[Pw_forum] on nosym=.true.

[Gabriele Sclauzero]

I don't see any point in doing a vc-relax with cell_dofree="z" for a slab with the surface plane perpendicular to the z axis (as it was in your first output file, if I understood correctly)... What's your real aim?


GS


Il giorno 25/nov/2010, alle ore 08.43, Mahmoud Payami ha scritto:

> Dear Stefano,
> Thank you. I followed your suggestion and it worked perfect.
> Cheers,
> mahmoud
> 
> 
>> Dear Mahmoud Payami,
>>  are you specifing calc='vc-relax' in the &control namelist ?
>>  otherwise the code will skip the CELL part.
>>  I thnk that one should specify cell_dofree="z" (with z into quotation 
>> marks)
>> 
>> stefano
>> 
>> Quoting Mahmoud Payami <mpayami at aeoi.org.ir>:
>> 
>>> Dear Eyvaz,
>>> Thank you very much for "cell_dofree" switch. I looked at INPUT_PW
>>> and added "cell_dofree=z" in the &CELL namelist but in the output
>>> file I noticed that it is ignored with the message:
>>> Warning: card &CELL ignored
>>> Warning: card    CELL_DOFREE=z ignored
>>> 
>>> Am I committing a mistake in using that?
>>> Bests,
>>> mahmoud
>>> 
>>>  If you mean changes only along Z-direction add cell_dofree=z. For
>>> ore info please  have a look at INPUT_PW,txt in /Doc.
>>> 
>>>  Bests,
>>>  Eyvaz.
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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