[Wien] error in Fermi

[shamik chakrabarti]

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 at 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:  447.00000; 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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