no it's Coulomb repulsion (diagonal)
Al
delamora ha scritto:
Dear WIEN2k community,
From what I understand the Hubbard Model is to calculate the
electronic repulsion inside the orbitals, specially in the 3d and 4f.
Is it an approximation for the Hartree Fock exchange?
If this is the c
Dear Wien2k users,
A. Sometime my jobs are hanged without completing a scf cycle after couple
of cycle.
So, I do two things: 1. clean_lapw and re-run the scf cycle and 2. without
do a clean_lapw I simply re-run the scf cycle.
In both cases I get conversed scf.
Is there any problem with such a cal
Dear WIEN2k community,
>From what I understand the Hubbard Model is to calculate the electronic
>repulsion inside the orbitals, specially in the 3d and 4f.
Is it an approximation for the Hartree Fock exchange?
If this is the case then it can be better calculated exact-exchange functionals
(1,
3 matches
Mail list logo
