Yes, this is because of time inversion.
F. Tran
-wien-boun...@zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
From: pascal boulet
Sent by: wien-boun...@zeus.theochem.tuwien.ac.at
Date: 06/14/2013 01:57PM
Subject: [Wien] Crystal
functional evaluated with the mBJ electron density.
I don't think that it is wrong to do that, but I strongly recommend to compare
total energies calculated with a GGA functional.
F. Tran
-wien-boun...@zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien
For WIEN2k_12, you have to look at lines 885-894 in hamilt.F.
-wien-boun...@zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
From: Peter Blaha
Sent by: wien-boun...@zeus.theochem.tuwien.ac.at
Date: 05/03/2013 09:53AM
Subject: Re:
Hello,
I think that it's because your version of WIEN2k is not the most recent one such
that the setting up of a hybrid calculation is different. Maybe you should
look at the manual that is included in your directory and no the most recent
one on the web
(if this is what you did).
F. Tran
Hello,
A few studies have shown that TB-mBJ (like hybrid functionals) is maybe not
recommendable for metals:
http://prb.aps.org/abstract/PRB/v83/i19/e195134
http://prb.aps.org/abstract/PRB/v87/i4/e045103
However, it is not easy to draw general conclusions for all metallic systems.
F. Tran
In principle, it is possible to run a MBJ+U calculation with WIEN2k,
but the MBJ+U method is probably not a good theory for the following
reasons:
1) In LDA+U (or GGA+U), the exchange part of the double-counting term
is an (rough) approximation to the LDA (or eventually GGA) term.
Therefore, it
Dear Kamil Klier,
The purpose of the calculation done in the first step is just to
create the files case.vrespsum (which contains a part of the kinetic
energy density) and case.r2v (the xc potential), which are necessary
to start a MBJ calculation. If these files are not present in the
directory,
Hello,
In order to use the modified Becke-Johnson exchange potential
you have to choose indxc=28 in case.in0 and indxc=50 in case.in0_grr.
A few more things:
In case.in0 you also need to replace NR2V by R2V such that the
exchange-correlation potential is written in case.r2v, which will
be used
.
On Wed, 9 Jun 2010, yhzhao wrote:
Hi,
I have do all your suggested things, which given in the usersguide. However I
cannot get the band gap, that is 1.64 eV for GaAs, as suggested by PRL 102,
226401 (2009).
yonghong
On 2010?06?09? 17:54, F. Tran wrote:
Hello,
In order to use the modified
, F. Tran wrote:
Which value do you obtain? Did you use the correct structure?
In Table 1 of the following paper:
Tran et al., J. Phys.: Condens. Matter 19, 196208 (2007)
it is indicated which structure and lattice constant were used.
In case.inm_vresp, you have to replace YES
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