Optical properties for metals.

Message

angie · #1 Post by **angie** » Mon Feb 12, 2007 3:15 pm

Dear VASP support team,

I've used LOPTIC=.TRUE. to calculate the dielectric matrix for some semiconductors and everything worked fine, but now I need to do the same for some metals. So my question is what about the bands crossed by the fermi level? Some of the transitions to or from those bands will be missed in the OPTIC file.

I think the number of filled bands should depend on the k point, and so the value of NBVAL, but I've read the code and it seems that NBVAL is the same for all the k points (am I right?).

So I'm wondering if LOPTICS=.TRUE. should only be used for semiconductors.

Thank you in advance.

#2 Post by **admin** » Thu Mar 08, 2007 8:13 am

please contact Dr. Juergen Furthmueller concerning all questions of the optics package