[Wien] How to calculate U for 3d-fully filled

[Tuan Vu]

Thank Pro. Gavin Abo and Pro. Mehmet Topsakal

i just read paper "Calculating the effective U in APW methods. NiO // Georg
K. H. Madsen and Pavel Novak"

For NiO , element Ni (3d^6 4s^2) - has 8 d electrons. we can make two
calculations. One with 4.5 ↑, 4 ↓ and one with 4.5↑, 3 ↓ constrained
d-electrons.Have put 8.5 and 7.5 electrons into the core. So for elements
have filled eletrons (d^10)-d-fully filled . How can remove d electrons?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150601/aa79b942/attachment.html>