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
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20121202/23b58505/attachment.html
