merged GW database and BSE

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

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burkzdemir
Posts: 91
Joined: Tue Sep 09, 2014 7:57 pm

merged GW database and BSE

Post by burkzdemir » Thu Aug 18, 2022 10:47 pm

Dear developers,

I merged the two GW qp databases with different k-points with ypp and then tried to run BSE but got the following error. My input file is attached.

[02.03.01] Screened interaction header I/O
==========================================


[WARNING]Missing all or part of PP/Em1s DB

[WARNING]Bethe Salpter section skipped. Impossible to build the kernel.
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Burak Ozdemir
Post-doc,
University of Nantes, France

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Daniele Varsano
Posts: 3926
Joined: Tue Mar 17, 2009 2:23 pm
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Re: merged GW database and BSE

Post by Daniele Varsano » Fri Aug 19, 2022 8:46 am

Dear Burak,
the problem is not related to the QP database, but to the fact, Yambo cannot find a database containing the screening which is needed for the BSE.
So either you have a previously calculated database (e.g. ndb.pp coming from GW calculation) either you calculate it from scratch (only static screening is needed).
In the first case be sure that the ndb.pp is contained in the SAVE directory or in a directory you indicated with the -J option when launching yambo, in the second option you need to add (-X s) when preparing the input and setting the corresponding variable for the screening in the input file.

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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