[Pw_forum] Problems with interrupted electron-phonon coupling calculation

Paolo Giannozzi paolo.giannozzi at uniud.it
Fri Mar 7 09:00:17 CET 2014

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,
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 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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