[Pw_forum] electron-phonon calculation stucks
imoses87 at gmail.com
Thu Jul 27 11:51:09 CEST 2017
Electron-phonon calculation is very very expensive.
By my little experience, the problem may never be memory and your
calculation might not have necessarily 'stuck'.
Your system seems to be very huge and it would take a lot of time to run.
Mine is just 11 atoms and the second q-point was not completed after 48
hours of calculations on 96 processors.
So, the only way of handling such situation is to split your job either
along q-points, irreps or both.
There are examples on splitting in qe examples in case you are not familiar
On Thu, Jul 27, 2017 at 8:25 AM, Nadeem Natt <nadeemnatt1 at gmail.com> wrote:
> I am doing electron-phonon calculation for picene monoclinic crystal (72
> atoms). My calculation does not move forward after calculation of dynamical
> matrices for first q_point (0.0 0.0 0.0). It gets stuck at calculation of
> electron-phonon interaction. Is this because of memory requirements? Can I
> know how to calculate memory requirements for this? Thanks
> Muhammad Nadeem
> Sungkyunkwan University
> Pw_forum mailing list
> Pw_forum at pwscf.org
Isaiah Abu Moses
University of Ibadan,
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