[Wien] seek assistant for solving a problem in optical calculation for black phosphorus

[Peter Blaha]

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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671