Hong, SamPyo wrote: > Hi, > > As the subject title says, I am intereted in calculations of workfunction for > a given slab (surface). (I'm afraid that this topic may have been covered, > but as I did some search on the pw_forum archive, I couldn't find a result > though.) > > How can workfunction be calculated in the code? As the total potential can > be calculated using pp.x (plot_num=1), can work-function be the difference > between the potential energy at the vacuum (in a supercell) and the Fermi > energy which is given by the code? > > Thanks. > > Sampyo Hong > _______
Hi Sampyo, here is the link: http://www.democritos.it/pipermail/pw_forum/2006-April/003887.html nicola -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
