Dear all,
Now I'm looking for the way of matching unfolded bands produced by the
fold2bloch with the information about characters of different atoms in
band structure, which is contained in the .qtl file after completion
of the "lapw2 -qtl" procedure.
Can I find out the links that exist betw
?May it be due ?to the local field effects that are included in VAPS abd
ABINIT, but not in WIEN2k?
From: Wien on behalf of Hongwei Wang
Sent: Thursday, April 30, 2020 10:38 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] seek assistant for solving
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
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 fi
Dear WIEN2k users,
Today I was informed about an illegal download site of WIEN2k in
Algeria. It was even by a person who was seeking advise on the mailing
list regularely.
I've banned this group from further downloads of new versions and also
removed them from the mailing list.
In addition
7 matches
Mail list logo
