[Wien] XPS and Case.inc,inm

[hossien rahnama]

Dear Prof. Blaha,
Hello, I want to calculate binding energies for In2O3. 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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