[Pw_forum] band calculation

[Ajit Kumar Jena]

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.


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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>>> Pw_forum mailing list
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>>>
>>
>>
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>
>
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