!#/usr/bin/env python import sys import ase.io.vasp if len(sys.argv) < 3: sys.exit("Usage: %s filename N1xN2xN3" % sys.argv[0]) cell = ase.io.vasp.read_vasp(sys.argv[1]) repeats= [int(x) for x in sys.argv[2].split("x")] if len(repeats) != 3: sys.exit("Erroring parsing supercell repeat. It should be three positive numbers separated by \"x\"") ase.io.vasp.write_vasp(sys.argv[1]+"."+sys.argv[2],cell*(repeats[0],repeats[1],repeats[2]),label="supercell-"+sys.argv[2],direct=True,sort=True)