[Pw_forum] symmetry operation # not compatible with FFT grid

[Subhradip Ghosh]

Dear Eyvaz,

Thanks. But, if I do not try to get rid of message, what could be the
consequences?

Subhradip



> Dear Subhradip,
>
> This is really FAQ in the forum. So, please, search
> the forum archive, and have a look at the users-guide
> in /DOC (Page 59 if PDF file, “warning: symmetry
> operation # N not allowed”)
>
> To get rid of this message you can choose manually
> nr1,nr2, nr3 in &system or increase ecutrho.
>
> Bests,
> Eyvaz.
>
> --- Subhradip Ghosh <subhra at iitg.ernet.in> wrote:
>
>> I am trying to run self-consistent calculations on a
>> heusler structure
>> with tetragonal distortion i.e. c/a=1.2. In the very
>> beginning I am
>> getting the following warnings:
>>
>>
>>  warning: symmetry operation #  2 not compatible
>> with FFT grid.
>>    0   1  -1
>>    1   0  -1
>>    0   0  -1
>>      warning: symmetry operation #  3 not compatible
>> with FFT grid.
>>    0  -1   1
>>    0  -1   0
>>    1  -1   0
>>      warning: symmetry operation #  4 not compatible
>> with FFT grid.
>>   -1   0   0
>>   -1   0   1
>>   -1   1   0
>>      warning: symmetry operation #  5 not compatible
>> with FFT grid.
>>
>> What could be the cause for this and how to get rid
>> of it? I ran
>> calculations with c/a=0.9 and c/a=1-the warning
>> didn't ocuur. But it is
>> coming up with c/a=1 and c/a=1.2.
>>
>> Subhradip
>>
>>
> ************************************************************************
>>               Dr. Subhradip Ghosh
>>               Assistant Professor
>>               Department of Physics
>>             Indian Institute of Technology
>>                Guwahati,Assam-781039
>>                     India
>>                E-mail:subhra at iitg.ernet.in
>>                Phone: +91 361 2582717(O)
>>                       +91 361 2584717(R)
>>                 Fax:  +91 361 2582749 (Physics)
>>                       +91 361 2690762 (General)
>>
> ************************************************************************
>>
>>
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>
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> IFM, Linkoping University, Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
>
>
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************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)
************************************************************************