3326799817897925 - Exc = -796.6546182001472971 - Exc_core = 594.6256431408623939 - KE = 421.3105981131880071 - MuShift = -0.0084308612387170 -------------------------------------- - Etot = -1120.9155042223871988 - TS = 0.0017688078817831 -------------------------------------- - F = -1120.9172730302689160 - muN = -61.8661197950019215 -------------------------------------- - G = -1059.0511532352670656 - -IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 - -#--- Lowdin population analysis --- -# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 -# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 -# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 -# oxidation-state N -0.911 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 -Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] -ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] - SubspaceRotationAdjust: set factor to 0.0534 -ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] - SubspaceRotationAdjust: set factor to 0.0541 -ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] - SubspaceRotationAdjust: set factor to 0.0619 -ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] - SubspaceRotationAdjust: set factor to 0.0521 -ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] - SubspaceRotationAdjust: set factor to 0.0355 -ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] - SubspaceRotationAdjust: set factor to 0.0282 -ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] - SubspaceRotationAdjust: set factor to 0.0298 -ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] - SubspaceRotationAdjust: set factor to 0.0413 -ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] - SubspaceRotationAdjust: set factor to 0.0568 -ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.444e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 - -# Ionic positions in cartesian coordinates: -ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 -ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 -ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 -ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 -ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 -ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 -ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 -ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 -ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 - -# Forces in Cartesian coordinates: -force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 -force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 -force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 -force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 -force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 -force C 0.000037606778520 0.001951246054116 0.000734625190565 1 -force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 -force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 -force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 -force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 -force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 -force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 -force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 -force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 -force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 -force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 -force C -0.000025755674739 0.000293212753048 0.001319421509704 1 -force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 -force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 -force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 -force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 -force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 -force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 -force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 -force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 -force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 -force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 -force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 -force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 -force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 -force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 -force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 -force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 -force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 -force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 -force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 -force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 -force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 -force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 -force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 -force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 - -# Energy components: - A_diel = -0.6444303774905467 - Eewald = 38755.4371147923957324 - EH = 39732.0201970120979240 - Eloc = -79556.5448439156316454 - Enl = -270.1453124230117737 - EvdW = -0.3327787764461141 - Exc = -796.6640565818037203 - Exc_core = 594.6258085250892691 - KE = 421.3401734371097405 - MuShift = -0.0082060486770553 -------------------------------------- - Etot = -1120.9163343563689068 - TS = 0.0017149449460560 -------------------------------------- - F = -1120.9180493013150226 - muN = -61.8630234104410945 -------------------------------------- - G = -1059.0550258908738215 - -IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 - -#--- Lowdin population analysis --- -# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 -# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 -# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 -# oxidation-state N -0.895 -# magnetic-moments N -0.015 - - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 -Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] -ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] - SubspaceRotationAdjust: set factor to 0.0626 -ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] - SubspaceRotationAdjust: set factor to 0.04 -ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] - SubspaceRotationAdjust: set factor to 0.0432 -ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] - SubspaceRotationAdjust: set factor to 0.0538 -ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] - SubspaceRotationAdjust: set factor to 0.0279 -ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] - SubspaceRotationAdjust: set factor to 0.0505 -ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] - SubspaceRotationAdjust: set factor to 0.0463 -ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] - SubspaceRotationAdjust: set factor to 0.0375 -ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0557 -ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0605 -ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] - SubspaceRotationAdjust: set factor to 0.0923 -ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.217e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 - -# Ionic positions in cartesian coordinates: -ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 -ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 -ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 -ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 -ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 -ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 -ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 -ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 -ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 - -# Forces in Cartesian coordinates: -force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 -force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 -force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 -force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 -force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 -force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 -force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 -force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 -force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 -force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 -force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 -force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 -force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 -force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 -force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 -force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 -force C -0.000032506140577 0.000302694304285 0.001031080266242 1 -force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 -force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 -force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 -force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 -force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 -force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 -force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 -force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 -force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 -force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 -force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 -force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 -force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 -force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 -force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 -force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 -force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 -force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 -force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 -force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 -force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 -force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 -force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 -force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 - -# Energy components: - A_diel = -0.6652799721293755 - Eewald = 38763.4775161221987219 - EH = 39738.4559500552277314 - Eloc = -79571.0164374760206556 - Enl = -270.1480003888457873 - EvdW = -0.3329362004130016 - Exc = -796.6726736638231614 - Exc_core = 594.6257586468889258 - KE = 421.3673752214735373 - MuShift = -0.0079799506877409 -------------------------------------- - Etot = -1120.9167076061280568 - TS = 0.0016405844501551 -------------------------------------- - F = -1120.9183481905781719 - muN = -61.8599093214499334 -------------------------------------- - G = -1059.0584388691281674 - -IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 - -#--- Lowdin population analysis --- -# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 -# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 -# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 -# oxidation-state N -0.884 -# magnetic-moments N -0.012 - - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 -Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] -ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] - SubspaceRotationAdjust: set factor to 0.12 -ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] - SubspaceRotationAdjust: set factor to 0.0735 -ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] - SubspaceRotationAdjust: set factor to 0.0782 -ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] - SubspaceRotationAdjust: set factor to 0.0811 -ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] - SubspaceRotationAdjust: set factor to 0.066 -ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] - SubspaceRotationAdjust: set factor to 0.0592 -ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] - SubspaceRotationAdjust: set factor to 0.0487 -ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] - SubspaceRotationAdjust: set factor to 0.0387 -ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] - SubspaceRotationAdjust: set factor to 0.0312 -ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] - SubspaceRotationAdjust: set factor to 0.037 -ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] - SubspaceRotationAdjust: set factor to 0.0379 -ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] - SubspaceRotationAdjust: set factor to 0.0459 -ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] - SubspaceRotationAdjust: set factor to 0.0491 -ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] - SubspaceRotationAdjust: set factor to 0.058 -ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] - SubspaceRotationAdjust: set factor to 0.062 -ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] - SubspaceRotationAdjust: set factor to 0.0719 -ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] - SubspaceRotationAdjust: set factor to 0.0573 -ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] - SubspaceRotationAdjust: set factor to 0.0511 -ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.305e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 - -# Ionic positions in cartesian coordinates: -ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 -ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 -ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 -ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 -ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 -ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 -ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 -ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 -ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 - -# Forces in Cartesian coordinates: -force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 -force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 -force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 -force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 -force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 -force C 0.000072159316459 0.001252335986685 0.001609436916569 1 -force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 -force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 -force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 -force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 -force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 -force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 -force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 -force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 -force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 -force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 -force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 -force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 -force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 -force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 -force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 -force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 -force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 -force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 -force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 -force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 -force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 -force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 -force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 -force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 -force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 -force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 -force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 -force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 -force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 -force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 -force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 -force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 -force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 -force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 -force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 - -# Energy components: - A_diel = -0.6897056104240998 - Eewald = 38769.6900734416776686 - EH = 39743.4606667840489536 - Eloc = -79582.2133746949984925 - Enl = -270.1478890031953597 - EvdW = -0.3330681347070247 - Exc = -796.6734763226399991 - Exc_core = 594.6258300946381041 - KE = 421.3727504138347513 - MuShift = -0.0077678922655923 -------------------------------------- - Etot = -1120.9159609240275586 - TS = 0.0015630114396621 -------------------------------------- - F = -1120.9175239354672158 - muN = -61.8569886019870978 -------------------------------------- - G = -1059.0605353334801748 - -IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 - -#--- Lowdin population analysis --- -# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 -# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 -# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 -# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 -# oxidation-state N -0.869 -# magnetic-moments N -0.010 - - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 -Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] -ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] - SubspaceRotationAdjust: set factor to 0.0249 -ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] - SubspaceRotationAdjust: set factor to 0.0485 -ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] - SubspaceRotationAdjust: set factor to 0.0313 -ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] - SubspaceRotationAdjust: set factor to 0.0337 -ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] - SubspaceRotationAdjust: set factor to 0.0476 -ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] - SubspaceRotationAdjust: set factor to 0.0934 -ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] - SubspaceRotationAdjust: set factor to 0.0655 -ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] - SubspaceRotationAdjust: set factor to 0.0693 -ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.0659 -ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] - SubspaceRotationAdjust: set factor to 0.0896 -ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.256e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 - -# Ionic positions in cartesian coordinates: -ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 -ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 -ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 -ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 -ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 -ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 -ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 -ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 -ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 - -# Forces in Cartesian coordinates: -force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 -force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 -force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 -force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 -force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 -force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 -force C 0.000014794201877 0.000006712553073 0.000815489906254 1 -force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 -force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 -force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 -force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 -force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 -force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 -force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 -force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 -force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 -force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 -force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 -force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 -force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 -force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 -force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 -force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 -force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 -force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 -force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 -force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 -force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 -force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 -force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 -force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 -force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 -force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 -force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 -force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 -force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 -force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 -force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 -force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 -force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 -force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 - -# Energy components: - A_diel = -0.7118523933825396 - Eewald = 38779.6693761472270126 - EH = 39752.6947013274257188 - Eloc = -79601.4249698905332480 - Enl = -270.1534625975173185 - EvdW = -0.3332234850449560 - Exc = -796.6865276257407231 - Exc_core = 594.6258066030057989 - KE = 421.4123961704768817 - MuShift = -0.0076089625025492 -------------------------------------- - Etot = -1120.9153647065857058 - TS = 0.0014892958831286 -------------------------------------- - F = -1120.9168540024688809 - muN = -61.8547996332706518 -------------------------------------- - G = -1059.0620543691982220 - -IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 - -#--- Lowdin population analysis --- -# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 -# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 -# oxidation-state N -0.863 -# magnetic-moments N -0.008 - - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 -Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] -ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] - SubspaceRotationAdjust: set factor to 0.0262 -ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] - SubspaceRotationAdjust: set factor to 0.0316 -ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] - SubspaceRotationAdjust: set factor to 0.0336 -ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] - SubspaceRotationAdjust: set factor to 0.053 -ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] - SubspaceRotationAdjust: set factor to 0.038 -ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] - SubspaceRotationAdjust: set factor to 0.0384 -ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] - SubspaceRotationAdjust: set factor to 0.0292 -ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] - SubspaceRotationAdjust: set factor to 0.0359 -ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] - SubspaceRotationAdjust: set factor to 0.0509 -ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] - SubspaceRotationAdjust: set factor to 0.0555 -ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] - SubspaceRotationAdjust: set factor to 0.0892 -ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] - SubspaceRotationAdjust: set factor to 0.0821 -ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] - SubspaceRotationAdjust: set factor to 0.0675 -ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] - SubspaceRotationAdjust: set factor to 0.0673 -ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] - SubspaceRotationAdjust: set factor to 0.091 -ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] - SubspaceRotationAdjust: set factor to 0.0829 -ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] - SubspaceRotationAdjust: set factor to 0.0608 -ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] - SubspaceRotationAdjust: set factor to 0.0916 -ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] - SubspaceRotationAdjust: set factor to 0.0758 -ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] - SubspaceRotationAdjust: set factor to 0.093 -ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] - SubspaceRotationAdjust: set factor to 0.114 -ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] - SubspaceRotationAdjust: set factor to 0.092 -ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] - SubspaceRotationAdjust: set factor to 0.0956 -ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] - SubspaceRotationAdjust: set factor to 0.111 -ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] - SubspaceRotationAdjust: set factor to 0.105 -ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] - SubspaceRotationAdjust: set factor to 0.0948 -ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] - SubspaceRotationAdjust: set factor to 0.119 -ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] - SubspaceRotationAdjust: set factor to 0.0926 -ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] - SubspaceRotationAdjust: set factor to 0.163 -ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] - SubspaceRotationAdjust: set factor to 0.159 -ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] - SubspaceRotationAdjust: set factor to 0.145 -ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] - SubspaceRotationAdjust: set factor to 0.334 -ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] - SubspaceRotationAdjust: set factor to 0.308 -ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] - SubspaceRotationAdjust: set factor to 0.346 -ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] - SubspaceRotationAdjust: set factor to 0.351 -ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] - SubspaceRotationAdjust: set factor to 0.463 -ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] - SubspaceRotationAdjust: set factor to 0.284 -ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] - SubspaceRotationAdjust: set factor to 0.297 -ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] - SubspaceRotationAdjust: set factor to 0.253 -ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] - SubspaceRotationAdjust: set factor to 0.219 -ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] - SubspaceRotationAdjust: set factor to 0.204 -ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.068e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 - -# Ionic positions in cartesian coordinates: -ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 -ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 -ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 -ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 -ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 -ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 -ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 -ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 -ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 - -# Forces in Cartesian coordinates: -force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 -force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 -force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 -force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 -force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 -force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 -force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 -force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 -force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 -force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 -force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 -force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 -force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 -force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 -force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 -force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 -force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 -force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 -force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 -force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 -force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 -force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 -force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 -force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 -force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 -force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 -force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 -force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 -force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 -force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 -force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 -force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 -force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 -force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 -force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 -force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 -force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 -force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 -force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 -force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 -force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 - -# Energy components: - A_diel = -0.7320579393514058 - Eewald = 38794.1410491641290719 - EH = 39766.0375185524899280 - Eloc = -79629.2447557189589133 - Enl = -270.1594677016043988 - EvdW = -0.3334782106493844 - Exc = -796.7011054863980917 - Exc_core = 594.6257437730023412 - KE = 421.4606504893110923 - MuShift = -0.0074274603517292 -------------------------------------- - Etot = -1120.9133305383718380 - TS = 0.0014895137979732 -------------------------------------- - F = -1120.9148200521697163 - muN = -61.8522997709257680 -------------------------------------- - G = -1059.0625202812439056 - -IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 - -#--- Lowdin population analysis --- -# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 -# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 -# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.851 -# magnetic-moments N -0.004 - - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 -Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] -ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] - SubspaceRotationAdjust: set factor to 0.0882 -ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] - SubspaceRotationAdjust: set factor to 0.0986 -ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] - SubspaceRotationAdjust: set factor to 0.0935 -ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] - SubspaceRotationAdjust: set factor to 0.0697 -ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] - SubspaceRotationAdjust: set factor to 0.0679 -ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] - SubspaceRotationAdjust: set factor to 0.0808 -ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] - SubspaceRotationAdjust: set factor to 0.0691 -ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] - SubspaceRotationAdjust: set factor to 0.0807 -ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] - SubspaceRotationAdjust: set factor to 0.0732 -ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] - SubspaceRotationAdjust: set factor to 0.087 -ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] - SubspaceRotationAdjust: set factor to 0.0894 -ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] - SubspaceRotationAdjust: set factor to 0.106 -ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] - SubspaceRotationAdjust: set factor to 0.089 -ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] - SubspaceRotationAdjust: set factor to 0.11 -ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.058e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 - -# Ionic positions in cartesian coordinates: -ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 -ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 -ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 -ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 -ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 -ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 -ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 -ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 -ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 - -# Forces in Cartesian coordinates: -force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 -force C -0.000130693165026 0.000127341190726 0.000126405933288 1 -force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 -force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 -force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 -force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 -force C 0.000072840408546 0.000033277444893 0.000242279343374 1 -force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 -force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 -force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 -force C -0.000491147216625 0.000222379552207 0.000234470930230 1 -force C 0.000002243732279 0.000005204114622 0.000080387235671 1 -force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 -force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 -force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 -force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 -force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 -force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 -force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 -force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 -force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 -force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 -force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 -force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 -force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 -force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 -force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 -force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 -force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 -force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 -force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 -force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 -force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 -force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 -force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 -force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 -force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 -force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 -force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 -force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 -force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 - -# Energy components: - A_diel = -0.7286928900790074 - Eewald = 38795.9260681061714422 - EH = 39768.0231878057093127 - Eloc = -79633.0231477865454508 - Enl = -270.1594417408389290 - EvdW = -0.3334999611453632 - Exc = -796.7039564091730881 - Exc_core = 594.6257512163722367 - KE = 421.4674306582320469 - MuShift = -0.0074550707430036 -------------------------------------- - Etot = -1120.9137560720330384 - TS = 0.0014752725980177 -------------------------------------- - F = -1120.9152313446311382 - muN = -61.8526800538985171 -------------------------------------- - G = -1059.0625512907326993 - -IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.849 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 -Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] -ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] - SubspaceRotationAdjust: set factor to 0.0777 -ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] - SubspaceRotationAdjust: set factor to 0.0535 -ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] - SubspaceRotationAdjust: set factor to 0.0603 -ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] - SubspaceRotationAdjust: set factor to 0.0575 -ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] - SubspaceRotationAdjust: set factor to 0.0627 -ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] - SubspaceRotationAdjust: set factor to 0.0812 -ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.171e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 - -# Ionic positions in cartesian coordinates: -ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 -ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 -ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 -ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 -ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 -ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 -ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 -ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 -ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 - -# Forces in Cartesian coordinates: -force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 -force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 -force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 -force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 -force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 -force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 -force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 -force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 -force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 -force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 -force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 -force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 -force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 -force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 -force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 -force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 -force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 -force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 -force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 -force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 -force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 -force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 -force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 -force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 -force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 -force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 -force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 -force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 -force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 -force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 -force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 -force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 -force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 -force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 -force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 -force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 -force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 -force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 -force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 -force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 -force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 - -# Energy components: - A_diel = -0.7273669922087918 - Eewald = 38796.5298414231001516 - EH = 39768.5403526348891319 - Eloc = -79634.1450405560608488 - Enl = -270.1596273416523672 - EvdW = -0.3335161594042274 - Exc = -796.7037877430670960 - Exc_core = 594.6257629160249962 - KE = 421.4670822609709830 - MuShift = -0.0074532100896885 -------------------------------------- - Etot = -1120.9137527674886314 - TS = 0.0014711591013757 -------------------------------------- - F = -1120.9152239265899880 - muN = -61.8526544267798428 -------------------------------------- - G = -1059.0625694998102517 - -IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 -# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 -Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] -ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] - SubspaceRotationAdjust: set factor to 0.0435 -ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] - SubspaceRotationAdjust: set factor to 0.0802 -ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] - SubspaceRotationAdjust: set factor to 0.069 -ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] - SubspaceRotationAdjust: set factor to 0.048 -ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] - SubspaceRotationAdjust: set factor to 0.0907 -ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] - SubspaceRotationAdjust: set factor to 0.0776 -ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 -ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.125e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 - -# Ionic positions in cartesian coordinates: -ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 -ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 -ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 -ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 -ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 -ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 -ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 -ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 -ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 - -# Forces in Cartesian coordinates: -force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 -force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 -force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 -force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 -force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 -force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 -force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 -force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 -force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 -force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 -force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 -force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 -force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 -force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 -force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 -force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 -force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 -force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 -force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 -force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 -force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 -force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 -force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 -force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 -force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 -force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 -force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 -force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 -force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 -force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 -force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 -force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 -force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 -force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 -force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 -force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 -force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 -force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 -force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 -force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 -force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 - -# Energy components: - A_diel = -0.7278852361940140 - Eewald = 38799.9547770912613487 - EH = 39771.9116527662408771 - Eloc = -79640.9448731117008720 - Enl = -270.1609106229860231 - EvdW = -0.3335812705641850 - Exc = -796.7066589994444712 - Exc_core = 594.6257932052495789 - KE = 421.4754009793348359 - MuShift = -0.0074509218982978 -------------------------------------- - Etot = -1120.9137361206994683 - TS = 0.0014677993096100 -------------------------------------- - F = -1120.9152039200091622 - muN = -61.8526229111009940 -------------------------------------- - G = -1059.0625810089081824 - -IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 -# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 -Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] -ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] - SubspaceRotationAdjust: set factor to 0.0367 -ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] - SubspaceRotationAdjust: set factor to 0.0694 -ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] - SubspaceRotationAdjust: set factor to 0.0678 -ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] - SubspaceRotationAdjust: set factor to 0.0769 -ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] - SubspaceRotationAdjust: set factor to 0.0722 -ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.750e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 - -# Ionic positions in cartesian coordinates: -ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 -ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 -ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 -ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 -ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 -ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 -ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 -ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 -ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 - -# Forces in Cartesian coordinates: -force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 -force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 -force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 -force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 -force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 -force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 -force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 -force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 -force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 -force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 -force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 -force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 -force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 -force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 -force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 -force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 -force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 -force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 -force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 -force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 -force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 -force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 -force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 -force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 -force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 -force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 -force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 -force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 -force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 -force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 -force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 -force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 -force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 -force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 -force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 -force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 -force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 -force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 -force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 -force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 -force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 - -# Energy components: - A_diel = -0.7278150050546144 - Eewald = 38802.1446665253170067 - EH = 39774.2292264261268429 - Eloc = -79645.4548552065243712 - Enl = -270.1617597387623277 - EvdW = -0.3336183495272870 - Exc = -796.7087024018451302 - Exc_core = 594.6258041871979003 - KE = 421.4806014929992557 - MuShift = -0.0074630668416212 -------------------------------------- - Etot = -1120.9139151369222418 - TS = 0.0014645869285871 -------------------------------------- - F = -1120.9153797238507195 - muN = -61.8527901856283577 -------------------------------------- - G = -1059.0625895382222552 - -IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 -# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 -Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] -ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] - SubspaceRotationAdjust: set factor to 0.0486 -ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] - SubspaceRotationAdjust: set factor to 0.0552 -ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] - SubspaceRotationAdjust: set factor to 0.0599 -ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.921e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 - -# Ionic positions in cartesian coordinates: -ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 -ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 -ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 -ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 -ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 -ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 -ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 -ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 -ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 - -# Forces in Cartesian coordinates: -force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 -force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 -force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 -force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 -force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 -force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 -force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 -force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 -force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 -force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 -force C -0.000086146806251 0.000083844841309 0.000042051860206 1 -force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 -force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 -force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 -force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 -force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 -force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 -force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 -force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 -force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 -force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 -force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 -force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 -force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 -force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 -force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 -force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 -force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 -force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 -force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 -force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 -force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 -force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 -force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 -force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 -force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 -force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 -force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 -force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 -force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 -force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 - -# Energy components: - A_diel = -0.7269950599345385 - Eewald = 38803.1912795634780196 - EH = 39775.3166089357473538 - Eloc = -79647.5920994735934073 - Enl = -270.1618154209642739 - EvdW = -0.3336358293145684 - Exc = -796.7101488293942566 - Exc_core = 594.6258099922279143 - KE = 421.4844651353773770 - MuShift = -0.0074686521623701 -------------------------------------- - Etot = -1120.9139996385417817 - TS = 0.0014609776617570 -------------------------------------- - F = -1120.9154606162035179 - muN = -61.8528671132733550 -------------------------------------- - G = -1059.0625935029302127 - -IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 -# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) - mu : -0.190000 - LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - HOMO-LUMO gap: +0.001225 - Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'kPts' ... done -End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) -Done! - -PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total -PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total -PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total -PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total -PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total -PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total -PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total -PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total -PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total -PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total -PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total -PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total -PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total -PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total -PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total -PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total -PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total -PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total -PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total -PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total -PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total -PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total -PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total - -MEMUSAGE: ColumnBundle 5.784960 GB -MEMUSAGE: complexScalarFieldTilde 0.014954 GB -MEMUSAGE: IndexArrays 0.030359 GB -MEMUSAGE: matrix 0.171459 GB -MEMUSAGE: misc 0.008798 GB -MEMUSAGE: RealKernel 0.003762 GB -MEMUSAGE: ScalarField 0.381317 GB -MEMUSAGE: ScalarFieldTilde 0.270287 GB -MEMUSAGE: Total 6.116683 GB diff --git a/tests/io/jdftx/example_files/ex_out_slice_latmin b/tests/io/jdftx/example_files/ex_out_slice_latmin deleted file mode 100644 index d6e20dfd289..00000000000 --- a/tests/io/jdftx/example_files/ex_out_slice_latmin +++ /dev/null @@ -1,1181 +0,0 @@ -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin b/tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin deleted file mode 100644 index 4318677d4b7..00000000000 --- a/tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin +++ /dev/null @@ -1,135 +0,0 @@ - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 10.0 0 0 ] -[ 0.000 0 0 ] -[ 2.0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 diff --git a/tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin2 b/tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin2 deleted file mode 100644 index d04af77af2e..00000000000 --- a/tests/io/jdftx/example_files/ex_text_slice_forJAtoms_latmin2 +++ /dev/null @@ -1,135 +0,0 @@ - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +1.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 10.0 0 0 ] -[ 0.000 0 0 ] -[ 2.0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 9 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.100 diff --git a/tests/io/jdftx/example_files/example_ionmin.out b/tests/io/jdftx/example_files/example_ionmin.out deleted file mode 100644 index 26c5a7e5fb2..00000000000 --- a/tests/io/jdftx/example_files/example_ionmin.out +++ /dev/null @@ -1,6732 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash e155c65d) *************** - -Start date and time: Wed Jun 5 01:17:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001652 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Slab 001 -coulomb-truncation-embed 8.21814 4.57743 20.4455 -davidson-band-ratio 1.1 -dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump -dump-name $VAR -elec-cutoff 25 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 195 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 12.348814000000001 6.161090000000000 0.000000000000000 \ - 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -target-mu -0.19 no - -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 70.7507 ] -unit cell volume = 9350.26 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00388087 -0.00224385 0.0888074 ] -Minimum fftbox size, Smin = [ 56 56 320 ] -Chosen fftbox size, S = [ 56 56 320 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': - Title: N. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -9.763716. 5 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.681964 - |210> occupation: 3 eigenvalue: -0.260726 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 491 points: - l: 0 eig: -0.681964 rCut: 1.15 - l: 0 eig: 0.000000 rCut: 1.15 - l: 1 eig: -0.260729 rCut: 1.2 - l: 1 eig: 0.500000 rCut: 1.2 - Partial core density with radius 0.8 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.20 bohrs. - -Initialized 3 species with 41 total atoms. - -Folded 1 k-points by 4x4x1 to 16 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 325.000000 nBands: 195 nStates: 32 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 55826.812 , ideal nbasis = 55824.864 - ----------- Setting up coulomb interaction ---------- -Fluid mode embedding: using embedded box, but periodic Coulomb kernel. -(Fluid response is responsible for (approximate) separation between periodic images.) -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 141.501 ] -unit cell volume = 18700.5 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00194044 -0.00112192 0.0444037 ] -Chosen fftbox size, S = [ 56 56 640 ] -Integer grid location selected as the embedding center: - Grid: [ 25 24 90 ] - Lattice: [ 0.452104 0.427715 0.282269 ] - Cartesian: [ 8.21814 4.57743 20.4455 ] -Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] - -Initializing DFT-D2 calculator for fluid / solvation: - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 5.703087 bohr. -Real space sum over 1125 unit cells with max indices [ 7 7 2 ] -Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -C pseudo-atom occupations: s ( 2 ) p ( 2 ) -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -N pseudo-atom occupations: s ( 2 ) p ( 3 ) - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] -LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] -LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 -LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] -LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] -LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] -LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] -LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] -LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] -LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 -LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. -LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] -LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] -LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] -LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] -LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] -LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] -LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] -LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] -LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] -LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] -LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] -LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] -LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] -LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] -LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] -LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] -LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 -LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0137949 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Grand-canonical (fixed-potential) DFT: - R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 97.80 - - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 - FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] - SubspaceRotationAdjust: set factor to 0.53 -ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 - FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] - SubspaceRotationAdjust: set factor to 0.255 -ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. - FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 - FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] - SubspaceRotationAdjust: set factor to 0.109 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. - FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] - SubspaceRotationAdjust: set factor to 0.0676 -ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 - FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. - FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] - SubspaceRotationAdjust: set factor to 0.0795 -ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 - FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 - FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 - FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] - SubspaceRotationAdjust: set factor to 0.0671 -ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 - FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 - FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] - SubspaceRotationAdjust: set factor to 0.0427 -ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. - FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] - SubspaceRotationAdjust: set factor to 0.0291 -ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 - FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] - SubspaceRotationAdjust: set factor to 0.041 -ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 - FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] - SubspaceRotationAdjust: set factor to 0.036 -ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 - FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 - FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] - SubspaceRotationAdjust: set factor to 0.0456 -ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 - FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 - FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 - FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 - FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 - FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 - FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 - FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 - FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 - FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 - FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] - SubspaceRotationAdjust: set factor to 0.0311 -ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 - FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 - FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 - FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] - SubspaceRotationAdjust: set factor to 0.0315 -ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 - FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 - FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 - FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 - FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 - FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] - SubspaceRotationAdjust: set factor to 0.0391 -ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 - FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 - FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 - FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 - FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 - FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] - SubspaceRotationAdjust: set factor to 0.0284 -ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 - FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 - FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 - FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] - SubspaceRotationAdjust: set factor to 0.0272 -ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 - FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 - FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 - FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] - SubspaceRotationAdjust: set factor to 0.0306 -ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 - FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 - FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 - FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 - FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 - FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 - FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 - FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 - FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 - FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 -ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. - FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 - FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] - SubspaceRotationAdjust: set factor to 0.0664 -ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 -ElecMinimize: Bad step direction: g.d > 0. -ElecMinimize: Undoing step. -ElecMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 - FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] - SubspaceRotationAdjust: set factor to 0.018 -ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. - FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] - SubspaceRotationAdjust: set factor to 0.0226 -ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 - FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 - FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 - FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] - SubspaceRotationAdjust: set factor to 0.024 -ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 - FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] - SubspaceRotationAdjust: set factor to 0.0267 -ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 - FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 - FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] - SubspaceRotationAdjust: set factor to 0.0243 -ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 - FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] - SubspaceRotationAdjust: set factor to 0.0223 -ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 - FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] - SubspaceRotationAdjust: set factor to 0.0261 -ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 - FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 - FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] - SubspaceRotationAdjust: set factor to 0.0256 -ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 - FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 - FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 - FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] - SubspaceRotationAdjust: set factor to 0.0343 -ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 - FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 - FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] - SubspaceRotationAdjust: set factor to 0.0423 -ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 - FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 - FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 - FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 - FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 - FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] - SubspaceRotationAdjust: set factor to 0.0475 -ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 - FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] - SubspaceRotationAdjust: set factor to 0.0507 -ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 - FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] - SubspaceRotationAdjust: set factor to 0.0501 -ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 - FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] - SubspaceRotationAdjust: set factor to 0.0606 -ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 - FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 - FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 - FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] - SubspaceRotationAdjust: set factor to 0.0645 -ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 - FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] - SubspaceRotationAdjust: set factor to 0.0716 -ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 - FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] - SubspaceRotationAdjust: set factor to 0.0641 -ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 - FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 - FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 - FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 - FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] - SubspaceRotationAdjust: set factor to 0.078 -ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 - FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] - SubspaceRotationAdjust: set factor to 0.0757 -ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 - FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] - SubspaceRotationAdjust: set factor to 0.0846 -ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 - FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 - FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 - FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] - SubspaceRotationAdjust: set factor to 0.0917 -ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 - FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] - SubspaceRotationAdjust: set factor to 0.0977 -ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 - FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.184e-03 -Vacuum energy after initial minimize, F = -1058.928482659418250 - -Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] -ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] - SubspaceRotationAdjust: set factor to 0.0247 -ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] - SubspaceRotationAdjust: set factor to 0.0339 -ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] - SubspaceRotationAdjust: set factor to 0.0439 -ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] - SubspaceRotationAdjust: set factor to 0.0554 -ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] - SubspaceRotationAdjust: set factor to 0.0649 -ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] - SubspaceRotationAdjust: set factor to 0.0832 -ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] - SubspaceRotationAdjust: set factor to 0.14 -ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] - SubspaceRotationAdjust: set factor to 0.164 -ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] - SubspaceRotationAdjust: set factor to 0.209 -ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] - SubspaceRotationAdjust: set factor to 0.282 -ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] - SubspaceRotationAdjust: set factor to 0.409 -ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] - SubspaceRotationAdjust: set factor to 0.54 -ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] - SubspaceRotationAdjust: set factor to 0.598 -ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] - SubspaceRotationAdjust: set factor to 0.68 -ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] - SubspaceRotationAdjust: set factor to 0.764 -ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] - SubspaceRotationAdjust: set factor to 0.753 -ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] - SubspaceRotationAdjust: set factor to 0.678 -ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] - SubspaceRotationAdjust: set factor to 0.919 - SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] - SubspaceRotationAdjust: set factor to 0.569 -ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] - SubspaceRotationAdjust: set factor to 0.339 -ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] - SubspaceRotationAdjust: set factor to 0.139 -ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] - SubspaceRotationAdjust: set factor to 0.12 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] - SubspaceRotationAdjust: set factor to 0.0382 -ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] - SubspaceRotationAdjust: set factor to 0.0353 -ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] - SubspaceRotationAdjust: set factor to 0.0346 -ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] - SubspaceRotationAdjust: set factor to 0.0348 -ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] - SubspaceRotationAdjust: set factor to 0.0364 -ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] - SubspaceRotationAdjust: set factor to 0.0444 -ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] - SubspaceRotationAdjust: set factor to 0.0429 -ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] - SubspaceRotationAdjust: set factor to 0.0449 -ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] - SubspaceRotationAdjust: set factor to 0.0493 -ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] - SubspaceRotationAdjust: set factor to 0.0602 -ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] - SubspaceRotationAdjust: set factor to 0.0563 -ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] - SubspaceRotationAdjust: set factor to 0.0631 -ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] - SubspaceRotationAdjust: set factor to 0.0943 -ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] - SubspaceRotationAdjust: set factor to 0.0814 -ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] - SubspaceRotationAdjust: set factor to 0.166 -ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.200e-04 -Single-point solvation energy estimate, DeltaG = -0.062010596103164 - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - -# Ionic positions in cartesian coordinates: -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 - -# Forces in Cartesian coordinates: -force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 -force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 -force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 -force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 -force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 -force C 0.000313351282455 0.009280009598958 0.003550903720212 1 -force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 -force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 -force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 -force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 -force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 -force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 -force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 -force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 -force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 -force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 -force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 -force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 -force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 -force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 -force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 -force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 -force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 -force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 -force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 -force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 -force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 -force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 -force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 -force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 -force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 -force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 -force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 -force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 -force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 -force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 -force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 -force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 -force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 -force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 -force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 - -# Energy components: - A_diel = -0.5520817657706983 - Eewald = 38770.7949928904708941 - EH = 39738.1618029754172312 - Eloc = -79577.9549065649043769 - Enl = -270.1277374653776633 - EvdW = -0.3326955674138712 - Exc = -796.5618471953540620 - Exc_core = 594.6256479051780843 - KE = 421.1007285301809588 - MuShift = -0.0084208898122683 -------------------------------------- - Etot = -1120.8545171473820119 - TS = 0.0019585648597569 -------------------------------------- - F = -1120.8564757122417177 - muN = -61.8659824567202961 -------------------------------------- - G = -1058.9904932555214145 - -IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 - -#--- Lowdin population analysis --- -# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 -# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 -# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 -# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 -# oxidation-state N -1.094 -# magnetic-moments N -0.027 - - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] -ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] - SubspaceRotationAdjust: set factor to 0.0938 -ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] - SubspaceRotationAdjust: set factor to 0.0801 -ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] - SubspaceRotationAdjust: set factor to 0.0574 -ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] - SubspaceRotationAdjust: set factor to 0.0495 -ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] - SubspaceRotationAdjust: set factor to 0.083 -ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0597 -ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] - SubspaceRotationAdjust: set factor to 0.0825 -ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] - SubspaceRotationAdjust: set factor to 0.0344 -ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0356 -ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] - SubspaceRotationAdjust: set factor to 0.0424 -ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] - SubspaceRotationAdjust: set factor to 0.0624 -ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] - SubspaceRotationAdjust: set factor to 0.0586 -ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.185e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 -Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] -ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] - SubspaceRotationAdjust: set factor to 0.0325 -ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] - SubspaceRotationAdjust: set factor to 0.0235 -ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] - SubspaceRotationAdjust: set factor to 0.0251 -ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] - SubspaceRotationAdjust: set factor to 0.0271 -ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] - SubspaceRotationAdjust: set factor to 0.034 -ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] - SubspaceRotationAdjust: set factor to 0.0372 -ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] - SubspaceRotationAdjust: set factor to 0.0457 -ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] - SubspaceRotationAdjust: set factor to 0.0516 -ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] - SubspaceRotationAdjust: set factor to 0.0537 -ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] - SubspaceRotationAdjust: set factor to 0.0576 -ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] - SubspaceRotationAdjust: set factor to 0.0613 -ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] - SubspaceRotationAdjust: set factor to 0.0668 -ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] - SubspaceRotationAdjust: set factor to 0.0823 -ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] - SubspaceRotationAdjust: set factor to 0.0898 -ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] - SubspaceRotationAdjust: set factor to 0.116 -ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] - SubspaceRotationAdjust: set factor to 0.15 -ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] - SubspaceRotationAdjust: set factor to 0.148 -ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] - SubspaceRotationAdjust: set factor to 0.138 -ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] - SubspaceRotationAdjust: set factor to 0.0809 -ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] - SubspaceRotationAdjust: set factor to 0.09 -ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] - SubspaceRotationAdjust: set factor to 0.0946 -ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] - SubspaceRotationAdjust: set factor to 0.0931 -ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] - SubspaceRotationAdjust: set factor to 0.137 -ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] - SubspaceRotationAdjust: set factor to 0.167 -ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] - SubspaceRotationAdjust: set factor to 0.195 -ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] - SubspaceRotationAdjust: set factor to 0.128 -ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.240e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 - -# Ionic positions in cartesian coordinates: -ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 -ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 -ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 -ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 -ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 -ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 -ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 -ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 -ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 - -# Forces in Cartesian coordinates: -force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 -force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 -force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 -force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 -force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 -force C -0.000054415932264 0.004299284865123 0.005140866661383 1 -force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 -force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 -force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 -force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 -force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 -force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 -force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 -force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 -force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 -force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 -force C -0.000047774071816 0.000479137029067 0.001623561632319 1 -force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 -force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 -force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 -force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 -force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 -force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 -force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 -force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 -force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 -force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 -force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 -force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 -force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 -force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 -force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 -force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 -force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 -force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 -force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 -force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 -force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 -force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 -force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 -force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 - -# Energy components: - A_diel = -0.5707683957829115 - Eewald = 38756.7710350306733744 - EH = 39732.6852943400299409 - Eloc = -79558.4555548908829223 - Enl = -270.1289788131679757 - EvdW = -0.3325608525674292 - Exc = -796.5774800527392472 - Exc_core = 594.6256223180482721 - KE = 421.1049263588306530 - MuShift = -0.0088016449665616 -------------------------------------- - Etot = -1120.8872666025299623 - TS = 0.0019273280457110 -------------------------------------- - F = -1120.8891939305756296 - muN = -61.8712266671527331 -------------------------------------- - G = -1059.0179672634228609 - -IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 - -#--- Lowdin population analysis --- -# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 -# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 -# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 -# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 -# oxidation-state N -1.036 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] -ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] - SubspaceRotationAdjust: set factor to 0.0616 -ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] - SubspaceRotationAdjust: set factor to 0.0875 -ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] - SubspaceRotationAdjust: set factor to 0.086 -ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] - SubspaceRotationAdjust: set factor to 0.0361 -ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] - SubspaceRotationAdjust: set factor to 0.051 -ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] - SubspaceRotationAdjust: set factor to 0.0442 -ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0281 -ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] - SubspaceRotationAdjust: set factor to 0.0342 -ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] - SubspaceRotationAdjust: set factor to 0.054 -ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] - SubspaceRotationAdjust: set factor to 0.0443 -ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] - SubspaceRotationAdjust: set factor to 0.0589 -ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.791e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 -Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] -ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] - SubspaceRotationAdjust: set factor to 0.0308 -ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] - SubspaceRotationAdjust: set factor to 0.0407 -ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] - SubspaceRotationAdjust: set factor to 0.0418 -ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] - SubspaceRotationAdjust: set factor to 0.0351 -ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] - SubspaceRotationAdjust: set factor to 0.0302 -ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.0263 -ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] - SubspaceRotationAdjust: set factor to 0.0289 -ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] - SubspaceRotationAdjust: set factor to 0.0242 -ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] - SubspaceRotationAdjust: set factor to 0.035 -ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] - SubspaceRotationAdjust: set factor to 0.0388 -ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] - SubspaceRotationAdjust: set factor to 0.0532 -ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] - SubspaceRotationAdjust: set factor to 0.0498 -ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] - SubspaceRotationAdjust: set factor to 0.0612 -ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] - SubspaceRotationAdjust: set factor to 0.0723 -ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] - SubspaceRotationAdjust: set factor to 0.0822 -ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] - SubspaceRotationAdjust: set factor to 0.098 -ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] - SubspaceRotationAdjust: set factor to 0.0745 -ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] - SubspaceRotationAdjust: set factor to 0.079 -ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] - SubspaceRotationAdjust: set factor to 0.0984 -ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] - SubspaceRotationAdjust: set factor to 0.0911 -ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] - SubspaceRotationAdjust: set factor to 0.0787 -ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] - SubspaceRotationAdjust: set factor to 0.0833 -ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] - SubspaceRotationAdjust: set factor to 0.126 -ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.169 -ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] - SubspaceRotationAdjust: set factor to 0.162 -ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] - SubspaceRotationAdjust: set factor to 0.232 -ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] - SubspaceRotationAdjust: set factor to 0.207 -ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] - SubspaceRotationAdjust: set factor to 0.261 -ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] - SubspaceRotationAdjust: set factor to 0.3 -ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] - SubspaceRotationAdjust: set factor to 0.19 -ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] - SubspaceRotationAdjust: set factor to 0.131 -ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.347e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 - -# Ionic positions in cartesian coordinates: -ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 -ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 -ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 -ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 -ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 -ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 -ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 -ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 -ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 - -# Forces in Cartesian coordinates: -force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 -force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 -force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 -force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 -force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 -force C 0.000064497720986 0.005164250476068 0.004620663040566 1 -force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 -force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 -force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 -force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 -force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 -force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 -force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 -force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 -force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 -force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 -force C -0.000034812838480 0.000198684579589 0.002158680190135 1 -force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 -force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 -force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 -force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 -force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 -force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 -force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 -force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 -force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 -force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 -force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 -force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 -force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 -force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 -force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 -force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 -force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 -force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 -force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 -force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 -force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 -force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 -force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 -force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 - -# Energy components: - A_diel = -0.6017999088258488 - Eewald = 38747.6436483572615543 - EH = 39727.2466259735301719 - Eloc = -79543.9370673291268758 - Enl = -270.1374359284492357 - EvdW = -0.3325479994262917 - Exc = -796.6218297879697730 - Exc_core = 594.6254758271419405 - KE = 421.2131575782876212 - MuShift = -0.0087621959431202 -------------------------------------- - Etot = -1120.9105354135226662 - TS = 0.0018592357082178 -------------------------------------- - F = -1120.9123946492309187 - muN = -61.8706833285322375 -------------------------------------- - G = -1059.0417113206985960 - -IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 - -#--- Lowdin population analysis --- -# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 -# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 -# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 -# oxidation-state N -0.958 -# magnetic-moments N -0.030 - - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 -Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] -ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] - SubspaceRotationAdjust: set factor to 0.0726 -ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] - SubspaceRotationAdjust: set factor to 0.0569 -ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] - SubspaceRotationAdjust: set factor to 0.0611 -ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] - SubspaceRotationAdjust: set factor to 0.0451 -ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] - SubspaceRotationAdjust: set factor to 0.0295 -ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] - SubspaceRotationAdjust: set factor to 0.0591 -ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] - SubspaceRotationAdjust: set factor to 0.074 -ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.075 -ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] - SubspaceRotationAdjust: set factor to 0.0674 -ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] - SubspaceRotationAdjust: set factor to 0.0797 -ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] - SubspaceRotationAdjust: set factor to 0.0677 -ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] - SubspaceRotationAdjust: set factor to 0.0684 -ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.630e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 - -# Ionic positions in cartesian coordinates: -ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 -ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 -ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 -ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 -ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 -ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 -ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 -ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 -ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 - -# Forces in Cartesian coordinates: -force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 -force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 -force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 -force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 -force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 -force C 0.000020202100229 0.004191701608925 0.003307755851012 1 -force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 -force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 -force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 -force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 -force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 -force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 -force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 -force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 -force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 -force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 -force C -0.000055294629132 0.000251629221638 0.002138593305189 1 -force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 -force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 -force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 -force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 -force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 -force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 -force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 -force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 -force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 -force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 -force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 -force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 -force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 -force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 -force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 -force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 -force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 -force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 -force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 -force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 -force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 -force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 -force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 -force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 - -# Energy components: - A_diel = -0.6118388452893918 - Eewald = 38749.0553856746046222 - EH = 39728.1279658669227501 - Eloc = -79546.2562491338321706 - Enl = -270.1410790056738165 - EvdW = -0.3326080487741668 - Exc = -796.6406216852557236 - Exc_core = 594.6255026577516674 - KE = 421.2684762030652337 - MuShift = -0.0086197941512999 -------------------------------------- - Etot = -1120.9136861106244396 - TS = 0.0018157133271025 -------------------------------------- - F = -1120.9155018239514447 - muN = -61.8687220025886688 -------------------------------------- - G = -1059.0467798213628612 - -IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 -# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 -# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 -# oxidation-state N -0.931 -# magnetic-moments N -0.024 - - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 -Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] -ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] - SubspaceRotationAdjust: set factor to 0.0598 -ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] - SubspaceRotationAdjust: set factor to 0.0421 -ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] - SubspaceRotationAdjust: set factor to 0.0293 -ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] - SubspaceRotationAdjust: set factor to 0.0453 -ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] - SubspaceRotationAdjust: set factor to 0.0519 -ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] - SubspaceRotationAdjust: set factor to 0.0447 -ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] - SubspaceRotationAdjust: set factor to 0.0536 -ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] - SubspaceRotationAdjust: set factor to 0.0701 -ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] - SubspaceRotationAdjust: set factor to 0.0772 -ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] - SubspaceRotationAdjust: set factor to 0.0965 -ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] - SubspaceRotationAdjust: set factor to 0.0957 -ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.501e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 - -# Ionic positions in cartesian coordinates: -ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 -ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 -ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 -ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 -ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 -ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 -ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 -ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 -ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 - -# Forces in Cartesian coordinates: -force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 -force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 -force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 -force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 -force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 -force C 0.000042589973823 0.003017898500597 0.001816849585111 1 -force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 -force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 -force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 -force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 -force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 -force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 -force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 -force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 -force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 -force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 -force C -0.000053809031958 0.000319088929691 0.001865340490761 1 -force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 -force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 -force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 -force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 -force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 -force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 -force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 -force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 -force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 -force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 -force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 -force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 -force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 -force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 -force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 -force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 -force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 -force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 -force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 -force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 -force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 -force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 -force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 -force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 - -# Energy components: - A_diel = -0.6269840396748644 - Eewald = 38751.3403470910270698 - EH = 39729.4054605848286883 - Eloc = -79549.8314249258983182 - Enl = -270.1434151435408921 - EvdW = -0.3326799817897925 - Exc = -796.6546182001472971 - Exc_core = 594.6256431408623939 - KE = 421.3105981131880071 - MuShift = -0.0084308612387170 -------------------------------------- - Etot = -1120.9155042223871988 - TS = 0.0017688078817831 -------------------------------------- - F = -1120.9172730302689160 - muN = -61.8661197950019215 -------------------------------------- - G = -1059.0511532352670656 - -IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 - -#--- Lowdin population analysis --- -# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 -# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 -# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 -# oxidation-state N -0.911 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 -Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] -ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] - SubspaceRotationAdjust: set factor to 0.0534 -ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] - SubspaceRotationAdjust: set factor to 0.0541 -ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] - SubspaceRotationAdjust: set factor to 0.0619 -ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] - SubspaceRotationAdjust: set factor to 0.0521 -ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] - SubspaceRotationAdjust: set factor to 0.0355 -ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] - SubspaceRotationAdjust: set factor to 0.0282 -ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] - SubspaceRotationAdjust: set factor to 0.0298 -ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] - SubspaceRotationAdjust: set factor to 0.0413 -ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] - SubspaceRotationAdjust: set factor to 0.0568 -ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.444e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 - -# Ionic positions in cartesian coordinates: -ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 -ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 -ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 -ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 -ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 -ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 -ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 -ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 -ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 - -# Forces in Cartesian coordinates: -force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 -force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 -force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 -force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 -force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 -force C 0.000037606778520 0.001951246054116 0.000734625190565 1 -force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 -force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 -force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 -force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 -force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 -force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 -force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 -force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 -force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 -force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 -force C -0.000025755674739 0.000293212753048 0.001319421509704 1 -force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 -force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 -force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 -force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 -force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 -force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 -force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 -force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 -force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 -force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 -force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 -force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 -force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 -force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 -force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 -force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 -force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 -force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 -force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 -force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 -force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 -force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 -force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 -force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 - -# Energy components: - A_diel = -0.6444303774905467 - Eewald = 38755.4371147923957324 - EH = 39732.0201970120979240 - Eloc = -79556.5448439156316454 - Enl = -270.1453124230117737 - EvdW = -0.3327787764461141 - Exc = -796.6640565818037203 - Exc_core = 594.6258085250892691 - KE = 421.3401734371097405 - MuShift = -0.0082060486770553 -------------------------------------- - Etot = -1120.9163343563689068 - TS = 0.0017149449460560 -------------------------------------- - F = -1120.9180493013150226 - muN = -61.8630234104410945 -------------------------------------- - G = -1059.0550258908738215 - -IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 - -#--- Lowdin population analysis --- -# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 -# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 -# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 -# oxidation-state N -0.895 -# magnetic-moments N -0.015 - - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 -Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] -ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] - SubspaceRotationAdjust: set factor to 0.0626 -ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] - SubspaceRotationAdjust: set factor to 0.04 -ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] - SubspaceRotationAdjust: set factor to 0.0432 -ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] - SubspaceRotationAdjust: set factor to 0.0538 -ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] - SubspaceRotationAdjust: set factor to 0.0279 -ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] - SubspaceRotationAdjust: set factor to 0.0505 -ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] - SubspaceRotationAdjust: set factor to 0.0463 -ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] - SubspaceRotationAdjust: set factor to 0.0375 -ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0557 -ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0605 -ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] - SubspaceRotationAdjust: set factor to 0.0923 -ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.217e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 - -# Ionic positions in cartesian coordinates: -ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 -ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 -ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 -ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 -ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 -ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 -ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 -ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 -ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 - -# Forces in Cartesian coordinates: -force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 -force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 -force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 -force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 -force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 -force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 -force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 -force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 -force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 -force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 -force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 -force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 -force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 -force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 -force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 -force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 -force C -0.000032506140577 0.000302694304285 0.001031080266242 1 -force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 -force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 -force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 -force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 -force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 -force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 -force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 -force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 -force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 -force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 -force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 -force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 -force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 -force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 -force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 -force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 -force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 -force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 -force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 -force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 -force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 -force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 -force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 -force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 - -# Energy components: - A_diel = -0.6652799721293755 - Eewald = 38763.4775161221987219 - EH = 39738.4559500552277314 - Eloc = -79571.0164374760206556 - Enl = -270.1480003888457873 - EvdW = -0.3329362004130016 - Exc = -796.6726736638231614 - Exc_core = 594.6257586468889258 - KE = 421.3673752214735373 - MuShift = -0.0079799506877409 -------------------------------------- - Etot = -1120.9167076061280568 - TS = 0.0016405844501551 -------------------------------------- - F = -1120.9183481905781719 - muN = -61.8599093214499334 -------------------------------------- - G = -1059.0584388691281674 - -IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 - -#--- Lowdin population analysis --- -# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 -# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 -# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 -# oxidation-state N -0.884 -# magnetic-moments N -0.012 - - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 -Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] -ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] - SubspaceRotationAdjust: set factor to 0.12 -ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] - SubspaceRotationAdjust: set factor to 0.0735 -ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] - SubspaceRotationAdjust: set factor to 0.0782 -ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] - SubspaceRotationAdjust: set factor to 0.0811 -ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] - SubspaceRotationAdjust: set factor to 0.066 -ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] - SubspaceRotationAdjust: set factor to 0.0592 -ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] - SubspaceRotationAdjust: set factor to 0.0487 -ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] - SubspaceRotationAdjust: set factor to 0.0387 -ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] - SubspaceRotationAdjust: set factor to 0.0312 -ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] - SubspaceRotationAdjust: set factor to 0.037 -ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] - SubspaceRotationAdjust: set factor to 0.0379 -ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] - SubspaceRotationAdjust: set factor to 0.0459 -ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] - SubspaceRotationAdjust: set factor to 0.0491 -ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] - SubspaceRotationAdjust: set factor to 0.058 -ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] - SubspaceRotationAdjust: set factor to 0.062 -ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] - SubspaceRotationAdjust: set factor to 0.0719 -ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] - SubspaceRotationAdjust: set factor to 0.0573 -ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] - SubspaceRotationAdjust: set factor to 0.0511 -ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.305e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 - -# Ionic positions in cartesian coordinates: -ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 -ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 -ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 -ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 -ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 -ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 -ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 -ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 -ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 - -# Forces in Cartesian coordinates: -force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 -force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 -force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 -force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 -force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 -force C 0.000072159316459 0.001252335986685 0.001609436916569 1 -force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 -force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 -force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 -force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 -force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 -force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 -force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 -force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 -force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 -force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 -force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 -force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 -force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 -force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 -force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 -force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 -force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 -force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 -force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 -force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 -force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 -force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 -force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 -force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 -force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 -force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 -force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 -force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 -force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 -force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 -force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 -force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 -force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 -force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 -force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 - -# Energy components: - A_diel = -0.6897056104240998 - Eewald = 38769.6900734416776686 - EH = 39743.4606667840489536 - Eloc = -79582.2133746949984925 - Enl = -270.1478890031953597 - EvdW = -0.3330681347070247 - Exc = -796.6734763226399991 - Exc_core = 594.6258300946381041 - KE = 421.3727504138347513 - MuShift = -0.0077678922655923 -------------------------------------- - Etot = -1120.9159609240275586 - TS = 0.0015630114396621 -------------------------------------- - F = -1120.9175239354672158 - muN = -61.8569886019870978 -------------------------------------- - G = -1059.0605353334801748 - -IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 - -#--- Lowdin population analysis --- -# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 -# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 -# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 -# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 -# oxidation-state N -0.869 -# magnetic-moments N -0.010 - - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 -Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] -ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] - SubspaceRotationAdjust: set factor to 0.0249 -ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] - SubspaceRotationAdjust: set factor to 0.0485 -ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] - SubspaceRotationAdjust: set factor to 0.0313 -ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] - SubspaceRotationAdjust: set factor to 0.0337 -ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] - SubspaceRotationAdjust: set factor to 0.0476 -ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] - SubspaceRotationAdjust: set factor to 0.0934 -ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] - SubspaceRotationAdjust: set factor to 0.0655 -ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] - SubspaceRotationAdjust: set factor to 0.0693 -ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.0659 -ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] - SubspaceRotationAdjust: set factor to 0.0896 -ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.256e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 - -# Ionic positions in cartesian coordinates: -ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 -ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 -ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 -ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 -ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 -ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 -ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 -ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 -ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 - -# Forces in Cartesian coordinates: -force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 -force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 -force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 -force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 -force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 -force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 -force C 0.000014794201877 0.000006712553073 0.000815489906254 1 -force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 -force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 -force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 -force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 -force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 -force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 -force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 -force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 -force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 -force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 -force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 -force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 -force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 -force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 -force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 -force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 -force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 -force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 -force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 -force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 -force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 -force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 -force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 -force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 -force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 -force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 -force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 -force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 -force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 -force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 -force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 -force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 -force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 -force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 - -# Energy components: - A_diel = -0.7118523933825396 - Eewald = 38779.6693761472270126 - EH = 39752.6947013274257188 - Eloc = -79601.4249698905332480 - Enl = -270.1534625975173185 - EvdW = -0.3332234850449560 - Exc = -796.6865276257407231 - Exc_core = 594.6258066030057989 - KE = 421.4123961704768817 - MuShift = -0.0076089625025492 -------------------------------------- - Etot = -1120.9153647065857058 - TS = 0.0014892958831286 -------------------------------------- - F = -1120.9168540024688809 - muN = -61.8547996332706518 -------------------------------------- - G = -1059.0620543691982220 - -IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 - -#--- Lowdin population analysis --- -# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 -# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 -# oxidation-state N -0.863 -# magnetic-moments N -0.008 - - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 -Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] -ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] - SubspaceRotationAdjust: set factor to 0.0262 -ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] - SubspaceRotationAdjust: set factor to 0.0316 -ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] - SubspaceRotationAdjust: set factor to 0.0336 -ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] - SubspaceRotationAdjust: set factor to 0.053 -ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] - SubspaceRotationAdjust: set factor to 0.038 -ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] - SubspaceRotationAdjust: set factor to 0.0384 -ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] - SubspaceRotationAdjust: set factor to 0.0292 -ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] - SubspaceRotationAdjust: set factor to 0.0359 -ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] - SubspaceRotationAdjust: set factor to 0.0509 -ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] - SubspaceRotationAdjust: set factor to 0.0555 -ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] - SubspaceRotationAdjust: set factor to 0.0892 -ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] - SubspaceRotationAdjust: set factor to 0.0821 -ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] - SubspaceRotationAdjust: set factor to 0.0675 -ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] - SubspaceRotationAdjust: set factor to 0.0673 -ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] - SubspaceRotationAdjust: set factor to 0.091 -ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] - SubspaceRotationAdjust: set factor to 0.0829 -ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] - SubspaceRotationAdjust: set factor to 0.0608 -ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] - SubspaceRotationAdjust: set factor to 0.0916 -ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] - SubspaceRotationAdjust: set factor to 0.0758 -ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] - SubspaceRotationAdjust: set factor to 0.093 -ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] - SubspaceRotationAdjust: set factor to 0.114 -ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] - SubspaceRotationAdjust: set factor to 0.092 -ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] - SubspaceRotationAdjust: set factor to 0.0956 -ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] - SubspaceRotationAdjust: set factor to 0.111 -ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] - SubspaceRotationAdjust: set factor to 0.105 -ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] - SubspaceRotationAdjust: set factor to 0.0948 -ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] - SubspaceRotationAdjust: set factor to 0.119 -ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] - SubspaceRotationAdjust: set factor to 0.0926 -ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] - SubspaceRotationAdjust: set factor to 0.163 -ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] - SubspaceRotationAdjust: set factor to 0.159 -ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] - SubspaceRotationAdjust: set factor to 0.145 -ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] - SubspaceRotationAdjust: set factor to 0.334 -ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] - SubspaceRotationAdjust: set factor to 0.308 -ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] - SubspaceRotationAdjust: set factor to 0.346 -ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] - SubspaceRotationAdjust: set factor to 0.351 -ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] - SubspaceRotationAdjust: set factor to 0.463 -ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] - SubspaceRotationAdjust: set factor to 0.284 -ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] - SubspaceRotationAdjust: set factor to 0.297 -ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] - SubspaceRotationAdjust: set factor to 0.253 -ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] - SubspaceRotationAdjust: set factor to 0.219 -ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] - SubspaceRotationAdjust: set factor to 0.204 -ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.068e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 - -# Ionic positions in cartesian coordinates: -ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 -ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 -ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 -ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 -ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 -ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 -ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 -ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 -ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 - -# Forces in Cartesian coordinates: -force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 -force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 -force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 -force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 -force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 -force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 -force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 -force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 -force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 -force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 -force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 -force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 -force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 -force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 -force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 -force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 -force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 -force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 -force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 -force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 -force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 -force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 -force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 -force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 -force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 -force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 -force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 -force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 -force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 -force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 -force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 -force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 -force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 -force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 -force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 -force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 -force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 -force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 -force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 -force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 -force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 - -# Energy components: - A_diel = -0.7320579393514058 - Eewald = 38794.1410491641290719 - EH = 39766.0375185524899280 - Eloc = -79629.2447557189589133 - Enl = -270.1594677016043988 - EvdW = -0.3334782106493844 - Exc = -796.7011054863980917 - Exc_core = 594.6257437730023412 - KE = 421.4606504893110923 - MuShift = -0.0074274603517292 -------------------------------------- - Etot = -1120.9133305383718380 - TS = 0.0014895137979732 -------------------------------------- - F = -1120.9148200521697163 - muN = -61.8522997709257680 -------------------------------------- - G = -1059.0625202812439056 - -IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 - -#--- Lowdin population analysis --- -# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 -# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 -# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.851 -# magnetic-moments N -0.004 - - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 -Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] -ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] - SubspaceRotationAdjust: set factor to 0.0882 -ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] - SubspaceRotationAdjust: set factor to 0.0986 -ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] - SubspaceRotationAdjust: set factor to 0.0935 -ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] - SubspaceRotationAdjust: set factor to 0.0697 -ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] - SubspaceRotationAdjust: set factor to 0.0679 -ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] - SubspaceRotationAdjust: set factor to 0.0808 -ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] - SubspaceRotationAdjust: set factor to 0.0691 -ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] - SubspaceRotationAdjust: set factor to 0.0807 -ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] - SubspaceRotationAdjust: set factor to 0.0732 -ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] - SubspaceRotationAdjust: set factor to 0.087 -ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] - SubspaceRotationAdjust: set factor to 0.0894 -ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] - SubspaceRotationAdjust: set factor to 0.106 -ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] - SubspaceRotationAdjust: set factor to 0.089 -ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] - SubspaceRotationAdjust: set factor to 0.11 -ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.058e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 - -# Ionic positions in cartesian coordinates: -ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 -ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 -ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 -ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 -ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 -ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 -ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 -ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 -ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 - -# Forces in Cartesian coordinates: -force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 -force C -0.000130693165026 0.000127341190726 0.000126405933288 1 -force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 -force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 -force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 -force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 -force C 0.000072840408546 0.000033277444893 0.000242279343374 1 -force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 -force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 -force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 -force C -0.000491147216625 0.000222379552207 0.000234470930230 1 -force C 0.000002243732279 0.000005204114622 0.000080387235671 1 -force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 -force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 -force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 -force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 -force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 -force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 -force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 -force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 -force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 -force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 -force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 -force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 -force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 -force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 -force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 -force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 -force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 -force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 -force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 -force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 -force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 -force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 -force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 -force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 -force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 -force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 -force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 -force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 -force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 - -# Energy components: - A_diel = -0.7286928900790074 - Eewald = 38795.9260681061714422 - EH = 39768.0231878057093127 - Eloc = -79633.0231477865454508 - Enl = -270.1594417408389290 - EvdW = -0.3334999611453632 - Exc = -796.7039564091730881 - Exc_core = 594.6257512163722367 - KE = 421.4674306582320469 - MuShift = -0.0074550707430036 -------------------------------------- - Etot = -1120.9137560720330384 - TS = 0.0014752725980177 -------------------------------------- - F = -1120.9152313446311382 - muN = -61.8526800538985171 -------------------------------------- - G = -1059.0625512907326993 - -IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.849 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 -Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] -ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] - SubspaceRotationAdjust: set factor to 0.0777 -ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] - SubspaceRotationAdjust: set factor to 0.0535 -ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] - SubspaceRotationAdjust: set factor to 0.0603 -ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] - SubspaceRotationAdjust: set factor to 0.0575 -ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] - SubspaceRotationAdjust: set factor to 0.0627 -ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] - SubspaceRotationAdjust: set factor to 0.0812 -ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.171e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 - -# Ionic positions in cartesian coordinates: -ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 -ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 -ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 -ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 -ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 -ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 -ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 -ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 -ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 - -# Forces in Cartesian coordinates: -force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 -force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 -force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 -force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 -force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 -force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 -force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 -force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 -force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 -force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 -force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 -force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 -force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 -force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 -force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 -force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 -force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 -force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 -force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 -force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 -force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 -force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 -force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 -force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 -force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 -force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 -force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 -force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 -force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 -force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 -force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 -force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 -force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 -force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 -force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 -force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 -force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 -force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 -force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 -force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 -force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 - -# Energy components: - A_diel = -0.7273669922087918 - Eewald = 38796.5298414231001516 - EH = 39768.5403526348891319 - Eloc = -79634.1450405560608488 - Enl = -270.1596273416523672 - EvdW = -0.3335161594042274 - Exc = -796.7037877430670960 - Exc_core = 594.6257629160249962 - KE = 421.4670822609709830 - MuShift = -0.0074532100896885 -------------------------------------- - Etot = -1120.9137527674886314 - TS = 0.0014711591013757 -------------------------------------- - F = -1120.9152239265899880 - muN = -61.8526544267798428 -------------------------------------- - G = -1059.0625694998102517 - -IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 -# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 -Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] -ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] - SubspaceRotationAdjust: set factor to 0.0435 -ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] - SubspaceRotationAdjust: set factor to 0.0802 -ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] - SubspaceRotationAdjust: set factor to 0.069 -ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] - SubspaceRotationAdjust: set factor to 0.048 -ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] - SubspaceRotationAdjust: set factor to 0.0907 -ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] - SubspaceRotationAdjust: set factor to 0.0776 -ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 -ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.125e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 - -# Ionic positions in cartesian coordinates: -ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 -ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 -ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 -ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 -ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 -ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 -ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 -ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 -ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 - -# Forces in Cartesian coordinates: -force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 -force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 -force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 -force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 -force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 -force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 -force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 -force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 -force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 -force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 -force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 -force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 -force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 -force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 -force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 -force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 -force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 -force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 -force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 -force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 -force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 -force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 -force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 -force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 -force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 -force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 -force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 -force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 -force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 -force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 -force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 -force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 -force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 -force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 -force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 -force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 -force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 -force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 -force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 -force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 -force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 - -# Energy components: - A_diel = -0.7278852361940140 - Eewald = 38799.9547770912613487 - EH = 39771.9116527662408771 - Eloc = -79640.9448731117008720 - Enl = -270.1609106229860231 - EvdW = -0.3335812705641850 - Exc = -796.7066589994444712 - Exc_core = 594.6257932052495789 - KE = 421.4754009793348359 - MuShift = -0.0074509218982978 -------------------------------------- - Etot = -1120.9137361206994683 - TS = 0.0014677993096100 -------------------------------------- - F = -1120.9152039200091622 - muN = -61.8526229111009940 -------------------------------------- - G = -1059.0625810089081824 - -IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 -# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 -Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] -ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] - SubspaceRotationAdjust: set factor to 0.0367 -ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] - SubspaceRotationAdjust: set factor to 0.0694 -ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] - SubspaceRotationAdjust: set factor to 0.0678 -ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] - SubspaceRotationAdjust: set factor to 0.0769 -ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] - SubspaceRotationAdjust: set factor to 0.0722 -ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.750e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 - -# Ionic positions in cartesian coordinates: -ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 -ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 -ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 -ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 -ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 -ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 -ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 -ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 -ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 - -# Forces in Cartesian coordinates: -force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 -force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 -force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 -force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 -force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 -force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 -force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 -force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 -force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 -force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 -force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 -force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 -force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 -force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 -force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 -force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 -force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 -force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 -force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 -force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 -force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 -force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 -force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 -force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 -force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 -force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 -force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 -force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 -force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 -force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 -force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 -force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 -force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 -force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 -force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 -force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 -force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 -force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 -force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 -force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 -force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 - -# Energy components: - A_diel = -0.7278150050546144 - Eewald = 38802.1446665253170067 - EH = 39774.2292264261268429 - Eloc = -79645.4548552065243712 - Enl = -270.1617597387623277 - EvdW = -0.3336183495272870 - Exc = -796.7087024018451302 - Exc_core = 594.6258041871979003 - KE = 421.4806014929992557 - MuShift = -0.0074630668416212 -------------------------------------- - Etot = -1120.9139151369222418 - TS = 0.0014645869285871 -------------------------------------- - F = -1120.9153797238507195 - muN = -61.8527901856283577 -------------------------------------- - G = -1059.0625895382222552 - -IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 -# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 -Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] -ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] - SubspaceRotationAdjust: set factor to 0.0486 -ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] - SubspaceRotationAdjust: set factor to 0.0552 -ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] - SubspaceRotationAdjust: set factor to 0.0599 -ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.921e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 - -# Ionic positions in cartesian coordinates: -ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 -ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 -ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 -ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 -ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 -ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 -ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 -ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 -ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 - -# Forces in Cartesian coordinates: -force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 -force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 -force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 -force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 -force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 -force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 -force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 -force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 -force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 -force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 -force C -0.000086146806251 0.000083844841309 0.000042051860206 1 -force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 -force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 -force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 -force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 -force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 -force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 -force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 -force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 -force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 -force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 -force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 -force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 -force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 -force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 -force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 -force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 -force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 -force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 -force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 -force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 -force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 -force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 -force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 -force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 -force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 -force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 -force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 -force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 -force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 -force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 - -# Energy components: - A_diel = -0.7269950599345385 - Eewald = 38803.1912795634780196 - EH = 39775.3166089357473538 - Eloc = -79647.5920994735934073 - Enl = -270.1618154209642739 - EvdW = -0.3336358293145684 - Exc = -796.7101488293942566 - Exc_core = 594.6258099922279143 - KE = 421.4844651353773770 - MuShift = -0.0074686521623701 -------------------------------------- - Etot = -1120.9139996385417817 - TS = 0.0014609776617570 -------------------------------------- - F = -1120.9154606162035179 - muN = -61.8528671132733550 -------------------------------------- - G = -1059.0625935029302127 - -IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 -# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) - mu : -0.190000 - LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - HOMO-LUMO gap: +0.001225 - Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'kPts' ... done -End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) -Done! - -PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total -PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total -PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total -PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total -PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total -PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total -PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total -PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total -PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total -PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total -PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total -PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total -PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total -PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total -PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total -PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total -PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total -PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total -PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total -PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total -PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total -PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total -PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total - -MEMUSAGE: ColumnBundle 5.784960 GB -MEMUSAGE: complexScalarFieldTilde 0.014954 GB -MEMUSAGE: IndexArrays 0.030359 GB -MEMUSAGE: matrix 0.171459 GB -MEMUSAGE: misc 0.008798 GB -MEMUSAGE: RealKernel 0.003762 GB -MEMUSAGE: ScalarField 0.381317 GB -MEMUSAGE: ScalarFieldTilde 0.270287 GB -MEMUSAGE: Total 6.116683 GB diff --git a/tests/io/jdftx/example_files/example_latmin.out b/tests/io/jdftx/example_files/example_latmin.out deleted file mode 100644 index 6bb76b0bb05..00000000000 --- a/tests/io/jdftx/example_files/example_latmin.out +++ /dev/null @@ -1,6576 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:32:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.41 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total -PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total -PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total -PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total -PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total -PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total -PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total -PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total -PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total -PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total -PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:37:49 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.35 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total -PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total -PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total -PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total -PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total -PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total -PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total -PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:40:38 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 - FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. - FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 - FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 - FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. - FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.58 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 - FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 - FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.829 -ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 - FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.47 -ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 - FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 - FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 - FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 - FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.296 -ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 - FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 - FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 - FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.225 -ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 - FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.251 -ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 - FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 - FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 - FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 - FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.227 -ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 - FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.252e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] -[ -5.05844e-09 1.50167e-06 1.80343e-09 ] -[ -6.45052e-10 1.80343e-09 3.63613e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 -force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 -force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 -force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 -force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 -force B 0.000000000089181 0.000010363745084 0.000001024576714 1 -force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 -force B -0.000000574721566 0.000020250944631 0.000000467978667 1 - -# Energy components: - Eewald = -214.7218140470664878 - EH = 28.5719961571363683 - Eloc = -40.0422816065842255 - Enl = -69.0116182477997597 - EvdW = -0.1193984275041179 - Exc = -90.7880416330360873 - Exc_core = 50.3731920977531473 - KE = 89.2072752081214304 -------------------------------------- - Etot = -246.5306904989797090 - TS = 0.0003221820062828 -------------------------------------- - F = -246.5310126809859810 - -LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.482 -ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 - FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.536 -ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.344e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.23038e-05 5.30331e-05 ] -[ 1.02631e-05 16.379 0.00198389 ] -[ 4.00334e-05 -0.00554623 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69267e-05 4.26059e-08 5.4331e-09 ] -[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] -[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] -[ -2.6207e-09 1.34129e-06 4.43056e-09 ] -[ 1.0734e-09 4.43056e-09 3.64521e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 -ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 -ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 -ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 -ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 -ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 -ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 -ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 -force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 -force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 -force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 -force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 -force B 0.000000010742381 0.000018141959634 0.000000704717162 1 -force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 -force B -0.000000135415601 0.000030436183407 0.000000606166842 1 - -# Energy components: - Eewald = -214.7216898800857336 - EH = 28.5720246970213658 - Eloc = -40.0424125527360886 - Enl = -69.0116613015474059 - EvdW = -0.1193984352710888 - Exc = -90.7880343709147866 - Exc_core = 50.3731921006565670 - KE = 89.2072892570580933 -------------------------------------- - Etot = -246.5306904858190364 - TS = 0.0003222593774852 -------------------------------------- - F = -246.5310127451965343 - -LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.432 -ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.121e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.476 -ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. - FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.402 -ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.224e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.398 -ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. - FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.660e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17788 -9.01146e-05 5.27979e-05 ] -[ 1.10908e-05 16.3779 0.00198263 ] -[ 3.9782e-05 -0.00554927 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] -[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] -[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] -[ -3.48519e-10 8.84741e-07 2.56347e-09 ] -[ -8.31675e-11 2.56347e-09 3.82394e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 -ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 -ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 -ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 -ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 -ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 -ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 -ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 -force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 -force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 -force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 -force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 -force B -0.000000031387175 0.000031700277010 0.000000469458753 1 -force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 -force B -0.000000011657485 0.000029786323842 0.000000316939952 1 - -# Energy components: - Eewald = -214.7214053684233193 - EH = 28.5722945818389888 - Eloc = -40.0429311051848984 - Enl = -69.0116809815140186 - EvdW = -0.1193990991094699 - Exc = -90.7880224653361978 - Exc_core = 50.3731921286497411 - KE = 89.2072622415116001 -------------------------------------- - Etot = -246.5306900675675479 - TS = 0.0003228234624111 -------------------------------------- - F = -246.5310128910299454 - -LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000424 - Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total -PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total -PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total -PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total -PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total -PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total -PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total -PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total -PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total -PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total -PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total -PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total -PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:43:47 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.45 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.38 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total -PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total -PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total -PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total -PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total -PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total -PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total -PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total -PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total -PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total -PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total -PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:49:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total -PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total -PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total -PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total -PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total -PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total -PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total -PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:52:05 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.49 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 - FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. - FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 - FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 - FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. - FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 - FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 - FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.822 -ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 - FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.465 -ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. - FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 - FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 - FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] - SubspaceRotationAdjust: set factor to 0.357 -ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 - FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.292 -ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 - FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 - FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 - FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 - FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 - FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 - FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 - FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 - FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.226 -ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 - FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.216 -ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.249e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] -[ -3.95354e-09 1.54487e-06 1.20787e-09 ] -[ -6.25166e-10 1.20787e-09 3.41483e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 -force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 -force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 -force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 -force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 -force B 0.000000006356690 0.000007101282325 0.000000881417089 1 -force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 -force B -0.000000542136310 0.000017655728352 0.000000354083051 1 - -# Energy components: - Eewald = -214.7218150888479329 - EH = 28.5720094990194511 - Eloc = -40.0422840946638345 - Enl = -69.0116202633650175 - EvdW = -0.1193984755565007 - Exc = -90.7880388249910055 - Exc_core = 50.3731920987926003 - KE = 89.2072646863605172 -------------------------------------- - Etot = -246.5306904632517444 - TS = 0.0003222188807289 -------------------------------------- - F = -246.5310126821324843 - -LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.479 -ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 - FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.159e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.24562e-05 5.30321e-05 ] -[ 1.02056e-05 16.379 0.00198391 ] -[ 4.00324e-05 -0.00554615 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69857e-05 3.32996e-08 5.26561e-09 ] -[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] -[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] -[ -3.82604e-09 1.37517e-06 5.64985e-09 ] -[ 1.04119e-09 5.64985e-09 3.46144e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 -ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 -ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 -ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 -ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 -ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 -ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 -ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 -force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 -force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 -force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 -force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 -force B 0.000000061557964 0.000017089166952 0.000000623707019 1 -force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 -force B -0.000000158771652 0.000027959007599 0.000000540790670 1 - -# Energy components: - Eewald = -214.7216988997853093 - EH = 28.5720336156608710 - Eloc = -40.0424045277521330 - Enl = -69.0116629502477252 - EvdW = -0.1193984904923919 - Exc = -90.7880322974790488 - Exc_core = 50.3731921019174749 - KE = 89.2072809991999378 -------------------------------------- - Etot = -246.5306904489783051 - TS = 0.0003222985846747 -------------------------------------- - F = -246.5310127475629827 - -LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. - FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.535 -ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.401e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. - FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.453 -ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.255e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.389 -ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. - FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.375 -ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.014e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17791 -8.93992e-05 5.27852e-05 ] -[ 1.13607e-05 16.3778 0.00198228 ] -[ 3.97683e-05 -0.00555021 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 0.000102924 2.20413e-07 -3.73735e-08 ] -[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] -[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] -[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] -[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 -ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 -ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 -ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 -ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 -ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 -ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 -ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 -force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 -force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 -force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 -force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 -force B -0.000000027740062 0.000037827991177 0.000000499947470 1 -force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 -force B 0.000000020718327 0.000029101593897 0.000000322650259 1 - -# Energy components: - Eewald = -214.7214222899662559 - EH = 28.5723069202201891 - Eloc = -40.0429216846552762 - Enl = -69.0116827639429999 - EvdW = -0.1193992083073895 - Exc = -90.7880219267241415 - Exc_core = 50.3731921321150651 - KE = 89.2072588085694207 -------------------------------------- - Etot = -246.5306900126914229 - TS = 0.0003228886105675 -------------------------------------- - F = -246.5310129013019775 - -LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000423 - Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) -Done! - -PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total -PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total -PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total -PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total -PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total -PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total -PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total -PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total -PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total -PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total -PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total -PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total -PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total -PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total -PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total -PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/tests/io/jdftx/example_files/example_sp.in b/tests/io/jdftx/example_files/example_sp.in deleted file mode 100644 index f22be039449..00000000000 --- a/tests/io/jdftx/example_files/example_sp.in +++ /dev/null @@ -1,185 +0,0 @@ -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao diff --git a/tests/io/jdftx/example_files/example_sp.out b/tests/io/jdftx/example_files/example_sp.out deleted file mode 100644 index e71b76f1ef0..00000000000 --- a/tests/io/jdftx/example_files/example_sp.out +++ /dev/null @@ -1,711 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 6a6550a) *************** - -Start date and time: Sun Jan 7 22:51:08 2024 -Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in -Running on hosts (process indices): r103u13 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' -gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.73 -Run totals: 1 processes, 36 threads, 1 GPUs -Memory pool size: 12288 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao - - - ----------- Setting up symmetries ---------- - -Found 24 point-group symmetries of the bravais lattice -Found 48 space-group symmetries with basis -Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 44.023 ] -unit cell volume = 4169.33 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -1.36481e-17 -7.87973e-18 0.142725 ] -Minimum fftbox size, Smin = [ 52 52 220 ] -Chosen fftbox size, S = [ 54 54 224 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': - 'Pt' pseudopotential, 'PBE' functional - Generated using ONCVPSP code by D. R. Hamann - Author: Martin Schlipf and Francois Gygi Date: 150915. - 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 - Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. - 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 - 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 - 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 - 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. - Core radius for overlap checks: 2.59 bohrs. - Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. - -Initialized 1 species with 16 total atoms. - -Folded 1 k-points by 6x6x1 to 36 k-points. - ----------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 288.000000 nBands: 174 nStates: 7 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 32731.361 , ideal nbasis = 32722.185 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 6 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 62.745 31.3725 0 ] -[ 0 54.3388 0 ] -[ 6e-15 6e-15 44.023 ] - ----------- Setting up coulomb interaction ---------- -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 88.0461 ] -unit cell volume = 8338.66 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -6.82405e-18 -3.93986e-18 0.0713625 ] -Chosen fftbox size, S = [ 54 54 448 ] -Integer grid location selected as the embedding center: - Grid: [ 27 27 112 ] - Lattice: [ 0.5 0.5 0.5 ] - Cartesian: [ 7.84312 4.52823 22.0115 ] -Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. -Initialized slab truncation along lattice direction 001 - ----------- Setting up 2D ewald sum ---------- -Optimum gaussian width for ewald sums = 5.805582 bohr. -Real space sums over 289 unit cells with max indices [ 8 8 0 ] -Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Note: number of bands (174) exceeds available atomic orbitals (160) -Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) - FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 -LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 -LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. - FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 -LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 -LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. - FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 -LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 -LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. - FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 -LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 - FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 -LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 -LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. - FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 -LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 - FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 -LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. - FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 -LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 -LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. - FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 -LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 - FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 -LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 36.37 - - --------- Electronic minimization ----------- - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 - FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 - FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.637 -ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 - FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.634 -ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. - FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 - FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.441 -ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. - FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.617 -ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 - FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 - FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.412 -ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. - FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 - FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.403 -ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 - FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.363 -ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 - FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.542 -ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 - FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.501 -ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 - FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.712 -ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 - FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 - FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.957 -ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 - FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.767 -ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 - FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 - FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.798 -ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 - FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 - FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.743 -ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 - FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.951 -ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 - FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 - FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.89 -ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 - FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.608 -ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 - FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.875 -ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 - FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.651 -ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 - FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 - FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.742 -ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 - FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.923 -ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 - FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.74 -ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 - FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 - FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 - FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.682 -ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 - FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.534 -ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 - FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.695 -ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 - FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.509 -ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 - FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.807 -ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 - FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.595 -ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 - FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.995 -ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 - FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.75 -ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 - FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.16 -ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 - FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.827 -ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 - FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.999 -ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 - FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.777 -ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 - FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.838 -ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 - FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.684 -ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 - FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 - FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.578 -ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 - FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.747 -ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 - FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 - FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.862 -ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 - FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 - FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 - FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.751 -ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 - FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 - FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.814 -ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 - FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.949 -ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 - FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.737 -ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 - FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.842 -ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 - FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.647 -ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 - FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.817 -ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 - FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.596 -ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 - FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.915 -ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 - FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.656 -ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 - FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.909e-03 - -# Ionic positions in lattice coordinates: -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 - -# Forces in Lattice coordinates: -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 -force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 -force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 - -# Energy components: - Eewald = -16901.4696647211094387 - EH = -15284.4385436602351547 - Eloc = 29663.3545152997867262 - Enl = 174.1667582919756114 - Epulay = 0.0000125227478554 - Exc = -185.5577583222759870 - KE = 593.1822417205943339 -------------------------------------- - Etot = -1940.7624388685162558 - TS = -0.0001776512106456 -------------------------------------- - F = -1940.7622612173056496 - - -Dumping 'jdft.fillings' ... done -Dumping 'jdft.wfns' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.Ecomponents' ... done -IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 - - -Dumping 'jdft.ionpos' ... done -Dumping 'jdft.lattice' ... done -Dumping 'jdft.n' ... done -Dumping 'jdft.tau' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.sym' ... done -Dumping 'jdft.kPts' ... done -Dumping 'jdft.kMap' ... done -Dumping 'jdft.Gvectors' ... done -Dumping 'jdft.dos' ... done. -End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) -Done! - -PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total -PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total -PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total -PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total -PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total -PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total -PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total -PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total -PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total -PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total -PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total -PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total -PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total -PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total -PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total -PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total -PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total - -MEMUSAGE: ColumnBundle 2.625438 GB -MEMUSAGE: complexScalarField 0.019466 GB -MEMUSAGE: complexScalarFieldTilde 0.009733 GB -MEMUSAGE: IndexArrays 0.016381 GB -MEMUSAGE: matrix 0.044498 GB -MEMUSAGE: misc 0.046739 GB -MEMUSAGE: RealKernel 0.002455 GB -MEMUSAGE: ScalarField 0.048666 GB -MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB diff --git a/tests/io/jdftx/example_files/example_sp_copy.in b/tests/io/jdftx/example_files/example_sp_copy.in deleted file mode 100644 index 37c3a38dd3e..00000000000 --- a/tests/io/jdftx/example_files/example_sp_copy.in +++ /dev/null @@ -1,139 +0,0 @@ -latt-scale 1 1 1 -latt-move-scale 0.0 0.0 0.0 -coords-type Lattice -lattice \ - 10.457499819965 5.228749909982 0.000000000000 \ - 0.000000000000 9.056460504161 0.000000000000 \ - 0.000000000000 0.000000000000 44.023042120134 -ion Pt 0.166666666667 0.166666666667 0.353103309629 1 -ion Pt 0.166666666667 0.666666666667 0.353103309629 1 -ion Pt 0.666666666667 0.166666666667 0.353103309629 1 -ion Pt 0.666666666667 0.666666666667 0.353103309629 1 -ion Pt 0.333333333333 0.333333333333 0.451694615622 1 -ion Pt 0.333333333333 0.833333333333 0.451694615622 1 -ion Pt 0.833333333333 0.333333333333 0.451694615622 1 -ion Pt 0.833333333333 0.833333333333 0.451694615622 1 -ion Pt 0.000000000000 0.000000000000 0.548305384378 1 -ion Pt 0.000000000000 0.500000000000 0.548305384378 1 -ion Pt 0.500000000000 0.000000000000 0.548305384378 1 -ion Pt 0.500000000000 0.500000000000 0.548305384378 1 -ion Pt 0.166666666667 0.166666666667 0.646896690371 1 -ion Pt 0.166666666667 0.666666666667 0.646896690371 1 -ion Pt 0.666666666667 0.166666666667 0.646896690371 1 -ion Pt 0.666666666667 0.666666666667 0.646896690371 1 -core-overlap-check vector -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0.0 - -symmetries automatic -symmetry-threshold 0.0001 - -kpoint 0.000000000000 0.000000000000 0.000000000000 1.000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no - -elec-ex-corr gga-PBE -exchange-regularization WignerSeitzTruncated -elec-cutoff 30.0 -elec-smearing MP1 0.00367493 -elec-n-bands 174 -spintype no-spin -converge-empty-states yes -basis kpoint-dependent - -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5.0 - -wavefunction lcao - -lcao-params -1 1e-06 0.00367493 -elec-eigen-algo Davidson -ionic-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme L-BFGS \ - energyDiffThreshold 1e-06 \ - fdTest no \ - history 15 \ - knormThreshold 0.0001 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 0 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -lattice-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme L-BFGS \ - energyDiffThreshold 1e-06 \ - fdTest no \ - history 15 \ - knormThreshold 0.0 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 0 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -electronic-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme FletcherReeves \ - energyDiffThreshold 1e-07 \ - fdTest no \ - history 15 \ - knormThreshold 0.0 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 200 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -fluid-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme PolakRibiere \ - energyDiffThreshold 0.0 \ - fdTest no \ - history 15 \ - knormThreshold 0.0 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 100 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -davidson-band-ratio 1.1 -subspace-rotation-factor 1.0 yes - -fluid None -fluid-solvent H2O 55.338 ScalarEOS epsBulk 78.4 epsInf 1.77 pMol 0.92466 poleEl 15.0 7.0 1.0 Pvap 1.06736e-10 Res 1.42 Rvdw 2.61727 sigmaBulk 4.62e-05 tauNuc 343133.0 -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1e-05 -pcm-variant GLSSA13 - -dump-name jdft.$VAR -density-of-states \ - Total \ - OrthoOrbital Pt 1 s OrthoOrbital Pt 1 p OrthoOrbital Pt 1 d OrthoOrbital Pt 2 s OrthoOrbital Pt 2 p OrthoOrbital Pt 2 d OrthoOrbital Pt 3 s OrthoOrbital Pt 3 p OrthoOrbital Pt 3 d OrthoOrbital Pt 4 s OrthoOrbital Pt 4 p OrthoOrbital Pt 4 d OrthoOrbital Pt 5 s OrthoOrbital Pt 5 p OrthoOrbital Pt 5 d OrthoOrbital Pt 6 s OrthoOrbital Pt 6 p OrthoOrbital Pt 6 d OrthoOrbital Pt 7 s OrthoOrbital Pt 7 p OrthoOrbital Pt 7 d OrthoOrbital Pt 8 s OrthoOrbital Pt 8 p OrthoOrbital Pt 8 d OrthoOrbital Pt 9 s OrthoOrbital Pt 9 p OrthoOrbital Pt 9 d OrthoOrbital Pt 10 s OrthoOrbital Pt 10 p OrthoOrbital Pt 10 d OrthoOrbital Pt 11 s OrthoOrbital Pt 11 p OrthoOrbital Pt 11 d OrthoOrbital Pt 12 s OrthoOrbital Pt 12 p OrthoOrbital Pt 12 d OrthoOrbital Pt 13 s OrthoOrbital Pt 13 p OrthoOrbital Pt 13 d OrthoOrbital Pt 14 s OrthoOrbital Pt 14 p OrthoOrbital Pt 14 d OrthoOrbital Pt 15 s OrthoOrbital Pt 15 p OrthoOrbital Pt 15 d OrthoOrbital Pt 16 s OrthoOrbital Pt 16 p OrthoOrbital Pt 16 d \ - Etol 1e-06 \ - Esigma 0.001 \ - Complete -forces-output-coords Positions -dump End BandEigs BandProjections DOS EigStats ElecDensity Gvectors IonicPositions KEdensity Kpoints Lattice RhoAtom Symmetries -dump Ionic Ecomponents EigStats State diff --git a/tests/io/jdftx/example_files/infile_dict b/tests/io/jdftx/example_files/infile_dict deleted file mode 100644 index aa1543b4d0e..00000000000 --- a/tests/io/jdftx/example_files/infile_dict +++ /dev/null @@ -1 +0,0 @@ -{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'End': {'Dtot': True, 'BoundCharge': True, 'State': True, 'Forces': True, 'Ecomponents': True, 'VfluidTot': True, 'ElecDensity': True, 'KEdensity': True, 'EigStats': True, 'BandEigs': True, 'DOS': True}}], '@module': 'atomate2.jdftx.io.jdftxinfile', '@class': 'JDFTXInfile'} diff --git a/tests/io/jdftx/example_files/input-simple1.in b/tests/io/jdftx/example_files/input-simple1.in deleted file mode 100644 index a026af5f22c..00000000000 --- a/tests/io/jdftx/example_files/input-simple1.in +++ /dev/null @@ -1,28 +0,0 @@ - -elec-cutoff 30 100 -#fix-electron-density jdft.$VAR -include input-simple2.in -#van-der-waals D3 - -#lcao-params 10 -spintype no-spin - -elec-n-bands 34 -converge-empty-states yes - -#elec-ex-corr gga-PBE - -dump-only -dump End State -dump End BandEigs - -lattice \ - 10 0.5 0 \ - 0 11 0 \ - 0 1 12 - -ion C 0.5 0.5 0.6 v 0.1 0.2 0.3 0 -ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 -ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 -ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 -ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 diff --git a/tests/io/jdftx/example_files/input-simple2.in b/tests/io/jdftx/example_files/input-simple2.in deleted file mode 100644 index 04bf8fc4574..00000000000 --- a/tests/io/jdftx/example_files/input-simple2.in +++ /dev/null @@ -1,13 +0,0 @@ - -electronic-scf nIterations 100 verbose yes - -symmetry-matrix \ -1 0 0 \ -0 1 0 \ -0 0 1 \ -0 0 0 -symmetry-matrix \ -1 0 0 \ -0 -1 0 \ -0 1 -1 \ -0.5 0.5 0.5 diff --git a/tests/io/jdftx/example_files/jdftx.out b/tests/io/jdftx/example_files/jdftx.out deleted file mode 100644 index e71b76f1ef0..00000000000 --- a/tests/io/jdftx/example_files/jdftx.out +++ /dev/null @@ -1,711 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 6a6550a) *************** - -Start date and time: Sun Jan 7 22:51:08 2024 -Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in -Running on hosts (process indices): r103u13 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' -gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.73 -Run totals: 1 processes, 36 threads, 1 GPUs -Memory pool size: 12288 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao - - - ----------- Setting up symmetries ---------- - -Found 24 point-group symmetries of the bravais lattice -Found 48 space-group symmetries with basis -Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 44.023 ] -unit cell volume = 4169.33 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -1.36481e-17 -7.87973e-18 0.142725 ] -Minimum fftbox size, Smin = [ 52 52 220 ] -Chosen fftbox size, S = [ 54 54 224 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': - 'Pt' pseudopotential, 'PBE' functional - Generated using ONCVPSP code by D. R. Hamann - Author: Martin Schlipf and Francois Gygi Date: 150915. - 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 - Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. - 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 - 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 - 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 - 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. - Core radius for overlap checks: 2.59 bohrs. - Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. - -Initialized 1 species with 16 total atoms. - -Folded 1 k-points by 6x6x1 to 36 k-points. - ----------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 288.000000 nBands: 174 nStates: 7 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 32731.361 , ideal nbasis = 32722.185 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 6 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 62.745 31.3725 0 ] -[ 0 54.3388 0 ] -[ 6e-15 6e-15 44.023 ] - ----------- Setting up coulomb interaction ---------- -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 88.0461 ] -unit cell volume = 8338.66 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -6.82405e-18 -3.93986e-18 0.0713625 ] -Chosen fftbox size, S = [ 54 54 448 ] -Integer grid location selected as the embedding center: - Grid: [ 27 27 112 ] - Lattice: [ 0.5 0.5 0.5 ] - Cartesian: [ 7.84312 4.52823 22.0115 ] -Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. -Initialized slab truncation along lattice direction 001 - ----------- Setting up 2D ewald sum ---------- -Optimum gaussian width for ewald sums = 5.805582 bohr. -Real space sums over 289 unit cells with max indices [ 8 8 0 ] -Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Note: number of bands (174) exceeds available atomic orbitals (160) -Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) - FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 -LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 -LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. - FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 -LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 -LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. - FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 -LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 -LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. - FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 -LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 - FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 -LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 -LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. - FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 -LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 - FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 -LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. - FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 -LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 -LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. - FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 -LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 - FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 -LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 36.37 - - --------- Electronic minimization ----------- - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 - FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 - FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.637 -ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 - FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.634 -ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. - FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 - FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.441 -ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. - FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.617 -ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 - FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 - FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.412 -ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. - FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 - FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.403 -ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 - FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.363 -ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 - FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.542 -ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 - FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.501 -ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 - FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.712 -ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 - FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 - FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.957 -ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 - FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.767 -ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 - FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 - FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.798 -ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 - FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 - FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.743 -ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 - FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.951 -ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 - FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 - FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.89 -ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 - FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.608 -ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 - FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.875 -ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 - FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.651 -ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 - FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 - FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.742 -ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 - FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.923 -ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 - FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.74 -ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 - FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 - FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 - FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.682 -ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 - FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.534 -ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 - FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.695 -ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 - FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.509 -ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 - FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.807 -ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 - FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.595 -ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 - FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.995 -ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 - FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.75 -ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 - FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.16 -ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 - FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.827 -ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 - FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.999 -ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 - FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.777 -ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 - FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.838 -ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 - FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.684 -ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 - FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 - FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.578 -ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 - FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.747 -ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 - FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 - FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.862 -ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 - FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 - FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 - FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.751 -ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 - FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 - FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.814 -ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 - FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.949 -ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 - FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.737 -ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 - FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.842 -ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 - FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.647 -ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 - FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.817 -ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 - FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.596 -ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 - FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.915 -ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 - FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.656 -ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 - FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.909e-03 - -# Ionic positions in lattice coordinates: -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 - -# Forces in Lattice coordinates: -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 -force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 -force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 - -# Energy components: - Eewald = -16901.4696647211094387 - EH = -15284.4385436602351547 - Eloc = 29663.3545152997867262 - Enl = 174.1667582919756114 - Epulay = 0.0000125227478554 - Exc = -185.5577583222759870 - KE = 593.1822417205943339 -------------------------------------- - Etot = -1940.7624388685162558 - TS = -0.0001776512106456 -------------------------------------- - F = -1940.7622612173056496 - - -Dumping 'jdft.fillings' ... done -Dumping 'jdft.wfns' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.Ecomponents' ... done -IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 - - -Dumping 'jdft.ionpos' ... done -Dumping 'jdft.lattice' ... done -Dumping 'jdft.n' ... done -Dumping 'jdft.tau' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.sym' ... done -Dumping 'jdft.kPts' ... done -Dumping 'jdft.kMap' ... done -Dumping 'jdft.Gvectors' ... done -Dumping 'jdft.dos' ... done. -End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) -Done! - -PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total -PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total -PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total -PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total -PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total -PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total -PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total -PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total -PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total -PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total -PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total -PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total -PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total -PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total -PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total -PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total -PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total - -MEMUSAGE: ColumnBundle 2.625438 GB -MEMUSAGE: complexScalarField 0.019466 GB -MEMUSAGE: complexScalarFieldTilde 0.009733 GB -MEMUSAGE: IndexArrays 0.016381 GB -MEMUSAGE: matrix 0.044498 GB -MEMUSAGE: misc 0.046739 GB -MEMUSAGE: RealKernel 0.002455 GB -MEMUSAGE: ScalarField 0.048666 GB -MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB diff --git a/tests/io/jdftx/example_files/latticeminimize.out b/tests/io/jdftx/example_files/latticeminimize.out deleted file mode 100644 index 6bb76b0bb05..00000000000 --- a/tests/io/jdftx/example_files/latticeminimize.out +++ /dev/null @@ -1,6576 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:32:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.41 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total -PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total -PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total -PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total -PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total -PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total -PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total -PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total -PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total -PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total -PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:37:49 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.35 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total -PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total -PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total -PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total -PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total -PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total -PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total -PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:40:38 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 - FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. - FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 - FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 - FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. - FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.58 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 - FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 - FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.829 -ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 - FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.47 -ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 - FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 - FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 - FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 - FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.296 -ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 - FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 - FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 - FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.225 -ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 - FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.251 -ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 - FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 - FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 - FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 - FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.227 -ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 - FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.252e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] -[ -5.05844e-09 1.50167e-06 1.80343e-09 ] -[ -6.45052e-10 1.80343e-09 3.63613e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 -force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 -force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 -force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 -force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 -force B 0.000000000089181 0.000010363745084 0.000001024576714 1 -force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 -force B -0.000000574721566 0.000020250944631 0.000000467978667 1 - -# Energy components: - Eewald = -214.7218140470664878 - EH = 28.5719961571363683 - Eloc = -40.0422816065842255 - Enl = -69.0116182477997597 - EvdW = -0.1193984275041179 - Exc = -90.7880416330360873 - Exc_core = 50.3731920977531473 - KE = 89.2072752081214304 -------------------------------------- - Etot = -246.5306904989797090 - TS = 0.0003221820062828 -------------------------------------- - F = -246.5310126809859810 - -LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.482 -ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 - FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.536 -ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.344e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.23038e-05 5.30331e-05 ] -[ 1.02631e-05 16.379 0.00198389 ] -[ 4.00334e-05 -0.00554623 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69267e-05 4.26059e-08 5.4331e-09 ] -[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] -[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] -[ -2.6207e-09 1.34129e-06 4.43056e-09 ] -[ 1.0734e-09 4.43056e-09 3.64521e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 -ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 -ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 -ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 -ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 -ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 -ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 -ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 -force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 -force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 -force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 -force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 -force B 0.000000010742381 0.000018141959634 0.000000704717162 1 -force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 -force B -0.000000135415601 0.000030436183407 0.000000606166842 1 - -# Energy components: - Eewald = -214.7216898800857336 - EH = 28.5720246970213658 - Eloc = -40.0424125527360886 - Enl = -69.0116613015474059 - EvdW = -0.1193984352710888 - Exc = -90.7880343709147866 - Exc_core = 50.3731921006565670 - KE = 89.2072892570580933 -------------------------------------- - Etot = -246.5306904858190364 - TS = 0.0003222593774852 -------------------------------------- - F = -246.5310127451965343 - -LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.432 -ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.121e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.476 -ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. - FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.402 -ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.224e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.398 -ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. - FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.660e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17788 -9.01146e-05 5.27979e-05 ] -[ 1.10908e-05 16.3779 0.00198263 ] -[ 3.9782e-05 -0.00554927 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] -[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] -[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] -[ -3.48519e-10 8.84741e-07 2.56347e-09 ] -[ -8.31675e-11 2.56347e-09 3.82394e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 -ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 -ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 -ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 -ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 -ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 -ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 -ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 -force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 -force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 -force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 -force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 -force B -0.000000031387175 0.000031700277010 0.000000469458753 1 -force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 -force B -0.000000011657485 0.000029786323842 0.000000316939952 1 - -# Energy components: - Eewald = -214.7214053684233193 - EH = 28.5722945818389888 - Eloc = -40.0429311051848984 - Enl = -69.0116809815140186 - EvdW = -0.1193990991094699 - Exc = -90.7880224653361978 - Exc_core = 50.3731921286497411 - KE = 89.2072622415116001 -------------------------------------- - Etot = -246.5306900675675479 - TS = 0.0003228234624111 -------------------------------------- - F = -246.5310128910299454 - -LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000424 - Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total -PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total -PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total -PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total -PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total -PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total -PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total -PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total -PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total -PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total -PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total -PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total -PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:43:47 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.45 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.38 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total -PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total -PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total -PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total -PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total -PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total -PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total -PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total -PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total -PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total -PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total -PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:49:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total -PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total -PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total -PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total -PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total -PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total -PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total -PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:52:05 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.49 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 - FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. - FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 - FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 - FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. - FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 - FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 - FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.822 -ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 - FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.465 -ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. - FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 - FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 - FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] - SubspaceRotationAdjust: set factor to 0.357 -ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 - FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.292 -ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 - FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 - FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 - FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 - FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 - FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 - FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 - FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 - FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.226 -ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 - FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.216 -ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.249e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] -[ -3.95354e-09 1.54487e-06 1.20787e-09 ] -[ -6.25166e-10 1.20787e-09 3.41483e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 -force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 -force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 -force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 -force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 -force B 0.000000006356690 0.000007101282325 0.000000881417089 1 -force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 -force B -0.000000542136310 0.000017655728352 0.000000354083051 1 - -# Energy components: - Eewald = -214.7218150888479329 - EH = 28.5720094990194511 - Eloc = -40.0422840946638345 - Enl = -69.0116202633650175 - EvdW = -0.1193984755565007 - Exc = -90.7880388249910055 - Exc_core = 50.3731920987926003 - KE = 89.2072646863605172 -------------------------------------- - Etot = -246.5306904632517444 - TS = 0.0003222188807289 -------------------------------------- - F = -246.5310126821324843 - -LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.479 -ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 - FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.159e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.24562e-05 5.30321e-05 ] -[ 1.02056e-05 16.379 0.00198391 ] -[ 4.00324e-05 -0.00554615 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69857e-05 3.32996e-08 5.26561e-09 ] -[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] -[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] -[ -3.82604e-09 1.37517e-06 5.64985e-09 ] -[ 1.04119e-09 5.64985e-09 3.46144e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 -ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 -ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 -ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 -ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 -ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 -ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 -ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 -force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 -force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 -force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 -force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 -force B 0.000000061557964 0.000017089166952 0.000000623707019 1 -force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 -force B -0.000000158771652 0.000027959007599 0.000000540790670 1 - -# Energy components: - Eewald = -214.7216988997853093 - EH = 28.5720336156608710 - Eloc = -40.0424045277521330 - Enl = -69.0116629502477252 - EvdW = -0.1193984904923919 - Exc = -90.7880322974790488 - Exc_core = 50.3731921019174749 - KE = 89.2072809991999378 -------------------------------------- - Etot = -246.5306904489783051 - TS = 0.0003222985846747 -------------------------------------- - F = -246.5310127475629827 - -LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. - FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.535 -ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.401e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. - FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.453 -ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.255e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.389 -ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. - FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.375 -ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.014e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17791 -8.93992e-05 5.27852e-05 ] -[ 1.13607e-05 16.3778 0.00198228 ] -[ 3.97683e-05 -0.00555021 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 0.000102924 2.20413e-07 -3.73735e-08 ] -[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] -[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] -[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] -[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 -ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 -ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 -ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 -ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 -ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 -ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 -ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 -force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 -force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 -force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 -force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 -force B -0.000000027740062 0.000037827991177 0.000000499947470 1 -force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 -force B 0.000000020718327 0.000029101593897 0.000000322650259 1 - -# Energy components: - Eewald = -214.7214222899662559 - EH = 28.5723069202201891 - Eloc = -40.0429216846552762 - Enl = -69.0116827639429999 - EvdW = -0.1193992083073895 - Exc = -90.7880219267241415 - Exc_core = 50.3731921321150651 - KE = 89.2072588085694207 -------------------------------------- - Etot = -246.5306900126914229 - TS = 0.0003228886105675 -------------------------------------- - F = -246.5310129013019775 - -LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000423 - Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) -Done! - -PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total -PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total -PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total -PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total -PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total -PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total -PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total -PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total -PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total -PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total -PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total -PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total -PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total -PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total -PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total -PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/tests/io/jdftx/example_files/latticeminimize_different.out b/tests/io/jdftx/example_files/latticeminimize_different.out deleted file mode 100644 index 5fa27e9984f..00000000000 --- a/tests/io/jdftx/example_files/latticeminimize_different.out +++ /dev/null @@ -1,1328 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Tue Apr 2 13:01:28 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001668 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Fillings Ecomponents BoundCharge DOS Kpoints -dump -dump -dump-name $VAR -elec-cutoff 25 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 -ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 -ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 -ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 -ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 -ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 -ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 7 7 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 8.185231000000000 0.000000000000000 0.000000000000000 \ - 0.000000000000000 8.185231000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 8.185231000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 8.18523 0 0 ] -[ 0 8.18523 0 ] -[ 0 0 8.18523 ] -unit cell volume = 548.394 -G = -[ 0.767625 0 0 ] -[ 0 0.767625 0 ] -[ 0 0 0.767625 ] -Minimum fftbox size, Smin = [ 40 40 40 ] -Chosen fftbox size, S = [ 40 40 40 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 7x7x7 to 343 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 686 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 3274.907 , ideal nbasis = 3274.137 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 7 0 0 ] -[ 0 7 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 57.2966 0 0 ] -[ 0 57.2966 0 ] -[ 0 0 57.2966 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - -Initializing DFT-D2 calculator for fluid / solvation: - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.309011 bohr. -Real space sum over 729 unit cells with max indices [ 4 4 4 ] -Reciprocal space sum over 3375 terms with max indices [ 7 7 7 ] - -Computing DFT-D3 correction: -# coordination-number Hf 18.301 18.301 18.301 18.301 -# coordination-number C 6.202 6.202 6.202 6.202 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.037386 -EvdW_8 = -0.065663 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -C pseudo-atom occupations: s ( 2 ) p ( 2 ) - FillingsUpdate: mu: +0.772454096 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00307 Tot: -0.00039 ] -LCAOMinimize: Iter: 0 F: -221.0597961819417208 |grad|_K: 1.384e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] -LCAOMinimize: Iter: 1 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 3.767e-01 linmin: 3.106e-01 cgtest: -9.797e-01 t[s]: 29.17 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] -LCAOMinimize: Iter: 2 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 0.000e+00 - FillingsUpdate: mu: +0.731483688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00400 Tot: -0.00001 ] -LCAOMinimize: Iter: 3 F: -222.1619759267109941 |grad|_K: 7.045e-06 alpha: 3.353e-01 linmin: -3.048e-01 cgtest: 3.815e-01 t[s]: 33.82 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.732268023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00405 Tot: -0.00002 ] -LCAOMinimize: Iter: 4 F: -222.1620333754617320 |grad|_K: 2.924e-06 alpha: 7.091e-01 linmin: 8.054e-04 cgtest: 4.487e-05 t[s]: 36.56 - FillingsUpdate: mu: +0.731988065 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00408 Tot: -0.00002 ] -LCAOMinimize: Iter: 5 F: -222.1620390191999093 |grad|_K: 1.792e-07 alpha: 4.044e-01 linmin: -5.487e-04 cgtest: 4.749e-03 t[s]: 39.30 - FillingsUpdate: mu: +0.731987070 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] -LCAOMinimize: Iter: 6 F: -222.1620390682278128 |grad|_K: 6.291e-08 alpha: 9.348e-01 linmin: 2.423e-05 cgtest: -3.746e-04 t[s]: 42.05 - FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] -LCAOMinimize: Iter: 7 F: -222.1620390699862071 |grad|_K: 3.309e-09 alpha: 2.721e-01 linmin: 1.829e-06 cgtest: 6.736e-04 t[s]: 44.78 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0926353 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 45.32 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Hf 18.301 18.301 18.301 18.301 -# coordination-number C 6.202 6.202 6.202 6.202 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.037386 -EvdW_8 = -0.065663 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] -ElecMinimize: Iter: 0 F: -222.162039069986207 |grad|_K: 3.435e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.721460193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -222.225868877326519 |grad|_K: 1.135e-05 alpha: 5.698e-01 linmin: 3.230e-04 t[s]: 50.63 - FillingsUpdate: mu: +0.723806783 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00216 Tot: -0.00004 ] - SubspaceRotationAdjust: set factor to 1.06 -ElecMinimize: Iter: 2 F: -222.232123299147958 |grad|_K: 5.341e-06 alpha: 5.117e-01 linmin: 1.359e-04 t[s]: 53.98 - FillingsUpdate: mu: +0.722487824 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00121 Tot: -0.00004 ] - SubspaceRotationAdjust: set factor to 1.29 -ElecMinimize: Iter: 3 F: -222.233617701533120 |grad|_K: 2.486e-06 alpha: 5.536e-01 linmin: 5.425e-04 t[s]: 57.33 - FillingsUpdate: mu: +0.722675580 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00060 Tot: -0.00004 ] - SubspaceRotationAdjust: set factor to 1.35 -ElecMinimize: Iter: 4 F: -222.233929898159374 |grad|_K: 1.277e-06 alpha: 5.386e-01 linmin: 1.854e-04 t[s]: 60.68 - FillingsUpdate: mu: +0.722699779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00033 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 1.35 -ElecMinimize: Iter: 5 F: -222.233995228188093 |grad|_K: 7.075e-07 alpha: 4.242e-01 linmin: 2.517e-05 t[s]: 64.05 - FillingsUpdate: mu: +0.722648725 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00018 Tot: -0.00001 ] - SubspaceRotationAdjust: set factor to 1.45 -ElecMinimize: Iter: 6 F: -222.234018061255512 |grad|_K: 3.788e-07 alpha: 4.807e-01 linmin: 4.450e-05 t[s]: 67.39 - FillingsUpdate: mu: +0.722717279 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.5 -ElecMinimize: Iter: 7 F: -222.234025718041522 |grad|_K: 2.104e-07 alpha: 5.621e-01 linmin: -2.787e-05 t[s]: 70.74 - FillingsUpdate: mu: +0.722721621 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00005 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.48 -ElecMinimize: Iter: 8 F: -222.234028172375162 |grad|_K: 1.233e-07 alpha: 5.835e-01 linmin: -1.229e-05 t[s]: 74.10 - FillingsUpdate: mu: +0.722684008 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.52 -ElecMinimize: Iter: 9 F: -222.234029045948205 |grad|_K: 7.434e-08 alpha: 6.052e-01 linmin: 1.137e-06 t[s]: 77.47 - FillingsUpdate: mu: +0.722710464 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.43 -ElecMinimize: Iter: 10 F: -222.234029365244652 |grad|_K: 4.953e-08 alpha: 6.085e-01 linmin: 9.168e-07 t[s]: 80.82 - FillingsUpdate: mu: +0.722707776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.51 -ElecMinimize: Iter: 11 F: -222.234029486509542 |grad|_K: 3.253e-08 alpha: 5.206e-01 linmin: 3.227e-07 t[s]: 84.17 - FillingsUpdate: mu: +0.722701519 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.54 -ElecMinimize: Iter: 12 F: -222.234029536502902 |grad|_K: 1.911e-08 alpha: 4.976e-01 linmin: 3.825e-07 t[s]: 87.53 - FillingsUpdate: mu: +0.722707658 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.46 -ElecMinimize: Iter: 13 F: -222.234029557237108 |grad|_K: 1.086e-08 alpha: 5.981e-01 linmin: -4.547e-07 t[s]: 90.91 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.674e-05 -Vacuum energy after initial minimize, F = -222.234029557237108 - - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 99.76 - FillingsUpdate: mu: +0.395995027 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -222.234029607432774 |grad|_K: 5.167e-09 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 102.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 103.17 - FillingsUpdate: mu: +0.393440182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 1 F: -222.234029608508962 |grad|_K: 2.414e-09 alpha: 4.242e-01 linmin: 1.028e-10 t[s]: 104.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 105.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 106.55 - FillingsUpdate: mu: +0.396011470 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.812 -ElecMinimize: Iter: 2 F: -222.234029608787381 |grad|_K: 1.441e-09 alpha: 5.031e-01 linmin: -1.892e-09 t[s]: 107.99 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.160e-07 -Single-point solvation energy estimate, DeltaF = -0.000000051550273 - -Computing DFT-D3 correction: -# coordination-number Hf 18.301 18.301 18.301 18.301 -# coordination-number C 6.202 6.202 6.202 6.202 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.037386 -EvdW_8 = -0.065663 -# Lattice vectors: -R = -[ 8.18523 0 0 ] -[ 0 8.18523 0 ] -[ 0 0 8.18523 ] -unit cell volume = 548.394 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -0.00246925 -1.42456e-07 -1.22282e-06 ] -[ -1.42456e-07 -0.00246925 -1.22273e-06 ] -[ -1.22282e-06 -1.22273e-06 -0.00247002 ] - -# Ionic positions in cartesian coordinates: -ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 -ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 -ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 -ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 -ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 -ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 -ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 - -# Forces in Cartesian coordinates: -force Hf -0.000000156011098 -0.000000144250825 -0.000000147284118 1 -force Hf -0.000000146031389 0.000000154054516 0.000000160916941 1 -force Hf 0.000000150499365 -0.000000157880658 0.000000166147481 1 -force Hf 0.000000159880706 0.000000162026951 -0.000000149640859 1 -force C -0.000000093975088 -0.000000087370655 0.000000086893571 1 -force C -0.000000074041392 0.000000098855368 -0.000000087483682 1 -force C 0.000000096373557 -0.000000089914444 -0.000000077790710 1 -force C 0.000000097783474 0.000000101506454 0.000000085636160 1 - -# Energy components: - A_diel = -0.0000000405040267 - Eewald = -204.8060192323239335 - EH = 21.4845608667072021 - Eloc = -29.2084155689725300 - Enl = -54.7416783738961286 - EvdW = -0.1030485828340691 - Exc = -159.7922063608591543 - Exc_core = 118.9077522843635109 - KE = 86.0250773337118630 -------------------------------------- - Etot = -222.2339776746072744 - TS = 0.0000519341801197 -------------------------------------- - F = -222.2340296087873810 - -LatticeMinimize: Iter: 0 F: -222.234029608787381 |grad|_K: 2.866e-01 t[s]: 114.50 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.127 +0.127 +0.127 +0.127 -# magnetic-moments Hf -0.000 -0.000 -0.000 -0.000 -# oxidation-state C -0.114 -0.114 -0.114 -0.114 -# magnetic-moments C +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 17.874 17.874 17.874 17.874 -# coordination-number C 6.132 6.132 6.132 6.132 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.035521 -EvdW_8 = -0.060800 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 116.07 - FillingsUpdate: mu: +0.312230561 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -222.299094697202520 |grad|_K: 4.992e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 118.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 119.47 - FillingsUpdate: mu: +0.326332454 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.06 -ElecMinimize: Iter: 1 F: -222.300604783362729 |grad|_K: 2.802e-06 alpha: 6.384e-01 linmin: 1.445e-06 t[s]: 120.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 121.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 122.83 - FillingsUpdate: mu: +0.322493591 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 2 F: -222.301026905758619 |grad|_K: 1.237e-06 alpha: 5.657e-01 linmin: 1.827e-05 t[s]: 124.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 125.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 126.20 - FillingsUpdate: mu: +0.322550003 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.1 -ElecMinimize: Iter: 3 F: -222.301105501207275 |grad|_K: 5.938e-07 alpha: 5.428e-01 linmin: 1.673e-06 t[s]: 127.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 128.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 129.60 - FillingsUpdate: mu: +0.323653209 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.11 -ElecMinimize: Iter: 4 F: -222.301125411167703 |grad|_K: 3.506e-07 alpha: 5.947e-01 linmin: 1.836e-06 t[s]: 131.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 131.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 132.97 - FillingsUpdate: mu: +0.321484571 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.18 -ElecMinimize: Iter: 5 F: -222.301130821196608 |grad|_K: 2.262e-07 alpha: 4.636e-01 linmin: 5.981e-09 t[s]: 134.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 135.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 136.33 - FillingsUpdate: mu: +0.322988896 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.21 -ElecMinimize: Iter: 6 F: -222.301133463932160 |grad|_K: 1.263e-07 alpha: 5.437e-01 linmin: -2.770e-07 t[s]: 137.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 138.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 139.70 - FillingsUpdate: mu: +0.322346388 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.19 -ElecMinimize: Iter: 7 F: -222.301134354553170 |grad|_K: 7.463e-08 alpha: 5.883e-01 linmin: 3.166e-08 t[s]: 141.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 141.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 143.10 - FillingsUpdate: mu: +0.322275006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.3 -ElecMinimize: Iter: 8 F: -222.301134648511578 |grad|_K: 4.041e-08 alpha: 5.558e-01 linmin: -8.324e-09 t[s]: 144.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 145.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 146.46 - FillingsUpdate: mu: +0.321493076 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.35 -ElecMinimize: Iter: 9 F: -222.301134745618668 |grad|_K: 2.183e-08 alpha: 6.263e-01 linmin: 3.712e-08 t[s]: 147.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 148.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 149.82 - FillingsUpdate: mu: +0.321741121 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.32 -ElecMinimize: Iter: 10 F: -222.301134770668824 |grad|_K: 1.332e-08 alpha: 5.535e-01 linmin: -4.728e-09 t[s]: 151.25 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.109e-07 - -Computing DFT-D3 correction: -# coordination-number Hf 17.874 17.874 17.874 17.874 -# coordination-number C 6.132 6.132 6.132 6.132 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.035521 -EvdW_8 = -0.060800 -# Lattice vectors: -R = -[ 8.35067 9.54428e-06 8.19266e-05 ] -[ 9.54428e-06 8.35067 8.19202e-05 ] -[ 8.19266e-05 8.19202e-05 8.35072 ] -unit cell volume = 582.326 - -# Strain tensor in Cartesian coordinates: -[ 0.0202114 1.16604e-06 1.00091e-05 ] -[ 1.16604e-06 0.0202114 1.00083e-05 ] -[ 1.00091e-05 1.00083e-05 0.0202177 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -0.00152778 -1.46411e-07 -1.19345e-06 ] -[ -1.46411e-07 -0.00152778 -1.19347e-06 ] -[ -1.19345e-06 -1.19347e-06 -0.00152794 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000163562865 -0.000000151889925 -0.000000155033803 1 -ion Hf 0.000045582069225 4.175373514333648 4.175399179653985 1 -ion Hf 4.175373511091145 0.000045566436115 4.175399188209508 1 -ion Hf 4.175337329488606 4.175337334513151 0.000081765966592 1 -ion C 0.000040863038361 0.000040866231873 4.175358144042556 1 -ion C 0.000004692202715 4.175332497926862 0.000040866068495 1 -ion C 4.175332492560044 0.000004675683931 0.000040879176641 1 -ion C 4.175378229447561 4.175378232861319 4.175440066162091 1 - -# Forces in Cartesian coordinates: -force Hf -0.000000030872743 -0.000000052623941 -0.000000049510354 1 -force Hf -0.000000056024247 0.000000048884739 0.000000050612260 1 -force Hf 0.000000064888352 -0.000000041052136 0.000000042366829 1 -force Hf 0.000000062721107 0.000000073417747 -0.000000059344494 1 -force C -0.000000046561451 -0.000000055272720 0.000000059474043 1 -force C -0.000000034827180 0.000000036042232 -0.000000055322111 1 -force C 0.000000051349721 -0.000000028386509 -0.000000037935291 1 -force C 0.000000042405115 0.000000045989344 0.000000031425878 1 - -# Energy components: - A_diel = -0.0000000421897881 - Eewald = -200.7482013518104225 - EH = 22.5996227601775495 - Eloc = -33.9949504699941230 - Enl = -54.6238285951832268 - EvdW = -0.0963209827898993 - Exc = -159.5171215996615501 - Exc_core = 118.9074278831665765 - KE = 85.1722914193842655 -------------------------------------- - Etot = -222.3010809789006146 - TS = 0.0000537917682045 -------------------------------------- - F = -222.3011347706688241 - -LatticeMinimize: Iter: 1 F: -222.301134770668824 |grad|_K: 1.883e-01 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 158.34 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.165 +0.165 +0.165 +0.165 -# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.152 -0.152 -0.152 -0.152 -# magnetic-moments C +0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.907 16.907 16.907 16.907 -# coordination-number C 5.994 5.994 5.994 5.994 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.032207 -EvdW_8 = -0.052536 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 159.90 - FillingsUpdate: mu: +0.243667248 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -222.351717019580235 |grad|_K: 8.709e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 162.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 163.31 - FillingsUpdate: mu: +0.248607363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.62 -ElecMinimize: Iter: 1 F: -222.356315669806776 |grad|_K: 4.811e-06 alpha: 6.391e-01 linmin: -1.304e-05 t[s]: 164.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 165.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 166.68 - FillingsUpdate: mu: +0.244620344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 2 F: -222.357315753257069 |grad|_K: 2.174e-06 alpha: 4.415e-01 linmin: -3.486e-05 t[s]: 168.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 168.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 170.04 - FillingsUpdate: mu: +0.245870348 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -222.357635665705345 |grad|_K: 1.204e-06 alpha: 7.106e-01 linmin: -1.021e-04 t[s]: 171.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 172.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 173.39 - FillingsUpdate: mu: +0.246037136 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.04 -ElecMinimize: Iter: 4 F: -222.357724241736918 |grad|_K: 6.317e-07 alpha: 6.426e-01 linmin: -1.749e-06 t[s]: 174.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 175.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 176.77 - FillingsUpdate: mu: +0.245787855 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.04 -ElecMinimize: Iter: 5 F: -222.357744730770065 |grad|_K: 4.302e-07 alpha: 5.407e-01 linmin: -3.362e-07 t[s]: 178.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 179.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 180.16 - FillingsUpdate: mu: +0.245647608 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 6 F: -222.357753356981192 |grad|_K: 2.734e-07 alpha: 4.908e-01 linmin: -3.424e-07 t[s]: 181.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 182.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 183.53 - FillingsUpdate: mu: +0.245693793 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 7 F: -222.357757934113920 |grad|_K: 1.538e-07 alpha: 6.449e-01 linmin: 6.381e-07 t[s]: 184.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 185.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 186.90 - FillingsUpdate: mu: +0.245926508 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 8 F: -222.357759353290220 |grad|_K: 8.508e-08 alpha: 6.315e-01 linmin: 3.160e-07 t[s]: 188.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 189.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 190.32 - FillingsUpdate: mu: +0.246019317 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 9 F: -222.357759744993245 |grad|_K: 4.926e-08 alpha: 5.698e-01 linmin: 2.619e-08 t[s]: 191.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 192.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 193.70 - FillingsUpdate: mu: +0.245500817 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.08 -ElecMinimize: Iter: 10 F: -222.357759875499170 |grad|_K: 3.069e-08 alpha: 5.663e-01 linmin: 1.748e-08 t[s]: 195.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 195.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 197.08 - FillingsUpdate: mu: +0.245383420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.1 -ElecMinimize: Iter: 11 F: -222.357759930653799 |grad|_K: 2.080e-08 alpha: 6.166e-01 linmin: -2.566e-08 t[s]: 198.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 199.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 200.49 - FillingsUpdate: mu: +0.245414228 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 12 F: -222.357759951069056 |grad|_K: 1.343e-08 alpha: 4.970e-01 linmin: -6.360e-08 t[s]: 201.94 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.037e-06 - -Computing DFT-D3 correction: -# coordination-number Hf 16.907 16.907 16.907 16.907 -# coordination-number C 5.994 5.994 5.994 5.994 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.032207 -EvdW_8 = -0.052536 -# Lattice vectors: -R = -[ 8.66917 4.09672e-05 0.000337858 ] -[ 4.09672e-05 8.66917 0.000337856 ] -[ 0.000337857 0.000337855 8.66925 ] -unit cell volume = 651.533 - -# Strain tensor in Cartesian coordinates: -[ 0.0591233 5.00502e-06 4.12765e-05 ] -[ 5.00502e-06 0.0591233 4.12763e-05 ] -[ 4.12764e-05 4.12762e-05 0.0591335 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -0.000222847 6.50394e-08 -5.75838e-07 ] -[ 6.50394e-08 -0.000222847 -5.75851e-07 ] -[ -5.75838e-07 -5.75851e-07 -0.000220719 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000272767601 -0.000000319193810 -0.000000294909383 1 -ion Hf 0.000189071197564 4.334752933069314 4.334794884706649 1 -ion Hf 4.334753031025212 0.000189115222088 4.334794865019554 1 -ion Hf 4.334604588068291 4.334604572742357 0.000337527914379 1 -ion C 0.000168667701918 0.000168655961282 4.334625912847407 1 -ion C 0.000020278289406 4.334583911328771 0.000168672608535 1 -ion C 4.334584007276237 0.000020292732533 0.000168737051630 1 -ion C 4.334773393342447 4.334773356522850 4.334963680031663 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000020340782 0.000000025521198 0.000000009899876 1 -force Hf 0.000000019988706 -0.000000005750985 -0.000000002073622 1 -force Hf -0.000000002889045 0.000000016232919 -0.000000018485694 1 -force Hf -0.000000017144347 -0.000000020948566 0.000000022608809 1 -force C -0.000000002665864 0.000000023061497 -0.000000002717547 1 -force C -0.000000005127854 0.000000016746434 0.000000003142211 1 -force C -0.000000004797866 -0.000000033419865 -0.000000016407313 1 -force C 0.000000017593422 0.000000001029727 0.000000015710658 1 - -# Energy components: - A_diel = -0.0000002149175125 - Eewald = -193.3725440934978792 - EH = 24.7380977377243916 - Eloc = -42.8145458582961709 - Enl = -54.4336836351300803 - EvdW = -0.0847431171216909 - Exc = -159.0410807142179976 - Exc_core = 118.9068035152713492 - KE = 83.7440580910657815 -------------------------------------- - Etot = -222.3576382891199046 - TS = 0.0001216619491515 -------------------------------------- - F = -222.3577599510690561 - -LatticeMinimize: Iter: 2 F: -222.357759951069056 |grad|_K: 3.063e-02 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 209.12 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.232 +0.232 +0.232 +0.232 -# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.219 -0.219 -0.219 -0.219 -# magnetic-moments C +0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.684 16.684 16.684 16.684 -# coordination-number C 5.963 5.963 5.963 5.963 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031592 -EvdW_8 = -0.051052 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 210.67 - FillingsUpdate: mu: +0.378573759 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359313879450809 |grad|_K: 1.549e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 212.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 214.09 - FillingsUpdate: mu: +0.374041015 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.32 -ElecMinimize: Iter: 1 F: -222.359458008818223 |grad|_K: 9.061e-07 alpha: 6.325e-01 linmin: 1.226e-07 t[s]: 215.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 216.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 217.47 - FillingsUpdate: mu: +0.373609345 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.941 -ElecMinimize: Iter: 2 F: -222.359497439307916 |grad|_K: 3.717e-07 alpha: 5.037e-01 linmin: 3.914e-06 t[s]: 218.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 219.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 220.88 - FillingsUpdate: mu: +0.374414994 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.04 -ElecMinimize: Iter: 3 F: -222.359506732075062 |grad|_K: 2.117e-07 alpha: 7.111e-01 linmin: -9.574e-08 t[s]: 222.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 223.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 224.25 - FillingsUpdate: mu: +0.375427758 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.1 -ElecMinimize: Iter: 4 F: -222.359509489817356 |grad|_K: 1.213e-07 alpha: 6.481e-01 linmin: -8.890e-08 t[s]: 225.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 226.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 227.63 - FillingsUpdate: mu: +0.375164820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.12 -ElecMinimize: Iter: 5 F: -222.359510229729494 |grad|_K: 7.925e-08 alpha: 5.299e-01 linmin: -1.520e-08 t[s]: 229.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 229.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 231.01 - FillingsUpdate: mu: +0.374304055 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.11 -ElecMinimize: Iter: 6 F: -222.359510526041362 |grad|_K: 4.915e-08 alpha: 4.969e-01 linmin: -8.108e-09 t[s]: 232.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 233.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 234.44 - FillingsUpdate: mu: +0.380523044 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.14 -ElecMinimize: Iter: 7 F: -222.359510673414661 |grad|_K: 3.113e-08 alpha: 6.423e-01 linmin: 2.201e-09 t[s]: 235.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 236.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 237.81 - FillingsUpdate: mu: +0.380711274 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.18 -ElecMinimize: Iter: 8 F: -222.359510725121595 |grad|_K: 1.796e-08 alpha: 5.618e-01 linmin: 6.500e-09 t[s]: 239.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 240.