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Assign default pseudo-potential for each element

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svn-origin-rev: 15226
This commit is contained in:
Ole Schütt 2015-04-09 08:58:40 +00:00
parent 2eace85a4f
commit 1b82eb0366
4 changed files with 524 additions and 524 deletions
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496
data/GTH_POTENTIALS
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8
data/HF_POTENTIALS
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@ -29,24 +29,24 @@
#
################################################################################
#
H GTH-HF-q1
H GTH-HF-q1 GTH-HF
1 0 0 0
0.196680577426 2 -4.122010670148 0.685113494453
0
#
C GTH-HF-q4
C GTH-HF-q4 GTH-HF
2 2 0 0
0.315416975333 2 -8.867306339232 1.255277018021
1
0.301022709314 1 9.800185699152
#
N GTH-HF-q5
N GTH-HF-q5 GTH-HF
2 3 0 0
0.293004428534 2 -12.353673551345 1.940376934223
1
0.255011990622 1 13.748056543074
#
O GTH-HF-q6
O GTH-HF-q6 GTH-HF
2 4 0 0
0.246496621432 2 -17.087623980861 2.645053514530
1

20
data/NLCC_POTENTIALS
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@ -48,7 +48,7 @@
#
################################################################################
#
Al GTH-NLCC-PBE-q3
Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE
2 1
0.35000000 2 -1.20404111 -2.14848844
NLCC 1
@ -57,14 +57,14 @@ Al GTH-NLCC-PBE-q3
0.46845918 2 2.69261923 0.00000000
2.15425102
0.54697362 1 2.13803860
B GTH-NLCC-PBE-q3
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
C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2 2
0.31478662 2 -6.92377020 0.96359690
NLCC 1
@ -72,18 +72,18 @@ C GTH-NLCC-PBE-q4
2
0.30228391 1 9.57595383
0.36878252 1 -0.00996437
F GTH-NLCC-PBE-q7
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
H GTH-NLCC-PBE-q1 GTH-NLCC-PBE
1
0.20000000 2 -4.07311634 0.68070153
0
N GTH-NLCC-PBE-q5
N GTH-NLCC-PBE-q5 GTH-NLCC-PBE
2 3
0.24179589 2 -10.04328500 1.39719020
NLCC 1
@ -91,7 +91,7 @@ N GTH-NLCC-PBE-q5
2
0.25696561 1 12.96801666
0.15685548 1 -0.73452991
O GTH-NLCC-PBE-q6
O GTH-NLCC-PBE-q6 GTH-NLCC-PBE
2 4
0.26099935 2 -14.15180600 1.97829510
NLCC 1
@ -99,7 +99,7 @@ O GTH-NLCC-PBE-q6
2
0.22308282 1 18.37181432
0.26844098 1 0.10003633
P GTH-NLCC-PBE-q5
P GTH-NLCC-PBE-q5 GTH-NLCC-PBE
2 3
0.34000000 2 -1.62258310 -0.72412131
NLCC 1
@ -108,7 +108,7 @@ P GTH-NLCC-PBE-q5
0.38208906 2 3.47753509 -0.01266608
3.47461367
0.43410975 1 3.37859278
S GTH-NLCC-PBE-q6
S GTH-NLCC-PBE-q6 GTH-NLCC-PBE
2 4
0.33000000 2 1.49042820 -0.73313881
NLCC 1
@ -117,7 +117,7 @@ S GTH-NLCC-PBE-q6
0.37045712 2 6.18604810 0.00000000
2.57760787
0.39772434 1 3.89113272
Si GTH-NLCC-PBE-q4
Si GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2 2
0.33000000 2 -0.07845999 -0.79378214
NLCC 1

524
data/POTENTIAL
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