[Pw_forum] Pw_forum Digest, Vol 60, Issue 7

[Stefano de Gironcoli]

Dear Sanjay D. Gupta

   please
    1) search the archive before asking questions that have been 
answered 1.000.000 times
    2) use an informative subject,... something better than a "reply to 
Digest" would help others when searching the archive ;-) or considering 
whether to read a  post and give an answer.
    3)  if you make a question read the reply

     in the specific case: please see section 5.0.0.20 of the user guide

>
>         5.0.0.20 /Warning: symmetry operation # N not allowed/
>
> This is not an error. If a symmetry operation contains a fractional 
> translation that is incompatible with the FFT grid, it is discarded in 
> order to prevent problems with symmetrization. Typical fractional 
> translations are 1/2 or 1/3 of a lattice vector. If the FFT grid 
> dimension along that direction is not divisible respectively by 2 or 
> by 3, the symmetry operation will not transform the FFT grid into itself. 

      you can overwrite the default values of grid dimensions (using 
nr1,nr2,nr3 in system namelist) to fit your needs.

    hope this helps,

    stefano


On 06/05/2012 10:06 AM, Sanjay D. Gupta wrote:
> ~Best Regards
> ...........................................................
> Sanjay D. Gupta
> Research Fellow
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, Mobile-9879666643
> email:guptasanjay_56 at yahoo.co.in
> ...........................................................
>
>
> On Tue, Jun 5, 2012 at 1:07 PM,<pw_forum-request at pwscf.org>  wrote:
>
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>> Today's Topics:
>>
>>    1. Re: question about the wrong point group symmetry operation
>>       recognized by pwscf (Lorenzo Paulatto)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Tue, 5 Jun 2012 08:24:20 +0200
>> From: Lorenzo Paulatto<lorenzo.paulatto at impmc.upmc.fr>
>> Subject: Re: [Pw_forum] question about the wrong point group symmetry
>>         operation recognized by pwscf
>> To: PWSCF Forum<pw_forum at pwscf.org>
>> Message-ID:
>>         <CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw at mail.gmail.com
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta<guptasanjay.56 at gmail.com
>>> wrote:
>>>       warning: symmetry operation #  3 not allowed.   fractional
>> translation:
>>>         0.5000000 -0.5000000  0.5000000  in crystal coordinates
>>>
>>>
>>> Dear Sanjay,
>> please see section 5.0.0.20 of the user guide.
>>
> Respected Sir,
> Thank you very much for quick reply.
> I agree that this warning not harmful to my calculation, however we are
> getting only symmetry recognition problem, earlier i have performed SnO2 in
> rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't
> happen. If is there any problem in my input file or i am missing something
> please also suggest me.
> With Kind Regards
>
> Sanjay
>
>
>> <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/>
>>
>> best regards
>>
>> --
>> Lorenzo Paulatto IdR @ IMPMC/CNRS&  Universit? Paris 6
>> phone: +33 (0)1 44275 084 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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