Hi, I am beginner in using Quantum Espresso. I am giving coordinates of one atom (Si 0.0 0.0 0.0) in angstrom/crystal. With ibrav=1 it forms Simple Cubic With ibrav=2 it forms Face Centred Cubic With ibrav=3 it forms Body Centred Cubic and with ibrav=1 and Si 0.0 0.0 0.0 Si 5.0 5.0 0.0 Si 5.0 0.0 5.0 Si 0.0 5.0 5.0
it forms face centred lattice. I would like to know the algorithim which Xcrysden follows during visualization? what if I want to control the no of atoms 3 or 4 in a Unit cell. ? _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
