[Wien] Exchange functional

[wasim raja Mondal]

Dear Tran

Thanks for your reply. I am following what you told. I have done the
following steps:

(1) I have initialized calculation by init

(2) I have run general scf using LDA (5) as exchane correlation.

(3) After saving the calculation, I am going to initialized next
calculation by typing :init_hf_lapw

It is showing
init_hf_lapw: command not found


(4) I have copied  case.inhf from  $WIENROOT/SRC templates.

(5)  Next case.in grr file I am not finding in the templates nor in my
working directory.  case.grr file I have found in my working directory but
it is vacant.


What should I do now?

Regards
wasim



On Tue, Jul 2, 2013 at 4:40 PM, <tran at theochem.tuwien.ac.at> wrote:

> 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
> >
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