On 07/21/2010 10:59 AM, Masoud Nahali wrote: > Dear PWscf Users > > For the graphite bulk, in the output file I see "24 Sym.Ops." but for > the graphite surface (a slab with 10 angstrom vacuum) I see "6 > Sym.Ops." . Is this plausible and correct ?
The symmetry operations are determined correctly in the code. The symmetry group that you get for a graphite slab depends on which type of graphite you consider (i.e. hexagonal or Bernal) and how you build your slab. If your system has a mirror plane coinciding with z=0 (assuming z to be the stacking direction), then you will get 24 operations for an hexagonal graphite slab and 12 for a Bernal graphite slab (which is the maximum of the symmetry operations possible for each of the two systems). To get more information about the symmetry on the output you can specify verbosity='high'. HTH GS > I appreciate your help. > > Many Thanks > Masoud Nahali > SUT > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100721/12f5439c/attachment.htm
