Example: NaCl: Bulk Crystal
***************************

"Download NaCl.run"

   #! /bin/sh

   # A bulk crystal computation for Sodium Chloride (common salt), with a
   # subsequent DOS analysis, using a Restart facility to use the results from a
   # preceding calculation.

   # The input line FractionalCoords True means that atomic positions are input as
   # coefficients in terms of the lattice vectors, rather than as absolute
   # (Cartesian) coordinate values.

   AMS_JOBNAME=NaCl $AMSBIN/ams <<eor

   Task SinglePoint

   System
     FractionalCoords True

     Atoms
       Na 0.0 0.0 0.0
       Cl 0.5 0.5 0.5 
     End

     Lattice    
       0.0   2.75   2.75   
       2.75  0.0    2.75   
       2.75  2.75   0.0    
     End
   End

   Engine Band
     Title NaCl

     Kspace
       Symmetric KInteg=3
     End

     Basis
       Type SZ
       Core None
     End

     Print AtomicChargesDetails

   EndEngine

   eor

   # The next run has largely the same input and provides a restart of the previous
   # run.

   # The key DOS in the block Restart tells the program to pick up the indicated
   # file as restart file and to use it for DOS analysis purposes.

   # The DOS key block details the energy grid (and range) and the file to write
   # the data to. The optional keys GROSSPOPULATIONS and OverlapPopulations invoke
   # the computation of, respectively, gross populations and overlap populations
   # (i.e. for each of these the density-of-states values in the user-defined
   # energy grid).

   AMS_JOBNAME=NaCl-restart $AMSBIN/ams <<eor

   Task SinglePoint

   LoadSystem
     File NaCl.results/ams.rkf
     Section InputMolecule
   End

   Engine Band
     Title NaCl DOS analysis (restart)

     Kspace
       Symmetric KInteg=3
     End

     Basis
       Type SZ
       Core None
     End

     Restart
       File NaCl.results/band.rkf
       SCF
     End

     DOS
       CalcPDos  True
       File      NaCl.dos
       Energies  1000
       Min      -0.5
       Max       0.5
     End

     GrossPopulations
      FRAG 1
      FRAG 2
      SUM
        1 0
        2 0
      ENDSUM
     End

     OverlapPopulations
     Left
      FRAG 1
     Right
      FRAG 2
     Left
       1 0
       1 1
     Right
       2 0
       2 1
     End

     Print AtomicChargesDetails
   EndEngine
   eor

   # Finally, we copy the contents of the DOS result file to standard output

   echo ""
   echo Contents of DOS file
   cat NaCl.dos
   echo "The End"
