GW0 or G0W0 band gap

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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lyzhao
Posts: 57
Joined: Tue May 31, 2016 8:02 am

GW0 or G0W0 band gap

Post by lyzhao » Sat Feb 15, 2025 3:34 am

Dear all,
I want to confirm whether Yambo produces GW0 or G0W0 band gap.
The file name 'r-gw_qp...' means gw0, but in this file, it shows

Code: Select all

[09.01] G0W0 (W PPA)
  ====================


gw_qp.in and r-gw_qp.. files are attached.

Best regards.
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Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: GW0 or G0W0 band gap

Post by Daniele Varsano » Sat Feb 15, 2025 10:33 am

Dear Youzhao,

the input file you posted is a G0W0 calculation. The command-line -gw0 is meant for one shot gw.
If you are interested in eigenvalue self-consistency, you can have a look at this example:
https://wiki.yambo-code.eu/wiki/index.p ... alues_only

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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