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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