[Wien] Asking for set up case.inst

[Khuong P. Ong]

Dear Wien2k users,

  Recently I have read the lecture note by Dr. Madsen and Dr. Novak 
"calculate the effective U in APW methods".

  There are something is unclear for me a bit. We really need your help.

  The question is about how to set up NiO.inst  for (4.5 up spin, 3 down 
spin) calculation (everthing is clear for calculation with (4.5,4) ).

  In (4.5,3) case, Ni has 7.5  3d electrons meanwhile the total number of 
Ni valance electrons is 10, Ni- 3d8_ 4s2. Is it correct that we have to set 
up the last 2.5 electron for Ni 4s? If it is so the following file is set up

  Ni (Ni 1, is considered as impurity)
Ar 3 5
3, 2,2.0      P
3, 2,2.0      P
3,-3,2.5      P
3,-3,1.0      P ===> total 7.5 electron for Ni_ 3d
4,-1,1.25    N =====> max is 1?
4,-1,1.25    N =====> max is 1?

But I'm so afraid that I'm wrong. Or I understand wrongly about case.inst? 
The User guide page 72-73, table 6.6 show that the max occupation for kappa 
= -1 is 2. But here we split them into spin up and spin down therefore the 
max occupation is 1 for each spin up/down. Am I correct?

- If not, please advice me on this.

- If it is true, could you help me to set up the NiO.inst file for the 
calculation of (4.5 spin up ,3 spin down).

The same question is for Fe2O3 (the article Europhys. Letters. 69, 777 
(2005)). Fe3+ has five 3d electrons. We don't know how to set up the 
case.inst for both calculations: (3 spin up, 2.5 spin down) and (3 spin 
up,1.5 spin down).

  The Wien2k suggested the electronic configuration for case.inst with 
3d6_4s2 (total 8 valance electrons). If we set up 5.5 or 4.5 electrons for 
Fe_3d and how about the last 2.5 and 3.5 electron?

  Please help me to clarify this puzzle. I deeply thank for your help.

Best regards,
Khuong
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050927/a8b38643/attachment.html