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<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>
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