Can I give a negative scissor operator for the GW energy band ?

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

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shan dong
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Can I give a negative scissor operator for the GW energy band ?

Post by shan dong » Mon Apr 25, 2022 2:36 pm

Dear all,
I want to solve BSE on the basis of the calculated GW band, but the calculated GW band gap is a little large. Can I cite the GW database and add a negative scissor operator at the same time by setting "KfnQPdb" and "KfnQP_E" ?
Many thanks~!
yifei liu
PhD student
Beijing Institute of Technology,China

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Daniele Varsano
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Re: Can I give a negative scissor operator for the GW energy band ?

Post by Daniele Varsano » Tue Apr 26, 2022 9:07 am

Dear Shan Dong,

in principle, yes, but I never tried so I do not know if the code can get confused. You can have a try, then it is easy to inspect if it worked correctly by inspecting the non-interacting spectrum.
If it does not work, Probably is safer to assign KfnQP_E only according to what you get from the GW calculation and the manual correction you want to apply.

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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