[Pw_forum] Scf can converge, But Band can not converge

lan haiping lanhaiping at gmail.com
Sun Dec 7 14:22:16 CET 2008


Hi,
you can make confirmation of your guess by checking
the outdir you set in the input file.
And please  give your affiliation.

regards,

On Sun, Dec 7, 2008 at 6:56 PM, Weiguang Chen <chenweiguang82 at gmail.com>wrote:

> Thank you all.
>  I have fixed the problem by restarting it completely( create a new
> fold) . I guess the temp files are changed in nscf running when I stop
> the calculation manually. So PWscf can not find the complete temp
> files when I run nscf again.
>
> ChenWeiguang
>
> On Sun, Dec 7, 2008 at 4:40 PM, vega lew <quantumdft at gmail.com> wrote:
> >
> > >      from davcio : error #        10
> > >      error while reading from file
> >
> > I used to encounter this problem during the nscf calculation. I solve the
> problem by adding the " wf_collect=.true." in the scf input file. Then make
> sure the prefix and outdir the same as the scf during the nscf calculations.
> >
> > hope helps
> >
> > vega
> >
> > On Sun, Dec 7, 2008 at 2:12 AM, Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> wrote:
> >>
> >> Dear Weiguang,
> >>
> >> --- On Sat, 12/6/08, Weiguang Chen <chenweiguang82 at gmail.com> wrote:
> >>
> >> Actually, there are 2 issues from your question.
> >>
> >> 1.
> >> >      c_bands:  1 eigenvalues not converged
> >>
> >> This one is harmless, and it is not connected with the message you
> obtained. For this one please read Users Guide, Troubleshooting.
> >>
> >> 2.
> >> >      from davcio : error #        10
> >> >      error while reading from file
> >>
> >> As you can see the program  tells you that something is wrong with
> inut/output files, as corrupted files, full disk. etc.
> >> So, you can restart your job. If the error still exists, check whether
> your hard disk is full or you do not share a filname.
> >>
> >> Please provide your affiliation.
> >>
> >> 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
> >>
> >>
> >> -
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> >
> ==================================================================================
> > Vega Lew ( weijia liu)
> > PH.D Candidate in Chemical Engineering
> > State Key Laboratory of Materials-oriented Chemical Engineering
> > College of Chemistry and Chemical Engineering
> > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> >
> ******************************************************************************************************************
> > Email: vegalew at gmail.com
> > Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
> Nanjing, Jiangsu, China
> >
> ******************************************************************************************************************
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Best Wishes
> ChenWeiguang
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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