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<div class="moz-cite-prefix">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).<br>
<br>
On 7/4/2013 3:29 AM, wasim raja Mondal wrote:<br>
</div>
<blockquote
cite="mid:CAGfip2V8CF7VWbS_yF0LXJqfk3TMzyD+O9_BVpTxYxdd7BgZZg@mail.gmail.com"
type="cite">
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<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>
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(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 moz-do-not-send="true" 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>
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<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Tue, Jul 2, 2013 at 4:40 PM, <span
dir="ltr"><<a moz-do-not-send="true"
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 moz-do-not-send="true"
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>
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