[Pw_forum] which is the local potential
giannozz at democritos.it
Sun Nov 1 09:11:35 CET 2009
On Oct 31, 2009, at 10:23 , wujianchun wrote:
> 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"?
definitely not 12; the local potential is 1. The case "11" is useful
to calculate the average potential far from a surface (e.g. for
work function calculation) since the XC potential has often a
nasty behavior when the charge density vanishes
> PS: which is the unit of the potentials in the outfiles, eV or Ry?
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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