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 -------------- next part -------------- A non-text attachment was scrubbed... Name: Au_FCC.in Type: application/octet-stream Size: 782 bytes Desc: Au_FCC.in Url : http://pwscf.org/pipermail/pw_forum/attachments/20131115/f8838066/attachment.obj
