[Wien] Ce 4f open cores

[Laurence Marks]

Tangential to Peter's email, a comment. When you do an open core treatment,
you are a-priori deciding what the valence of the Ce is, and that the 4f
electrons are not relevant. These may or may not be valid assumptions. For
certain I think this is not valid for all Lanthanides, e.g.
https://doi.org/10.1103/PhysRevMaterials.2.025001
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mar 9, 2018 9:10 AM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

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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