Re: [Pw_forum] from read_wfc : error # 29 cannot open restart file for reading

2018-01-17 Thread Paolo Giannozzi 
You cannot restart from an interrupted run unless
1. you specify in input a maximum cpu time (variable "max_seconds") after
which the code stops,
   or
2. you stop the run by creating a file $prefix.EXIT in directory "outdir/"

Paolo

On Wed, Jan 17, 2018 at 4:54 PM, 杨海龙  wrote:

> Dear all,
> I have a problem with vc-relax calculation with qe-6.2, when the
> calculation time exceeds the limitation time of clusters, the calculation
> ends without  wfc.dat files, then it can't calculate with restart and shows
> the error message " from read_wfc  : error # 29cannot open restart file
> for reading". Thanks for your any suggestions.
> --
> Best regards,
>
> Hailong YANG (Ph.D. Candidate)
> Matière Condensee et Nanosciences, Madirel
> Physique et Sciences de la Matière-352
> Aix-Marseille Université
> ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille, France
> Tél: +33(0)6 31 62 32 05 <+33%206%2031%2062%2032%2005>
> E-mail:hailong.y...@etu.univ-amu.fr
>
> ___
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> Pw_forum@pwscf.org
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] from read_wfc : error # 29 cannot open restart file for reading

2018-01-17 Thread 杨海龙 
Dear all,
I have a problem with vc-relax calculation with qe-6.2, when the calculation 
time exceeds the limitation time of clusters, the calculation ends without  
wfc.dat files, then it can't calculate with restart and shows the error message 
" from read_wfc  : error # 29cannot open restart file for reading". Thanks 
for your any suggestions.
--

Best regards,


Hailong YANG (Ph.D. Candidate) 
Matière Condensee et Nanosciences, Madirel
Physique et Sciences de la Matière-352 
Aix-Marseille Université
ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille, France
Tél: +33(0)6 31 62 32 05 
E-mail:hailong.y...@etu.univ-amu.fr___
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Re: [Pw_forum] how to fix cellside

2018-01-17 Thread Saif Ullah 
Or you can take a look at

cell_dofree tag

Regards

Saif Ullah
Departamento de Física
Instituto de Ciências Exatas - ICE
Universidade Federal de Juiz de Fora - UFJF
Juiz de Fora - MG - Brazil - CEP 36036-330
sul...@fisica.ufjf.br
Cell# +55 32 9110-7851
https://www.researchgate.net/profile/Saif_Ullah41

On Tue, Jan 16, 2018 at 5:13 AM, Maxim Arsentev  wrote:

>  Dear Quantum-Espresso users and developers,
>
> I need to fix cell side during geometry optimization in espresso. How it
> can be done?
>
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
>
>
>
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Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 14

2018-01-17 Thread Anuja Chanana 
Hi,
The message was posted after trying.




Thanks and Regards
Dr. Anuja Chanana
Research Associate
Materials Theory Lab - Prof. Umesh Waghmare
Theoretical Sciences Unit,
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur Bangalore-560064
an...@jncasr.ac.in
https://www.researchgate.net/profile/Anuja_Chanana


>
> > Message: 6
> > Date: Tue, 19 Dec 2017 13:57:09 +0530
> > From: Anuja Chanana 
> > Subject: [Pw_forum] Merging output files
> > To: pw_forum@pwscf.org
> > Message-ID:
> >  > a...@mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear QE,
> > Is there a way to merge various output files in espresso and observe the
> > results of the merged output file in Xcrysden?
> >
> > Looking forward to a reply.
> >
> > Thanks and Regards
> > Dr. Anuja Chanana
> > Research Associate
> > Jawaharlal Nehru Centre for Advanced Scientific Research,
> > Jakkur Bangalore-560064
> >
> >
> >
> >
> >
> >  Sent with Mailtrack
> >  > ndnaehgpjlnokgebbaldlmgkapkpjkkb?utm_source=gmail&utm_
> > medium=signature&utm_campaign=signaturevirality>
> > -- next part --
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171219/
> > b50f4820/attachment-0001.html
> >
> > --
> >
>
>
> >
> > Message: 8
> > Date: Tue, 19 Dec 2017 11:17:32 +0100
> > From: Lorenzo Paulatto 
> > Subject: Re: [Pw_forum] Merging output files
> > To: PWSCF Forum 
> > Message-ID:
> >  > gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > cat file1 file2 > file_merged
> >
> > Kind regards
> >
> > --
> > Lorenzo Paulatto
> > Written on a virtual keyboard with real fingers
> >
> > On Dec 19, 2017 10:14, "Anuja Chanana"  wrote:
> >
> > > Dear QE,
> > > Is there a way to merge various output files in espresso and observe
> the
> > > results of the merged output file in Xcrysden?
> > >
> > > Looking forward to a reply.
> > >
> > > Thanks and Regards
> > > Dr. Anuja Chanana
> > > Research Associate
> > > Jawaharlal Nehru Centre for Advanced Scientific Research,
> > > Jakkur Bangalore-560064
> > >
> > >
> > >
> > >
> > >
> > >  Sent with Mailtrack
> > >  > ndnaehgpjlnokgebbaldlmgkapkpjkkb?utm_source=gmail&utm_
> > medium=signature&utm_campaign=signaturevirality>
> > >
> > > ___
> > > Pw_forum mailing list
> > > Pw_forum@pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> > >
> > -- next part --
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171219/
> > c5c230d8/attachment-0001.html
> >
> > --
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > End of Pw_forum Digest, Vol 125, Issue 13
> > *
> >
> -- next part --
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20171220/
> 1530293a/attachment-0001.html
>
> --
>
> Message: 8
> Date: Wed, 20 Dec 2017 13:28:06 +0530
> From: Anuja Chanana 
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 13
> To: pw_forum@pwscf.org
> Message-ID:
>  gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thanks.
> Is it possible to read merged two output files in Xcrysden?
> Looking forward to a reply.
>
>
>
>
>
>
>
> >8. Re: Merging output files (Lorenzo Paulatto)
> >
> >
> > Message: 6
> > Date: Tue, 19 Dec 2017 13:57:09 +0530
> > From: Anuja Chanana 
> > Subject: [Pw_forum] Merging output files
> > To: pw_forum@pwscf.org
> > Message-ID:
> >  > a...@mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear QE,
> > Is there a way to merge various output files in espresso and observe the
> > results of the merged output file in Xcrysden?
> >
> > Looking forward to a reply.
> >
> > Thanks and Regards
> > Dr. Anuja Chanana
> > Research Associate
> > Jawaharlal Nehru Centre for Advanced Scientific Research,
> > Jakkur Bangalore-560064
> >
> >
> >
> >
> >
> >
> >
> >
> > Message: 8
> > Date: Tue, 19 Dec 2017 11:17:32 +0100
> > From: Lorenzo Paulatto 
> > Subject: Re: [Pw_forum] Merging output files
> > To: PWSCF Forum 
> > Message-ID:
> >  > gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > cat file1 file2 > file_merged
> >
> > Kind regards
> >
> > --
> > Lorenzo Paulatto
> > Written on a virtual keyboard with real fingers
> >
> > On Dec 19, 2017 10:14, "Anuja Chanana"  wrote:
> >
> > > Dear QE,
> > > Is there a way to merge various output files in espresso and observe
> the
> > > results of the merged output file in Xcrysden?
> > >
> > >