[Pw_forum] scf cslculation

[Abdeslam HOUARI]

2012/3/2 somayeh fotohi <somayehfotohi at yahoo.com>

> Dear all,
> I performed scf cslculation but  end of the output file of scf appears
> this massage:
>
> End of self-consistent calculation
> convergence NOT achieved after 100 iterations: stopping
> .
> .
> .
> JOB DONE.
>
> what do I change in input file  for obtaining correct answer?
>
> Many thanks for your comments and suggestions,
>
> Regards,
>
> Somayeh Fotoohi
>
>
>
>
>
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>
Dear Somaya;
Try to increase the maximum number of iteration in the SCF cycle
(electron_maxstep) in NAMELIST:&ELECTRONS... or equivalently try to monitor
the convergence threshold (conv_thr).

Good luck

-- 
==============================================
Dr. Abdesalem HOUARI
-------------------------------------------------------------------------------------------
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz>&
habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr>
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