[Wien] question on :CHAXXX

[Peter Blaha]

>          In the :QTL035, the S (0.0695) comes from 4s orbital. Am I right?
> P and D of course come from 3p and 3d?

Of course.

> 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?

No. The charge inside your sphere depends on RMT and is NOT an absolute
number. You may use   x aim (-c) and perform aBader analysis to get
ONE definition of a charge.

>          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

Yes, this specifies the atomic configuration of Co and you are interpreting
these values correctly. However, when running you specify a
"core-seperation energy", usually   -6.
And this value determines what in your bandstructure calculation will be
valenec and what goes into core. All atomic states with E < -6.0 will be
core states, all other valence.

Now check your case.outputst file to see which Co states are below and above
the -6.0 Ry.

                                      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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