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 > >
