> I would like to know how I can transform a cluster (say a CNT cluster) into a > unit cell so that it can be computed with VASP or quantum espresso.
It depends on what you want. If you want a unit cell of the cluster with empty space around it, you use Crystallography -> Add Unit Cell and change the cell parameters as you want. If you want to extract the unit cell from the center of the cluster, that’s a bit more difficult. -Geoff ------------------------------------------------------------------------------ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
