No, you can not use run_lapw before LDA+U. runsp_lapw needs case.clmup/dn, which are not generated by run_lapw. In general, it's not a good idea to do spin-polarized and non-spin-polarized calculations in the same directory. Also, LDA+U is implemented only with runsp_lapw.
F. Tran -----wien-bounces at zeus.theochem.tuwien.ac.at wrote: ----- To: wien at zeus.theochem.tuwien.ac.at, wien-owner at zeus.theochem.tuwien.ac.at From: Swetarekha Ram Sent by: wien-bounces at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: 03/10/2013 06:30AM Subject: [Wien] Reg:LDA+U 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, _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130310/af0f5094/attachment.htm>