I am using espresso 5.0.3. Thanks, Sridhar
On Fri, Mar 7, 2014 at 1:30 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote: > Code version? P. > > On Thu, 2014-03-06 at 23:36 +0530, Sridhar Sadasivam wrote: > > Hello, > > > > > > I am working on an electron-phonon coupling calculation of a large > > system (30 atoms). At each q-point I will have 30 x 3 = 90 irreducible > > representations. This will take a lot of computer time and I expect > > that my calculation will be interrupted (due to max wall time > > limitations in the computing cluster I use). So I will need to restart > > the calculation many times. > > > > > > To test if everything runs fine, I tried to run an electron-phonon > > coupling calculation on a simple 1 atom system. For a particular > > q-point I had 2 irreducible representations and I interrupted my > > calculation after the self-consistent calculation for the 1st > > representation. I then restarted the calculation setting "recover > > = .true.". The calculation starts with the 2nd representation and > > seems to complete, but the electron-phonon linewidths are wrong, i.e., > > the results don't match the results I get when I run without any > > interruption. The phonon frequencies are correct in the interrupted > > calculation but the electron-phonon results are not. For some reason, > > restarting an interrupted ph.x calculation does not give the correct > > results for electron-phonon coupling. > > > > > > Does anyone know how I can resolve this issue? This is crucial as I > > will not be able to run the large system (30 atoms) without having to > > restart many times. > > > > > > I would really appreciate if someone could help me out on this. Please > > let me know if my question isn't clear and I can attach output files > > as well. > > Regards, > > Sridhar > > Purdue University, > > USA > > > > > > > > > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140307/8f33a25d/attachment.html