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Q: Optical properties without LOPTICS tag

asthaI have performed some calculations for a 2D-monolayer using VASP. I run DOS calculations without LOPTICS = .TRUE. I found that when I run the vaspkit, I got the files for optical properties. Could someone please explain to me, if we are getting the files for optical properties, then how reliable ...

Its unclear what you got from vaspkit. Can you elaborate on this? — Tristan Maxson 2 days ago
I mean, I am getting the same files for optical properties when I run optical properties with LOPTICS =.TRUE. and when I run doss calculations without LOPTICS =.TRUE. in INCAR files. These are two different cases and in both cases, I am getting files for optical properties using vaspkit. So my question was: why do we need to do separate calculations for optical properties if we are getting the same files with DOSs calculations. I am wondering if someone had met a similar experience and will share his/her ideas. — astha 2 days ago
Be clear, which files are you getting that you do not expect to get without LOPTICS=TRUE. Also, search the INCAR and ensure its not being set implicitly. — Tristan Maxson 2 days ago
I am getting these files: ABSORPTION.dat ENERGY_LOSSSPECTRUM.dat EXTINCTION.dat IMAG_PHS.dat real_PHS.dat REFLECTIVITY.dat REFRACTIVE.dat with vaspkit on a DOSs calculation where I did set LOPTICS=.FALSE. I am thinking, these files can only be produced when we set, LOPTICS=TRUE. in INCAR. — astha yesterday
These don't look like VASP files (they must be from vaspkit directly), make sure in the OUTCAR that LOPTICS hasn't been set. — Tristan Maxson yesterday
Yes, these are vaspkit files obtained from a DOSs calculation. — astha yesterday
How can I check LOPTICS from OUTCAR? I tried to grep it but I did not get anythink. — astha yesterday
 

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