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<span id="gmail-result_box" class="gmail-" lang="en"><span class="gmail-">Thank you very much Prof. Gavin Abo<br>
<span id="gmail-result_box" class="gmail-short_text" lang="en"><span class="gmail-">I have another question about this query</span></span><br>case.inst
file also contains the occupations with their spins, if we remove
electrons from the valence layer, their occupations remain unchanged in
case.inst file.</span><br>
<span id="gmail-result_box" class="gmail-" lang="en"><span class="gmail-">I ask you to explain to me why we do not modify the file case.inst</span></span>?<br><br><span class="gmail-">Thank you in advance</span></span>
<br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-03-03 4:03 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>Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1.<br>
</p><span class="">
<div class="m_-8170741620432856632moz-cite-prefix">On 3/2/2018 7:54 PM, Gavin Abo wrote:<br>
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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>
</span><p>Similarly for 4.5 up + <font color="#ff0000">3 dn</font> 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><span class="">
<p>[1] <a class="m_-8170741620432856632moz-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><br>
</p>
<p>[2]
<a class="m_-8170741620432856632moz-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>
</p>
<p>[3]
<a class="m_-8170741620432856632moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg14460.html</a><br>
</p>
<div class="m_-8170741620432856632moz-cite-prefix">On 3/2/2018 6:35 PM, karima Physique
wrote:<br>
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<blockquote type="cite">
<div dir="ltr">Dear Prof. P. Blaha and Wien2k users:
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<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>
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</span></blockquote>
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