[CP2K-user] USE RELAX_MULTIPLICITY has WARNING

唐博 tb95... at mail.ustc.edu.cn
Mon Dec 16 15:58:42 UTC 2019

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When I optmize a O2 molcule with RELAX_MULTIPLICITY and DIAGONALIZATION.But 
the optput file has some line "WARNING in s_square_methods.F:100 :: Found 
non-uniform occupation".what is reason with it? please help me.
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