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
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