[Pw_forum] split q for electron-phonon coupling calculations

[Mithra Chan]

Hello, everyone,

I am trying splitting q points for electron-phonon coupling calculations on
a computer cluster. Though jobs were finished after successful running, I
was not given by file elph$qpoint . I did these calculations on example07 as
follows:
1) a electronic scf calculation on a very dense k mesh with la2f=.true.,
2) a scf calculation on a medium k mesh without la2f,
3) split q point using following INPUT.

Electron-phonon coefficients for Al
 &inputph
  tr2_ph=1.0d-12,
  prefix='al',
  amass(1)=26.98,
  outdir='$OUTDIR',
  fildyn='al.dyn',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  start_irr=0,
  last_irr=0,
/

4) copy file $prefix.a2Fsave, $prefix.wfc*, $prefix.dyn0, and
_ph0$prefix.phsave(including both data-file.xml and data-file.xml.$qpoint)
to corresponding sub-job. Then a ph.x run for electron-phonon coupling using
following INPUT.

phonons of al
 &inputph
  tr2_ph=1.0d-12,
  nq1=4, nq2=4, nq3=4
  amass(1)=26.98,
  prefix='$prefix'
  start_q=$i,
  last_q=$i,
  recover=.true.,
  outdir='$INDIR/$i',
  fildyn='$prefix.dyn',
  fildvscf='$prefix.dv',
  elph=.true.,
  trans=.true.,
  ldisp=.true.,
/

5) a run of ph.x by setting trans=.false.

Though the job runs successfully, it does not give me the file elph$qpoint.
Having browsed the source code, the PH should produce files elph$qpoint when
elph=.true.
Any suggestion would be appreciated.

Thanks a lot.

Mithra Chan

-- 
Dr. Mithra Chan,
Department of Physics, National University of Singapore, Singapore
chan.mithra at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101006/e98fb0cd/attachment.htm