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<p>I only know the reason given in Constraint_U.pdf:</p>
<p>"The original Anisimov and Gunnarsson[2] force everything but the
impurity d states to be non-spinpolarized. This is not really
necessary and<br>
would make our calculations more complicated. We therefore run the
calculation spinpolarized, but start with only<br>
the impurity in a spinpolarized states. This also improves
convergence."<br>
</p>
It also may be because case.inst contains just the initial spin
configuration, such that it is not the final spin configuration that
comes out of the scf:<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html</a><br>
<br>
<div class="moz-cite-prefix">On 3/3/2018 6:00 AM, karima Physique
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAB25O4kwKf4y_H+YGR=3p34tzTDee7rcL5Oez0AO72+26pLT=g@mail.gmail.com">
<div dir="ltr">
<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></div>
</blockquote>
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