rprim and xred for hex structure
Posted: Mon Sep 26, 2011 9:39 am
I want to make an input file for hexagonal crystal structure of ZnO, for two atoms per unit cell it is ok. If I want to generate supercell, then how I modify my atomic positions, and what is the value of rprim should I use.
and same set of k-point mesh (ngkpt) should be used or not.
Ashish
and same set of k-point mesh (ngkpt) should be used or not.
Ashish