[Pw_forum] different ways to calculate charges on atoms

[Hanghui Chen]

Dear QE developers,
     I have a very naive question. It seems that there are two ways to
calculate the charges on atoms in QE. One is to use the Lowdin orbitals to
do the atomic projection and get the charges on different orbitals. The
other way is to turn on Hubbard U and calculate the occupation on the
localized orbitals. Recently, I tested LaNiO3 and found the two methods
give different results of the charge on Ni d orbitals. I would like to know
whether this is normal and if yes, is that because the Ni d orbitals are
different in the two approaches?
    Thank you very much.

Hanghui Chen
Department of Physics
Yale University
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