[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

(those were the lines that you marked)

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

I guess I now understand how WIEN treats core, semicore and valence states and of
course it is my decision which states to treat as which. With those values you stated, 
I understand that setting the cutoff-energy to -1.0 Ry will include Carbon 2s-states
which therefore are included into the valence shell. 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.

Sincerely,  
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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