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

[Lyudmila Dobysheva]

22.08.2013 12:44, venkatesh chandragiri wrote:
> :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06521
> :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06524
> :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06525
> ------------------------------------------------------------------------------------------------------
> :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05732
> :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05738
> :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05740
> --------------------------------------------------------
> :DIS  :  CHARGE DISTANCE       ( 0.0001006 for atom   30 spin 1)
> 0.0000607
> :DIS  :  CHARGE DISTANCE       ( 0.0001967 for atom   14 spin 2)
> 0.0000709
> :DIS  :  CHARGE DISTANCE       ( 0.0000968 for atom   31 spin 2)
> 0.0000502
> --------------------------------------------------------------------------
> "and there really is a convergence achieved over their magnetic moments
> separately."
> i have not understood the above line, can you please elaborate this...or
> else i need to do any other tests other than you suggested in your
> earlier mail...?

The standard :DIS parameter shows you an integrated (over the cell) 
convergence, and if you are interested in some local parameter you 
should make sure that this parameter has also achieved convergence. Your 
data above tell that both global convergence (:DIS) and local moments 
(:MMI037 and :MMI041) are good. So, I'd say that you certainly have a 
magnetic solution with nonzero magnetic moments. Now, check the total 
energies in order to determine the ground state.

Best wishes
   Lyudmila Dobysheva
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