[Wien] the effective U calculation

JinBo LI jgxjb_li at yahoo.com
Tue May 23 08:55:56 CEST 2006


Dear everyone,

I am learning the LAPW calculation. 

The working code is Wien2k_031.

Now I try to calculate the effective U following the
instructions in the example of NiO by Madsen and
Novak, however, I can not find where the NiO.incup and
NiO.incdn files were taken in the calculation. I check
the uplcore.def (and dnlcore.def), it is the NiO.inc,
in fact as the input file. In this way, the d
electrons for the impurity Ni are not included in the
core.

Where does the wrong take place? Could anyone tell me
how to make a correct effective U calculation?

Dest regards,

Jb Li

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