I have lowered the symmetry, and do the runsp_c_lapw -orb -so. But the Pr(+3) 4f states is still at EF. It didn't split like LDA+U theory expected. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20051014/cf6d4cc4/attachment.html