restart coarse grid calculation

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htakenak
Posts: 2
Joined: Wed May 26, 2021 5:48 pm
Affiliation: University of California, Santa Cru

restart coarse grid calculation

Post by htakenak »

Dear All,

I am running epw to calculate electron phonon matrix elements.

Before a calculation coarse grid is done, my job exceeds time limit in a cluster.

Is there a way to restart coarse grid calculation?

Thank you in advance.

Hiroyuki Takenaka

hpaudya1
Posts: 190
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: restart coarse grid calculation

Post by hpaudya1 »

Hi Hiroyuki,

I do not think a restart is possible at this stage, you need to have correctly written .epb (or epmatwp) files.

One thing you can avoid re-calculating the following when you re-run;
kmaps = .true.
and
wannierize = .false.
becaues you already have prefix.kmap, prefix.kgmap, prefix.ukk, and prefix.mmn files.

Best,
Hari Paudyal

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: restart coarse grid calculation

Post by hlee »

Dear Hiroyuki Takenaka:

I would like to add a few things to Hari's answers.

As he said, you can't restart calculations in the step of evaluation of e-ph vertex on coarse grids.

Regarding kmaps, this step doesn't require much time in the recent versions of EPW and more importantly, the input of kmaps will be removed in the next versions.
Regarding wannierize, you can reuse prefix.ukk files, but usually this step also doesn't require much time.

Sincerely,

H. Lee

htakenak
Posts: 2
Joined: Wed May 26, 2021 5:48 pm
Affiliation: University of California, Santa Cru

Re: restart coarse grid calculation

Post by htakenak »

Dear Hari and Lee,

Thank you for your comments.

Best regards,

Hiroyuki Takenaka

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