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

[Michael Frotscher]

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Dear Kevin,
>        scd.ruca.ua.ac.be> more pbtio3.scf2
>         :GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
>                 Energy to separate semicore and valencestates:  -0.23419
>
>         
>         :NOE  : NUMBER OF ELECTRONS          =  50.000
>
>         :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.70230

Thanks a lot, Kevin, that was what I've been looking for. At least the 
TiC-example shows a cutoff energy of 0.26299 eV and a Fermi energy of  
0.74115 - sounds reasonable.

I guess I'll have to work some more on my current structure, a Fermi of 0.3 eV 
looks good, but a cutoff of -999 eV is not quite what I had in mind ;-)

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