[Wien] question on :CHAXXX

[Peter Blaha]

>          In my recently calculation, :CHAXXX of one atom
> in case.scf file varites between about 7.4 and 5.1 alternately as the following last four scf-cycle and at last
> convergy to 5.141914:
>
> :CHA035: TOTAL CHARGE INSIDE SPHERE  35 =     7.468536
> :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL035: 0.0695 3.0379 4.3507 0.0090 1.0166 1.0047 1.0165 0.8659 0.8518 0.8743 0.8884 0.8700
>
> :CHA035: TOTAL CHARGE INSIDE SPHERE  35 =     5.137844
> :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL035: 0.0627 3.0285 2.0364 0.0081 1.0139 1.0007 1.0139 0.2548 0.3065 0.5783 0.3024 0.5944

You are doing a spin-polarized calculation and what you see is spin-up and
spin down. This gives a Co moment around 2.3, which you should see from
:MMI035

Your interpretation with "9 Co valence" electrons is also wrong. As can be seen
above you have three p-electrons (in each spin), which come from the Co-3p
states, which are included in the valence, so you have 15 Co valence e.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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