Dear Users, I am doing LDA+U calculation. I have done the spin-polarization calculation, by using the command runsp_lapw.
After that I have edited the file case.indm and case.inorb for the LDA+U calculation. And by using the runsp_lapw -orb, I got the result fine. But I have a doubt that, is it necessary that each time we have to do the spin-polarization calculation before LDA+U ? OR Can we do the LDA+U calculation, after the run_lapw ? -- Swetarekha Ram, Research Scholar, -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130310/85598641/attachment.htm>