On 06/12/2018 06:09 PM, Konrad Gruszka wrote:
nspin=2; and tot_magnetization=2
Are those two inputs equivalent?
No, the first one means "one electron in the first band spin up and one
in the first ban spin down", which means no magnetization, or
Also note that you need to specify nspin=2 in both cases. Also, in the
first case, setting nspin=1 would have exactly the same effect (for
cheaper, not that it matters in H2 molecule) as the occupations are the
same for both spin polarizations.
Also, will this give proper results
when including spin-orbit with full relativistic pseudopotential or do I
need to do it another way?
I'm not sure if occupations="from_input" works with non-colinear
magnetization. I'm quite sure that tot_magnetization does NOT, instead
you have to use fixed_magnetization="total" and set the
tot_magnetization vector. This method is powerful, a bit complicated,
but quite well documented.
Lorenzo Paulatto - Paris
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