[Wien] LDA+U

[Khuong P. Ong]

Dear Prof. Blaha,

  Thank for your kind reply.

To what I understand if I have (LSDA+U)

case.inorb

1 3 0  (for 3 atoms)
PRATT 1.0
2 1 2
3 1 2
4 1 2
1
0.5 0.01
0.6 0.02
0.7 0.03
0

then I should have a corresponding

case.indm
-9.0   Ecut
3
2 1 2
3 1 2
4 1 2
0 0

Is that right?

Regards,
Khuong


-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050831/9356485e/attachment.html