Example: Atomic energies
************************

"Download H_ref.run"

   #! /bin/sh

   # This example consists of several atomic energy calculations:

   # - Formation energy of the H-atom w.r.t. spherical atom
   # - Formation energy of the H-atom w.r.t. spherical atom
   # - Spin polarization energy of the H-atom w.r.t. spherical atom
   # - Spin polarization (relativistic) energy of the H-atom w.r.t. spherical atom
   # - Spin polarization energy of the H-atom w.r.t. spin unrestricted atom
   # - Spin polarization (relativistic) energy of the H-atom w.r.t. spin
   #   unrestricted atom

   # XYZ file of H atom with large 2 lattice
   cat << eor > H.xyz
   1

   H 0.0 0.0 0.0
   VEC1 10.583544212 0.0          0.0
   VEC2 0.0          10.583544212 0.0
   eor


   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
      GeometryFile H.xyz
   End

   Engine Band 
      Title Formation energy of the H-atom w.r.t. spherical atom

      Print AtomicChargesDetails

      Kspace 
         Symmetric KInteg=5
      End
      Integration
         Accint 5.0
      End

      Convergence
         Criterion 1E-6
      End

      AtomType H
         Dirac H
           1  0
         VALENCE
            1S 1
         End
         
         BasisFunctions
            1S   1.58
            2P   1.0
         End
         
         FitFunctions
         End
      End
   EndEngine
   eor

   rm -r ams.results

   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
      GeometryFile H.xyz
   End

   Engine Band 
      Title Spin polarization energy of the H-atom w.r.t. spherical atom

      Print AtomicChargesDetails

      Kspace 
         Symmetric KInteg=5
      End
      Integration
         Accint 5.0
      End

      Convergence
         Criterion 1E-6
      End

      Unrestricted

      AtomType H
         Dirac H
           1  0
         VALENCE
            1S 1
         End
         
         BasisFunctions
            1S   1.58
            2P   1.0
         End
         
         FitFunctions
         End
      End
   EndEngine
   eor

   rm -r ams.results


   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
      GeometryFile H.xyz
   End

   Engine Band 
      Title Spin polarization (relativistic) energy of the H-atom w.r.t. spherical atom

      Print AtomicChargesDetails

      Kspace 
         Symmetric KInteg=5
      End
      Integration
         Accint 5.0
      End

      Convergence
         Criterion 1E-6
      End

      Unrestricted

      Relativity
         Level Scalar
      End 

      AtomType H
         Dirac H
           1  0
         VALENCE
            1S 1
         End
         
         BasisFunctions
            1S   1.58
            2P   1.0
         End
         
         FitFunctions
         End
      End
   EndEngine
   eor

   rm -r ams.results


   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
      GeometryFile H.xyz
   End

   Engine Band
      Title Spin polarization energy of the H-atom w.r.t. spin unrestricted atom

      Print AtomicChargesDetails

      Kspace 
         Symmetric KInteg=5
      End
      Integration
         Accint 5.0
      End

      Convergence
         Criterion 1E-6
      End

      Unrestricted
      UnrestrictedReference

      AtomType H
         Dirac H
           1  0
         VALENCE
            1S 1
         End
         
         BasisFunctions
            1S   1.58
            2P   1.0
         End
         
         FitFunctions
         End
      End
   EndEngine
   eor

   rm -r ams.results


   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
      GeometryFile H.xyz
   End

   Engine Band
      Title Spin polarization (relativistic) energy of the H-atom w.r.t. spin unrestricted atom

      Print AtomicChargesDetails

      Kspace 
         Symmetric KInteg=5
      End
      Integration
         Accint 5.0
      End

      Convergence
         Criterion 1E-6
      End

      UnrestrictedReference
      Unrestricted

      Relativity
         Level Scalar
      End

      AtomType H
         Dirac H
           1  0
         VALENCE
            1S 1
         End
         
         BasisFunctions
            1S   1.58
            2P   1.0
         End
         
         FitFunctions
         End
      End
   EndEngine
   eor
