[Pw_forum] query
aprateek at iisermohali.ac.in
aprateek at iisermohali.ac.in
Thu May 25 12:08:02 CEST 2017
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. ?
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