[Pw_forum] relax

[anna.ferrari at unito.it]

the starting geometry has been alredy optimized with
another code
at the third step i got an increased energy and afterwards
the run crashed..

can i simply change diagonalization='cg'  and restart the
calculation?


>
>
> ------------------ Messaggio originale -------------------
> Oggetto: Re: [Pw_forum] relax
> Da:      "Eyvaz Isaev" <eyvaz_isaev at yahoo.com>
> Data:    Ven, 29 Agosto 2008, 2:52 pm
> A:       "PWSCF Forum" <pw_forum at pwscf.org>
> ----------------------------------------------------------
>
> Dear Anna,
>
> --- On Fri, 8/29/08, anna.ferrari at unito.it
> <anna.ferrari at unito.it> wrote:
>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      from davcio : error #        12
>>      i/o error in davcio
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> the error in the diagonalization is connected with  the
>> negative charge?
>
> This one is really very Frequently Asked Question. Please
> have look at the UserGude (Troubleshooting section).
>
> I do not think it is connected to small negative charge,
> rather it might be connected to the structure you study.
> If you are absolutely sure your structure is correct then
> add diagonalization='cg' line into your script.
>
>> what can i do to avoid this error?
>
> see before.
>
>> thanks again
>
> Thanks providing your affiliation.
>
>> anna
>>
>>
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of
> Steel & Alloys, Russia,
> Department of Physics, Chemistry, and Biology (IFM),
> Linkoping University, Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se,
> eyvaz_isaev at yahoo.com
>
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