bse diagonalization

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

bse diagonalization

Post by samaneh » Fri Sep 19, 2014 9:13 am

Hello developers,
I run yambo -o b -k sex -y d but I can't find the excitonic eigenstates in the output file!!
I've attached the need files would you please help me with this problem?
Best
S. Ataei, University of Tehran
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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: bse diagonalization

Post by Daniele Varsano » Fri Sep 19, 2014 9:17 am

Dear Samaneh,
you need to use the ypp utility.

Code: Select all

ypp -e s 
to look at eigenvalues ordered by increasing energy and intensity

Code: Select all

ypp -e a 
to generate input file to look at transition states involved in the excitation

Code: Select all

ypp -e w
to build up an excitonic wave function

All this is shown in the tutorials.

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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