How to plot optical spectrum
Posted: Wed Feb 08, 2012 10:07 pm
I am new to VASP 5.2 and optical calculations. Can somebody give me a quick rundown of how to plot a simulated optical absorption spectrum?
I run an SCF calculation and then a non-iterative one with LOPTICS=.TRUE., NPAR=1, and a few other keywords recommended in the manual (increased NEDOS, etc.). This gives me an OPTIC file, but this is binary. How do I actually get a plottable spectrum out of this? Or is the information somewhere else?
Thanks in advance,
Herbert
I run an SCF calculation and then a non-iterative one with LOPTICS=.TRUE., NPAR=1, and a few other keywords recommended in the manual (increased NEDOS, etc.). This gives me an OPTIC file, but this is binary. How do I actually get a plottable spectrum out of this? Or is the information somewhere else?
Thanks in advance,
Herbert