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znqMHSWS3B=384<52H`D)V+aEXNrcxCjvy3ZZ7RaA=w3z0Mt3qo62V5$5IPWcAoL?# zMdc*x{Z0f?M4s5F4rpj$9nx$s7+Lkc^uh|@`. ### `velph phelel init` +This subcommand generates the `phelel_disp.yaml` file, which contains +information about the supercell structure and displacements. It is recommended +to generate `phelel_disp.yaml` after performing the NAC calculation (see +{ref}`velph_nac_subcommand`). At this stage, the dielectric constant and Born +effective charges are written to `phelel_disp.yaml`, and these values are +ultimately stored in `phelel_params.hdf5` through the `phelel_disp.yaml` file. + +```bash +% velph phelel init +Found "nac" directory. Read NAC params. +"phelel/phelel_disp.yaml" was generated. +VASP input files will be generated by "velph phelel generate". +``` + ### `velph phelel generate` +```bash +% velph phelel generate +VASP input files were generated in "phelel/disp-000". +VASP input files were generated in "phelel/disp-001". +VASP input files were generated in "phelel/disp-002". +VASP input files were generated in "phelel/disp-003". +VASP input files were generated in "phelel/disp-004". +``` + ### `velph phelel differentiate` ### `velph phelel phonopy` @@ -83,9 +106,9 @@ carried out by the `phelel` command in the {ref}`workflow `. ## `velph relax` It is recommended to create a project directory secific for relaxation -calculation, e.g., by +calculation, e.g., as -``` +```bash % ls POSCAR-unitcell POTCAR velph-tmpl.toml % velph init --template-toml velph-tmpl.toml POSCAR-unitcell relax @@ -96,15 +119,16 @@ POTCAR velph.toml % velph relax generate ... ``` - ### `velph relax generate` -This subcommand prepares VASP input files and a job script for crystal structure -relaxation. Multiple relaxation calculations can be performed. In such cases, -the `CONTCAR` from the previous calculation is used as the `POSCAR` for the next -calculation to generate a new set of VASP input files. +This subcommand generates VASP input files and a job script for crystal +structure relaxation. Initially, these files are created in the `iter1` +directory. The process supports multiple relaxation steps, where the `CONTCAR` +file from the previous iteration is used as the `POSCAR` for the next step once +the preceding VASP calculation is complete. Each subsequent set of input files +is generated in directories named `iter2`, `iter3`, and so on. -``` +```bash % ls POTCAR velph.toml % velph relax generate @@ -121,14 +145,26 @@ VASP input files were made in "relax/iter2". ... ``` +(velph_nac_subcommand)= ## `velph nac` This subcommand is used to calculate dielectric constant and Born effective charges that are used for non-analytical term correction of phonon calculation -and treatment of long range term of electron phonon interaction. +and treatment of long range term of electron-phonon interaction calculation. ### `velph nac generate` +After the VASP calculation is complete, the dielectric constant and Born +effective charges are extracted from the `vasprun.xml` file during the execution +of `velph phelel init`, `velph phono3py init`, or `velph phonopy init`. The +extracted values are then written to `phelel_disp.yaml`, `phono3py_disp.yaml`, +or `phonopy_disp.yaml`, respectively. + +```bash +% velph nac generate +VASP input files were made in "nac". +``` + ## `velph el_bands` ### `velph el_bands generate` diff --git a/_static/pygments.css b/_static/pygments.css index 012e6a0..d7dd577 100644 --- a/_static/pygments.css +++ b/_static/pygments.css @@ -6,11 +6,11 @@ html[data-theme="light"] .highlight span.linenos.special { color: #000000; backg html[data-theme="light"] .highlight .hll { background-color: #fae4c2 } html[data-theme="light"] .highlight { background: #fefefe; color: #080808 } html[data-theme="light"] .highlight .c { color: #515151 } /* Comment */ -html[data-theme="light"] .highlight .err { color: #a12236 } /* Error */ -html[data-theme="light"] .highlight .k { color: #6730c5 } /* Keyword */ -html[data-theme="light"] .highlight .l { color: #7f4707 } /* Literal */ +html[data-theme="light"] .highlight .err { color: #A12236 } /* Error 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b/changelog.html @@ -30,7 +30,7 @@ - + diff --git a/genindex.html b/genindex.html index 0576abd..96cd5e2 100644 --- a/genindex.html +++ b/genindex.html @@ -29,7 +29,7 @@ - + diff --git a/index.html b/index.html index d8843ae..4bd9210 100644 --- a/index.html +++ b/index.html @@ -30,7 +30,7 @@ - + diff --git a/install.html b/install.html index 06d16da..83b7447 100644 --- a/install.html +++ b/install.html @@ -30,7 +30,7 @@ - + @@ -317,7 +317,7 @@

