[QE-users] Total and absolute magnetization not converging to the same value

[a.pramos]

Dear users,

I'm performing a relaxation of and Ir doped Ni(OH)2 101 slab, having 
built it from a previously relaxed 3x3x3 supercell. I am fixing all 
atoms but those on the surface to make convergence faster, but still, I 
am getting trouble converging it due to the divergence between total and 
absolute magnetization. The total magnetic moment per unit cell of 
Ni(OH)2 is 2 uB, having Ni two unpaired electrons.

My calculations on the 3x3x3 Ni(OH)2 supercell were performed setting 
the total magnetization to 54, but applying that same value to the 
calculations with the slab caused the absolute magnetization to diverge 
past that value, making convergence impossible. Changing the 
tot_magnetization value to that indicated by absolute magnetization 
caused the same problem to be repeated with an even bigger value. For 
this reason, I decided to first perform a relaxation with smearing 
occupations to obtain the objective magnetization value and then 
applying it to the actual calculation with fixed, but still there is no 
way for it to converge. Starting magnetization are set to 0 for O and H, 
and 1 for Ni and Ir.
Please find attached one of my inputs and outputs.

Best wishes,
Álvaro
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