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diago_full_acc should be True for NSCF calculations #193

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elinscott opened this issue Nov 23, 2022 · 0 comments
Open

diago_full_acc should be True for NSCF calculations #193

elinscott opened this issue Nov 23, 2022 · 0 comments

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@elinscott
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The pw.x keyword diago_full_acc controls the accuracy with which we determine the empty states.

It should be set to true for NSCF calculations that precede a wannierization. Currently, we do not touch this variable, and its default is false. We should instead ensure that it is set to true.
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@elinscott