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

[Kalpana]

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
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