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<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="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16798.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.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="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1</a><br>
<br>
<div class="moz-cite-prefix">On 5/6/2018 7:16 AM, Victor Zenou
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOFFwJ5Rt0USR4FS3t=BYeBvHgJMqDS554ybNsPQWVF_Fn4RQQ@mail.gmail.com">
<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>
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</blockquote>
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