Hi All I am doing spin-orbit coupling calculations. To get spin-polarized calculations with spin-orbit coupling I mentioned in the input for scf, ?lspinorb=.true., ?noncolin=.true., ?starting_magnetization(1)=0.5, ?starting_magnetization(2)=0.5, After this scf calculations I am doing the nscf calculation and finally the density of states and partial density of states. What I expect is it should give me both up and down spin DOS separately but I didnt get that. The input,? nspin=2 in the input and get spin polarized results with both up and down spin density of states given separately which can be plotted. Can anybody please suggest what to do? Another doubt is the total magnetic moment is found to be zero (with spin-orbit interaction) which was earlier (without spin-orbit interaction) found to be 2 BohrMagneton./cell.
Thanking in advance, regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110912/1fcd1d25/attachment.htm
