[QE-users] [Pw_forum] How to calculate atomic magnetic moment in the non-collinear spin-orbit calculations

[Lorenzo Paulatto]

Dear Ming,

the projwfc will compute spin-up and spin-down Lowdin charges, but only 
if you did include spin in your pw calculation, by setting nspin=2.

kind reagrds


On 2020-12-11 06:34, Ming Lei wrote:
> Dear Users,
>
> After running projwfc.x, at the end of the output file, it shows
>
> Lowdin Charges:
>
>      Atom #   1: total charge =  13.5212, s, p, d, f = 2.6218  5.9990 
>  4.9003
>      Atom #   2: total charge =  13.5212, s, p, d, f = 2.6218  5.9990 
>  4.9003
>      Atom #   3: total charge =   7.0913, s, p, d, f = 1.9097  5.1816 
>  0.0000
>      Atom #   4: total charge =   7.0913, s, p, d, f = 1.9097  5.1816 
>  0.0000
>      Atom #   5: total charge =   7.0913, s, p, d, f = 1.9097  5.1816 
>  0.0000
>      Atom #   6: total charge =   7.0913, s, p, d, f = 1.9097  5.1816 
>  0.0000
>      Atom #   7: total charge =   7.0913, s, p, d, f = 1.9097  5.1816 
>  0.0000
>      Atom #   8: total charge =   7.0913, s, p, d, f = 1.9097  5.1816 
>  0.0000
>      Spilling Parameter:   0.0059
>
> There is no information about the magnetic moment of each atom.  So 
> how to calculate atomic magnetic moment in the non-collinear 
> spin-orbit calculations?
>
> Any suggestion will be appreciated. Thank you.
>
> Ming Lei
> University of California, Riverside
>
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