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conquest/pseudo-and-pao/PBEsol/Pd
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David Bowler 3adc3131c3 Changed Pd electronic configuration for pseudopotential 
The PseudoDojo valence configuration (4d10 as well as 4s and 4p
as semi-core states) makes the default basis set very poor.  Many
DFT codes have Pd as 4d9 5s1 (or 4d8 5s2 even) and we have changed
the pseudopotential to follow this.  The resulting default basis
is good quality.  We have added readme files to clarify the
change.
 		2021-09-07 09:03:23 +01:00
..
Conquest_ion_input Add PBEsol files and correct some LDA and PBE 2020-01-23 17:23:00 +00:00
Pd.in Changed Pd electronic configuration for pseudopotential 2021-09-07 09:03:23 +01:00
Pd.pot Changed Pd electronic configuration for pseudopotential 2021-09-07 09:03:23 +01:00
README.md Changed Pd electronic configuration for pseudopotential 2021-09-07 09:03:23 +01:00

README.md

Note that we have changed the electronic configuration of the Pd atom from 4d10 (as given in the original PseudoDojo inputs) to 4d9 5s1 (in line with many DFT codes). This makes no significant different to the fcc lattice constant, and improves the default basis set immensely.

If you require the original 4d10 configuration, then please contact the developers.