[Wien] LDA+U

Khuong P. Ong ongpk at ihpc.a-star.edu.sg
Wed Aug 31 14:04:19 CEST 2005


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


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