[Pw_forum] U calculation in GGA+U
Peng Chen
pchen at ion.chem.utk.edu
Sun Dec 2 18:02:04 CET 2012
Dear All,
In the calculations of U, I remember that I got some advice from the forum
that the equivalence of the ions is determined by space group symmetry
not site symmetry. E.g AB2O3, B ions has 2 different site symmetries
(B(1) B(2)). We should only run the calculation on perturbing B ions. But
from Dr. Matteo Cococcioni's paper (PRB 71, 035105 (2005)), both Fe1 and
Fe2 of fayalite are perturbed and have different U values. I think Fe1 and
Fe2 are different in site symmetry. So I am just curious which is the
best way to do the same kind of calculations.
--
Best Regards.
Peng
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