[Wien] Exchange functional

[tran at theochem.tuwien.ac.at]

Hi,

with wien2k it is possible to do calculations with a functional which
is similar (but not exactly the same) to the Sx-LDA functional of
Bylander and Kleinman [PRB 41, 7868 (1990)].

To do such calculations you have to follow the steps explained in pages
50-54 and 104-106 of the userguide:
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

In your case you have to choose:
indxc=5 in case.in0
indxc=51 in case.in0_grr
alpha=1 in case.inhf

The screening parameter lambda is calculated automatically in the Sx-LDA
functional, but not in wien2k where it is a parameter chosen by the user
(in case.inhf).

Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA)
are between 1 and 3 orders of magnitude more expensive than LDA/GGA
calculations.

F. Tran


On Tue, 2 Jul 2013, wasim raja Mondal wrote:

> Dear wien2k experts
> 
> I want to use Sx-LDA functional for my calculation. May I know this
> functional is available in wien2k and if yes what is the number for that.
> 
> Regards
> wasim
>