[Pw_forum] split q for electron-phonon coupling calculations
Dal Corso Andrea
dalcorso at sissa.it
Wed Oct 6 10:38:54 CEST 2010
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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--
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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