[Pw_forum] band calculation

[ehsan targholi]

thank you  Prof. Andrea Dal Corso for your reply



On Wed, Feb 5, 2014 at 7:24 PM, Ajit Kumar Jena <jenapsi at gmail.com> wrote:

> Thank you Prof. A. D. Corso for your informative reply.
>
>
> Thanks & Regards,
> Ajit
>
>
> On Wed, Feb 5, 2014 at 1:55 PM, Andrea Dal Corso <dalcorso at sissa.it>wrote:
>
>>
>> On Wed, 2014-02-05 at 07:18 +0530, Ajit Kumar Jena wrote:
>> > Ehsan,
>> >            Lastly, i would like to suggest you one thing. You may
>> > follow these steps.
>> >
>> >
>> > 1)  Clean your previous compiled thing :  to do this, go to your
>> > espresso-5.0.2 directory. Then, run command:
>> >
>> >
>> >
>> >
>> > make clean
>> >
>> >
>> >
>> > 2) As I told earlier , go to espresso-5.0.2/PP/src/bands.f90. There,
>> > you exchange the positions of these two lines :
>> > IF (gamma_only) CALL errore('bands','gamma_only case not
>> > implemented',1)
>> >
>> >
>> > And
>> >
>> >
>> >  CALL read_file()
>> >
>> > 3) Now reinstall your quantum espresso.
>> >
>>
>> Please note that this problem has been corrected in QE 5.0.3,
>> together with other problems. From 5.0.3 instruction:
>>
>> * You need an unmodified 5.0.2 version of Quantum ESPRESSO, that
>> includes PHonon as well
>> * Go into the root directory (e.g. "espresso-5.0.2/")
>> * Download the patch (e.g. as "espresso-5.0.2-5.0.3.diff")
>> * patch the distribution:
>>   patch -p1 < espresso-5.0.2-5.0.3.diff
>> * See file Doc/release-notes for fixed bugs
>>
>>
>> HTH,
>>
>> Andrea
>>
>>
>>
>> > Thanks and Regards,
>> > Ajit
>> >
>> >
>> >
>> >
>> >
>> > On Tue, Feb 4, 2014 at 11:41 PM, ehsan targholi <targholi at gmail.com>
>> > wrote:
>> >         Dear Masoud & Ajit
>> >
>> >         thank you for your reply.
>> >
>> >
>> >
>> >         i tried to do any thing that you say but this error still
>> >         there.
>> >
>> >         what i can do to solve this problem.
>> >
>> >
>> >         best regard
>> >
>> >
>> >         On Tue, Feb 4, 2014 at 7:37 AM, Ajit Kumar Jena
>> >         <jenapsi at gmail.com> wrote:
>> >                 Dear Ehsan,
>> >                            I had the same issue. You just go to
>> espresso-5.0.2/PP/src/bands.f90.There you swap the lines:
>> >
>> >                   IF (gamma_only) CALL errore('bands','gamma_only case
>> not
>> >                 implemented',1)
>> >
>> >
>> >                 And
>> >
>> >
>> >                  CALL read_file()
>> >
>> >                 Then, do configuration and compilation again. It worked
>> for me.
>> >
>> >                 Thanks & Regards,
>> >                 Ajit
>> >
>> >
>> >                 On Tue, Feb 4, 2014 at 2:20 AM, ehsan targholi
>> >                 <targholi at gmail.com> wrote:
>> >
>> >                         hi
>> >
>> >                         i want to obtain band structure. i use of this
>> >                         method:
>> >
>> >                         scf->nscf->bands
>> >
>> >                         is right my method?
>> >
>> >                         when i do this way the bands calculation give
>> >                         this error:
>> >
>> >                          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >                         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >                              Error in routine bands (1):
>> >                              gamma_only case not implemented
>> >                          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >                         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >
>> >                              stopping ...
>> >
>> >                         please help me to solve this problem.
>> >
>> >
>> >                          best regard
>> >
>> >                         ehsan
>> >
>> >                         graduate student of iust
>> >
>> >
>> >
>> >
>> >                         _______________________________________________
>> >                         Pw_forum mailing list
>> >                         Pw_forum at pwscf.org
>> >                         http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> >
>> >                 _______________________________________________
>> >                 Pw_forum mailing list
>> >                 Pw_forum at pwscf.org
>> >                 http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> >         _______________________________________________
>> >         Pw_forum mailing list
>> >         Pw_forum at pwscf.org
>> >         http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> --
>> Andrea Dal Corso                    Tel. 0039-040-3787428
>> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
>> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140205/7f0867a7/attachment.html>