Thank you for th reply Stefano, but are you really sure that it is ok? I have drawn in xcrysden one monolayer and does not look good at all.
thank you again El mi?, 30-11-2005 a las 16:51 +0100, Stefano de Gironcoli escribi?: > Aritz Leonardo wrote: > > >Hello all: > > > >I am trying to define a honeycomb structure (graphite) but I don't know > >how. > > > >ibrav=? > > > > > ibrav =4 (hexagonal lattice ) > > >which are the lattice vectors? > > > > > celldm(1) = a > celldm(3) = c/a > > >and atomic positions? > > > ATOMIC_POSITIONS crystal > C 0.000000000 0.000000000000 0 > C 0.333333333 0.666666666666 0 > a second layer is placed at z_crystal = 0.5 but I don't know exactly the > relative shift wrt to the xy origin > > > > > >thanks > > > >_______________________________________________ > >Pw_forum mailing list > >Pw_forum at pwscf.org > >http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
