#!/bin/sh

# Saving the RUNKF file of a calculation gives rise to the opportunity to
# restart from it to calculate properties on a grid, like densities, potentials,
# or crystal orbitals. Find more details in the user documentation (Restarts).

# Regarding the following example, in the first run we perform a single-point
# calculation for a bulk BeO system. After the calculation finished the RUNKF
# file shall be renamed to BeO.kf. In the second run we restart from this
# file. We specify to use a regular grid and ask the program to calculate a
# bunch of properties on that grid.

# == First Job: ==

AMS_JOBNAME=First $AMSBIN/ams <<eor

Task SinglePoint

System
  FractionalCoords True

  Atoms
   Be  0.             0.             0.
   Be  0.333333333333 0.333333333333 0.5
   O   0.             0.             0.375
   O   0.333333333333 0.333333333333 0.875
  END

  Lattice [Bohr]
    5.10 0              0
    2.55 4.416729559300 0
    0    0              8.328265125462
  End
End

Engine Band
  Title BeO

  NumericalQuality Basic

  xc
    GGA BP86
  end

  Basis
    Type DZ
    Core large
  end
EndEngine
eor

# == Second Job: ==

AMS_JOBNAME=Second $AMSBIN/ams <<eor

Task SinglePoint

System
  FractionalCoords True

  Atoms
   Be  0.             0.             0.
   Be  0.333333333333 0.333333333333 0.5
   O   0.             0.             0.375
   O   0.333333333333 0.333333333333 0.875
  END

  Lattice [Bohr]
    5.10 0              0
    2.55 4.416729559300 0
    0    0              8.328265125462
  End
End

Engine Band
  Title BeO_restart

  Restart
    File First.results/band.rkf
    DensityPlot
  End

  Grid
     Type Coarse
  End

  DensityPlot
     rho(deformation/fit) ! FITDENSITY_deformation_scf
     rho(fit)             ! FITDENSITY_total_scf
     rho(atoms)           ! ATOMIC_density
     v(coulomb/atoms)     ! ATOMIC_coulombPot
     v(coulomb)           ! COULOMBPOTENTIAL_scf
     vxc[rho(fit)]        ! XCPOTENTIAL_scf
  End

  NumericalQuality Basic

  xc
    GGA BP86
  end

  Basis
    Type DZ
    Core large
  end
EndEngine
eor


NSCM=1
export NSCM
echo ""
echo "Begin TOC of tape41"

$AMSBIN/dmpkf -n 1 Second.results/TAPE41 --toc

echo "End TOC of tape41"