[Wien] XPS and Case.inc,inm

[Rocquefelte]

Dear Hossien,

As Peter explained, you simply have to remove half of the core electron 
you are interested in.
In the present case your case.inc file exhibit 3 atoms types (2 In and 1 O).
If you want to estimate the binding energy of the 1s states of the 
oxygen atom using the Slater's transition state, you simply have to 
remove 0.5 in the occupation column :

 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT

1,-1,*1.5*               ( N,KAPPA,OCCUP)

 0

And you must then add 0.5 in the case.inm file (that will consist to add 
-0.5 extra charge in the density to insure electroneutrality) :

BROYD  *0.5*   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)

0.40            mixing FACTOR for BROYD/PRATT scheme

0.10  1.00      PW and CLM-scaling factors

P.S. If you have difficulties with KAPPA relativistic quantum number, 
look at the user guide p76.

Regards

Xavier


hossien rahnama a écrit :
>
> Dear Prof. Blaha,
>
> Hello, I want to calculate binding energies for In_2 O_3 . Refer to 
> James e-mail” Calculating XPS spectra in Wien2k”, Could you please let 
> me know, how to remove HALF a core electron from case.inc  and also 
> add it to case.inm to these file?
>
> ************************ Case.inc*******************************
>
> 10 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
>
> 1,-1,2               ( N,KAPPA,OCCUP)
>
> 2,-1,2               ( N,KAPPA,OCCUP)
>
> 2, 1,2               ( N,KAPPA,OCCUP)
>
> 2,-2,4               ( N,KAPPA,OCCUP)
>
> 3,-1,2               ( N,KAPPA,OCCUP)
>
> 3, 1,2               ( N,KAPPA,OCCUP)
>
> 3,-2,4               ( N,KAPPA,OCCUP)
>
> 3, 2,4               ( N,KAPPA,OCCUP)
>
> 3,-3,6               ( N,KAPPA,OCCUP)
>
> 4,-1,2               ( N,KAPPA,OCCUP)
>
> 10 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
>
> 1,-1,2               ( N,KAPPA,OCCUP)
>
> 2,-1,2               ( N,KAPPA,OCCUP)
>
> 2, 1,2               ( N,KAPPA,OCCUP)
>
> 2,-2,4               ( N,KAPPA,OCCUP)
>
> 3,-1,2               ( N,KAPPA,OCCUP)
>
> 3, 1,2               ( N,KAPPA,OCCUP)
>
> 3,-2,4               ( N,KAPPA,OCCUP)
>
> 3, 2,4               ( N,KAPPA,OCCUP)
>
> 3,-3,6               ( N,KAPPA,OCCUP)
>
> 4,-1,2               ( N,KAPPA,OCCUP)
>
>  1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
>
> 1,-1,2               ( N,KAPPA,OCCUP)
>
>  0
>
> ************************* Case.inm********************************
>
> BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
>
> 0.40            mixing FACTOR for BROYD/PRATT scheme
>
> 0.10  1.00      PW and CLM-scaling factors
>
> Hossein Asghar Rahnamaye Aliabad(PH.D Student)
> Electroceramic and Material Laboratory
> Department of Physics,Faculty of Science
> Ferdowsi University of Mashhad, Iran
> Phone: +98 511 8644047
> Web: www.um.ac.ir
> Email: ho_ra71 at stu-mail.um.ac.ir, h_rahnamay at yahoo.com
>
>
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