bandstructure

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

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

bandstructure

Post by samaneh » Tue Oct 06, 2015 8:35 am

Dear Developers,
I run yambo -g n -p p and now I am interested
to do ypp -s b and also bse calculations
but is that possible to do first ypp -s b for the generated output of yambo -g n -p p
with removing time reversal symmetry
and then for the same file
do bse calculations using G0W0 database (E<SAVE/QP.db)??
I mean does the ypp change the SAVE file
which I can not use it again for bse calculations?
Best
S. Ataei, PhD student, 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: bandstructure

Post by Daniele Varsano » Tue Oct 06, 2015 10:49 am

Dear Samaneh
ypp it is meant for post processing sobit does not change at all the databases. You can do the bse calculations and band interpolation in the order you prefer.
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/

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

Re: bandstructure

Post by samaneh » Tue Oct 06, 2015 1:12 pm

Thank you Daniele.
S. Ataei, PhD student at University of Tehran, Iran.

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