On 06/12/2018 06:09 PM, Konrad Gruszka wrote:

OCCUPATIONS
1
1

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 tot_magnetization=0.

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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