[Pw_forum] band calculation

[ehsan targholi]

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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