mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
Sync GTH PP database file with cp2k-data project
This commit is contained in:
Matthias Krack
parent
055347f0ce
commit
02bf815148
2 changed files with 188 additions and 2 deletions
|
|
@ -13,7 +13,7 @@
|
|||
# - Automatic update (16.12.2003,MK)
|
||||
# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK)
|
||||
# - Set default GTH PPs (12.08.2016,MK)
|
||||
# - Last update (21.10.2016,MK)
|
||||
# - Last update (12.02.2021,MK)
|
||||
#
|
||||
# Literature: - S. Goedecker, M. Teter, and J. Hutter,
|
||||
# Phys. Rev. B 54, 1703 (1996)
|
||||
|
|
@ -406,6 +406,15 @@ Kr GTH-BLYP-q8 GTH-BLYP
|
|||
-0.76338386
|
||||
0.51315369 1 0.70954468
|
||||
#
|
||||
Rb GTH-BLYP-q9
|
||||
3 6
|
||||
0.49000000 2 5.75447985 -0.48374192
|
||||
3
|
||||
0.25518839 2 30.72215135 -12.19094908
|
||||
15.73844759
|
||||
0.33800292 1 4.39362252
|
||||
0.58372659 1 0.18537105
|
||||
#
|
||||
Sr GTH-BLYP-q10 GTH-BLYP
|
||||
4 6
|
||||
0.48000000 2 6.75494554 -1.12140847
|
||||
|
|
@ -561,6 +570,27 @@ I GTH-BLYP-q7 GTH-BLYP
|
|||
-0.55531485
|
||||
0.77040507 1 0.30709615
|
||||
#
|
||||
Xe GTH-BLYP-q8
|
||||
2 6
|
||||
0.56000000 1 8.59949070
|
||||
3
|
||||
0.49592925 3 2.81672987 1.44752782 -1.40786958
|
||||
-4.15865041 3.63510361
|
||||
-2.88527404
|
||||
0.48311258 1 2.11273917
|
||||
0.69721940 1 0.50983839
|
||||
#
|
||||
Cs GTH-BLYP-q9
|
||||
3 6
|
||||
0.54000000 2 33.07782844 -2.80842052
|
||||
4
|
||||
0.45607453 2 -3.56881717 2.63732767
|
||||
-3.40477539
|
||||
0.36820141 2 -5.01061387 0.77988492
|
||||
-0.92277228
|
||||
0.75684499 1 0.20052308
|
||||
0.58463791 1 -1.70870691
|
||||
#
|
||||
Ba GTH-BLYP-q10 GTH-BLYP
|
||||
4 6
|
||||
0.54000000 2 24.53545105 -2.47807384
|
||||
|
|
@ -641,6 +671,17 @@ Au GTH-BLYP-q19
|
|||
0.33407191 2 -8.71118504 9.49731666
|
||||
-10.76894486
|
||||
#
|
||||
Pb GTH-BLYP-q4
|
||||
2 2
|
||||
0.61750000 1 5.33520808
|
||||
3
|
||||
0.62372070 3 0.77431309 2.33644883 -1.62011026
|
||||
-5.65145200 4.18310671
|
||||
-3.32023802
|
||||
0.81430558 2 0.08023553 0.61572271
|
||||
-0.72853293
|
||||
0.95575855 1 0.39678153
|
||||
#
|
||||
Bi GTH-BLYP-q15
|
||||
2 3 10
|
||||
0.51000000 1 13.61415171
|
||||
|
|
@ -3634,6 +3675,27 @@ H GTH-OLYP-q1 GTH-OLYP
|
|||
0.20000000 2 -4.16025705 0.71696182
|
||||
0
|
||||
#
|
||||
B GTH-OLYP-q3
|
||||
2 1
|
||||
0.40824397 2 -5.84551716 0.92100194
|
||||
2
|
||||
