[Pw_forum] band calculation

[ehsan targholi]

Dear Ajit
thanks a lot for your good reply
my problem is solved by your instruction.



On Wed, Feb 5, 2014 at 5:18 AM, Ajit Kumar Jena <jenapsi at gmail.com> 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.
>
>
>
> 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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