[Pw_forum] Problems with interrupted electron-phonon coupling calculation

[Sridhar Sadasivam]

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
> >
> >
> >
> >
> >
> >
> >
> >
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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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