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

[Hongwei Wang]

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>
wrote:

> Hi,
>
> First question: which exchange-correlation functional have you used?
>
> ​F. Tran
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Hongwei Wang <wang9541 at umn.edu>
> *Sent:* Thursday, April 30, 2020 10:28 AM
> *To:* 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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