<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">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">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">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">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>
    <br>
  </div></div></div>

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