[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva & Tran sir)

[Lyudmila Dobysheva]

19.08.2013 08:58, venkatesh chandragiri wrote:
 > But, i have another case where i got large negative spin magnetic
 > moment with proper SCF convergence.
 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =    -0.90492
 > :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00955
 > :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.00741
...
 > :MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06525
 > :MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05740
 > According to you, the nature of the above sample is not
 > anti-ferromagnetic like. But, by seeing the above data what kind of
 > magnetic nature you guess. Is it Ferri-magnetic like..?

Dear Venkatesh,

I have dealt with 3d systems, and in them the magnetic moments are 
usually larger (Fe, Ni, Cr). But I can believe that there exist systems 
with such small atomic moments. I would say that, in the case that you 
show us, the structure is certainly ferromagnetic, not ferri, because in 
ferri there are both positive and negative moments with a summary 
magnetization not equal to zero. And you have atoms with close to zero 
magnetic moments (0.009 - 0.007 u_B, they are induced by neighbors) and 
atoms with a small but certain moment (-0.06525 -0.05740). By the way, 
make grep for MMI037, MMI041 and other, and check if the moments are 
stable and there really is a convergence achieved over their magnetic 
moments separately.
grep 'MMI037' case.scf

Best wishes
   Lyudmila Dobysheva
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