Requirementreference_finufft

  • click

  • tomli

  • tomli-w

    • diff --git a/objects.inv b/objects.inv index faa0de5baa534cb8ffe98c64cb0cbd0cc978165a..4cddb3a7c40d68b86956297557eb36671ddb8a6c 100644 GIT binary patch delta 400 zcmV;B0dM~91OEe%d4J1pgD?<9_k4vVx}{RL*>+W_ks@``C31`dsD7Z}G|AuB*kc$! z+GZ7eXU-k_n!pCCdM)z$|4KplsH3odNSY^V@%laqpxTTnAM*u&)J zG)zlLRfp%q6_0w2fCg}j;caY=*U7NdZQJNSCpg^ApjCX3nbR{HV$f@z`SA4v?RoXh z#Wa-892Gq0q;-$Jf#0Z{?BtAu0wzHMa#W+qu|>tqvPM8-xV4~$m&vu9T98lxulaI> zbIiFDDq$6T>St;XDz^xDa~R4 delta 382 zcmV-^0fGMi1MUNmd4IcZ!!Qg*cYlQdcXffTSvwVIfB+pj8j8$VM)fcvxk>)MvL23J zZ8O;-c`m6-*o0y+0+SEYT?t}hwgTqZzDbkB5z-K~J(8V0{;qnJOLh}u5 zrnNgK3CG#cHlr(mE9SH5T#!BylRo6hNld!L)@aPE=LqOD7zwPQPHyR30)>RvQp?fb zLzPNVGS-R0PIslg?b5h5HMwGAPbZ<(gF3F(sn~a~u^F04Y?ii>@wvN}?h|(_GO539 zZ7;ui-shfY`nl_Exv6pw7kU0VF?orX7-DXBpP@pYkon+N=P@IT|4$_RHc+BqerbL;ICY_R@1K#N;bB(I5B01J=x~C*zW@LL diff --git a/phelel-command.html b/phelel-command.html index e38c9fb..f098935 100644 --- a/phelel-command.html +++ b/phelel-command.html @@ -30,7 +30,7 @@ - + @@ -320,18 +320,18 @@

    Contents

    command in     phonopy for phonon calculations.

    The following example demonstrates operations using the phelel command:

    -
    % phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm
+
    % phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm
 
 # After running VASP calculations in directories corresponding to displacements:
 
-% phelel --cd disp-000 disp-001 disp-002 disp-003 disp-004
+% phelel --cd disp-000 disp-001 disp-002 disp-003 disp-004
 
    
 
    
 
    
 
    Generation of displacements in supercell#
    
 
    Supercells with displacements can be generated by combining the following
 command options. For example:
    
-
    % phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm
+
    % phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm
 
    
 
    
 
    Here, POSCAR-unitcell is the unit cell structure in VASP POSCAR format. After
@@ -353,17 +353,17 @@ 
    --dim
-
    % phelel --dim 2 2 2 [OPTIONS]
+
    % phelel --dim 2 2 2 [OPTIONS]
 
    
 
    
-
    % phelel --dim 0 1 1 1 0 1 1 1 0 [OPTIONS]
+
    % phelel --dim 0 1 1 1 0 1 1 1 0 [OPTIONS]
 
    
 
    
 
    
 
    
 
    -c, --cell#
    
 
    Unit cell structure is specified.
    
