[Pw_forum] relax

[Eyvaz Isaev]

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

Yes, you can, of course.

bests,
Eyvaz. 


-------------------------------------------------------------------
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


--- On Fri, 8/29/08, anna.ferrari at unito.it <anna.ferrari at unito.it> wrote:

> From: anna.ferrari at unito.it <anna.ferrari at unito.it>
> Subject: Re: [Pw_forum] relax
> To: eyvaz_isaev at yahoo.com, pw_forum at pwscf.org
> Date: Friday, August 29, 2008, 5:24 PM
> 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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