Hi everybody, I have a somewhat awkward question. I'm relaxing a structure that is supposed to be magnetic. This means, a SCF run with a broken initial spin symmetry gives a nonzero magnetic moment. But then, after some relaxation steps (unfortunately, SIESTA only outputs the magnetic moment at the final step - or am I missing some input flag?), the band structure becomes completely spin-degenerate.
So after the relaxation I have a final structure with a zero magnetic moment. But when I restart the calculation building the DM from scratch, the SCF gives a nonzero magnetic moment, and a nonzero force. The questions are: - what physical conclusions could be made from this behavior (AFM, etc.)?, and - how do I make SIESTA build a new initial density matrix at every relaxation step? And another, more technical question: how is the local density of states (the .LDOS file) output in spin-polarized calculations? Best regards, Vasilii P.S. My input seems fine: I'm using a nice basis set, pseudo, mesh cutoff, k-point sampling etc., and everything works great for similar systems (supposedly).
