[Pw_forum] Workfunction from slab calculations?

Paolo Giannozzi 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 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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