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Sync GTH PP database file with cp2k-data project
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@mkrack
mkrack committed Feb 12, 2021
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95 changes: 94 additions & 1 deletion data/GTH_POTENTIALS
View file
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -3634,10 +3675,62 @@ 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
2
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
#
95 changes: 94 additions & 1 deletion data/POTENTIAL
View file
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -3634,13 +3675,65 @@ 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
2
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:
Expand Down

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