[Wien] need clarification on changes in spin magnetic moment in cell after SCF run

[Lyudmila Dobysheva]

16.08.2013 11:40:01 Venkatesh wrote:
> some of the random spheres have negative moments with different amplitudes
> and the others have positive magnetic moments of different amplitudes.
> what sort of magnetic nature this indicates...?

If the atomic magnetic moments are large enough it can be a kind of 
antiferromagnetic order with a close to zero summary moment over the 
unit cell. You did not write the magnitudes of atomic moments.
If they less than 0.1 uB - maybe this is a tail of the convergence 
procedure, the scf cycle is not finished.

> can we call it as a Non-co-linear magnetic structure..?

No. This is a collinear calculation.

Best wishes
   Lyudmila Dobysheva
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