[Pw_forum] magnetic calculations,

[ZARA NBSH]

Dear all,
These are very easy runs but I've confused  with the results!

When I run scf for O atom with nspin=2 and a large vacuum, it gives me
"Magnetic moment per site" in each iteration as below

 Magnetic moment per site:
     atom:    1    charge:    5.99    magn:    1.99   constr:    0.0000

But if i run a same calculation for OH molecule, the results are  as bellow

     Magnetic moment per site:
     atom:    1    charge:    1.8640    magn:    0.3286    constr:    0.0000
     atom:    2    charge:    0.4127    magn:   -0.0041    constr:    0.0000

I confused with the charge parameter, why it's not 6 (or close to 6) for O
atom (atom: 1 ) in the OH molecule?

The total and absolute magnetization for OH molecule are 1 mu_B and they
are reasonable but I don't understand why charge of O atom is reduced.
I also checked  it with different PPs and also different  version of pwscf.

I really appreciate your help.
Z
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