[Wien] core orbitals for Europium

[Anurag Chaudhry]

Thank you Dr. Cottenier,

I followed your suggestion and could plot 5d states as well as 4f for Europium.

I would like to now proceed to do a constrained calculation as prescribed in Madsen & Novak notes to determine the effective U parameter for Europium 4f states.  In this regard I have a question.

The SrI2_Eu.inc (for Eu doped SrI2) file says something like the following for Eu

14 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)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
.....
while the SrI2_Eu.inst file has the following information --

Eu
Xe 4
4, 3,3.0  N
4, 3,0.0  N
4,-4,3.0  N
4,-4,0.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
.....

According to the Madsen & Novak notes I should include the 4f states in the core. And they recommend doing two calculations - one with 4 up 3.5 dn and another with 4 up 2.5 dn constrained f electrons.  Is this right for Europium ??

For Ni in NiO the notes indicate the headers of the files should look like

NiO.incup_+.50: NiO.incdn_+.50 
7 1.00          7 1.00 
1,-1,2          1,-1,2 
2,-1,2          2,-1,2 
2, 1,2          2, 1,2 
2,-2,4          2,-2,4 
3,-1,2          3,-1,2 
3, 2,4          3, 2,4   <= line added 
3,-3,5          3,-3,4      <= line added

for a calculation with 4.5 up 4 dn electrons.  The notes mention the above changes to the files for the case of 8.5 constrainted d electrons but I am not able to understand how this is achieved ??  To me it appears that we have 9 spin-up and 8 spin-dn electrons.

Thank you very much for prompt and precise replies earlier.

regards,
Anurag


      
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