Dear All,
I am calculating the formation energy of defects by PWSCF. I want to correct
the E_vbm(E_vbm is the energy of the valence band maximum) so as to cancel the
background charge neutralizing the defective supercell at the charge state q,
E_vbm=E_vbm(bulk)+deltaV. Here deltaV is the averaged difference between the
local potentials far from the defect in the defective supercell and the
corresponding ones in the perfect supercell.
The question is which one, 1 total potential V_bare+V_H+V_xc, 11 the V_bare+V_H
potential or 12 the electric field potential in plot_num, corresponds the
above-mentioned "local potentials"?
PS: which is the unit of the potentials in the outfiles, eV or Ry?
Thanks!regardsJianchun Wu
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