Dear Wien2k users,
I am new in Wien2k code. I want to calculate the effective U for NiO. I
want to know, how to put the constrained number of d electrons in the core.
Ni2+ has 8 d electrons. In order to calculate U, two calculations one with
4.5 up, 4 dn electrons, and second one with 4.5 up and 3 dn constrained
d-electrons for one of the Ni atoms are necessary according to ref: G. K.
H. Madsen and P. Nov´ak, Europhys. Lett. 69, 777 (2005). I want to know,
how NiO.incup and NiO.incdn files are made such that the 4.5 up
and 4 dn constrained d electrons are included in the core for 1st
calculations. Plese shed a light on this. Thanks $ Regards Sohan Lal _______________________________________________
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