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 i
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 Becke-Johnson exchange potential
Dear F. Tran
What about the use of total energy for: Volume cell optimization and/or for
evaluation of a particular magnetic arrangement ? Can it be used for
comparative purposes? or the procedure indicates that we need to optimize
everything first (forces and volume) for a particular "variation
Dear Prof. Pblaha,
I have tried to calculate something using the new exchange potential
with indxc=50 as suggested by the usersguide. At first I want to repeat
some data given by PRL 102, 226401 (2009), for example, the band gap of
GaAs. I can get a band gap of 0.7 eV for GaAs, which is much bette
Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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In sec. 4.5.8 at the top of page 50, it reads:
"cp case.in0 case.in0_grr and change indxc to 50"
It is not clear from this sentence whether the change has to be made in
case.in0 or case.in0_grr (in the latter, it turns out, as the
alternative leads to an immediate crash, for luck).
A more prec
No.
Markus Kaukonen schrieb:
> Dear Wien2K,
>
> Are the example runs (TiC, TiO2, fccni) found in
> http://www.wien2k.at/reg_user/wien2k_download/
> updated for WIEN2k_10 ?
>
> Terveisin, Markus
>
--
P.Blaha
--
Dear Wien2K,
Are the example runs (TiC, TiO2, fccni) found in
http://www.wien2k.at/reg_user/wien2k_download/
updated for WIEN2k_10 ?
Terveisin, Markus
--
--www=http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen at iki.fi
--office: N102 Nano building FIN-02015 TKK
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