[Wien] question on :CHAXXX

[whoming]

Dear P. Blaha,
          
         Thank you very much. I have  forgotten that these two comes from
spin-up and spin-down, respectively. Just as you pointed out that :MM035 
is 2.32422.
         In the :QTL035, the S (0.0695) comes from 4s orbital. Am I right?
P and D of course come from 3p and 3d?
And then this Co atom is charged with +2.39362 (15-7.468-5.137) ?! And 
can I say that Co is in +2 or +3 ionic state?
         But I don't know why 3p comes into the valence band, because in the
case.inst file it is:
Co 1
Ar 3 5
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
          According to the USERGUIDER pp68, "Ar"(1s22s22p63s23p6) specifies
the core state configuration. And "3" is the number of (valence) orbitals, which 
corresponding to (3,2), (3,-3), (4,-1)? Then what about "5"?
           Thank you!

          The following is my USERGUIDER says: 
line 2: free format
config
config specifies the core state configuration by an inert gas (He, Ne, Ar, Kr,
Xe, Rn) and the number of (valence) orbitals (without spin). (In the
example given above one could also use Ar 3 and omit the 3s and 3p
states.) The atomic configurations are listed in the appendix and can
also be found online using periodic table, a shell script which displays
SRC/periodic.ps with ghostview)
----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, November 06, 2003 10:05 PM
Subject: Re: [Wien] question on :CHAXXX


> >          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
> --------------------------------------------------------------------------
> 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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