KSS Format for Quasi Particle Eigenenergies and -functions

Questions and doubts about the spin-dependent version of Yambo.

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KSS Format for Quasi Particle Eigenenergies and -functions

Postby vitoversace » Thu Mar 13, 2014 9:39 pm

Dear all

Ist there any possibility in ABINIT to get quasi particle eigenenergies
and eigenfunctions after GW calculation in KSS format file
like ground state calculation in order to use it later as an input file for Yambo ?

So a plan like this : after running ground state calculation in abinit :
0) Do a GW calculation
1) QPS.kss file from Abinit for a gw calculation typ = 27 which is cohsex
2) yambo -F QPS.kss to get Yambo format QPS.yambo
3) run a G0W0 approximation on this QPS.yambo to get finally cohsex + G0W0
4) run a BSE based on COHSEX + G0W0 eigenenergies and eigenfunctions

So this would be a good procedure for transition metal oxides optical spectra calculations i think, but the point is how to get QPS file in abinit in KSS Format in order to be able to be parsed by Yambo ???
Bests
Last edited by vitoversace on Fri Mar 14, 2014 4:16 pm, edited 1 time in total.
Vito Versace
PhD student
University of York
vitoversace@yahoo.com
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Re: KSS Format for Quasi Particle Eigenenergies and -functio

Postby Daniele Varsano » Fri Mar 14, 2014 10:14 am

Dear Vito,
I understand the procedure you plan to do. This can be done entirely with yambo, but the cohsex wavenction part is still under testing and I cannot make a prevision when it will be released in the GPL version. Anyway in line of principle it can be done as you plan, as I told you in the other post there is not problem for the QP energy. How to produce the QP wavefunciotn in KSS format, I do not know if it is implemented, it is something that you need to ask to the abinit people.
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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