Example: Restart SCF for properties calculation¶

#!/bin/sh

# This example shows how to restart the SCF and compute various properties, like
# a density of states, and a band structure 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)
# ===============================================

AMS_JOBNAME=ToBeRestarted $ADFBIN/ams <<eor

Task SinglePoint 

System
  GeometryFile polyethylene.xyz
End

Engine Band 
  Unrestricted True
EndEngine
eor

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

AMS_JOBNAME=prop $ADFBIN/ams <<eor

Task SinglePoint 

System
  GeometryFile polyethylene.xyz
End

Engine Band
  Unrestricted True

  Restart
    SCF
    File ToBeRestarted.results/band.rkf
  End

  DOS
    Enabled True
  End

  BandStructure 
    Enabled True
    DeltaK 0.3
    EnergyAboveFermi 10.0
  End

  EffectiveMass
    Enabled True
  End
EndEngine 
eor


echo 'Extract some properties from the rkf file:'

echo "Density of States:"
$ADFBIN/adfreport prop.results/band.rkf -r 'DOS%Total DOS##1'

echo "Band curve:"
$ADFBIN/adfreport prop.results/band.rkf -r 'band_curves%Edge_1_bands##1'

echo "Fab bands:"
$ADFBIN/adfreport prop.results/band.rkf -r 'band_curves%Edge_1_fatBands##1'

echo "Effective Mass:"
$ADFBIN/adfreport prop.results/band.rkf -r 'EffectiveMass%EffectiveMasses##1'

echo 'Done extracting properties'