[Pw_forum] symmetry operation # not compatible with FFT grid

[Eyvaz Isaev]

Dear Subhradip,

In general, you have been replyed by Lorenzo, and
Miguel. Thanks them!

I can just add that if you usually get rid of the
message, you have correct number of symmetry elements
which results in smaller number of k-points and, of
course, faster convergence.

Bests,
Eyvaz.

--- Subhradip Ghosh <subhra at iitg.ernet.in> wrote:

> 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)
> >>
> >
>
************************************************************************
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> >
>
-------------------------------------------------------------------
> > 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)
>
************************************************************************
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
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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