0.37035120 1 6.31003106
|
||||
0.35773831 0
|
||||
#
|
||||
C GTH-OLYP-q4
|
||||
2 2
|
||||
0.33266812 2 -8.65195820 1.32052627
|
||||
2
|
||||
0.30204607 1 9.62061855
|
||||
0.29182215 0
|
||||
#
|
||||
N GTH-OLYP-q5
|
||||
2 3
|
||||
0.28091145 2 -12.16718730 1.82099926
|
||||
2
|
||||
0.25510834 1 13.61560292
|
||||
0.24679335 0
|
||||
#
|
||||
O GTH-OLYP-q6 GTH-OLYP
|
||||
2 4
|
||||
0.24340006 2 -16.34721549 2.41772603
|
||||
|
|
@ -3641,3 +3703,34 @@ O GTH-OLYP-q6 GTH-OLYP
|
|||
0.22079018 1 18.31443918
|
||||
0.22008988 0
|
||||
#
|
||||
F GTH-OLYP-q7
|
||||
2 5
|
||||
0.21382039 2 -21.28598900 3.12167577
|
||||
2
|
||||
0.19453412 1 23.73308173
|
||||
0.16302766 0
|
||||
#
|
||||
P GTH-OLYP-q5
|
||||
2 3
|
||||
0.43000000 1 -4.69763642
|
||||
2
|
||||
0.39666347 2 10.63544240 -3.29388139
|
||||
4.25238258
|
||||
0.44942590 1 2.88712442
|
||||
#
|
||||
S GTH-OLYP-q6
|
||||
2 4
|
||||
0.42000000 1 -5.70095751
|
||||
2
|
||||
0.36360282 2 13.23499116 -4.28266416
|
||||
5.52889566
|
||||
0.40854250 1 3.70359686
|
||||
#
|
||||
Cl GTH-OLYP-q7
|
||||
2 5
|
||||
0.41000000 1 -6.18936120
|
||||
2
|
||||
0.33820768 2 15.35745265 -4.99108675
|
||||
6.44346529
|
||||
0.37732312 1 4.35487695
|
||||
#
|
||||
|
|
|
|||
|
|
@ -13,7 +13,7 @@
|
|||
# - Automatic update (16.12.2003,MK)
|
||||
# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK)
|
||||
# - Set default GTH PPs (12.08.2016,MK)
|
||||
# - Last update (21.10.2016,MK)
|
||||
# - Last update (12.02.2021,MK)
|
||||
#
|
||||
# Literature: - S. Goedecker, M. Teter, and J. Hutter,
|
||||
# Phys. Rev. B 54, 1703 (1996)
|
||||
|
|
@ -406,6 +406,15 @@ Kr GTH-BLYP-q8 GTH-BLYP
|
|||
-0.76338386
|
||||
0.51315369 1 0.70954468
|
||||
#
|
||||
Rb GTH-BLYP-q9
|
||||
3 6
|
||||
0.49000000 2 5.75447985 -0.48374192
|
||||
3
|
||||
0.25518839 2 30.72215135 -12.19094908
|
||||
15.73844759
|
||||
0.33800292 1 4.39362252
|
||||
0.58372659 1 0.18537105
|
||||
#
|
||||
Sr GTH-BLYP-q10 GTH-BLYP
|
||||
4 6
|
||||
0.48000000 2 6.75494554 -1.12140847
|
||||
|
|
@ -561,6 +570,27 @@ I GTH-BLYP-q7 GTH-BLYP
|
|||
-0.55531485
|
||||
0.77040507 1 0.30709615
|
||||
#
|
||||
Xe GTH-BLYP-q8
|
||||
2 6
|
||||
0.56000000 1 8.59949070
|
||||
3
|
||||
0.49592925 3 2.81672987 1.44752782 -1.40786958
|
||||
-4.15865041 3.63510361
|
||||
-2.88527404
|
||||
0.48311258 1 2.11273917
|
||||
0.69721940 1 0.50983839
|
||||
#
|
||||
Cs GTH-BLYP-q9
|
||||
3 6
|
||||
