[Pw_forum] error: q not allowed

[eli]

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  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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