bse input file

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

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samaneh
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

bse input file

Post by samaneh » Mon Sep 15, 2014 4:22 pm

Dear developers,
I run yambo -o b -k sex -y d to do bse calculations
but there are not some parameters which included in the documentation
like KfnQP_E or KfnQP_Wv
etc. Is it important to write them in the generated input file by the
yambo -o b -k sex -y d ???

Best
S. Ataei, University of Tehran
S. Ataei, PhD student at University of Tehran, Iran.

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: bse input file

Post by Daniele Varsano » Mon Sep 15, 2014 4:34 pm

Dear S. Atei,
they are variables that appear if you ask for increasing verbosity.
e.g: yambo -o b -k sex -y d -V qp
as reported in the documentation
Here you can find a list of the verbosity level. Using -V all you will activate all the variables.
If they are important, it depends what you want to do. KfnQP_E has to be set if you are planning to add the QP corrections using a scissor operator, otherwise if you want to read them from a previous GW calculation you need to use KfnQPdb. KfnQP_Wv it is not used in BSE calculation.

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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