[Pw_forum] about GGA+U calculation

Surender surender_kumar at iitb.ac.in
Wed Dec 24 12:52:28 CET 2014

Dear Bipul,

> So if I use Hubbard_U(1) =12.0, Hubbard_U(2)=6.5,
> so does it mean that the U applied in Zn- d states and Oxygen p-state
> only?
that's correct, as Paolo said it's hard coded in flib/set_hubbard_l.f90
which clearly indicates to which l manifold U is applied. In your case

For Zn
hubbard_l = 2  -> it's applied to d manifold

For O
hubbard_l = 1  -> it's applied to p manifold

IIT Bombay

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