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<div class="moz-cite-prefix">Electrons are placed in the lower
energy band. If the levels dx2-y2 and dz2 are degenerate (ideal
octahedral site) you will have half an electron in the dx2-y2 and
half an electron in the dz2. If the octahedron is distorted, then
the lowest band will be occupied. <br>
<br>
Regards<br>
<br>
Xavier<br>
P.S.: It could be interesting to have more details about what you
want to do. Indeed, in an ideal eg band, occupying dx2-y2 or dz2
will lead to the same total energy. <br>
<br>
<br>
<br>
<br>
<br>
Le 3/3/2013 1:10 PM, Tulika Maitra a écrit :<br>
</div>
<blockquote
cite="mid:CAKSfnXr3YCYO=dB4ieSCmnJxT7DbdbmpbGdbW4SES1G4kZM1wA@mail.gmail.com"
type="cite">Dear Wien2K Users,
<div><br>
</div>
<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>
<div><br>
</div>
<div>As it is not clear from the manual or the mailing list, I
would greatly appreciate if anybody can help.</div>
<div><br>
</div>
<div>Thanks & regards</div>
<div><br>
</div>
<div>Tulika Maitra</div>
<br>
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</blockquote>
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