yambo-4-0-2-bse calculations

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

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

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

yambo-4-0-2-bse calculations

Post by samaneh » Sat Mar 05, 2016 10:27 am

Dear Developers,
I run bse calculations with yambo-4-0-2 but it does not create any output
and there are two warnings at the end of the r_optics_bse file:

[05.04.01] Screened interaction header I/O
==========================================


[WARNING]Missing all or part of PP/Em1s DB

[WARNING]Bethe Salpter section skipped. Impossible to build the kernel.

I attached the input file also.
Thank you in advance.
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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: yambo-4-0-2-bse calculations

Post by Daniele Varsano » Mon Mar 07, 2016 9:53 am

Dear Samaneh,
indeed, the calculation of the screening is missing:
add the instruction to build up the screening in the command line to create the input:

Code: Select all

yambo -b -o eh -k sex -y ..... 
Adding the "-b" option you will have the "em1s" runlevel and the corresponding variable to set the screening (bands and Gblk).
If you have already calculated the screening (for instance at PP level for the GW) add the "-p p" option in the command line.

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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