Example: Restart SCF for properties calculation

Download RestartProperties.run

This example shows how to restart the SCF and compute various properties, like a density of states, and a bandstructure plot, or the effective mass.

# =======================
# polyethylene .xyz file:
# =======================

cat << eor > polyethylene.xyz
6

C      -0.623348981    -0.055000000     0.425969423
C       0.633348981     0.015000000    -0.422636089
H      -0.633348981     0.964974570     1.055290696
H      -0.623348981    -0.914974570     1.055290696
H       0.633348981     0.904974570    -1.051957363
H       0.613348981    -0.914974570    -1.061957363
VEC1    2.553395923     0.000000000     0.000000000
eor

# ===============================================
# Simple single point calculation (no properties)
# ===============================================

$ADFBIN/band <<EOF
  GeometryFile polyethylene.xyz

  BasisDefaults
    BasisType DZ
  End

  Unrestricted

  End input
EOF

mv RUNKF restart.runkf


# ===================================
# Restart and compute some properties
# ===================================

$ADFBIN/band <<EOF
  GeometryFile polyethylene.xyz

  BasisDefaults
    BasisType DZ
  End

  Unrestricted

  Restart
    SCF
    File restart.runkf
  End

  DOS
    Enabled True
  End

  BZStruct
    Enabled True
    DeltaK 0.3
  End

  EffectiveMass
  End

  End input
EOF