[Pw_forum] band calculation

[Ajit Kumar Jena]

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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