# 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 $ADFBIN/ams <<eor
Na 0.0 0.0 0.0
Cl 0.5 0.5 0.5
0.0 2.75 2.75
2.75 0.0 2.75
2.75 2.75 0.0
# The next run has largely the same input and provides a restart of the previous
# The key DOS in the block Restart tells the program to pick up the indicated
# file as restart file and to use it for DOS analysis purposes.
# The DOS key block details the energy grid (and range) and the file to write
# the data to. The optional keys GROSSPOPULATIONS and OverlapPopulations invoke
# the computation of, respectively, gross populations and overlap populations
# (i.e. for each of these the density-of-states values in the user-defined
# energy grid).
AMS_JOBNAME=NaCl-restart $ADFBIN/ams <<eor
Title NaCl DOS analysis (restart)
# Finally, we copy the contents of the DOS result file to standard output
echo Contents of DOS file