Example: Restart SCF for properties calculation
***********************************************

"Download RestartProperties.run"

   #!/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 $AMSBIN/ams <<eor

   Task SinglePoint 

   System
     GeometryFile polyethylene.xyz
   End

   Engine Band 
     Unrestricted True
   EndEngine
   eor

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

   AMS_JOBNAME=prop $AMSBIN/ams <<eor

   Task SinglePoint 

   System
     GeometryFile polyethylene.xyz
   End

   Engine Band
     Unrestricted True

     Restart
       SCF
       File ToBeRestarted.results/band.rkf
     End

     DOS
       CalcDOS 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:"
   $AMSBIN/amsreport prop.results/band.rkf -r 'DOS%Total DOS##1'

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

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

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

   echo 'Done extracting properties'
