KfnQP_E variable

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

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damao4361556
Posts: 39
Joined: Wed Dec 16, 2015 8:11 pm

KfnQP_E variable

Post by damao4361556 » Wed Dec 23, 2015 6:16 am

Dear Daniele

In order to apply the scissor operator when solving the BSE, I did the following steps:

1. yambo -b #calculate the screened Electron-electron interaction
2. yambo
3. yambo -o b -k sex -y h #solve the BSE
during this step, the generated yambo.in file doesn't contain the KfnQP_E variable, as known that this variable is necessary to apply the scissor operator. Do you know why?

I used the YAMBO version of 3.4.1 rev 3187

thanks
Wei Li
Institute of theoretical chemistry
Jilin University, PR China

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: KfnQP_E variable

Post by Daniele Varsano » Wed Dec 23, 2015 8:13 am

Dear Eric,
it is a variable that it is activated when asking for more verbosity:
see here:
By using:

Code: Select all

yambo -o b -k sex -y h -V qp
the variable will be present in the input.
Other option is to insert it by hand in your input file.
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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