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
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
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, 202
Hi,
First question: which exchange-correlation functional have you used?
?F. Tran
From: Wien on behalf of Hongwei Wang
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
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