#! /bin/sh
# This calculation shows a spin-flip restart feature that allows to exchange
# alpha and beta fit coefficients for selected atoms upon restart. First the
# high spin configuration with 8 more alpha-electrons than beta-electrons is
# calculated (S_z=4). Next the broken spin-symmetry configuration is calculated
# (S_z=0), using the subkey spinflip in the restart key. In this case the spin
# will be flipped for iron atoms 1 and 2. Note that the used symmetry C(2v) is
# lower than the actual symmetry T(d), such that iron atoms 1 and 2 can have a
# different spin than iron atoms 3 and 4.
"$ADFBIN/adf" <