Surface energy =( Energy of slab - average energy of every bulk atom * number of atoms) / (2*area of surface cell)
On Fri, Nov 15, 2013 at 11:53 PM, Jack Davis <JXD231 at bham.ac.uk> wrote: > Dear Forum, > > I?m trying to calculate surface energies using PWscf, however, I am unsure > of the methodology. To begin with we calculate the bulk energy of the FCC > unit cell, using the attached input. We then calculate the energy of a 111 > slab, 10 layers thick with a 6 atom vacuum gap. The surface energy is then > calculated as, > > Surface energy = Energy of slab - (bulk energy * 10) / 2. > > I think I am probably misunderstanding the energies PWscf is giving me. > We?re getting some strange answers! > > Thank you, > Jack Davis > > School of Chemistry > University of Birmingham > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131116/dfa31ebb/attachment.html
