<html>
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=utf-8">
  </head>
  <body text="#000000" bgcolor="#FFFFFF">
    <p>I think you mean case.in2 instead of case.inst.</p>
    <p>Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to
      case.incup and case.incdn to get NiO.incup_+.50 and
      NiO.incdn_+.50.  You need to remove 8.5 d valence electrons by
      reducing the total number of electrons from 176 to 167.5 [= 176 -
      8.5] in case.in2 to get NiO.in2_+.50.</p>
    <p>Similarly for 4.5 up + 4 dn in NiO.incup/incdn_+.5-1 and 168.5 in
      NiO.in2_+.5-1 as described in [1] when doing the NiO calculation
      [2,3].<br>
    </p>
    <p>[1]
      <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf</a><br>
    </p>
    <p>[2]
<a class="moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html">http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html</a><br>
    </p>
    <p>[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html</a><br>
    </p>
    <div class="moz-cite-prefix">On 3/2/2018 6:35 PM, karima Physique
      wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAB25O4=vEkqwj+=5_GE98rF_eM9EqmMro58dgq1fEvXmM6oJow@mail.gmail.com">
      <div dir="ltr">Dear Prof. P. Blaha and Wien2k users:
        <div><br>
        </div>
        <div>
          <p class="MsoNormal" style="margin:0cm 0cm
            10pt;line-height:115%;font-size:11pt;font-family:Calibri,sans-serif"><span
              lang="EN">When using the
              method described by Georg K. H. Madsen and Pavel Novak for
              the calculation of Ueff, should we add the
              electrons of d-orbital in case.inst file that we removed
              from the case.incup/dn file or
              we only modify <span
style="color:rgb(34,34,34);font-family:Calibri,sans-serif;font-size:14.6667px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span> </span>case.incup/dn<span> </span></span> .?.</span></p>
        </div>
      </div>
    </blockquote>
  </body>
</html>