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 241.18 - FillingsUpdate: mu: +0.377699296 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.18 -ElecMinimize: Iter: 9 F: -222.359510743426682 |grad|_K: 9.175e-09 alpha: 5.976e-01 linmin: -1.921e-09 t[s]: 242.63 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.606e-07 - -Computing DFT-D3 correction: -# coordination-number Hf 16.684 16.684 16.684 16.684 -# coordination-number C 5.963 5.963 5.963 5.963 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031592 -EvdW_8 = -0.051052 -# Lattice vectors: -R = -[ 8.73161 2.23059e-05 0.000506417 ] -[ 2.23059e-05 8.73161 0.000506419 ] -[ 0.000506392 0.000506394 8.73108 ] -unit cell volume = 665.667 - -# Strain tensor in Cartesian coordinates: -[ 0.0667522 2.72514e-06 6.18696e-05 ] -[ 2.72514e-06 0.0667522 6.18699e-05 ] -[ 6.18665e-05 6.18668e-05 0.066687 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.8916e-05 7.07659e-09 -2.43114e-07 ] -[ 7.07659e-09 -2.89163e-05 -2.43065e-07 ] -[ -2.43114e-07 -2.43065e-07 -2.82934e-05 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000212785205 -0.000000240673953 -0.000000265547874 1 -ion Hf 0.000264078092667 4.366059604019387 4.365792896358148 1 -ion Hf 4.366059769436442 0.000264112931399 4.365792817553829 1 -ion Hf 4.365817666697819 4.365817579448448 0.000506138028225 1 -ion C 0.000252926516051 0.000253006899462 4.365539653759101 1 -ion C 0.000010918480862 4.365806378833152 0.000252947288367 1 -ion C 4.365806459615637 0.000010836546842 0.000252942421902 1 -ion C 4.366070871942628 4.366070720740035 4.366046020985004 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000002501870 -0.000000003839660 0.000000012406448 1 -force Hf 0.000000004529756 0.000000002504595 -0.000000003913470 1 -force Hf -0.000000003496455 0.000000008753051 0.000000018359507 1 -force Hf 0.000000014033040 0.000000015088573 -0.000000003781455 1 -force C 0.000000000162167 -0.000000016993448 0.000000009765199 1 -force C -0.000000001888893 -0.000000005710945 -0.000000007850940 1 -force C 0.000000015050394 0.000000020268668 0.000000003648315 1 -force C -0.000000000537574 0.000000015179386 -0.000000002134848 1 - -# Energy components: - A_diel = -0.0000000342439802 - Eewald = -191.9941529385470460 - EH = 25.1542877188174927 - Eloc = -44.4810783815218898 - Enl = -54.4013482880358978 - EvdW = -0.0826438241860160 - Exc = -158.9556480674575880 - Exc_core = 118.9066830425155956 - KE = 83.4945267989487121 -------------------------------------- - Etot = -222.3593739737105466 - TS = 0.0001367697161400 -------------------------------------- - F = -222.3595107434266822 - -LatticeMinimize: Iter: 3 F: -222.359510743426682 |grad|_K: 4.044e-03 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 249.72 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.245 +0.245 +0.245 +0.245 -# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.232 -0.232 -0.232 -0.232 -# magnetic-moments C +0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.650 16.650 16.650 16.650 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031503 -EvdW_8 = -0.050838 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 251.28 - FillingsUpdate: mu: +0.360951312 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359538143981922 |grad|_K: 2.250e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 253.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 254.69 - FillingsUpdate: mu: +0.359149579 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.41 -ElecMinimize: Iter: 1 F: -222.359541153942587 |grad|_K: 1.314e-07 alpha: 6.262e-01 linmin: 2.228e-08 t[s]: 256.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 256.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 258.11 - FillingsUpdate: mu: +0.361700172 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.938 -ElecMinimize: Iter: 2 F: -222.359541947806548 |grad|_K: 5.374e-08 alpha: 4.837e-01 linmin: 5.771e-07 t[s]: 259.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 260.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 261.49 - FillingsUpdate: mu: +0.368640792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.997 -ElecMinimize: Iter: 3 F: -222.359542152596902 |grad|_K: 3.096e-08 alpha: 7.472e-01 linmin: -3.667e-09 t[s]: 262.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 263.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 264.88 - FillingsUpdate: mu: +0.367101558 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.98 -ElecMinimize: Iter: 4 F: -222.359542210338986 |grad|_K: 1.765e-08 alpha: 6.343e-01 linmin: 1.704e-09 t[s]: 266.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 267.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 268.26 - FillingsUpdate: mu: +0.360916440 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.888 -ElecMinimize: Iter: 5 F: -222.359542225966351 |grad|_K: 1.126e-08 alpha: 5.283e-01 linmin: -8.613e-09 t[s]: 269.74 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.008e-07 - -Computing DFT-D3 correction: -# coordination-number Hf 16.650 16.650 16.650 16.650 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031503 -EvdW_8 = -0.050838 -# Lattice vectors: -R = -[ 8.74076 1.99991e-05 0.000587402 ] -[ 1.99991e-05 8.74076 0.000587388 ] -[ 0.00058737 0.000587356 8.74002 ] -unit cell volume = 667.746 - -# Strain tensor in Cartesian coordinates: -[ 0.0678702 2.44332e-06 7.17637e-05 ] -[ 2.44332e-06 0.0678702 7.17619e-05 ] -[ 7.17597e-05 7.1758e-05 0.0677797 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.70246e-06 1.0044e-08 -1.76326e-07 ] -[ 1.0044e-08 -1.70271e-06 -1.76362e-07 ] -[ -1.76326e-07 -1.76362e-07 -1.52683e-06 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000217727565 -0.000000272439435 -0.000000230607623 1 -ion Hf 0.000303419991629 4.370675429041593 4.370305280597720 1 -ion Hf 4.370675534739616 0.000303460632444 4.370305295552123 1 -ion Hf 4.370391853426870 4.370391815183388 0.000587080906041 1 -ion C 0.000293405060347 0.000293408895074 4.370011609681007 1 -ion C 0.000009743229514 4.370381687867564 0.000293385329580 1 -ion C 4.370381803647501 0.000009744222043 0.000293432937896 1 -ion C 4.370685495143340 4.370685441109170 4.370598901223796 1 - -# Forces in Cartesian coordinates: -force Hf -0.000000000523634 0.000000009476383 -0.000000005837429 1 -force Hf 0.000000012946733 0.000000012599692 -0.000000001159241 1 -force Hf 0.000000007779635 -0.000000000735613 -0.000000000596021 1 -force Hf 0.000000004310841 -0.000000005898654 0.000000007332535 1 -force C 0.000000004928863 0.000000003946478 -0.000000001845094 1 -force C -0.000000004395886 0.000000012761551 0.000000013745533 1 -force C 0.000000002829400 0.000000000087775 -0.000000004727148 1 -force C 0.000000007844987 0.000000005789103 0.000000008170730 1 - -# Energy components: - A_diel = -0.0000000310867839 - Eewald = -191.7946639844369372 - EH = 25.2150572078592745 - Eloc = -44.7229292006874317 - Enl = -54.3967776658142910 - EvdW = -0.0823412079835140 - Exc = -158.9434090063687677 - Exc_core = 118.9066668032456562 - KE = 83.4589933763491842 -------------------------------------- - Etot = -222.3594037089235655 - TS = 0.0001385170427945 -------------------------------------- - F = -222.3595422259663508 - -LatticeMinimize: Iter: 4 F: -222.359542225966351 |grad|_K: 2.344e-04 alpha: 1.000e+00 linmin: -9.928e-01 t[s]: 276.90 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.246 +0.246 +0.246 +0.246 -# magnetic-moments Hf +0.000 +0.000 +0.000 +0.000 -# oxidation-state C -0.234 -0.233 -0.234 -0.234 -# magnetic-moments C +0.000 +0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.649 16.649 16.649 16.649 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050826 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 278.49 - FillingsUpdate: mu: +0.363539203 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359542333553748 |grad|_K: 1.793e-08 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 280.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 281.99 - FillingsUpdate: mu: +0.359420051 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 1 F: -222.359542345843181 |grad|_K: 9.168e-09 alpha: 4.024e-01 linmin: -5.186e-08 t[s]: 283.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 284.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 285.37 - FillingsUpdate: mu: +0.359522535 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.723 -ElecMinimize: Iter: 2 F: -222.359542350891530 |grad|_K: 4.600e-09 alpha: 6.323e-01 linmin: -9.914e-08 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.856e-08 - -Computing DFT-D3 correction: -# coordination-number Hf 16.649 16.649 16.649 16.649 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050826 -# Lattice vectors: -R = -[ 8.7413 1.6619e-05 0.00064683 ] -[ 1.6619e-05 8.7413 0.000646828 ] -[ 0.000646799 0.000646797 8.7405 ] -unit cell volume = 667.865 - -# Strain tensor in Cartesian coordinates: -[ 0.0679361 2.03036e-06 7.9024e-05 ] -[ 2.03036e-06 0.0679361 7.90238e-05 ] -[ 7.90202e-05 7.902e-05 0.0678385 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.63498e-07 5.81406e-09 -9.78105e-08 ] -[ 5.81406e-09 -1.63713e-07 -9.78095e-08 ] -[ -9.78105e-08 -9.78095e-08 -9.38024e-08 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000237044624 -0.000000254134477 -0.000000260541125 1 -ion Hf 0.000331476494732 4.370975095875225 4.370575329694990 1 -ion Hf 4.370975135317167 0.000331469104269 4.370575340701976 1 -ion Hf 4.370660036683621 4.370660000437031 0.000646537020412 1 -ion C 0.000323120615229 0.000323125643126 4.370251935554797 1 -ion C 0.000008018836188 4.370651635517071 0.000323151820434 1 -ion C 4.370651671253455 0.000008036029929 0.000323121796136 1 -ion C 4.370983405872497 4.370983391449005 4.370898700914454 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000001379478 0.000000007591333 0.000000000137413 1 -force Hf 0.000000004177376 0.000000006721171 0.000000000045494 1 -force Hf 0.000000003398808 0.000000005017143 0.000000002392661 1 -force Hf 0.000000000945018 -0.000000000599303 0.000000001653421 1 -force C 0.000000003331262 0.000000002201509 0.000000002419144 1 -force C 0.000000004383419 -0.000000003326048 -0.000000003710925 1 -force C 0.000000007202433 0.000000004515077 0.000000000706939 1 -force C 0.000000000893180 0.000000002193893 0.000000001027917 1 - -# Energy components: - A_diel = -0.0000000309262255 - Eewald = -191.7832523969109957 - EH = 25.2185615577279840 - Eloc = -44.7367775387542466 - Enl = -54.3965387316494926 - EvdW = -0.0823239044291002 - Exc = -158.9427130821189280 - Exc_core = 118.9066658684398021 - KE = 83.4569744984497959 -------------------------------------- - Etot = -222.3594037601713751 - TS = 0.0001385907201428 -------------------------------------- - F = -222.3595423508915303 - -LatticeMinimize: Iter: 5 F: -222.359542350891530 |grad|_K: 2.589e-05 alpha: 1.000e+00 linmin: -8.486e-01 t[s]: 293.83 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 -# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.234 -0.234 -0.234 -0.234 -# magnetic-moments C +0.000 +0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.648 16.648 16.648 16.648 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050825 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 295.38 - FillingsUpdate: mu: +0.359573201 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359542353467816 |grad|_K: 5.160e-09 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 297.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 298.80 - FillingsUpdate: mu: +0.357976346 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.601 -ElecMinimize: Iter: 1 F: -222.359542354483267 |grad|_K: 2.016e-09 alpha: 4.014e-01 linmin: -3.169e-06 t[s]: 300.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 301.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 302.17 - FillingsUpdate: mu: +0.358767988 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.624 -ElecMinimize: Iter: 2 F: -222.359542354746850 |grad|_K: 1.277e-09 alpha: 6.761e-01 linmin: -1.315e-06 t[s]: 303.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.747e-08 - -Computing DFT-D3 correction: -# coordination-number Hf 16.648 16.648 16.648 16.648 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050825 -# Lattice vectors: -R = -[ 8.74136 1.46017e-05 0.000680805 ] -[ 1.46017e-05 8.74136 0.000680802 ] -[ 0.000680775 0.000680773 8.74053 ] -unit cell volume = 667.876 - -# Strain tensor in Cartesian coordinates: -[ 0.0679426 1.78391e-06 8.31748e-05 ] -[ 1.78391e-06 0.0679426 8.31745e-05 ] -[ 8.31712e-05 8.31709e-05 0.067842 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -7.8011e-08 3.34243e-09 -5.5445e-08 ] -[ 3.34243e-09 -7.78973e-08 -5.53579e-08 ] -[ -5.5445e-08 -5.53579e-08 -5.17006e-08 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000244350877 -0.000000235966726 -0.000000262289947 1 -ion Hf 0.000347459101582 4.371018683226609 4.370606777337351 1 -ion Hf 4.371018671527632 0.000347455658551 4.370606797896571 1 -ion Hf 4.370685567020687 4.370685562721551 0.000680517501112 1 -ion C 0.000340108522546 0.000340109565805 4.370266404656395 1 -ion C 0.000007014915717 4.370678195452665 0.000340122623384 1 -ion C 4.370678235244556 0.000007033307455 0.000340110527201 1 -ion C 4.371025923428130 4.371025952099859 4.370947140642005 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000004544901 0.000000001632361 0.000000000968687 1 -force Hf 0.000000003862626 0.000000002639516 0.000000001426635 1 -force Hf 0.000000003661957 0.000000004950466 0.000000000297487 1 -force Hf 0.000000003003861 0.000000004811429 -0.000000000323347 1 -force C 0.000000006685507 0.000000006496822 -0.000000003226512 1 -force C 0.000000004428396 0.000000007607479 -0.000000000226469 1 -force C 0.000000003706315 -0.000000001648354 0.000000001834051 1 -force C 0.000000005858451 0.000000000531139 0.000000007367986 1 - -# Energy components: - A_diel = -0.0000000309094278 - Eewald = -191.7822637495885942 - EH = 25.2187886038344367 - Eloc = -44.7378986603677831 - Enl = -54.3964586018906857 - EvdW = -0.0823224054329827 - Exc = -158.9426314472692638 - Exc_core = 118.9066657781638270 - KE = 83.4567167708445794 -------------------------------------- - Etot = -222.3594037426159389 - TS = 0.0001386121309179 -------------------------------------- - F = -222.3595423547468499 - -LatticeMinimize: Iter: 6 F: -222.359542354746850 |grad|_K: 1.344e-05 alpha: 1.000e+00 linmin: -9.979e-01 t[s]: 310.20 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 -# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.234 -0.234 -0.234 -0.234 -# magnetic-moments C +0.000 +0.000 +0.000 -0.000 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'lattice' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'V_fluidTot' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -1.878213 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.357956 at state 35 ( [ +0.000000 -0.285714 +0.000000 ] spin 1 ) - mu : +0.358768 - LUMO: +0.359327 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.596252 at state 342 ( [ -0.142857 -0.142857 -0.142857 ] spin 1 ) - HOMO-LUMO gap: +0.001372 - Optical gap : +0.019955 at state 7 ( [ +0.000000 +0.142857 +0.000000 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'nbound' ... done -Dumping 'kPts' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Tue Apr 2 13:06:43 2024 (Duration: 0-0:05:14.92) -Done! - -PROFILER: augmentDensityGrid 0.002453 +/- 0.001717 s, 264 calls, 0.647710 s total -PROFILER: augmentDensityGridGrad 0.025851 +/- 0.011044 s, 158 calls, 4.084398 s total -PROFILER: augmentDensitySpherical 0.000371 +/- 0.000160 s, 45144 calls, 16.735371 s total -PROFILER: augmentDensitySphericalGrad 0.000415 +/- 0.000174 s, 33176 calls, 13.780831 s total -PROFILER: augmentOverlap 0.000244 +/- 0.000141 s, 97816 calls, 23.885533 s total -PROFILER: ColumnBundle::randomize 0.000310 +/- 0.000007 s, 171 calls, 0.053018 s total -PROFILER: diagouterI 0.001183 +/- 0.000216 s, 23085 calls, 27.299472 s total -PROFILER: EdensityAndVscloc 0.009074 +/- 0.003702 s, 133 calls, 1.206800 s total -PROFILER: EnlAndGrad 0.000671 +/- 0.000101 s, 49250 calls, 33.025529 s total -PROFILER: ExCorrCommunication 0.000660 +/- 0.001208 s, 933 calls, 0.615409 s total -PROFILER: ExCorrFunctional 0.000061 +/- 0.000106 s, 169 calls, 0.010293 s total -PROFILER: ExCorrTotal 0.003962 +/- 0.002855 s, 169 calls, 0.669629 s total -PROFILER: Idag_DiagV_I 0.002135 +/- 0.000532 s, 15391 calls, 32.856472 s total -PROFILER: initWeights 0.101311 +/- 0.000000 s, 1 calls, 0.101311 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000064 s, 21033 calls, 4.644384 s total -PROFILER: matrix::diagonalize 0.001036 +/- 0.000609 s, 37965 calls, 39.345653 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 343446 calls, 2.983066 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000390 s, 23086 calls, 4.700715 s total -PROFILER: RadialFunctionR::transform 0.004136 +/- 0.007337 s, 113 calls, 0.467328 s total -PROFILER: reduceKmesh 0.000003 +/- 0.000000 s, 1 calls, 0.000003 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.079528 +/- 0.010108 s, 22 calls, 1.749610 s total -PROFILER: WavefunctionDrag 0.625887 +/- 0.081402 s, 7 calls, 4.381211 s total -PROFILER: Y*M 0.000020 +/- 0.000004 s, 227261 calls, 4.547919 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000079 s, 177677 calls, 5.281989 s total - -MEMUSAGE: ColumnBundle 1.497081 GB -MEMUSAGE: complexScalarFieldTilde 0.000954 GB -MEMUSAGE: IndexArrays 0.033477 GB -MEMUSAGE: matrix 0.126654 GB -MEMUSAGE: misc 0.001647 GB -MEMUSAGE: ScalarField 0.013828 GB -MEMUSAGE: ScalarFieldTilde 0.011015 GB -MEMUSAGE: Total 1.573260 GB diff --git a/tests/io/jdftx/example_files/problem1.out b/tests/io/jdftx/example_files/problem1.out deleted file mode 100644 index f0335706e79..00000000000 --- a/tests/io/jdftx/example_files/problem1.out +++ /dev/null @@ -1,494 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 7a8a2210) *************** - -Start date and time: Tue Sep 10 15:38:35 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx with command-line: -o output.out -i inputs.in -Running on hosts (process indices): login08 (0) -Divided in process groups (process indices): 0 (0) -Resource initialization completed at t[s]: 0.00 -Run totals: 1 processes, 128 threads, 0 GPUs - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdftx.$VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 0.000000000000000 5.158952320228000 5.158952320228000 \ - 5.158952320228000 0.000000000000000 5.158952320228000 \ - 5.158952320228000 5.158952320228000 0.000000000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 0 5.15895 5.15895 ] -[ 5.15895 0 5.15895 ] -[ 5.15895 5.15895 0 ] -unit cell volume = 274.609 -G = -[ -0.608959 0.608959 0.608959 ] -[ 0.608959 -0.608959 0.608959 ] -[ 0.608959 0.608959 -0.608959 ] -Minimum fftbox size, Smin = [ 36 36 36 ] -Chosen fftbox size, S = [ 36 36 36 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 0 5.15895 5.15895 ] -[ 5.15895 0 5.15895 ] -[ 5.15895 5.15895 0 ] -unit cell volume = 274.609 -G = -[ -0.608959 0.608959 0.608959 ] -[ 0.608959 -0.608959 0.608959 ] -[ 0.608959 0.608959 -0.608959 ] -Minimum fftbox size, Smin = [ 32 32 32 ] -Chosen fftbox size, S = [ 32 32 32 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/si_pbe_v1.uspp': - Title: Si. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -4.599342. 4 valence electrons in orbitals: - |300> occupation: 2 eigenvalue: -0.397366 - |310> occupation: 2 eigenvalue: -0.149981 - lMax: 2 lLocal: 3 QijEcut: 5 - 6 projectors sampled on a log grid with 627 points: - l: 0 eig: -0.397364 rCut: 1.6 - l: 0 eig: 1.000000 rCut: 1.6 - l: 1 eig: -0.149982 rCut: 1.6 - l: 1 eig: 1.000000 rCut: 1.6 - l: 2 eig: -0.100000 rCut: 1.7 - l: 2 eig: 0.100000 rCut: 1.7 - Partial core density with radius 1.45 - Transforming core density to a uniform radial grid of dG=0.02 with 1823 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1823 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1823 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.70 bohrs. - -Initialized 1 species with 2 total atoms. - -Folded 1 k-points by 1x1x1 to 1 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 8.000000 nBands: 8 nStates: 2 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 1211.000 , ideal nbasis = 1173.150 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 1 0 0 ] -[ 0 1 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 0 5.15895 5.15895 ] -[ 5.15895 0 5.15895 ] -[ 5.15895 5.15895 0 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.343107 bohr. -Real space sum over 1331 unit cells with max indices [ 5 5 5 ] -Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] - -Computing DFT-D3 correction: -# coordination-number Si 3.934 3.934 -# diagonal-C6 Si 150.98 150.98 -EvdW_6 = -0.004812 -EvdW_8 = -0.005928 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Si pseudo-atom occupations: s ( 2 ) p ( 2 ) - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.05457 Tot: +0.00000 ] -LCAOMinimize: Iter: 0 F: -7.2060510211628657 |grad|_K: 1.886e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.09119 Tot: -0.00000 ] -LCAOMinimize: Iter: 1 F: -7.2063685916832334 |grad|_K: 5.834e-04 alpha: 1.124e+00 linmin: 3.817e-02 cgtest: -2.788e-01 t[s]: 6.44 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.10044 Tot: -0.00000 ] -LCAOMinimize: Iter: 2 F: -7.2063783123606422 |grad|_K: 4.380e-04 alpha: 4.429e-01 linmin: -3.831e-04 cgtest: 3.223e-01 t[s]: 7.76 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.11391 Tot: -0.00000 ] -LCAOMinimize: Iter: 3 F: -7.2063896542225114 |grad|_K: 3.934e-04 alpha: 7.264e-01 linmin: -1.849e-03 cgtest: -6.260e-02 t[s]: 9.08 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.13174 Tot: +0.00000 ] -LCAOMinimize: Iter: 4 F: -7.2063983436458487 |grad|_K: 2.576e-04 alpha: 6.875e-01 linmin: -1.255e-03 cgtest: -1.394e-02 t[s]: 10.38 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.14539 Tot: -0.00000 ] -LCAOMinimize: Iter: 5 F: -7.2064026255138733 |grad|_K: 2.928e-04 alpha: 7.926e-01 linmin: 2.751e-05 cgtest: -1.985e-03 t[s]: 11.67 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.377785e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.16979 Tot: -0.00000 ] -LCAOMinimize: Iter: 6 F: -7.2064145465652478 |grad|_K: 4.104e-04 alpha: -4.785e+00 linmin: -2.744e-01 cgtest: 8.230e-01 t[s]: 12.87 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.21360 Tot: -0.00000 ] -LCAOMinimize: Iter: 7 F: -7.2064582445430823 |grad|_K: 5.688e-04 alpha: -6.242e+00 linmin: -4.125e-01 cgtest: 5.302e-01 t[s]: 14.12 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.32915 Tot: -0.00000 ] -LCAOMinimize: Iter: 8 F: -7.2066004047815957 |grad|_K: 1.034e-03 alpha: -1.592e+00 linmin: -6.341e-01 cgtest: 7.738e-01 t[s]: 15.27 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.68434 Tot: -0.00000 ] -LCAOMinimize: Iter: 9 F: -7.2073500232162235 |grad|_K: 1.846e-03 alpha: -1.050e+00 linmin: -8.010e-01 cgtest: 8.417e-01 t[s]: 16.42 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.43536 Tot: -0.00000 ] -LCAOMinimize: Iter: 10 F: -7.2103485096127606 |grad|_K: 3.208e-03 alpha: -1.366e+00 linmin: -7.654e-01 cgtest: 1.041e+00 t[s]: 17.65 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] -LCAOMinimize: Iter: 11 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 2.201e+00 linmin: 4.136e-01 cgtest: -9.295e-01 t[s]: 19.36 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] -LCAOMinimize: Iter: 12 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 0.000e+00 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.24853 Tot: -0.00000 ] -LCAOMinimize: Iter: 13 F: -7.2180555951093464 |grad|_K: 7.587e-04 alpha: 7.950e-01 linmin: -7.516e-03 cgtest: 2.479e-02 t[s]: 21.58 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.19886 Tot: -0.00000 ] -LCAOMinimize: Iter: 14 F: -7.2180998548815367 |grad|_K: 3.652e-04 alpha: 9.374e-01 linmin: 1.156e-02 cgtest: -1.118e-01 t[s]: 22.91 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.17324 Tot: -0.00000 ] -LCAOMinimize: Iter: 15 F: -7.2181096351240921 |grad|_K: 1.386e-04 alpha: 9.246e-01 linmin: 5.775e-03 cgtest: 8.217e-02 t[s]: 24.24 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16897 Tot: -0.00000 ] -LCAOMinimize: Iter: 16 F: -7.2181109823561300 |grad|_K: 3.571e-05 alpha: 8.698e-01 linmin: 7.178e-04 cgtest: -2.935e-03 t[s]: 25.54 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16861 Tot: +0.00000 ] -LCAOMinimize: Iter: 17 F: -7.2181110936109594 |grad|_K: 1.897e-05 alpha: 1.078e+00 linmin: -1.383e-04 cgtest: 1.314e-03 t[s]: 27.09 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: -0.00000 ] -LCAOMinimize: Iter: 18 F: -7.2181111110007334 |grad|_K: 7.173e-06 alpha: 5.964e-01 linmin: 2.592e-05 cgtest: -7.444e-04 t[s]: 28.44 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 29.13 - - -Computing DFT-D3 correction: -# coordination-number Si 3.934 3.934 -# diagonal-C6 Si 150.98 150.98 -EvdW_6 = -0.004812 -EvdW_8 = -0.005928 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -7.218111111000731 |grad|_K: 1.596e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 2.67018 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -7.314930529295577 |grad|_K: 6.688e-04 alpha: 1.962e+00 linmin: 2.023e-04 t[s]: 34.27 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.90161 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.44 -ElecMinimize: Iter: 2 F: -7.331147917432828 |grad|_K: 3.300e-04 alpha: 1.855e+00 linmin: 1.947e-03 t[s]: 37.38 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.54288 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.08 -ElecMinimize: Iter: 3 F: -7.333840528387865 |grad|_K: 2.269e-04 alpha: 1.372e+00 linmin: -4.908e-04 t[s]: 40.44 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.45008 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.614 -ElecMinimize: Iter: 4 F: -7.334334462613685 |grad|_K: 1.187e-04 alpha: 4.912e-01 linmin: 1.945e-04 t[s]: 43.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.473606e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.29274 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.626 -ElecMinimize: Iter: 5 F: -7.334725950453189 |grad|_K: 7.518e-05 alpha: 1.434e+00 linmin: 4.243e-03 t[s]: 47.13 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.18116 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.587 -ElecMinimize: Iter: 6 F: -7.334891992565254 |grad|_K: 4.689e-05 alpha: 1.550e+00 linmin: 1.492e-03 t[s]: 49.99 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.11646 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.631 -ElecMinimize: Iter: 7 F: -7.334953056442439 |grad|_K: 3.191e-05 alpha: 1.460e+00 linmin: 4.656e-04 t[s]: 52.81 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.08269 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.562 -ElecMinimize: Iter: 8 F: -7.334974776451476 |grad|_K: 2.114e-05 alpha: 1.101e+00 linmin: 2.640e-05 t[s]: 55.73 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.04059 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.675 -ElecMinimize: Iter: 9 F: -7.334991374910615 |grad|_K: 1.637e-05 alpha: 1.911e+00 linmin: 7.299e-05 t[s]: 58.55 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.00078 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.672 -ElecMinimize: Iter: 10 F: -7.335002392399978 |grad|_K: 1.488e-05 alpha: 2.118e+00 linmin: -6.714e-05 t[s]: 61.53 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.97456 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.567 -ElecMinimize: Iter: 11 F: -7.335007851821042 |grad|_K: 1.114e-05 alpha: 1.260e+00 linmin: -1.102e-04 t[s]: 64.50 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.95317 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.498 -ElecMinimize: Iter: 12 F: -7.335011052651584 |grad|_K: 8.698e-06 alpha: 1.326e+00 linmin: 1.850e-04 t[s]: 67.43 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.92482 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 13 F: -7.335014280075201 |grad|_K: 6.494e-06 alpha: 2.201e+00 linmin: -1.274e-04 t[s]: 70.40 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.91250 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.587 -ElecMinimize: Iter: 14 F: -7.335015485779708 |grad|_K: 4.500e-06 alpha: 1.468e+00 linmin: 8.020e-07 t[s]: 73.34 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90641 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.5 -ElecMinimize: Iter: 15 F: -7.335015968271279 |grad|_K: 3.228e-06 alpha: 1.225e+00 linmin: 1.150e-05 t[s]: 76.25 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.605 -ElecMinimize: Iter: 16 F: -7.335016345232528 |grad|_K: 2.207e-06 alpha: 1.862e+00 linmin: 2.772e-05 t[s]: 79.06 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89542 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.589 -ElecMinimize: Iter: 17 F: -7.335016526873755 |grad|_K: 1.803e-06 alpha: 1.919e+00 linmin: -7.733e-06 t[s]: 81.86 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89179 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.533 -ElecMinimize: Iter: 18 F: -7.335016626186356 |grad|_K: 1.500e-06 alpha: 1.571e+00 linmin: 6.628e-06 t[s]: 84.70 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.88872 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.496 -ElecMinimize: Iter: 19 F: -7.335016688854340 |grad|_K: 1.199e-06 alpha: 1.434e+00 linmin: 9.772e-06 t[s]: 87.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.202e-08 - -Computing DFT-D3 correction: -# coordination-number Si 3.934 3.934 -# diagonal-C6 Si 150.98 150.98 -EvdW_6 = -0.004812 -EvdW_8 = -0.005928 - -# Ionic positions in lattice coordinates: -ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 - -# Forces in Lattice coordinates: -force Si 0.000859464135717 0.000906836380059 0.000113864995595 1 -force Si 0.000830571877313 0.000889653496390 0.000137291291108 1 - -# Energy components: - Eewald = -8.3533209221888320 - EH = 0.8497405622654524 - Eloc = -2.5486010688198264 - Enl = 1.5155504684220684 - EvdW = -0.0107407148695581 - Exc = -4.4496334693684680 - Exc_core = 1.6535529268824802 - KE = 4.0084355288223428 -------------------------------------- - Etot = -7.3350166888543402 - -IonicMinimize: Iter: 0 F: -7.335016688854340 |grad|_K: 2.203e-06 t[s]: 90.85 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state Si +0.123 +0.124 -# magnetic-moments Si +0.719 -0.719 - - -Dumping 'jdftx.fillings' ... done -Dumping 'jdftx.wfns' ... done -Dumping 'jdftx.force' ... done -Dumping 'jdftx.n_up' ... done -Dumping 'jdftx.n_dn' ... done -Dumping 'jdftx.tau_up' ... done -Dumping 'jdftx.tau_dn' ... done -Dumping 'jdftx.d_tot' ... done -Dumping 'jdftx.eigenvals' ... done -Dumping 'jdftx.bandProjections' ... done -Dumping 'jdftx.eigStats' ... - eMin: -0.185024 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.255923 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - mu : +0.300000 - LUMO: +0.342779 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - eMax: +0.378059 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO-LUMO gap: +0.086855 - Optical gap : +0.086855 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'jdftx.Ecomponents' ... done -Dumping 'jdftx.dosUp' ... done. -Dumping 'jdftx.dosDn' ... done. -End date and time: Tue Sep 10 15:40:07 2024 (Duration: 0-0:01:32.16) -Done! - -PROFILER: augmentDensityGrid 0.046817 +/- 0.003013 s, 77 calls, 3.604899 s total -PROFILER: augmentDensityGridGrad 0.076243 +/- 0.004921 s, 41 calls, 3.125951 s total -PROFILER: augmentDensitySpherical 0.016015 +/- 0.002035 s, 154 calls, 2.466383 s total -PROFILER: augmentDensitySphericalGrad 0.015932 +/- 0.001731 s, 86 calls, 1.370161 s total -PROFILER: augmentOverlap 0.164984 +/- 0.012642 s, 170 calls, 28.047304 s total -PROFILER: changeGrid 0.007767 +/- 0.004484 s, 328 calls, 2.547427 s total -PROFILER: ColumnBundle::randomize 0.000509 +/- 0.000009 s, 2 calls, 0.001019 s total -PROFILER: diagouterI 0.020217 +/- 0.002034 s, 160 calls, 3.234774 s total -PROFILER: EdensityAndVscloc 0.138048 +/- 0.011541 s, 78 calls, 10.767748 s total -PROFILER: EnlAndGrad 0.029847 +/- 0.002862 s, 88 calls, 2.626502 s total -PROFILER: ExCorrCommunication 0.000012 +/- 0.000021 s, 481 calls, 0.005727 s total -PROFILER: ExCorrFunctional 0.015656 +/- 0.001518 s, 82 calls, 1.283785 s total -PROFILER: ExCorrTotal 0.132803 +/- 0.063744 s, 82 calls, 10.889862 s total -PROFILER: Idag_DiagV_I 0.030484 +/- 0.032125 s, 84 calls, 2.560683 s total -PROFILER: inv(matrix) 0.000077 +/- 0.000013 s, 78 calls, 0.006044 s total -PROFILER: matrix::diagonalize 0.000138 +/- 0.000033 s, 230 calls, 0.031804 s total -PROFILER: matrix::set 0.000002 +/- 0.000001 s, 388 calls, 0.000946 s total -PROFILER: orthoMatrix(matrix) 0.000055 +/- 0.000020 s, 84 calls, 0.004620 s total -PROFILER: RadialFunctionR::transform 0.007665 +/- 0.000830 s, 49 calls, 0.375605 s total -PROFILER: reduceKmesh 0.000021 +/- 0.000000 s, 1 calls, 0.000021 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.323459 +/- 0.036199 s, 3 calls, 0.970378 s total -PROFILER: WavefunctionDrag 0.592985 +/- 0.000000 s, 1 calls, 0.592985 s total -PROFILER: Y*M 0.007572 +/- 0.003530 s, 649 calls, 4.914124 s total -PROFILER: Y1^Y2 0.007448 +/- 0.000837 s, 400 calls, 2.979198 s total - -MEMUSAGE: ColumnBundle 0.001949 GB -MEMUSAGE: complexScalarFieldTilde 0.004395 GB -MEMUSAGE: IndexArrays 0.000036 GB -MEMUSAGE: matrix 0.003362 GB -MEMUSAGE: misc 0.001588 GB -MEMUSAGE: ScalarField 0.034726 GB -MEMUSAGE: ScalarFieldTilde 0.003302 GB -MEMUSAGE: Total 0.038080 GB diff --git a/tests/io/jdftx/example_files/str_dict_jif b/tests/io/jdftx/example_files/str_dict_jif deleted file mode 100644 index 30f1ded91a0..00000000000 --- a/tests/io/jdftx/example_files/str_dict_jif +++ /dev/null @@ -1 +0,0 @@ -{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'freq': 'End', 'var': 'Dtot'}, {'freq': 'End', 'var': 'BoundCharge'}, {'freq': 'End', 'var': 'State'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}, {'freq': 'End', 'var': 'VfluidTot'}, {'freq': 'End', 'var': 'ElecDensity'}, {'freq': 'End', 'var': 'KEdensity'}, {'freq': 'End', 'var': 'EigStats'}, {'freq': 'End', 'var': 'BandEigs'}, {'freq': 'End', 'var': 'DOS'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}]} diff --git a/tests/io/jdftx/example_files/str_jif b/tests/io/jdftx/example_files/str_jif deleted file mode 100644 index 57c3c67c404..00000000000 --- a/tests/io/jdftx/example_files/str_jif +++ /dev/null @@ -1,53 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian -lattice \ - 18.897261000000 0.000000000000 0.000000000000 \ - 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -kpoint-folding 1 1 1 - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes - -coulomb-interaction {'truncationType': 'Periodic'} - -initial-state $VAR - -electronic-minimize \ - energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents diff --git a/tests/io/jdftx/example_files/str_jif2 b/tests/io/jdftx/example_files/str_jif2 deleted file mode 100644 index 57c3c67c404..00000000000 --- a/tests/io/jdftx/example_files/str_jif2 +++ /dev/null @@ -1,53 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian -lattice \ - 18.897261000000 0.000000000000 0.000000000000 \ - 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -kpoint-folding 1 1 1 - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes - -coulomb-interaction {'truncationType': 'Periodic'} - -initial-state $VAR - -electronic-minimize \ - energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents From 1db9afc7b54570955fdf38f4cd71bc9ff7a9c878 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 31 Oct 2024 15:24:21 -0600 Subject: [PATCH 4/4] removing commented out code, clarifying language --- src/pymatgen/io/jdftx/__init__.py | 17 ++++++++++------- src/pymatgen/io/jdftx/jdftxoutfile.py | 7 ++----- tests/io/jdftx/test_generic_tags.py | 3 --- 3 files changed, 12 insertions(+), 15 deletions(-) diff --git a/src/pymatgen/io/jdftx/__init__.py b/src/pymatgen/io/jdftx/__init__.py index 74e7539234b..5cda5b9cf35 100644 --- a/src/pymatgen/io/jdftx/__init__.py +++ b/src/pymatgen/io/jdftx/__init__.py @@ -4,13 +4,16 @@ This includes: -- JDFTXInfile: - - Initializable from pre-existing JDFTx in files or dictionaries - - Modifiable (acts as dictionary) - - Writes new in files +- JDFTXInfile in jdfxinfile.py: + - Mutable, sub-classes dictionary + - Initializable from pre-existing JDFTx "in" files or dictionaries + - Writes new "in" files - Extracts Structure objects -- JDFTXOutfile: - - Parses JDFTx out file + - Depends on: + - jdftxinfile_master_format.py which contains information on allowed keys + - jdftxinfile_ref_options.py which contains lists of valid options +- JDFTXOutfile in jdftxoutfile.py: + - Parses JDFTx "out" file - Contains all typically relevant output variables from a JDFTx geometric optimization or single-point calculation. - Contains hierarchy of class objects (each contained by the former) for storing data at the following call frequencies. @@ -27,7 +30,7 @@ - JElSteps: Per geometric optimization update (same frequency as parent) - List of JElStep as well as convergence data relevant to electronic optimization. - JElStep: Per SCF update - - Contains all electronic data logged in out file at SCF update frequency. + - Contains all electronic data logged in out file at SCF update frequency. This folder is currently missing: diff --git a/src/pymatgen/io/jdftx/jdftxoutfile.py b/src/pymatgen/io/jdftx/jdftxoutfile.py index fcf826ab68c..cdfaf2db985 100644 --- a/src/pymatgen/io/jdftx/jdftxoutfile.py +++ b/src/pymatgen/io/jdftx/jdftxoutfile.py @@ -347,9 +347,7 @@ def from_file(cls, file_path: str | Path) -> JDFTXOutfile: """ texts = read_outfile_slices(file_path) slices = [JDFTXOutfileSlice.from_out_slice(text) for text in texts] - instance = cls() - instance.slices = slices - return instance + return cls(slices=slices) ########################################################################### # Properties inherited from most recent JDFTXOutfileSlice @@ -358,7 +356,7 @@ def from_file(cls, file_path: str | Path) -> JDFTXOutfile: @property def prefix(self) -> str: """ - Return prefix from most recent JOutStructure. + The prefix of the most recent JDFTx call. Return prefix from most recent JOutStructure. """ @@ -369,7 +367,6 @@ def prefix(self) -> str: @property def jstrucs(self) -> JOutStructures: """ - Return jstrucs from most recent JOutStructure. Return jstrucs from most recent JOutStructure. """ diff --git a/tests/io/jdftx/test_generic_tags.py b/tests/io/jdftx/test_generic_tags.py index 541359549f2..ed9bcc6d2ab 100644 --- a/tests/io/jdftx/test_generic_tags.py +++ b/tests/io/jdftx/test_generic_tags.py @@ -289,9 +289,6 @@ def test_tagcontainer(): tagcontainer.get_list_representation("barbie", value) -# def test_multiformattagcontainer(): - - def test_dumptagcontainer(): dtc = get_dump_tag_container() with pytest.raises(