[Wien] LSDA+U calculation

Yundi Quan quanyundi at gmail.com
Sat Aug 27 03:46:27 CEST 2011


 Hi,
When using LSDA+U(AMF), do I have to turn on spin-orbit interaction? On page
87 of the last userguid, it says that it is necessary to use LDA+U in
combination with the spin-obital coupling. In addition, when doing LDA+U
calculation for a system with inversion symmetry, is it necessary to turn on
complex calculation?

Yundi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110826/f50a1889/attachment.html>


More information about the Wien mailing list