02.10.2023 09:49, shamik chakrabarti wrote:
at the 4th iteration it shows an
error as below;
" 'FERMI' - INTEGRATION FAILED.....STOP IN DOS
'FERMI' - RESULT OF INTEGRATION: 447.00000; SHOULD BE: 448.00000
Program couldn't find one electron that maybe has too high energy.
Maybe you have some unusual system, or some error, wrong lattice
parameter, ghostbands? Or you calculate excited state and has removed
one electron from case.in2, case.inm?
Without details it hard to say.
Best regards
Lyudmila Dobysheva
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