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Dear all,
Does VASP 4.6 can calculate the excitonic optical properties? How to perform? Many Thanks.
xfh00

no, this is implemented in version 5.2 though

THANK YOU!

No problem! I am going to try doing some calculations this week using the optical properties module. I started a thread for discussions on optical properties and GW calculations.

I have read PRL 100, 189701 (2008) PHYSICAL REVIEW B 75, 235102 2007, in which the GW have been studied by vasp(not 5.2).

I have read PRL 100, 189701 (2008) PHYSICAL REVIEW B 75, 235102 2007, in which the GW have been studied by vasp(not 5.2).

How do you know Vasp 5.2 can calculate excitonic optical properties? Because I didn't find anything about this in the manual. It is in the list of new features but it is not reported further in the manual.
And what are the variables involved? How does it calculate the excitonic contribution?
Based only on the manual, it does not seem to do it... and if it does, it seems to be only on alpha stage and not reported...

I am basing on this: http://cms.mpi.univie.ac.at/vasp/vasp/n ... l#incar-lr
that it is available in 5.2 but not 4.6

Ok, but this is only RPA (LRPA=TRUE) or a simple sum over independent transitions (LOPTIC=TRUE, which was working also in vasp 4.6). No excitonic effects are taken into account in any of them.