0.54000000 2 33.07782844 -2.80842052
|
||||
4
|
||||
0.45607453 2 -3.56881717 2.63732767
|
||||
-3.40477539
|
||||
0.36820141 2 -5.01061387 0.77988492
|
||||
-0.92277228
|
||||
0.75684499 1 0.20052308
|
||||
0.58463791 1 -1.70870691
|
||||
#
|
||||
Ba GTH-BLYP-q10 GTH-BLYP
|
||||
4 6
|
||||
0.54000000 2 24.53545105 -2.47807384
|
||||
|
|
@ -641,6 +671,17 @@ Au GTH-BLYP-q19
|
|||
0.33407191 2 -8.71118504 9.49731666
|
||||
-10.76894486
|
||||
#
|
||||
Pb GTH-BLYP-q4
|
||||
2 2
|
||||
0.61750000 1 5.33520808
|
||||
3
|
||||
0.62372070 3 0.77431309 2.33644883 -1.62011026
|
||||
-5.65145200 4.18310671
|
||||
-3.32023802
|
||||
0.81430558 2 0.08023553 0.61572271
|
||||
-0.72853293
|
||||
0.95575855 1 0.39678153
|
||||
#
|
||||
Bi GTH-BLYP-q15
|
||||
2 3 10
|
||||
0.51000000 1 13.61415171
|
||||
|
|
@ -3634,6 +3675,27 @@ H GTH-OLYP-q1 GTH-OLYP
|
|||
0.20000000 2 -4.16025705 0.71696182
|
||||
0
|
||||
#
|
||||
B GTH-OLYP-q3
|
||||
2 1
|
||||
0.40824397 2 -5.84551716 0.92100194
|
||||
2
|
||||
0.37035120 1 6.31003106
|
||||
0.35773831 0
|
||||
#
|
||||
C GTH-OLYP-q4
|
||||
2 2
|
||||
0.33266812 2 -8.65195820 1.32052627
|
||||
2
|
||||
0.30204607 1 9.62061855
|
||||
0.29182215 0
|
||||
#
|
||||
N GTH-OLYP-q5
|
||||
2 3
|
||||
0.28091145 2 -12.16718730 1.82099926
|
||||
2
|
||||
0.25510834 1 13.61560292
|
||||
0.24679335 0
|
||||
#
|
||||
O GTH-OLYP-q6 GTH-OLYP
|
||||
2 4
|
||||
0.24340006 2 -16.34721549 2.41772603
|
||||
|
|
@ -3641,6 +3703,37 @@ O GTH-OLYP-q6 GTH-OLYP
|
|||
0.22079018 1 18.31443918
|
||||
0.22008988 0
|
||||
#
|
||||
F GTH-OLYP-q7
|
||||
2 5
|
||||
0.21382039 2 -21.28598900 3.12167577
|
||||
2
|
||||
0.19453412 1 23.73308173
|
||||
0.16302766 0
|
||||
#
|
||||
P GTH-OLYP-q5
|
||||
2 3
|
||||
0.43000000 1 -4.69763642
|
||||
2
|
||||
0.39666347 2 10.63544240 -3.29388139
|
||||
4.25238258
|
||||
0.44942590 1 2.88712442
|
||||
#
|
||||
S GTH-OLYP-q6
|
||||
2 4
|
||||
0.42000000 1 -5.70095751
|
||||
2
|
||||
0.36360282 2 13.23499116 -4.28266416
|
||||
5.52889566
|
||||
0.40854250 1 3.70359686
|
||||
#
|
||||
Cl GTH-OLYP-q7
|
||||
2 5
|
||||
0.41000000 1 -6.18936120
|
||||
2
|
||||
0.33820768 2 15.35745265 -4.99108675
|
||||
6.44346529
|
||||
0.37732312 1 4.35487695
|
||||
#
|
||||
################################################################################
|
||||
#
|
||||
# HF potential definitions in the GTH-format:
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue