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

[Michael Frotscher]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hello, Wien-ML

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:

>>but where can i find the energy to eliminate semicore states? 

>First make sure your calculation is converged, then check out the energy of 
>the semicore states (e.g., in DOS, by looking at the eigenenergies printed 
>in case.scf1, ...). Then go to case.in1 and raise the lower energy value 
>(last line of the file) to an energy above the energy of the states you want 
>to eliminate. Run lapw1 and lapw2 and you can plot the charge density for 
>valence states only.
>Hope that works!

I'm not too sure about that myself; the manual states that the energy states 
of the electron shells can be found in case.scf, from which one can take the 
energy necessary to separate core and valence states. This energy can be 
entered into case.in2 (in eV, if I'm correct here) for generating the 
electron density plots. Taking the TiC example, I find:

       1.ATOM      Ti                    4 CORE STATES
:1S 001: 1S                   -359.620722 Ry
:2S 001: 2S                    -39.799855 Ry
:2PP001: 2P*                   -33.429859 Ry
:2P 001: 2P                    -32.995035 Ry

        2.ATOM      C                     1 CORE STATES
:1S 002: 1S                    -19.226872 Ry

Firstly, where have the 3s through 4s-states of the Titanium and the 
2s/2p-states of the carbon gone? And what does an energy level of 33 Rydberg 
(i.e. 449 eV) want to tell me?

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.2.2-rc1-SuSE (GNU/Linux)

iD8DBQE/jlGP/f+kgY+d9bQRAnz1AKC9pJiC5uKBTMU6oW5hBsSRBAxW+wCfT2p0
aESl24jeqxETzigpzyG1Dyg=
=ORRX
-----END PGP SIGNATURE-----