Why should spin-up and dn be equal ? Only in an antiferromagnet you can have this, a ferromagnet must have different spin-up/dn.
Am 13.02.2013 07:41, schrieb Francisco Garcia: > Dear users, > > I ran a EECE calculation with spin-orbit interaction and ended up with > a total spin up DOS different from the total spin down DOS, and the > difference is quite significantly. In the past, they always turn be > equal so I wondering why the difference this time. My commands for > generating the qtl files were: > > runsp -eece -i 400 -ec 0.00001 -cc 0.00001 -p -so > x lapw2 -so -p -qtl -up > x lapw2 -so -p -qtl -dn > > Thank you. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671