The problem is resolved by increasing the number of k-points from 1 to 4
with regards,
On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:
> 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: 447.0; SHOULD BE: 448.0
>
> 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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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