You are right. The spin state is different in two cases. Applying U after a scf calculation seems to tend to reduce the magnetic moments.
On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks <L-marks at northwestern.edu>wrote: > If all other things are the same, the lowest energy is correct > (variational principle). Probably the spin state is different in the > two cases. > > But...please ensure that you really have both converged. Assuming that > you have a recent version, do a "grep -e :MV case.scf" (with case > replaced as appropriate). The % value should be small for true > convergence; if it is not you do not have real convergence > (technically it is called a "trap"). > > 2012/2/16 Yundi Quan <quanyundi at gmail.com>: > > Dear Sir/Madam, > > When using LSDA+U, it is recommended to first do an LSDA caculation and > then > > turn on U. I first did an LSDA calculation to convergence. Then, I > turned on > > U. I also did a calculation by turning on U from the very beginning. I > > compared the two results, and found that the later is lower in energy. > Which > > one is correct? > > > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > _______________________________________________ > 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/20120216/754e6ef9/attachment-0001.htm>