Dear Andrea,<br><br>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. <br> <br>Best regards,<br><br>Mithra Chan<br>
<br><div class="gmail_quote">2010/10/6 Dal Corso Andrea <span dir="ltr"><<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div>On Wed, 2010-10-06 at 10:25 +0200, Mithra Chan wrote:<br>
> Hello, everyone,<br>
><br>
> I am trying splitting q points for electron-phonon coupling<br>
> calculations on a computer cluster. Though jobs were finished after<br>
> successful running, I was not given by file elph$qpoint . I did these<br>
> calculations on example07 as follows:<br>
> 1) a electronic scf calculation on a very dense k mesh with<br>
> la2f=.true.,<br>
> 2) a scf calculation on a medium k mesh without la2f,<br>
> 3) split q point using following INPUT.<br>
><br>
> Electron-phonon coefficients for Al<br>
> &inputph<br>
> tr2_ph=1.0d-12,<br>
> prefix='al',<br>
> amass(1)=26.98,<br>
> outdir='$OUTDIR',<br>
> fildyn='al.dyn',<br>
> ldisp=.true.,<br>
> nq1=4, nq2=4, nq3=4<br>
> start_irr=0,<br>
> last_irr=0,<br>
> /<br>
><br>
> 4) copy file $prefix.a2Fsave, $prefix.wfc*, $prefix.dyn0, and _ph0<br>
> $prefix.phsave(including both data-file.xml and data-file.xml.$qpoint)<br>
> to corresponding sub-job. Then a ph.x run for electron-phonon coupling<br>
> using following INPUT.<br>
><br>
> phonons of al<br>
> &inputph<br>
> tr2_ph=1.0d-12,<br>
> nq1=4, nq2=4, nq3=4<br>
> amass(1)=26.98,<br>
> prefix='$prefix'<br>
> start_q=$i,<br>
> last_q=$i,<br>
> recover=.true.,<br>
> outdir='$INDIR/$i',<br>
> fildyn='$prefix.dyn',<br>
> fildvscf='$prefix.dv',<br>
> elph=.true.,<br>
> trans=.true.,<br>
> ldisp=.true.,<br>
> /<br>
><br>
> 5) a run of ph.x by setting trans=.false.<br>
><br>
> Though the job runs successfully, it does not give me the file elph<br>
> $qpoint. Having browsed the source code, the PH should produce files<br>
> elph$qpoint when elph=.true.<br>
> Any suggestion would be appreciated.<br>
><br>
<br>
</div></div>The automatic split of the q points is not yet implemented for el-ph<br>
calculation. So you cannot split the q points in this way. You have to<br>
prepare many single q inputs of ph.x with ldisp=.false., giving the q<br>
point in input.<br>
<br>
Andrea<br>
<div><br>
> Thanks a lot.<br>
><br>
> Mithra Chan<br>
><br>
> --<br>
> Dr. Mithra Chan,<br>
> Department of Physics, National University of Singapore, Singapore<br>
> <a href="mailto:chan.mithra@gmail.com" target="_blank">chan.mithra@gmail.com</a><br>
><br>
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<br>
--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a><br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Dr. Mithra Chan,<br>Department of Physics, National University of Singapore, Singapore<br><a href="mailto:chan.mithra@gmail.com" target="_blank">chan.mithra@gmail.com</a><br>
<br>