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

[Weiguang Chen]

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
>>
>>
>> -
>>
>>
>>
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>
>
>
> --
> ==================================================================================
> 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
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>
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--
Best Wishes
ChenWeiguang