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Fix: stress&force error with PW code and large smearing_sigma #1835

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merged 1 commit into from
Feb 1, 2023

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@dyzheng dyzheng commented Jan 30, 2023

large smearing_sigma would lead to occupations of band less than 0, the cutoff should be careful

@hongriTianqi hongriTianqi merged commit 94a52d5 into deepmodeling:develop Feb 1, 2023
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Analytical stress from ABACUS different from QE in NSPIN=2
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