<div dir="ltr">Thank you very much, Prof.<span name="Gavin Abo" class="gmail-gD"> Gavin Abo</span>

</div><div class="gmail_extra"><br><div class="gmail_quote">2018-03-06 4:07 GMT+01:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div text="#000000" bgcolor="#FFFFFF">
    <p><a class="m_-8625734586928400910moz-txt-link-abbreviated" href="mailto:username@computername:~/wien/wiendata/NiO/NiO_+.50$" target="_blank">username@computername:~/wien/<wbr>wiendata/NiO/NiO_+.50$</a> grepline
      :3dd001 'NiO.scf' 2 | head -2 | tail -1<br>
       NiO.scf::3DD001: 3D*                  0.109619395 Ry [1]<br>
    </p>
    <a class="m_-8625734586928400910moz-txt-link-abbreviated" href="mailto:username@computername:~/wien/wiendata/NiO/NiO_+.50$" target="_blank">username@computername:~/wien/<wbr>wiendata/NiO/NiO_+.50$</a> grepline :3dd001
    'NiO.scf' 2 | tail -1<br>
     NiO.scf::3DD001: 3D*                  0.142149349 Ry<br>
    <br>
    <a class="m_-8625734586928400910moz-txt-link-abbreviated" href="mailto:username@computername:~/wien/wiendata/NiO/NiO_+.50$" target="_blank">username@computername:~/wien/<wbr>wiendata/NiO/NiO_+.50$</a> grepline :3dd001
    'NiO.scf' 2<br>
     NiO.scf::3DD001: 3D*                  0.109619395 Ry<br>
     NiO.scf::3DD001: 3D*                  0.142149349 Ry<br>
    <br>
    I could be wrong, but check your :log file, you will likely see in
    it:<br>
    <br>
    (x) lcore -up<br>
    (x) lcore -dn<br>
    <br>
    It may be that the 0.109619395 Ry (or similar value that you got)
    comes from the "x lcore -up" while the 0.142149349 Ry comes from the
    "x lcore -dn".  Since the equation in section V of [2] has
    epsilon_3d_up, it may be that the values are needed from the "-up"
    instead of the "-dn".<br>
    <br>
    [1]
<a class="m_-8625734586928400910moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html" target="_blank">http://wien2k-algerien1970.<wbr>blogspot.com/2016/08/how-to-<wbr>calculate-u-parameter-in-<wbr>nickel.html</a><br>
    [2]
    <a class="m_-8625734586928400910moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf" target="_blank">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/textbooks/<wbr>Constraint_U.pdf</a><div><div class="h5"><br>
    <br>
    <div class="m_-8625734586928400910moz-cite-prefix">On 3/5/2018 4:00 PM, karima Physique
      wrote:<br>
    </div>
    <blockquote type="cite">
      <div dir="ltr">Dear wien2k users:
        <div><br>
        </div>
        <div>
          <span id="m_-8625734586928400910gmail-result_box" class="m_-8625734586928400910gmail-" lang="en"><span class="m_-8625734586928400910gmail-">According to Georg K. H. Madsen and Pavel
              Novak method for the estimation of Ueff, they use the
              penultimate eigenvalue of d orbital d (head -2 | tail -1),
              I would be grateful if you can explain to me why they did
              not take the last value</span> <span class="m_-8625734586928400910gmail-">(tail
              -1)?</span></span></div>
        <div><span class="m_-8625734586928400910gmail-" lang="en"> <span class="m_-8625734586928400910gmail-">Thank
              you in advance</span></span></div>
      </div>
    </blockquote>
    <br>
  </div></div></div>

<br>______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br></blockquote></div><br></div>