Example: GO poly-ethyleen
*************************

"Download GO_PEChain.run"

   #!/bin/sh


   # first run: optimize coordinates with a fixed unit cell

   AMS_JOBNAME=fixed $AMSBIN/ams << eor

   Task GeometryOptimization

   GeometryOptimization
     Convergence Gradients=0.0001
   End

   System
       Atoms [Bohr]
           C  -1.20630475   0.00000000   0.80181600
           C   1.20630475   0.00000000  -0.80181600
           H  -1.20630475   1.68180819   1.99106085
           H  -1.20630475  -1.68180819   1.99106085
           H   1.20630475   1.68180819  -1.99106085
           H   1.20630475  -1.68180819  -1.99106085
       End
       Lattice [Bohr]
          5.7 0 0
       End
   End

   Engine DFTB
      ResourcesDir Dresden
      Model DFTB0
      KSpace
          Type Symmetric
          Symmetric KInteg=5
      End
      Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid ...
   EndEngine

   eor


   # second run: also optimize lattice vectors

   AMS_JOBNAME=lattice $AMSBIN/ams << eor

   Task GeometryOptimization

   GeometryOptimization
     Convergence Gradients=0.0001
     OptimizeLattice yes
   End

   System
       Atoms [Bohr]
           C  -1.20630475   0.00000000   0.80181600
           C   1.20630475   0.00000000  -0.80181600
           H  -1.20630475   1.68180819   1.99106085
           H  -1.20630475  -1.68180819   1.99106085
           H   1.20630475   1.68180819  -1.99106085
           H   1.20630475  -1.68180819  -1.99106085
       End
       Lattice [Bohr]
          5.7 0 0
       End
   End

   Engine DFTB
      ResourcesDir Dresden
      Model DFTB0
      KSpace
          Type Symmetric
          Symmetric KInteg=5
      End
      Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid ...
   EndEngine

   eor
