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Current ECPs require too high of plane wave cutoff

Open lshulen opened this issue 6 years ago • 1 comments

Current pseudo potentials require too high of plane wave cutoff to be generally useful in calculations. In particular larger disordered pseudo potentials or hybrid functionals appear out of reach.

lshulen avatar Nov 21 '19 16:11 lshulen

Seconding the comment. The cutoffs need to be factored in generator of future potentials and it would be helpful to give easy guidance for existing potentials. This is done on several DFT pseudopotential sites. e.g. Perhaps we plot total energy vs cutoff for a neutral atom or simple bulk &/or verify that the guidance given on projector generation is accurate.

prckent avatar Dec 06 '19 16:12 prckent