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.t...@tuwien.ac.at> wrote: > Hi, > > First question: which exchange-correlation functional have you used? > > F. Tran > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > Hongwei Wang <wang9...@umn.edu> > *Sent:* Thursday, April 30, 2020 10:28 AM > *To:* wien@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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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