[Wien] Enquiry on the core hole method for optics.

[Pranjal Nandi]

Dear Community Member,

I have an enquiry on the core hole electron method for using the optics task. I did the exercise (tutorials) on the MgO and it was easy to follow the steps there as the core state was very limited.

However when I am doing the same for HfO, I am confused as to which electron should I remove from the core as there are multiple core states (for which N and Kappa, the OCCUP should be reduced by 1 and should I do the same for all the atoms as the symmetry has been broken?).

Requesting your kind guidance on the same.

My .inc file looks like this (yes, I have splitted the atoms to break the symmetry intentionally and have chosen spin polarisation).

14 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,1               ( 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)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
14 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,1               ( 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)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
14 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,1               ( 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)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
14 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
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)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
0

Thank you.

Regards,
Pranjal




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