Unable to generate input for BSE calculation

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

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202321070091
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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
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WangQi
YanShan University

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Daniele Varsano
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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: 5
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
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WangQi
YanShan University

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Daniele Varsano
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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/

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