> > > i`m wondering how in PW the MF approximation is enforced in NM case. > Can you give me some details? > Hi Gianluca,
I'm not sure about what you exactly mean in this question. in a NM calculation the Kohn-Sham states of opposite spin are forced to be degenerate (may or may not be the ground state) and with the same occupations (and so magnetization is 0). In practice the code has a spin-independent xc functional and solves for only one spin putting two electrons on each state. The same results of the nm case can be recovered using nspin = 2 (magnetic calculation) with starting_magnetization = 0 Matteo > thank you. > > Gianluca > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
