<div dir="ltr"><div><div><div><div><div>Dear Tran<br><br></div>Thanks for your reply. I am following what you told. I have done the following steps:<br><br></div>(1) I have initialized calculation by init<br><br></div>(2) I have run general scf using LDA (5) as exchane correlation.<br>
<br></div>(3) After saving the calculation, I am going to initialized next calculation by typing :init_hf_lapw<br><br>It is showing<br>init_hf_lapw: command not found<br><br><br></div><div>(4) I have copied case.inhf from $WIENROOT/SRC templates.<br>
<br>(5) Next <a href="http://case.in">case.in</a> 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.<br><br><br></div><div>What should I do now?<br>
<br></div><div>Regards<br></div><div>wasim<br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Jul 2, 2013 at 4:40 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
with wien2k it is possible to do calculations with a functional which<br>
is similar (but not exactly the same) to the Sx-LDA functional of<br>
Bylander and Kleinman [PRB 41, 7868 (1990)].<br>
<br>
To do such calculations you have to follow the steps explained in pages<br>
50-54 and 104-106 of the userguide:<br>
<a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
<br>
In your case you have to choose:<br>
indxc=5 in case.in0<br>
indxc=51 in case.in0_grr<br>
alpha=1 in case.inhf<br>
<br>
The screening parameter lambda is calculated automatically in the Sx-LDA<br>
functional, but not in wien2k where it is a parameter chosen by the user<br>
(in case.inhf).<br>
<br>
Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA)<br>
are between 1 and 3 orders of magnitude more expensive than LDA/GGA<br>
calculations.<br>
<br>
F. Tran<br>
<div><div class="h5"><br>
<br>
On Tue, 2 Jul 2013, wasim raja Mondal wrote:<br>
<br>
> Dear wien2k experts<br>
><br>
> I want to use Sx-LDA functional for my calculation. May I know this<br>
> functional is available in wien2k and if yes what is the number for that.<br>
><br>
> Regards<br>
> wasim<br>
><br>
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