<div dir="ltr">
<span id="gmail-result_box" class="gmail-short_text" lang="en"><span class="gmail-">Thank you very much for all these answers</span></span>
<br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-03-03 16:37 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>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="m_-7556651925022221736moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg03243.html</a><br>
<a class="m_-7556651925022221736moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg06739.html</a><br>
<a class="m_-7556651925022221736moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg05054.html</a><span class=""><br>
<br>
<div class="m_-7556651925022221736moz-cite-prefix">On 3/3/2018 6:00 AM, karima Physique
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<span id="m_-7556651925022221736gmail-result_box" class="m_-7556651925022221736gmail-" lang="en"><span class="m_-7556651925022221736gmail-">Thank you very much Prof. Gavin Abo<br>
<span id="m_-7556651925022221736gmail-result_box" class="m_-7556651925022221736gmail-short_text" lang="en"><span class="m_-7556651925022221736gmail-">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="m_-7556651925022221736gmail-result_box" class="m_-7556651925022221736gmail-" lang="en"><span class="m_-7556651925022221736gmail-">I ask you to explain to me why we do not
modify the file case.inst</span></span>?<br>
<br>
<span class="m_-7556651925022221736gmail-">Thank you in advance</span></span></div>
</blockquote>
</span></div>
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