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

[Tran, Fabien]

?May it be due ?to the local field effects that are included in VAPS abd ABINIT, but not in WIEN2k?


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Hongwei Wang <wang9541 at umn.edu>
Sent: Thursday, April 30, 2020 10:38 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

Hi,
   The exchange-correlation functional I used is PBE, the results calculated from Wien2k  is different those from other
DFT code such as VASP and Abinit. Is there a possible way to upload my results?  It is more convenient to understand
my problem.

Best regards

Hongwei




On Thu, Apr 30, 2020 at 3:33 AM Tran, Fabien <fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>> wrote:

Hi,

First question: which exchange-correlation functional have you used?

?F. Tran


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Hongwei Wang <wang9541 at umn.edu<mailto:wang9541 at umn.edu>>
Sent: Thursday, April 30, 2020 10:28 AM
To: wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

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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