restart GW and BSE calculations with BerkeleyGW

[jmmo...@gmail.com]

Dear all.

I am just starting using the BerkeleyGW code and I would like to know if it is possible to restart a GW or BSE calculation that has to be interrupted due to limit in the wallclock time. The cluster I will use to perform my calculations has a limit of 24 hours and I expect the GW and BSE calculations will take much longer than this. 

Thank you for your time.

Best wishes,

Juliana Morbec

[Mauro Del Ben]

Hi Juliana,

For epsilon and sigma you can split the calculation over k and q point,

just submit the calculation for a subset of q point in epsilon and k point

in sigma, for epsilon you can use epsmat_merge.cplx.x to merge the various

q-points.

For bse and absorption you'll probably need to run each calculation in one

shot, but usually these are usually fast if you choose an appropriated number of

processes.

Best

-M

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[Juliana Morbec]

Dear Mauro.

Thank you very much for your help.

Best,

Juliana 

On Mon, Aug 6, 2018 at 9:34 PM Mauro Del Ben <mde...@lbl.gov> wrote:

Hi Juliana,

For epsilon and sigma you can split the calculation over k and q point,

just submit the calculation for a subset of q point in epsilon and k point

in sigma, for epsilon you can use epsmat_merge.cplx.x to merge the various

q-points.

For bse and absorption you'll probably need to run each calculation in one

shot, but usually these are usually fast if you choose an appropriated number of

processes.

Best

-M

On Mon, Aug 6, 2018 at 5:57 AM, <jmmo...@gmail.com> wrote:

Dear all.

I am just starting using the BerkeleyGW code and I would like to know if it is possible to restart a GW or BSE calculation that has to be interrupted due to limit in the wallclock time. The cluster I will use to perform my calculations has a limit of 24 hours and I expect the GW and BSE calculations will take much longer than this. 

Thank you for your time.

Best wishes,

Juliana Morbec

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Juliana Morbec, PhD

Research Associate - Prof. Kratzer's group

University of Duisburg-Essen, Germany

https://jmmorbec.wordpress.com/