Your system should have only one atom and then you can get a slightly smaller total and absolute magnetization than Fe-bcc.
Dr. Huiqun Zhou @Nanjing University, China > -----Original Message----- > ???: Hongbin Zhang <h.zhang at ifw-dresden.de> > ??: Wed, 23 Jan 2008 19:19:09 +0100 > ???: <pw_forum at pwscf.org> > ??: [Pw_forum] nonmagnetic solution of bct Fe > > Dear all users, > > I am trying to do some test calculation of Fe, actually, bct Fe, with > pwscf 3.2.3. However, with the input file attached, I got a nonmagnetic > state --- the total magnetic moments is ZERO. > > However, the input file works for bcc Fe and FePt, at least I could get > Ferromagnetic states for these two. > > Any comments? or suggestions? Thanks a lot. > > PS: I also tried without starting_magnetization(2), which is correct > according the DOC/INPUT_PW, but nonmagnetic still. > > Best wishes, > > Hongbin Zhang > > > >
