[Wien] Rv: supercell TiC case core hole

[CARMEN]

Dear all,

I am wondering about how to edit super.inc and remove one core electron from the desired atom and state (1s or 2p, ...)( I don´t understand this sentence? I have tried to follow the example about supercell TiC that is described in User Guide.
 
I have attached part of my case.inc file:

 4 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)
 4
 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)
 4 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)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
 0

 
 Could you please tell me how to remove one core electron?
 


	 
	
	 
	



Any help would be appreciated.

 Best regards
 Carmen Chung
 National University San Agustin

 





 




      
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