-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathtight_fhiams.txt
104 lines (101 loc) · 3.14 KB
/
tight_fhiams.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
# DFT details
xc pbe
# vdw_correction_hirshfeld # vdw
spin collinear # non-collinear spin
relativistic atomic_zora scalar # basis set (used zora for single-point, atomic_zora for opt)
charge 0.
default_initial_moment 1
# SCF CONVERGENCE
occupation_type gaussian 0.01 # this is required for metals
charge_mix_param 0.2
sc_accuracy_rho 1E-5
sc_accuracy_eev 1E-3
sc_accuracy_etot 1E-6
sc_iter_limit 1000
# Relaxation
relax_geometry bfgs 1.e-2
hessian_to_restart_geometry .false.
write_restart_geometry .true.
################################################################################
#
# FHI-aims code project
# VB, Fritz-Haber Institut, 2009
#
# Suggested "light" defaults for Au atom (to be pasted into control.in file)
# Be sure to double-check any results obtained with these settings for post-processing,
# e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
species Au
# global species definitions
nucleus 79
mass 196.966569
#
l_hartree 4
#
cut_pot 3.5 1.5 1.0
basis_dep_cutoff 1e-4
#
radial_base 73 5.0
radial_multiplier 1
angular_grids specified
division 0.5066 50
division 0.9861 110
division 1.2821 194
division 1.5344 302
# division 2.0427 434
# division 2.1690 590
# division 2.2710 770
# division 2.3066 974
# division 2.7597 1202
# outer_grid 974
outer_grid 302
################################################################################
#
# Definition of "minimal" basis
#
################################################################################
# valence basis states
valence 6 s 1.
valence 5 p 6.
valence 5 d 10.
valence 4 f 14.
# ion occupancy
ion_occ 6 s 0.
ion_occ 5 p 6.
ion_occ 5 d 9.
ion_occ 4 f 14.
################################################################################
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Constructed for dimers: 2.10, 2.45, 3.00, 4.00 AA
#
################################################################################
# "First tier" - max. impr. -161.60 meV, min. impr. -4.53 meV
ionic 6 p auto
hydro 4 f 7.4
ionic 6 s auto
# hydro 5 g 10
# hydro 6 h 12.8
hydro 3 d 2.5
# "Second tier" - max. impr. -2.46 meV, min. impr. -0.28 meV
# hydro 5 f 14.8
# hydro 4 d 3.9
# hydro 3 p 3.3
# hydro 1 s 0.45
# hydro 5 g 16.4
# hydro 6 h 13.6
# "Third tier" - max. impr. -0.49 meV, min. impr. -0.09 meV
# hydro 4 f 5.2
# hydro 4 d 5
# hydro 5 g 8
# hydro 5 p 8.2
# hydro 6 d 12.4
# hydro 6 s 14.8
# Further basis functions: -0.08 meV and below
# hydro 5 f 18.8
# hydro 5 g 20
# hydro 5 g 15.2