[Pw_forum] error: q not allowed

[Phillip Nyawere]

I am working on the same now and I think your title should read 'phonons for
mnas' and prefix to be 'PHmnas'
Nyawere

On Wed, Aug 4, 2010 at 12:41 PM, eli <elahe_afrodit at yahoo.com> wrote:

>
>
> Elahe Teimouri
> Computational Condensed Matter Research Lab
> Physics Department, Isfahan University of Technology, Isfahan, Iran
> Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746
>
>
>
>
> dear Karthik
>
> I had visited<http://www.democritos.it/pipermail/pw_forum/2006-July/004534.html>
> first solution of Prof. Eyvaz:
>
> 1) use >v3.0 where you can directly put  nq1, nq2, nq3
> and everything will go smoothly
>
>  I used espresso-4.0.5. and my input is
>
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='MnAs',
>   ldisp=.true.,
>   nq1=1 , nq2=1 , nq3=8
>   amass(1)=54.938,
>   amass(2)=74.922,
>   outdir='/home/teimouri/scratch/scf4' ,
>   fildyn='MnAs.dyn',
>  /
> but there was error yet?
>
> I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from init : error #         1
>       q not allowed
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> I did some phonons on a 1x1x8 grid and my input is
>  &input
>    fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc'
>  /
>  Plz give me some suggestion
>  on how to correct this error.
> Best Regards.
>
> Elahe Teimouri
> Computational Condensed Matter Research Lab
> Physics Department, Isfahan University of Technology, Isfahan, Iran
> Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746
>
>
>
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>
>


-- 
Phillip W. Otieno Nyawere,
International Center for Theoretical Physics, ICTP,
Strada Costriera, 11 - 34014,
Galileo Guest House,
Trieste,
Italy.
Tel +393382213805
pnyawere at gmail.com, potieno at kabarak.ac.ke

The battle belongs to the Lord.
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