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, <t...@theochem.tuwien.ac.at
<mailto:t...@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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