forked from cp2k/cp2k
-
Notifications
You must be signed in to change notification settings - Fork 0
/
NLCC_POTENTIALS
142 lines (142 loc) · 5.37 KB
/
NLCC_POTENTIALS
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
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
################################################################################
#
# Non-linear core corrected pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# History: - Creation (06/2013)
#
# Literature: - A. Willand, Y. O. Kvashnin, L. Genovese, A. Vazquez-Mayagoitia,
# A. K. Deb, A. Sadeghi, T. Deutsch, and S. Goedecker,
# J. Chem. Phys. 138, 104109 (2013)
# - S. Goedecker, M. Teter, and J. Hutter,
# Phys. Rev. B 54, 1703 (1996)
# - C. Hartwigsen, S. Goedecker, and J. Hutter,
# Phys. Rev. B 58, 3641 (1998)
#
# GTH-potential format:
#
# Element symbol Name of the potential Alias names
# n_elec(s) n_elec(p) n_elec(d) ...
# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
# NLCC n_nlcc
# r_core n_core c_core
# nprj
# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
# . . .
# . . .
# . . .
# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
# i=1,nprj_ppnl(nprj))
#
# n_elec : Number of electrons for each angular momentum quantum number
# (electronic configuration -> s p d ...)
# r_loc : Radius for the local part defined by the Gaussian function
# exponent alpha_erf
# nexp_ppl : Number of the local pseudopotential functions
# cexp_ppl : Coefficients of the local pseudopotential functions
# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
# r : Radius of the non-local part for angular momentum quantum number l
# defined by the Gaussian function exponents alpha_prj_ppnl
# nprj_ppnl: Number of the non-local projectors for the angular momentum
# quantum number l
# hprj_ppnl: Coefficients of the non-local projector functions
#
# Calculation of c_core from values given in A. Willand et al.
#
# c_core(CP2K) = c_core(Willand) * 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3
#
################################################################################
#
# PBE functional
#
################################################################################
#
Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE
2 1
0.35000000 2 -1.20404111 -2.14848844
NLCC 1
0.487749457320947 1 26.6661157296629
2
0.46845918 2 2.69261923 0.00000000
2.15425102
0.54697362 1 2.13803860
B GTH-NLCC-PBE-q3 GTH-NLCC-PBE
2 1
0.43249960 2 -4.26853158 0.59951279
NLCC 1
0.333523099251602 1 18.6519880515354
1
0.37147150 1 6.30164101
C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2 2
0.31478662 2 -6.92377020 0.96359690
NLCC 1
0.274399357915869 1 58.7058349842360
2
0.30228391 1 9.57595383
0.36878252 1 -0.00996437
Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE
2 5
0.32000000 1 -0.27448290
NLCC 1
0.42147846 1 31.2490172184
2
0.32659110 2 4.20335702 0.00000000
4.55651710
0.36756872 1 4.22907835
F GTH-NLCC-PBE-q7 GTH-NLCC-PBE
2 5
0.20610323 2 -19.86716500 2.79308907
NLCC 1
0.171542709683482 1 193.635582221771
1
0.19518097 1 23.47047311
H GTH-NLCC-PBE-q1 GTH-NLCC-PBE
1
0.20000000 2 -4.07311634 0.68070153
0
N GTH-NLCC-PBE-q5 GTH-NLCC-PBE
2 3
0.24179589 2 -10.04328500 1.39719020
NLCC 1
0.246115465086927 1 70.6868378070653
2
0.25696561 1 12.96801666
0.15685548 1 -0.73452991
O GTH-NLCC-PBE-q6 GTH-NLCC-PBE
2 4
0.26099935 2 -14.15180600 1.97829510
NLCC 1
0.252338420313492 1 44.0109866619909
2
0.22308282 1 18.37181432
0.26844098 1 0.10003633
P GTH-NLCC-PBE-q5 GTH-NLCC-PBE
2 3
0.34000000 2 -1.62258310 -0.72412131
NLCC 1
0.398676358021430 1 57.5022588665043
2
0.38208906 2 3.47753509 -0.01266608
3.47461367
0.43410975 1 3.37859278
S GTH-NLCC-PBE-q6 GTH-NLCC-PBE
2 4
0.33000000 2 1.49042820 -0.73313881
NLCC 1
0.386218088400348 1 79.6359982164901
2
0.37045712 2 6.18604810 0.00000000
2.57760787
0.39772434 1 3.89113272
Si GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2 2
0.33000000 2 -0.07845999 -0.79378214
NLCC 1
0.442792079831528 1 38.1776559763904
2
0.42179461 2 2.87392223 0.02558827
2.59458148
0.48800255 1 2.47962806
#