[Wien] Ce 4f open cores

[Peter Blaha]

You have to understand the meaning of the input in case.inc:

 > 15 0.80  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT

as the comment says, the "15" is the number of orbitals listed below. As 
your input files has only 14 lines, you must have increased this already.

So what is missing is the definition of a 4f orbital ( or 4f and 4f*) 
with N electrons.
The comment next to the orbitals tells you, what the 3 numbers are:
N,KAPPA,OCCUP

Obviously, N is the principal QN, occup the occupation, and kappa the 
relativistic QN (for definitions check the UG).

So a 4f-5/2 orbital (note the relativistic nomenclature) with one 
electron would be specified with:
4,3,1    (and you can put max of 6e into it.

If you have more electrons, you need to specify a second line:
4,-4,XX       this is a 4f-7/2 orbital with the rest of the electrons.



On 03/09/2018 07:34 AM, Arena Konta wrote:
> Hi All,
>   
> I follow the the instruction "open core" treatment of 4(5)f electrons. I have to shift the energy for Ce 4f by 0.8, so I changed the first line, but I don't know which else lines modified/remove and why?
>   
>   
> 15 0.80  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)
> 0
>   
> Thank you in advance
> Arena, Moscow
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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