qusestions in ''BSE for 2D'' modular

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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WEIW
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Joined: Fri Nov 24, 2017 9:48 am

qusestions in ''BSE for 2D'' modular

Post by WEIW » Mon Nov 07, 2022 3:56 am

''Use the truncated coulomb potential in a BSE calculation''. in this section, I follow the instructions stirctly. But, when I type the command '$ yambo -J 2D_WR_WC -F yambo_BSE.in -r -o b -p p -y d -k sex -V all', the corresponding parameters do not appear, that is BSENGBlk,KfnQP_E,BSEBands,BEnSteps,WRbsWF are missing. how do I fix it?
Dr. LIU Hongling
School of Physics, Shandong University
Jinan, CHINA

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Daniele Varsano
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Re: qusestions in ''BSE for 2D'' modular

Post by Daniele Varsano » Mon Nov 07, 2022 8:19 am

Dear Liu,

the correct syntax is:
>yambo -o b -X p -k sex -r -y d

as "-p p" option triggers a gw calculation instead of a BSE.

you can type
> yambo -h
for input file command line help.

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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