DFT+U Hubbard Correction on an Unconventional Atom not already configured in Quantum ESPRESSO
Channel: Phys Whiz
Date: 2019-05-06

In this Quantum ESPRESSO tutorial, I show you how to run a DFT+U calculation for an element that is not already configured. 

Essentially, one has to supply the n,l and occupancy of the orbitals for which the correction is desired.

The necessary files to be edited are PW/src/tabd.f90, Modules/set_hubbard_l.f90, Modules/set_hubbard_n.f90 (only in newer versions)