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<p>You probably have to look at the "Occupation Matrix Calculation
Steps" and "DFT+SO+U Calculation Steps", then come up with a
combined set of steps.<br>
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<p><br>
</p>
<p>Occupation Matrix Calculation Steps<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18895.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18895.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07595.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07595.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18901.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18901.html</a><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12670.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12670.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18051.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18051.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12771.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12771.html</a></p>
<p><br>
</p>
<p>DFT+SO+U Calculation Steps<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13383.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13383.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html</a><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17289.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17289.html</a><br>
</p>
<p><br>
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<p>dmat[up/dn] format</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18914.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18914.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12752.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12752.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14253.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14253.html</a><br>
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<div class="moz-cite-prefix">On 8/13/2019 9:34 AM, Ranasinghe,
Jayangani wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YTBPR01MB34862C15BFCA8E8868D08261C8D20@YTBPR01MB3486.CANPRD01.PROD.OUTLOOK.COM">
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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Dear experts</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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What is the procedure to control the occupation matrix when SOC
included?<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Thank you</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Prasad<br>
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</blockquote>
<blockquote type="cite"
cite="mid:YTBPR01MB34862C15BFCA8E8868D08261C8D20@YTBPR01MB3486.CANPRD01.PROD.OUTLOOK.COM"></blockquote>
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