[Wien] Exchange functional

[Gavin Abo]

The init_hf_lapw script and template.in0_grr_hf symbolic link to the 
case.in0_grr_hf file in SRC_templates exists in Wien2k 13.1, but not in 
12.1.  If you are using 12.1, you have to follow a different set of 
instructions as described in the 12.1 userguide (see SRC directory of 
your installation).

On 7/4/2013 3:29 AM, wasim raja Mondal wrote:
> 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 <http://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 
> <mailto: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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