BSE calculation

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

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8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

Re: BSE calculation

Post by 8813204602 » Sat Apr 16, 2022 10:27 am

Dear Daniele,

I did the GW band structure calculation using Yambo 4.5.1. Now that I want to do the BSE calculation with Yambo 5.0.3, it cannot read the ndb.QP database and the calculation stops with the following error:
<
---> P1: [WARNING]Wrong serial number for ./GW-all-BZ-kpoint21.out/ndb.QP
P1: [ERROR] STOP signal received while in[06] External/Internal QP corrections
P1: [ERROR] Reading File ./GW-all-BZ-kpoint21.out/ndb.QP; Variable PARS; NetCDF: Index exceeds dimension bound
Is there a way to calculate BSE with Yambo 5.0.3 using the ndb.QP database obtained from Yambo 4.5.1 or do I have to calculate GW band structure again with Yambo 5.0.3?

Thanks and Regards,
Mitra Helmi
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: BSE calculation

Post by Daniele Varsano » Mon Apr 18, 2022 4:39 pm

Dear Mitra,
in principle, you could read the ndb.QP database using the ncdump command, and then generate a database using the ypp utility.
Anyway, if the calculation is not too heavy I suggest you to repeat the GW calculation with the updated code.
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/

8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

Re: BSE calculation

Post by 8813204602 » Thu May 26, 2022 9:37 am

Dear Daniele,

Is it possible to use the ndb.QP database obtained from a GW calculation for a BSE calculation with a lower k point grid, for example, the output of a GW calculation with 21*21*1 grid for a BSE calculation with 15*15*1 grid?

Thanks and Regards,
Mitra
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: BSE calculation

Post by Daniele Varsano » Thu May 26, 2022 3:14 pm

Dear Mitra,

Unfortunately, it is not possible, as the two grids are different.
What you can do is an interpolation of the QPs in the larger grid and generate by hand a QP database for the smaller grid using ypp, but probably it is easier to calculate the QP correction for the new grid, or if possible, use a scissor/stretching operator with parameters extracted from the QP you
have already calculated.
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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