[Wien] where can i find the energy to eliminate semicore states

[Peter Blaha]

> > ->>>      E( 0)=   -3.4675   E(BOTTOM)=   -3.770   E(TOP)=   -3.165  ->>>Ti 3s
> > ->>>      E( 1)=   -1.7250   E(BOTTOM)=   -2.180   E(TOP)=   -1.270  ->>>Ti 3p
> >  ->>>     E( 0)=   -0.7800   E(BOTTOM)=   -0.910   E(TOP)= -200.000 ->>> C 2s
>
> (those were the lines that you marked)
>
> > --->>> So the Ti 3s orbitals are around -3.4 Ry,
> >                  3p                     -1.65
> >               C  2s                     -0.15
>
> But I don't really know how you
> extracted the values you stated above from the scf-file, as I can't find them there.

You can read  E( 0):  thus this must be an "s" state. And the lines were for
Ti. You are right, nowhere you can read  "3s", this you must "know" yourself
(it ought to be "common" knowledge, or just "compare" the energies with
the energies of outputst (commonly the scf energies will be ~0.5 Ry higher
than the free atom values (becuase of the different V-zero).


                                      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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