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conquest/pseudo-and-pao/PBE/Cd
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David Bowler 5d28e184bc Updates for PAO generation with semi-core states 
1. Orthogonalise polarisation functions to semi-core states
where they exist.  Note that we don't orthogonalise valence
functions (see code for details)

2. Adjustments to make LDA/PBE/PBEsol all the same in terms
of semi-core and valence choices (various adjustments to the
semi-core cutoff)

3. Add comments in Conquest_ion_input to explain adjustments
to semi-core cutoff energy

4. Rework Lu pseudopotential for PBEsol to place the 4f shell
in the core in line with PBE (making the pseudopotential and
PAOs much simpler)
 		2021-09-28 15:08:02 +01:00
..
Cd.in Added complete set of input files for ion file generation 2019-12-17 15:42:51 +00:00
Cd.pot Added complete set of input files for ion file generation 2019-12-17 15:42:51 +00:00
Conquest_ion_input Updates for PAO generation with semi-core states 2021-09-28 15:08:02 +01:00