[Wien] The energy to separate semicore and valencestates

[thomas.mazet]

Dear Sir,

 Just download and read the textbook of S. Cottenier (you can find it on 
the Wien website). It is quite clearly explained how to "choose" this 
energy.

 Regards,

Thomas

> 
> Dear wien-users,
>     When I plotted charge density, I found a puzzle. How to estimate the
> energy to separate semicore and valencestates? There was a sentence that
> the energy is obtained from case.scf file in usersguide.ps. Was it that
> "Energy to separate semicore and valencestates:   0.24029" for TiC case?
> But the energy is setted to -1.0 in TiC.in2 file for example of TiC.
>     Would you please help me solve these problems?
>     Thank you very much!
> =====================================================
> Mr. GuoHua Zhong
> Address:
>     Key Laboratory of Materials Physics,Institute
>     of Solid State Physics, Chinese Academy of Sciences
>     Hefei, Anhui P.O.Box 1129, 230031 P. R. China
> Telephone:
>     86-551-5591464 (Office)
> E-Mail:
>     zhgh at theory.issp.ac.cn
> 
> 
> 
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> 

-- 
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
Tel.: +33-(0)3-83-68-46-77
Fax : +33-(0)3-83-68-46-11