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conquest/pseudo-and-pao/LDA
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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 Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Al Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ar Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
As Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Au Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
B Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ba Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Be Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Bi Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Br Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
C Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ca Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Cd Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Cl Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Co Added missing LDA potentials and DOI 2020-07-17 09:02:24 +01:00
Cr Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Cs Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Cu Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
F Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Fe Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ga Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Ge Added missing LDA potentials and DOI 2020-07-17 09:02:24 +01:00
H Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
He Create library of LDA ion file inputs 2020-01-23 16:34:55 +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 Create library of LDA ion file inputs 2020-01-23 16:34:55 +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 Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Kr Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Li Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Mg Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Mn Added missing LDA potentials and DOI 2020-07-17 09:02:24 +01:00
Mo Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
N Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Na Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Nb Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ne Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Ni Added missing LDA potentials and DOI 2020-07-17 09:02:24 +01:00
O Added missing LDA potentials and DOI 2020-07-17 09:02:24 +01:00
Os Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
P Create library of LDA ion file inputs 2020-01-23 16:34:55 +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 Create library of LDA ion file inputs 2020-01-23 16:34:55 +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 Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Rn Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ru Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
S Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Sb Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Sc Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Se Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Si Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Sn Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
Sr Create new input files for Group I and II PAOs 2022-12-15 10:06:36 +09:00
Ta Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Tc Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Te Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Ti Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Tl Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00
V Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
W Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Xe Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Y Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
Zn Make Zn consistent with other input files 2021-10-29 11:45:23 +01:00
Zr Create library of LDA ion file inputs 2020-01-23 16:34:55 +00:00
test_default_PAOs.sh Fix issue with perturbed polarisation functions 2021-09-02 17:26:24 +01:00