The very concept if "k-point sampling" applies to periodic systems. Interfaces, by definition, break translational invariance. If you want to study them with periodic models (only choice with QE) you have to build such a model first, i.e. you have to define a suitable supercell. SB - SISSA
-- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 21:18, Tram Bui <trambui at u.boisestate.edu> wrote: > Dear QE Users, > > I'm currently running into this issue and I wonder how the k-points can > be chosen for a simple total energy calculation of a system includes an > interface between two different crystal structures such as hexagonal cubic > structure and simple cubic structure. Would anyone please give me some > suggestions? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/e39d8e9a/attachment.html
