[Pw_forum] band calculation

[Ajit Kumar Jena]

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
> >
> >
> >
> >
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> >
> >
> >
> >
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> >
> >
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> >
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> --
> 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
>
>
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