> Now I want to calculate the orbital moment of Fe atom and I have some > problems: Yes, you need to include SO to get the orbital moment.
> > 1 Should I do the calculation with SOC if I want to calculate the > orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and > add -dm in the runsp command. > 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a > correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to > get the orbital moment? When using SO + LDA+U the orbital moment will be automatically printed (with the default RINDEX=0LSINDEX=0). > 3 In the notes about spin-orbit, I found "s-o non-scf" and how can I > achieve this? runsp -orb -so -i 1 -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------