[Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration

[Peter Blaha]

> (ii) When considering the GGA+U+SOC (spin-orbit coupling), I find that
> the results on spin-magnetic moment in a cell significantly changes with
> respect to GGA+U.
> For example,
> With GGA+U             ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =
> 5.00042
> With GGA+U+SOC  ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =     4.72942

If you did not make any other mistake, it means that without SO you have 
probably an insulating state, while with SO you got a metal.

> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N   intermediate spin:    low spin
> 3,-3,3.0  N      2.0                  1.5
> 3,-3,0.0  N      1.0                  1.5
> 4,-1,1.0  N
> 4,-1,1.0  N-- 

But there is NO guarantee, that these starting configurations yield the 
desired states.

Evendually, you can manually modify the case.dmatup/dn files and run
-orbc   or for a FM you can use runfsm

Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671