Continue a GW calculation

Run-time issues concerning Yambo that are not covered in the above forums.

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el16yz
Posts: 23
Joined: Mon Sep 23, 2019 4:34 pm
Location: United Kingdom

Continue a GW calculation

Post by el16yz » Tue Jun 09, 2020 3:10 pm

Dear Yambo users,

I use Yambo-4.5.1 to run a GW calculation. My project system is really large so that the calculation stops at the process of Dynamic Dielectric Matrix after running 48 hours. Is there any way to restart the calculation from where it stops? Thanks.

Best,
Yang
Yang Zhou
PhD student
University of Leeds
United Kingdom

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Daniele Varsano
Posts: 2723
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Continue a GW calculation

Post by Daniele Varsano » Tue Jun 09, 2020 4:01 pm

Dear Yang,
the calculation of the dielectric matrix is automatically restarted, i.e. the databases of the dielectric matrix are stored for each q point, when restarting they are read and the calculations continue for the remaining q points.

If the code stops during the GW convolution instead, it is not possible to restart and the solution is to run different calculations with few quasiparticle corrections (being careful of renaming them or redirecting in different directories). In the end it is possible to merge all the databases in a single one by using the ypp utility.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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