On Wed, 2014-05-21 at 20:09 +0800, H*X wrote: > But I got confused that there is no shift of spin up and spin down, > since we know that Fe atom is a ferromagnetic one.
you know, the code doesn't. In magnetic sytems you have either to fix the magnetization, or to break symmetry. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
