[Pw_forum] split q for electron-phonon coupling calculations

[Mithra Chan]

Dear Andrea,

Thanks for you reply. You are right. It would be fine if we can have the
same feature as calculations of phonon since EPC calculations can be done
for a single mode.

Best regards,

Mithra Chan

2010/10/6 Dal Corso Andrea <dalcorso at sissa.it>

> On Wed, 2010-10-06 at 10:25 +0200, Mithra Chan wrote:
> > 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.
> >
>
> The automatic split of the q points is not yet implemented for el-ph
> calculation. So you cannot split the q points in this way. You have to
> prepare many single q inputs of ph.x with ldisp=.false., giving the q
> point in input.
>
> Andrea
>
> > Thanks a lot.
> >
> > Mithra Chan
> >
> > --
> > Dr. Mithra Chan,
> > Department of Physics, National University of Singapore, Singapore
> > chan.mithra at gmail.com
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
>
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>



-- 
Dr. Mithra Chan,
Department of Physics, National University of Singapore, Singapore
chan.mithra at gmail.com
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