Please compare first the DOS (and a band structure) between WIEN2k and
VASP. Are they the same ??
If they are the same, a possible explanation could be that in VASP one
can add "local field effects" in the optics calculations. It might be
that this makes the difference. Try to switch them off in VASP to see if
you then can reproduce WIEN2k results.
In any case, I guess you need more than PBE (eg. mBJ) and eventually
even BSE.
Am 30.04.2020 um 10:28 schrieb Hongwei Wang:
Dear Wien2k developer,
I am Hongwei Wang, a postdoctoral fellow of the Department of
Electrical & Computer Engineering at University of Minnesota.
Recently, I have used the optical utility implemented in Wien2k package
to calculate the dielectric function for the black phosphorus system.
The first prominent peak in the imaginary part of dielectric function
along z-direction calculated by Wien2k is too weak in comparison
with the results obtained from VASP and Abinit DFT codes. I have tried
to adjust the k-mesh, broadening gamma, energy increment, and smearing
method,
but this problem is still unsolved. I have tried to unload my
computational structure file and relevant results， but the maillist
system does not
allow me to do it. I look forward to your reply. Thanks for your help.
Best Regards
Hongwei
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