Dear Prof. Blaha and Wien2K users, I am working on single Fe impurity in some sp metals. I am getting Orbital moment almost zero in GGA+U calculation always, whereas Orbital polarization gives L~ 2. Is it necessary to do orbital polarization for single impurity in sp metals ? The orbital moment of Fe in transition metal hosts vanishes due to crystal field effects. My question is where one should go for orbital polarization calculation especially ?
with sincere regards susanta -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/b14a5dfe/attachment.htm>