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"index != GlobalC::ucell.natomwfc" error in init_wfc atomic

Open pxlxingliang opened this issue 6 months ago • 0 comments

Describe the bug

Below calculation has error in init atomic wfc:

 DONE(0.78142    SEC) : INIT SCF
 * * * * * *
 << Start SCF iteration.
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
                         NOTICE                           
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 index != GlobalC::ucell.natomwfc
 CHECK IN FILE : OUT.ABACUS/warning.log
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
                         NOTICE                           
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

000_+.zip

Expected behavior

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To Reproduce

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Environment

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Additional Context

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pxlxingliang avatar Jul 29 '24 05:07 pxlxingliang