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 Regards, Surender IIT Bombay _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
