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

[Michael Frotscher]

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Dear Dr. 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

> > > --->>> So the Ti 3s orbitals are around -3.4 Ry,
> > >                  3p                     -1.65
> > >               C  2s                     -0.15

> 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 

I think we are misunderstanding each other a bit here - of course I identified the lines 
belonging to the different states, I was just wondering how you got to "-0.15 Ry" for the
C 2s-state if the line in the scf-file states:  E( 0)=   -0.7800.

Surely I could have looked into the outputst-file for the wanted energies, but as this file is
generated before the scf-run and the userguide suggests looking at the scf-file, I did not 
give it a second thought.

Thanks for your patience,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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