#! /bin/sh
# A bulk crystal computation for Sodium Chloride (common salt), with a
# subsequent DOS analysis, using a Restart facility to use the results from a
# preceding calculation.
# The BAND input follows slightly different conventions from the ADF input, for
# historical reasons.
# Since there are 3 data records in the Lattice block, the calculation will
# assume 3-dimensional periodicity, with lattice vectors as indicated. Note that
# lattice vectors are undefined up to linear combinations among themselves.
# Internally, the program will recombine the input vectors so as to minimize the
# size of the actually used vectors.
# The input line FractionalCoords True means that atomic positions are input as
# coefficients in terms of the lattice vectors, rather than as absolute
# (Cartesian) coordinate values.
AMS_JOBNAME=NaCl $AMSBIN/ams <