Dear Dr.Stefaan and Wien2k Users, The variables NX and NX1 and emax in case.inso have to be changed in order to do SCF with spin orbit coupling. The default direction of magnetization given in the case.inso file is 0 0 1. The SCF has converged successfully with 0 0 1.
I would like to know if 001 direction is valid for any d-f systems; especially for U. I would for example would like to choose 1 0 0. Will it really work? What is the best direction of magnetization in case of U for accurate spin orbit calculations. Suddhasattwa Ghosh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100121/8c089551/attachment.htm>
