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
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Conquest_ion_input	Updates for PAO generation with semi-core states	2021-09-28 15:08:02 +01:00
F.in	Create library of LDA ion file inputs	2020-01-23 16:34:55 +00:00
F.pot	Create library of LDA ion file inputs	2020-01-23 16:34:55 +00:00