[Wien] Large magnetic moment in LaCoO3 compound in Low Spin state

[Elias Assmann]

On 11/13/2013 11:29 AM, saurabh singh wrote:
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    1.0879.
> It is well known that this compound shows zero moment in ground state
> for Low Spin.
> Why this is showing non zero moment.

One thing to keep in mind is that you can often stabilize different 
magnetic configurations (which you set in ‘lstart’, whose default is 
‘up’, not ‘nm’!).  These should be compared by total energy.

> For spin polarize calculations we apply some field in a particular
> direction to split the up and down spin to get the net moment. Is there
> any setting in wien2k_13.1 to set the field manually.

You can apply a magnetic field (in some approximation) using ‘orb’ (q.v. 
in the UG).

You can force a particular total spin magnetic moment using ‘runfsm’, 
and ‘runsp_c’ fakes a spin-polarized calculation constraining both spins 
to be the same.  A non-sp ‘run’ would, of course, also force zero moment.

HTH,

	Elias