[Pw_forum] Workfunction from slab calculations?
giannozz at nest.sns.it
Mon Aug 2 19:01:27 CEST 2004
On Thursday 29 July 2004 19:03, Georg Heimel wrote:
> i guess that some constants have been dropped in PWscf
> (like v_c(G=0) or the "alpha"-term from the pseudopotentials).
not that I know. The potential at G=0 is given by the "alpha"-term
(the limit of (V_H+V_loc)(G) for G->0) plus V_xc(G=0).
> PS: by the way: what units is the electrostatic potential given in?
atomic (rydberg) units. Potentials are actually multiplied by e and
have the dimensions of an energy.
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
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