#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
TITLE Fe4S4 High-spin configuration

ATOMS
 Fe      -0.000000000000      -1.256142548900       0.888226914500   
 Fe       0.000000000000       1.256142548900       0.888226914500   
 Fe      -1.256142548900       0.000000000000      -0.888226914500   
 Fe       1.256142548900      -0.000000000000      -0.888226914500   
  S      -1.845393493800       0.000000000000       1.304890253400   
  S       1.845393493800      -0.000000000000       1.304890253400   
  S      -0.000000000000      -1.845393493800      -1.304890253400   
  S       0.000000000000       1.845393493800      -1.304890253400   
END

Symmetry C(2v)

CHARGE 0.0 8.0

UNRESTRICTED

BASIS
type DZ
core Large
createoutput None
END

XC
GGA OPBE
END

EPRINT
 ! Omit printing of atomic population numbers since they may change per computer
 ! In real-life calculations you may want to have them
 SCF NoPOP
END

eor

mv TAPE21 Fe4S4-high-spin.t21

"$ADFBIN/adf" <<eor
TITLE Fe4S4 LOW-spin configuration

Restart Fe4S4-high-spin.t21 &
! Make sure atoms specified in the SpinFlip keyword are symmetry-equivalent
  SpinFlip 1 2
End

ATOMS
 Fe      -0.000000000000      -1.256142548900       0.888226914500   
 Fe       0.000000000000       1.256142548900       0.888226914500   
 Fe      -1.256142548900       0.000000000000      -0.888226914500   
 Fe       1.256142548900      -0.000000000000      -0.888226914500   
  S      -1.845393493800       0.000000000000       1.304890253400   
  S       1.845393493800      -0.000000000000       1.304890253400   
  S      -0.000000000000      -1.845393493800      -1.304890253400   
  S       0.000000000000       1.845393493800      -1.304890253400   
END

Symmetry C(2v)

CHARGE 0.0 0.0

UNRESTRICTED

BASIS
type DZ
core Large
createoutput None
END

XC
GGA OPBE
END

eor