LOPTICS=true

Message

giacomo giorgi · #1 Post by **giacomo giorgi** » Tue Dec 06, 2011 5:48 am

Dear All,
I would like to decompose the total absorbance I get with my calculations for optical properties (LOPTICS=true)

I read in the forum about the optics.F program by Prof Furthmueller. But I also read it was for previous versions of VASP (4.6)

I am using the 5.2.8 version and specifying

ICHARG= 11
LOPTICS=.TRUE.
NBANDS=220
NEDOS=2500
NPAR = 1
( I just report the tags of interest for such calculation)

then I get the OPTIC binary file.

How to read it?
Separately, in the OUTCAR I get both the imaginary part and real one of the dielectric function.
Of course I can plot this latter information, but I wonder if more specifically it is possible to plot a single contribution to the total dielectric constant, i.e. valence->conduction or similar ones

Very best,
G

giacomo giorgi · #2 Post by **giacomo giorgi** » Wed Dec 14, 2011 8:32 am

.....any idea??

#3 Post by **admin** » Wed Dec 14, 2011 3:31 pm

Check the post:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.2576

user224 · #4 Post by **user224** » Thu Jul 03, 2014 2:52 pm

[quote="giacomo giorgi"].....any idea??[/quote]

a long time ago i know, but did you have any luck with this? or does anybody know if a similar feature has been implemented in later versions?