diff --git a/data/GTH_POTENTIALS b/data/GTH_POTENTIALS index fd3c95fbcc..c0f7a89cd2 100644 --- a/data/GTH_POTENTIALS +++ b/data/GTH_POTENTIALS @@ -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 +# diff --git a/data/POTENTIAL b/data/POTENTIAL index 18432878df..b08245d1b3 100644 --- a/data/POTENTIAL +++ b/data/POTENTIAL @@ -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: