Unable to generate input for BSE calculation

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

Post Reply
202321070091
Posts: 12
Joined: Mon May 06, 2024 1:05 pm

Unable to generate input for BSE calculation

Post by 202321070091 » Mon May 06, 2024 1:21 pm

Dear all,
When I was working on the tutorial "How to treat low dimensional systems" and reached the step of "Use the truncated coulomb potential in a BSE calculation", I executed the command $ yambo - J 2D_WR_WC - F yambo_BSE. in - r - o b - p p - y d - k sex - V all. The previous steps have been fine. But the input file generated was GW0. How can I solve this problem? The reference tutorial website is: https://www.yambo-code.eu/wiki/index.ph ... al_systems
Yours Sincerely, Wangqi
yambo_BSE.txt
You do not have the required permissions to view the files attached to this post.
WangQi
YanShan University

User avatar
Daniele Varsano
Posts: 4047
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Unable to generate input for BSE calculation

Post by Daniele Varsano » Tue May 07, 2024 3:03 pm

Dear WangQi,

you should avoid setting the "-p p" option that trigger the GW calculation. It is a reminiscence of the old syntax and I'm going to correct in the wiki.

>yambo -r -o b -y d -k sex -X p -V all

will generate the bse input file.

Please note, -X p is meant if you have already calculated the screening in pp approximation for the GW, i.e. if you already have the ndb.pp* files, otherwise use -X s so that Yambo will compute the static screening which is needed for the BSE.

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/

202321070091
Posts: 12
Joined: Mon May 06, 2024 1:05 pm

Re: Unable to generate input for BSE calculation

Post by 202321070091 » Tue May 07, 2024 3:30 pm

Dear Daniele,
Thank you for your help. I have successfully generated the input file for BSE. But when I was calculating G0W0-PPA, the input file generated was "r-2D_WR_WC_HF_and_locXC_gw0_dyson_rim_cut_em1d_ppa_el_el_corr" instead of "r-2D_WR_WC_em1d_ppa_HF_and_locXC_gw0_rim_cut" as mentioned in the tutorial, Is this correct?
Yours sincerely, WangQi
You do not have the required permissions to view the files attached to this post.
WangQi
YanShan University

User avatar
Daniele Varsano
Posts: 4047
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Unable to generate input for BSE calculation

Post by Daniele Varsano » Wed May 08, 2024 3:06 pm

Dear WangQi,
yes that's correct. It is just a matter of Yambo release.

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/

Post Reply