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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