<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><font face="Times New Roman">I use WIEN2k 17.1. I try to keep it
patched with fixes reported in the mailing list [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html</a>
]. I don't use 13.1 anymore. That is because version 13.1 likely
has some of the same bugs that were found and fixed in 14.1, 14.2,
16.1, and 17.1 [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ].</font><br>
</p>
That new parabolfit_lapw file might work in 13.1. However, if you
encounter a problem and it doesn't work, then you would be forced to
upgrade to WIEN2k 17.1 to be able to use it.<br>
<br>
Currently, I believe parabolfit_lapw is the best way available at
this time. I'm not currently aware of any better fitting methods.
If you find a better way, feel free to share.<br>
<br>
<div class="moz-cite-prefix">On 5/8/2018 2:33 AM, Victor Zenou
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOFFwJ5UW-d5Qx9DQypwpH-JFaFed_KCa6rw=QjOOogm4dyZbw@mail.gmail.com">
<div dir="rtl">
<div dir="ltr">Gavin, thanks for your answer<br>
</div>
<div dir="ltr">Unfortunally I'm using WIEN2k 13.1 version.<br>
</div>
<div dir="ltr">I can check energy of each case.scf file. <br>
</div>
<div dir="ltr">Isn't there another smarter way to do that
fitting?<br>
</div>
<div dir="ltr">Thanks, Victor<br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">
<div dir="ltr">2018-05-06 16:50 GMT+03:00 Gavin Abo <span
dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu"
target="_blank" moz-do-not-send="true">gsabo@crimson.ua.edu</a>></span>:</div>
<blockquote class="gmail_quote" style="margin:0
.8ex;border-left:1px #ccc solid;border-right:1px #ccc
solid;padding-left:1ex;padding-right:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>I haven't really used parabolfit_lapw, but I believe
you can use it for that. <br>
</p>
However, you may want to use the improved WIEN2k 17.1
parabolfit_lapw script:<br>
<br>
[1]
<a class="m_1171632459349437276moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16799.html</a><br>
[2]
<a class="m_1171632459349437276moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16798.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16798.html</a><br>
<br>
Or instead of trying to get parabolfit_lapw from [1] by
doing a copy and then a paste into a file, there is a
WIEN2k 17.1 parabolfit_lapw.patch at:<br>
<br>
<a class="m_1171632459349437276moz-txt-link-freetext"
href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1"
target="_blank" moz-do-not-send="true">https://github.com/gsabo/<wbr>WIEN2k-Patches/tree/master/17.<wbr>1</a>
<div>
<div class="h5"><br>
<br>
<div class="m_1171632459349437276moz-cite-prefix">On
5/6/2018 7:16 AM, Victor Zenou wrote:<br>
</div>
<blockquote type="cite">
<div dir="rtl">
<div dir="ltr"><br>
Hi<br>
</div>
<div dir="ltr" style="text-align:left">I'm trying
to do volume optimization to monoclinic
structure via option 7 ((4x4x4x4)=256; before
that I did Volume optimization using constant
c/b/a, while also checking few unique angles).<br>
I got case*.SCF, case*.strcu and case*.sum
files, while *=1 to 256.<br>
It is not clear how to check the results, simply
check one by one or use parabolfit_lapw.<br>
Thanks, Victor<br>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</body>
</html>