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nbands setting in vasp SCF #228

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deyulu opened this issue Dec 16, 2023 · 1 comment
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nbands setting in vasp SCF #228

deyulu opened this issue Dec 16, 2023 · 1 comment
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@matthewcarbone @FCMeng

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@deyulu
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deyulu commented Dec 16, 2023

Current default vasp SCF uses the same estimator to set nbands, which can result in thousands of bands. This is a high waste of computational resource. The nband keyword should not be set for SCF and we should let vasp decide it.
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Resolved in #229.

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@matthewcarbone @deyulu @FCMeng