[Pw_forum] symmetry operation # not compatible with FFT grid

[Eyvaz Isaev]

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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> 
> 
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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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