wangqj1 wrote: > Dear pwscf users; > Could someone tell me 'how to compute surface energy and adsorbed energy '? > whether the surface energy is the whole energy or not ? > I am looking forward to your advice . > Thanks! > >
To follow-up on Stefano Baroni's suggestions, you could also look at the first lectures of: http://ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/index.htm Both Lab 1 (classical potentials) and Lab 2 (quantum, using Quantum-ESPRESSO) deal with surface energies. 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