LOPTICS=true
Posted: 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
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