-
    % phelel -c POSCAR-unitcell [OPTIONS]
+
    % phelel -c POSCAR-unitcell [OPTIONS]
 
    
 
    
 
    
@@ -373,7 +373,7 @@ 
    --pm
-
    % phelel --pm [OPTIONS]
+
    % phelel --pm [OPTIONS]
 
    
 
    
 
@@ -384,7 +384,7 @@ 
    Calculation of derivatives of potentials
    % phelel --cd disp-000 disp-001 disp-002 disp-003 disp-004
+
    % phelel --cd disp-000 disp-001 disp-002 disp-003 disp-004
 
    
 
    
 
    Here disp-000, disp-001, …, indicate the directories in which VASP
diff --git a/search.html b/search.html
index 1785fa5..5be8de9 100644
--- a/search.html
+++ b/search.html
@@ -28,7 +28,7 @@
   
 
 
-    
+    
     
   
   
diff --git a/searchindex.js b/searchindex.js
index 33f2b5e..60b597a 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"alltitles": {"--amplitude": [[6, "amplitude"]], "--cd, --create-derivatives": [[3, "cd-create-derivatives"]], "--cell-for-nac": [[6, "cell-for-nac"]], "--cell-for-relax": [[6, "cell-for-relax"]], "--dim": [[3, "dim"]], "--kspacing and --kspacing-dense": [[6, "kspacing-and-kspacing-dense"]], "--magmom": [[6, "magmom"]], "--max-num-atoms": [[6, "max-num-atoms"]], "--no-find-primitive": [[6, "no-find-primitive"]], "--phonopy-max-num-atoms and --phono3py-max-num-atoms": [[6, "phonopy-max-num-atoms-and-phono3py-max-num-atoms"]], "--pm": [[3, "pm"]], "--primitive-cell-choice": [[6, "primitive-cell-choice"]], "--symmetrize": [[6, "symmetrize"]], "--template-toml": [[6, "template-toml"]], "--tolerance": [[6, "tolerance"]], "--use-grg": [[6, "use-grg"]], "-c, --cell": [[3, "c-cell"]], "-d": [[3, "d"]], "Additional steps (Optional)": [[9, "additional-steps-optional"]], "Calculation of derivatives of potentials": [[3, "calculation-of-derivatives-of-potentials"]], "Change Log": [[0, null]], "Contributors": [[1, "contributors"]], "Dec-31-2024: Version 0.7.0": [[0, "dec-31-2024-version-0-7-0"]], "Dec-9-2024: Version 0.6.6": [[0, "dec-9-2024-version-0-6-6"]], "Default INCAR settings": [[7, "default-incar-settings"]], "Generation of displacements in supercell": [[3, "generation-of-displacements-in-supercell"]], "Installation": [[2, null]], "Installation from source code": [[2, "installation-from-source-code"]], "Jan-5-2025: Version 0.8.0": [[0, "jan-5-2025-version-0-8-0"]], "License": [[1, "license"]], "Minimal calculation steps": [[9, "minimal-calculation-steps"]], "NiTiSn": [[5, "nitisn"]], "Phelel": [[1, null]], "Requirement": [[2, "requirement"]], "Scheduler settings": [[7, "scheduler-settings"]], "Settings in sections of velph.toml": [[7, "settings-in-sections-of-velph-toml"]], "Shell completion of velph command": [[2, "shell-completion-of-velph-command"]], "Workflow of el-ph calculation": [[9, null]], "phelel and velph commands": [[2, "phelel-and-velph-commands"]], "phelel command": [[3, null]], "velph command": [[4, null]], "velph el_bands": [[8, "velph-el-bands"]], "velph el_bands generate": [[8, "velph-el-bands-generate"]], "velph el_bands plot": [[8, "velph-el-bands-plot"]], "velph example": [[5, null]], "velph hints": [[4, "velph-hints"]], "velph init": [[6, null]], "velph init options": [[6, "velph-init-options"]], "velph init template": [[7, null]], "velph nac": [[8, "velph-nac"]], "velph nac generate": [[8, "velph-nac-generate"]], "velph