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

[tran at theochem.tuwien.ac.at]

(i) I don't know Sr2CoO4, but if Co1 and Co2 are inequivalent (e.g., they
have a different environment), then maybe this is not surprising.

(ii) SPIN MAGNETIC MOMENT IN CELL is the number of up-electrons minus the
number of down-electrons.

(iii) You can use "instgen_lapw -ask" to generate case.inst. Don't
forget, before "runsp_lapw - ...", to generate the electron density:
x lstart
x dstart
x dstart -up
x dstart -dn


On Wed, 2 Oct 2013, Kalpana wrote:

> Dear wien-users,
>    
> Using runsp_lapw -so I obtain the converged results for Sr2CoO4 doped with La to Sr-site:
> 
> With U=4 eV for Co1 and Co2, I obtain their spin-moment as:
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    1.83531
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    2.60958
> 
> orbital moment as:
> :ORB001:  ORBITAL MOMENT:  0.00000  0.00000  0.81759 PROJECTION ON M  0.81759
> :ORB002:  ORBITAL MOMENT:  0.00000  0.00000  0.76033 PROJECTION ON M  0.76033
> 
> total spin-moment in a cell is:
> :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =     4.72942
> 
> 
> My question here are:
> 
> (i) Why Co1 having less spin-moment have larger orbital moment compared to Co2
> (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
> 
> Could you please clarify if the SPIN MAGNETIC MOMENT IN CELL with GGA+U+SOC calculations is the effective moment or something
> else because if we add.
> 
> (iii) I also could not understand how to create:
>    (a) High-spin configuration
>    (b) Intermediate spin configuration
>    (c) Low-spin configuration
> from the given case.inst for Co atoms. Please help to generate this spin-configurations!
> For my studied system, the case.inst file of Co atoms looks like:
> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,3.0  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N
> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,3.0  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N
> 
> 
> I need your assistance to resolve these issues...
> Thanks
> Kalpana
> 
>