[Pw_forum] band calculation

[Andrea Dal Corso]

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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-- 
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