did you ask in case.indm or case.indmc to calculate the orbital moment ? Ciao Gerhard
==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tripurari sinha [sinha_tp at yahoo.com] Gesendet: Montag, 12. September 2011 08:44 Bis: blaha at theochem.tuwien.ac.at Cc: Wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] orbital moment Dear Prof. Blaha, I have calculated the spin-orbit effect with spin-polarized calculations for a tetragonal perovskite system contains lanthanide. According to the userguide first I run simple scf cycle with spin-polarized condition then save the data and after that I include spin-orbit effect. The programme is successfully terminated but I am unable to find the orbital magnetic moment of lanthanide ion. In case.scf files I found only spin dependent magnetic moment. Will you be kind enough to let me know where I will find the orbital magnetic moment. With regards, T. P. Sinha From: Prof. T. P. Sinha Department of Physics Bose Institute 93/1, Acharya Prafulla Chandra Road Kolkata - 700009, India Cell No. 09830159422