ph_bands": [[8, "velph-ph-bands"]], "velph ph_bands generate": [[8, "velph-ph-bands-generate"]], "velph ph_bands plot": [[8, "velph-ph-bands-plot"]], "velph phelel": [[8, "velph-phelel"]], "velph phelel differentiate": [[8, "velph-phelel-differentiate"]], "velph phelel generate": [[8, "velph-phelel-generate"]], "velph phelel init": [[8, "velph-phelel-init"]], "velph phelel phonopy": [[8, "velph-phelel-phonopy"]], "velph phono3py": [[8, "velph-phono3py"]], "velph phono3py generate": [[8, "velph-phono3py-generate"]], "velph phono3py init": [[8, "velph-phono3py-init"]], "velph phonopy": [[8, "velph-phonopy"]], "velph phonopy generate": [[8, "velph-phonopy-generate"]], "velph phonopy init": [[8, "velph-phonopy-init"]], "velph relax": [[8, "velph-relax"]], "velph relax generate": [[8, "velph-relax-generate"]], "velph subcommands": [[4, "velph-subcommands"], [8, null]], "velph transport": [[8, "velph-transport"]], "velph transport generate": [[8, "velph-transport-generate"]], "velph transport plot": [[8, "velph-transport-plot"]]}, "docnames": ["changelog", "index", "install", "phelel-command", "velph-command", "velph-example", "velph-init", "velph-init-template", "velph-subcommands", "workflow"], "envversion": {"sphinx": 64, "sphinx.domains.c": 3, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 9, "sphinx.domains.index": 1, "sphinx.domains.javascript": 3, "sphinx.domains.math": 2, "sphinx.domains.python": 4, 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"version": 5, "vienna": [5, 7], "w": 2, "wa": [5, 8], "wai": 6, "well": 9, "were": [3, 5, 8], "when": 5, "where": [6, 7, 8], "which": [2, 3, 7, 8], "whose": 5, "without": [6, 7], "workflow": [3, 4, 8], "write": [2, 4], "written": [5, 6, 7, 8], "wtime": 7, "xml": 8, "yaml": [3, 5, 8], "zsh": 2, "zsh_sourc": 2, "zshrc": 2}, "titles": ["Change Log", "Phelel", "Installation", "phelel command", "velph command", "velph example", "velph init", "velph init template", "velph subcommands", "Workflow of el-ph calculation"], "titleterms": {"0": 0, "2024": 0, "2025": 0, "31": 0, "5": 0, "6": 0, "7": 0, "8": 0, "9": 0, "addit": 9, "amplitud": 6, "atom": 6, "c": 3, "calcul": [3, 9], "cd": 3, "cell": [3, 6], "chang": 0, "choic": 6, "code": 2, "command": [2, 3, 4], "complet": 2, "contributor": 1, "creat": 3, "d": 3, "dec": 0, "default": 7, "dens": 6, "deriv": 3, "differenti": 8, "dim": 3, "displac": 3, "el": 9, "el_band": 8, "exampl": 5, "find": 6, "from": 2, "gener": [3, 8], "grg": 6, "hint": 4, "incar": 7, "init": [6, 7, 8], "instal": 2, "jan": 0, "kspace": 6, "licens": 1, "log": 0, "magmom": 6, "max": 6, "minim": 9, "nac": [6, 8], "nitisn": 5, "num": 6, "option": [6, 9], "ph": 9, "ph_band": 8, "phelel": [1, 2, 3, 8], "phono3pi": [6, 8], "phonopi": [6, 8], "plot": 8, "pm": 3, "potenti": 3, "primit": 6, "relax": [6, 8], "requir": 2, "schedul": 7, "section": 7, "set": 7, "shell": 2, "sourc": 2, "step": 9, "subcommand": [4, 8], "supercel": 3, "symmetr": 6, "templat": [6, 7], "toler": 6, "toml": [6, 7], "transport": 8, "us": 6, "velph": [2, 4, 5, 6, 7, 8], "version": 0, "workflow": 9}})
\ No newline at end of file
diff --git a/velph-command.html b/velph-command.html
index 470aaa8..93e2de9 100644
--- a/velph-command.html
+++ b/velph-command.html
@@ -30,7 +30,7 @@
   
