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.
Regards Xavier 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. Le 3/3/2013 1:10 PM, Tulika Maitra a ?crit : > Dear Wien2K Users, > > I was interested to know if there is a possibility in Wien2k to force > a particular orbital state and run the scf to calculate > the total energy. For example, if I have one d electron in eg > orbitals. Is it possible to force this electron to occupy either > dx2-y2 or dz2 orbital and run the scf to calculate the total energy? > > As it is not clear from the manual or the mailing list, I would > greatly appreciate if anybody can help. > > Thanks & regards > > Tulika Maitra > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130303/59b3f848/attachment.htm>
