> 29.10.2017, 1:20 +04:00 from Gavin Abo <gs...@crimson.ua.edu>: > The problem I see with this is that WIEN2k only allows the up and dn to > be defined in the +z direction and -z direction (or along c axis), > respectively.
A small comment to the exhaustive answer of Gavin: as far as I understand, there are no dependence on direction in the equations of a usual sp calculation. So, the solution is the same for any direction of magnetic field, We say z only for convinience. Only when we switch on the spin-orbit interaction we obtain a dependence on the direction (relationship with crystal field), though imagnetisation is still collinear. WIENncm gives us a possibility to calculate noncollinear magnetism. Best wishes Lyudmila Dobysheva _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
