dielectric function

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

Post Reply
fatimazahra
Posts: 52
Joined: Mon Oct 28, 2013 10:15 am

dielectric function

Post by fatimazahra » Mon Dec 16, 2013 2:56 am

Hi
I used yambo -o c for dielectric function, in the output, I found a lot of file o.esp, but i don't know, which file should be used to indicate interband transition?
thanks
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com

User avatar
Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: dielectric function

Post by Daniele Varsano » Mon Dec 16, 2013 11:00 am

Dear Fatima,
you should have a number of o.eps* as many q points you asked in input. If you are interested in absorption you have to look at the q=0 which is the first one: o.eps_q1*. Idf you are not interested to the eps at finite q, you can set in input:

Code: Select all

% QpntsRXp
 1 | 1 |                     # [Xp] Transferred momenta
%
in this way only the q=0 will be calculated and your calculations will be Nq times faster.
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/

fatimazahra
Posts: 52
Joined: Mon Oct 28, 2013 10:15 am

Re: dielectric function

Post by fatimazahra » Wed Dec 18, 2013 3:08 pm

Dr Danielen
i'm interesting to transtion interband, when I look juste at the q=0, i don't know what happened at the other points.
Thanks a lot for your help.
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com

Post Reply