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conquest/pseudo-and-pao/PBE
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David Bowler d885898929 PBE and PBEsol input files for Gp I and II elements 
Follows the same principles as for LDA (all elements from Na on
in the first two columns)
 		2022-12-15 14:01:51 +09:00
..
Ag Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Al Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ar Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
As Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Au Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
B Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ba PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Be Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Bi Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Br Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
C Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ca PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Cd Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Cl Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Co Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Cr Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Cs PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Cu Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
F Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Fe Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ga Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Ge Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
H Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
He Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Hf Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Hg Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
I Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
In Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Ir Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
K PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Kr Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
La Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Li Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Lu Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Mg PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Mn Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Mo Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
N Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Na PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Nb Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ne Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Ni Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
O Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Os Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
P Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Pb Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Pd Changed Pd electronic configuration for pseudopotential 2021-09-07 09:03:23 +01:00
Po Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Pt Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Rb PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Re Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Rh Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Rn Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ru Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
S Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Sb Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Sc Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Se Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Si Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Sn Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Sr PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
Ta Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Tc Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Te Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Ti Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Tl Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
V Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
W Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Xe Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Y Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Zn Make Zn consistent with other input files 2021-10-29 11:45:23 +01:00
Zr Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
test_default_PAOs.sh Fix issue with perturbed polarisation functions 2021-09-02 17:26:24 +01:00