 
 
-    
+    
     
   
   
@@ -324,34 +324,34 @@ 
    velphphelel_params.hdf5 file. Most of the
 velph subcommands are explained in velph subcommands.
    
 
    A list of supported subcommands is displayed by typing:
    
-
    % velph
-Usage: velph [OPTIONS] COMMAND [ARGS]...
-
-  Command-line utility to help VASP el-ph calculation.
-
-Options:
-  -h, --help  Show this message and exit.
-
-Commands:
-  el_bands    Choose electronic band structure options.
-  generate    Write POSCAR-unitcell and POSCAR-primitive.
-  hints       Show velph command hints.
-  init        Initialize an electron phonon calculation project.
-  nac         Choose nac options.
-  ph_bands    Choose phonon band structure options.
-  phelel      Choose supercell options.
-  phono3py    Choose phono3py options.
-  phonopy     Choose phonopy options.
-  relax       Choose relax options.
-  selfenergy  Choose selfenergy options.
-  transport   Choose transport options.
+
    % velph
+Usage: velph [OPTIONS] COMMAND [ARGS]...
+
+  Command-line utility to help VASP el-ph calculation.
+
+Options:
+  -h, --help  Show this message and exit.
+
+Commands:
+  el_bands    Choose electronic band structure options.
+  generate    Write POSCAR-unitcell and POSCAR-primitive.
+  hints       Show velph command hints.
+  init        Initialize an electron phonon calculation project.
+  nac         Choose nac options.
+  ph_bands    Choose phonon band structure options.
+  phelel      Choose supercell options.
+  phono3py    Choose phono3py options.
+  phonopy     Choose phonopy options.
+  relax       Choose relax options.
+  selfenergy  Choose selfenergy options.
+  transport   Choose transport options.
 
    
 
    
 
 
    
 
    velph hints#
    
 
    This command provides a quick reference of calculation steps.
    
-
    % velph hints
+
    % velph hints
 
    
 
    
 
    
diff --git a/velph-example.html b/velph-example.html
index 06efc15..f8c6ed7 100644
--- a/velph-example.html
+++ b/velph-example.html
@@ -30,7 +30,7 @@
   
 
 
-    
+    
     
   
   
diff --git a/velph-init-template.html b/velph-init-template.html
index e06f0e1..30c2c09 100644
--- a/velph-init-template.html
+++ b/velph-init-template.html
@@ -30,7 +30,7 @@
   
 
 
-    
+    
     
   
   
diff --git a/velph-init.html b/velph-init.html
index 4964d9b..2f8a77a 100644
--- a/velph-init.html
+++ b/velph-init.html
@@ -30,7 +30,7 @@
   
 
 
-    
+    
     
   
   
@@ -323,7 +323,7 @@ 
     Contents 
    
 
    velph init#
    
 
    velph init with command options will generate modified velph.toml from the
 template.
    
-
    % velph init [OPTIONS] CELL_FILENAME PROJECT_FOLDER
+
    % velph init [OPTIONS] CELL_FILENAME PROJECT_FOLDER
 
    
 
    
 
    velph init --help shows short documents of the options. Two arguments have to
diff --git a/velph-subcommands.html b/velph-subcommands.html
index cbd67be..2bfdf74 100644
--- a/velph-subcommands.html
+++ b/velph-subcommands.html
@@ -30,7 +30,7 @@
   
 
 
-    
+    
     
   
   
@@ -357,46 +357,46 @@ 
     Contents 
    
 structure, carries out additional calculations required for electron-phonon
 interactions in the calc directory. Details about velph-tmpl.toml are
 described in velph init template.
    
-
    % ls
-POSCAR-unitcell  POTCAR  velph-tmpl.toml
-% velph init --template-toml velph-tmpl.toml POSCAR-unitcell relax
+
    % ls
+POSCAR-unitcell  POTCAR  velph-tmpl.toml
+% velph init --template-toml velph-tmpl.toml POSCAR-unitcell relax
 ...
-% cd relax
-% velph relax generate
+% cd relax
+% velph relax generate
 ...
-# Run VASP relaxation calculation
+# Run VASP relaxation calculation
 ...
-% cd ..
-% ls
-POSCAR-unitcell  POTCAR  relax/  velph-tmpl.toml
-% velph init --template-toml velph-tmpl.toml `ls relax/relax/iter*/CONTCAR|tail -n 1` calc
+% cd ..
+% ls
+POSCAR-unitcell  POTCAR  relax/  velph-tmpl.toml
+% velph init --template-toml velph-tmpl.toml `ls relax/relax/iter*/CONTCAR|tail -n 1` calc
 ...
-% cd calc
-% ls
-POTCAR  velph.toml
-% velph nac generate
-VASP input files were made in "nac".
-% ls
-POTCAR  nac/  velph.toml
+% cd calc
+% ls
+POTCAR  velph.toml
+% velph nac generate
+VASP input files were made in "nac".
+% ls
+POTCAR  nac/  velph.toml
 ...
-# Run NAC calculation
+# Run NAC calculation
 ...
-% velph phelel init
-Found "nac" directory. Read NAC params.
-"phelel/phelel_disp.yaml" was generated.
-VASP input files will be generated by "velph phelel generate".
-% velph phelel generate
-VASP input files were generated in "phelel/disp-000".
-VASP input files were generated in "phelel/disp-001".
-VASP input files were generated in "phelel/disp-002".
-VASP input files were generated in "phelel/disp-003".
-VASP input files were generated in "phelel/disp-004".
-% ls
-POTCAR  nac/  phelel/  velph.toml
-% velph phelel init
-Found "nac" directory. Read NAC params.
-"phelel/phelel_disp.yaml" was generated.
-VASP input files will be generated by "velph phelel generate".
+% velph phelel init
+Found "nac" directory. Read NAC params.
+"phelel/phelel_disp.yaml" was generated.
+VASP input files will be generated by "velph phelel generate".
+% velph phelel generate
+VASP input files were generated in "phelel/disp-000".
+VASP input files were generated in "phelel/disp-001".
+VASP input files were generated in "phelel/disp-002".
+VASP input files were generated in "phelel/disp-003".
+VASP input files were generated in "phelel/disp-004".
+% ls
+POTCAR  nac/  phelel/  velph.toml
+% velph phelel init
+Found "nac" directory. Read NAC params.
+"phelel/phelel_disp.yaml" was generated.
+VASP input files will be generated by "velph phelel generate".
 ...
 
    
 
    
@@ -407,9 +407,29 @@ 
    velph phelel command in the workflow.
    
 
    
 
    velph phelel init#
    
+
    This subcommand generates the phelel_disp.yaml file, which contains
+information about the supercell structure and displacements. It is recommended
+to generate phelel_disp.yaml after performing the NAC calculation (see
+velph nac). At this stage, the dielectric constant and Born
+effective charges are written to phelel_disp.yaml, and these values are
+ultimately stored in phelel_params.hdf5 through the phelel_disp.yaml file.
    
