| Re: Question about non-collinear MLWF calculation ( No.1 )|
- Date: 2014/11/23 08:26
- Name: T. Ozaki
Suppose that you calculate a hydrogen atom with a single s-orbital by the NC method.
Then, you have two spinor Kohn-Sham orbitals, one corresponds to spin-up and the other
spin-down. The same is true for your case. You have 22 spin bands in the inner window.
Thus, you have to specify 22 Wannier functions. Also, the spinsize of 1 in the output file
is also correct, since the spin-up and spin-down are not distinguish a priori, but they are
obtained as a result in the NC calculations if spin-orbit coupling is neglected.