[QE-users] calculation of non stable state

[Lorenzo Paulatto]

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