+
    % velph phelel init
+Found "nac" directory. Read NAC params.
+"phelel/phelel_disp.yaml" was generated.
+VASP input files will be generated by "velph phelel generate".
+
    
+
    
 
    
 
    
 
    velph phelel generate#
    
+
    % velph phelel generate
+VASP input files were generated in "phelel/disp-000".
+VASP input files were generated in "phelel/disp-001".
+VASP input files were generated in "phelel/disp-002".
+VASP input files were generated in "phelel/disp-003".
+VASP input files were generated in "phelel/disp-004".
+
    
+
    
 
    
 
    
 
    velph phelel differentiate#
    
@@ -430,49 +450,60 @@ 
    velph 
 
    velph relax#
    
 
    It is recommended to create a project directory secific for relaxation
-calculation, e.g., by
    
-
    % ls
-POSCAR-unitcell  POTCAR  velph-tmpl.toml
-% velph init --template-toml velph-tmpl.toml POSCAR-unitcell relax
-...
-% cd relax
-% ls
-POTCAR  velph.toml
-% velph relax generate
-...
+calculation, e.g., as
    
+
    % ls
+POSCAR-unitcell  POTCAR  velph-tmpl.toml
+% velph init --template-toml velph-tmpl.toml POSCAR-unitcell relax
+...
+% cd relax
+% ls
+POTCAR  velph.toml
+% velph relax generate
+...
 
    
 
    
 
    
 
    velph relax generate#
    
-
    This subcommand prepares VASP input files and a job script for crystal structure
-relaxation. Multiple relaxation calculations can be performed. In such cases,
-the CONTCAR from the previous calculation is used as the POSCAR for the next
-calculation to generate a new set of VASP input files.
    
-
    % ls
-POTCAR  velph.toml
-% velph relax generate
-VASP input files were made in "relax/iter1".
-...
+
    This subcommand generates VASP input files and a job script for crystal
+structure relaxation. Initially, these files are created in the iter1
+directory. The process supports multiple relaxation steps, where the CONTCAR
+file from the previous iteration is used as the POSCAR for the next step once
+the preceding VASP calculation is complete. Each subsequent set of input files
+is generated in directories named iter2, iter3, and so on.
    
+
    % ls
+POTCAR  velph.toml
+% velph relax generate
+VASP input files were made in "relax/iter1".
+...
 # Run VASP calculation in relax/iter1
-...
-% ls
-POTCAR  relax/  velph.toml
-% velph relax generate
-"relax/iter1" exists.
-"relax/iter1/CONTCAR" will be as new "POSCAR".
-VASP input files were made in "relax/iter2".
-...
+...
+% ls
+POTCAR  relax/  velph.toml
+% velph relax generate
+"relax/iter1" exists.
+"relax/iter1/CONTCAR" will be as new "POSCAR".
+VASP input files were made in "relax/iter2".
+...
 
    
 
    
 
    
 
    
 
    
-
    velph nac#
    
+
    velph nac#
    
 
    This subcommand is used to calculate dielectric constant and Born effective
 charges that are used for non-analytical term correction of phonon calculation
-and treatment of long range term of electron phonon interaction.
    
+and treatment of long range term of electron-phonon interaction calculation.
    
 
    
 
    velph nac generate#
    
+
    After the VASP calculation is complete, the dielectric constant and Born
+effective charges are extracted from the vasprun.xml file during the execution
+of velph phelel init, velph phono3py init, or velph phonopy init. The
+extracted values are then written to phelel_disp.yaml, phono3py_disp.yaml,
+or phonopy_disp.yaml, respectively.
    
+
    % velph nac generate
+VASP input files were made in "nac".
+
    
+
    
 
    
 
    
 
    
diff --git a/workflow.html b/workflow.html
index c2daa01..a90ce6f 100644
--- a/workflow.html
+++ b/workflow.html
@@ -30,7 +30,7 @@
   
 
 
-    
+