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Published 20 hours ago • verified publisher icon JuliaMolSim

Dynamically adjust number of targeted bands in SCF

Open mfherbst opened this issue 3 years ago • 2 comments
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As it says, move away from keeping n_bands fixed during the SCF.

mfherbst avatar Jan 13 '22 09:01 mfherbst

See discussion in https://github.com/JuliaMolSim/DFTK.jl/pull/561#discussion_r783758938

antoine-levitt avatar Jan 13 '22 09:01 antoine-levitt

Also while one is on it, remove the constraint that the number of bands is identical in each k-Point.

mfherbst avatar Jan 13 '22 10:01 mfherbst