Dear Dr. Tran and WIEN2k community,
I have a question related to this topic.
DOS plot with the "-hf" switch is truncated at a lower energy than Emax value
in the case.int file.
The Emax in "-hf" mode is determined by the "nband" variable in case.inhf file?
Could you please tell me the detailed
Hi,
For DOS calculation with full hybrid functionals you need to
execute lapw2 and tetra with -hf:
x lapw2 -qtl -hf (-up/dn)
x tetra -hf (-up/dn)
Maybe this was the problem. This is not explained in the users's guide,
but we will add a paragraph about that soon.
F. Tran
On Wed, 18 Sep 2013, ab
dear Wien2k community,
i'm interested on the calculation of gap for 4f materials with hybrid
functional.
(1) with onsite B3PW91
(2) with full hybrid B3PW91
for (1) the value with grep GAP case.scf in agreement with difference
betwwen (the top) VB
and (the bottom) of CB in Total DOS plot,
On 09/18/2013 02:14 PM, AJAY SINGH VERMA wrote:
thank u for the reply, sir i had asked 1 more question to replace one of
the Cu atom to Ga
As u can see that in .struct file we have only one Cu atom left and if i
change this, whole of the unit cell will contain no Cu atom.
Ok, I misread what yo
sir,
thank u for the reply, sir i had asked 1 more question to replace one of the Cu
atom to Ga(in the similar way as given in the research article,
First-principles studies on the electronic and optical properties of CuAlSe2
and CuAl5Se8, Journal of Physics and Chemistry of Solids 73 (2012) 617
Sent from my BlackBerry wireless device from MTN
-Original Message-
From: AJAY SINGH VERMA
Sender: wien-boun...@zeus.theochem.tuwien.ac.at
Date: Wed, 18 Sep 2013 15:14:39
To:
Reply-To: A Mailing list for WIEN2k users
Subject: [Wien] to change an atom in the unit cell
___
On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote:
atom, (below is the .struct file), for creating the 2 vacancies i
replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X=
0. Y=0.5000 Z=0.2500)
That should work, but the ‘struct’ is a fixed-format file, so you have
to
respected users ,
i want to create vacancies and the replace an atom with the some other atom in
the unit cell in chalcopyrite unit cell..although i had created the vacancies,
but i am not able to replace an atom with the some other atom, (below is the
.struct file), for creating the 2 vacancie
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