I do not believe that this is possible.<br><br><div class="gmail_quote">On Sun, Mar 3, 2013 at 6:10 AM, Tulika Maitra <span dir="ltr"><<a href="mailto:tulika.maitra@gmail.com" target="_blank">tulika.maitra@gmail.com</a>></span> wrote:<br>
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Dear Wien2K Users,
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<div>I was interested to know if there is a possibility in Wien2k to force a particular orbital state and run the scf to calculate</div>
<div>the total energy. For example, if I have one d electron in eg orbitals. Is it possible to force this electron to occupy either</div>
<div>dx2-y2 or dz2 orbital and run the scf to calculate the total energy?</div>
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<div>As it is not clear from the manual or the mailing list, I would greatly appreciate if anybody can help.</div>
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<div>Thanks & regards</div><span class="HOEnZb"><font color="#888888">
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<div>Tulika Maitra</div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi