Example: Broken spin-symmetry: Fe4S4
************************************

"Download Fe4S4_BrokenSymm.run"

   #! /bin/sh


   # This calculation shows a spin-flip restart feature that allows to exchange
   # alpha and beta fit coefficients for selected atoms upon restart. First the
   # high spin configuration with 8 more alpha-electrons than beta-electrons is
   # calculated (S_z=4). Next the broken spin-symmetry configuration is calculated
   # (S_z=0), using the subkey spinflip in the restart key. In this case the spin
   # will be flipped for iron atoms 1 and 2. Note that the used symmetry C(2v) is
   # lower than the actual symmetry T(d), such that iron atoms 1 and 2 can have a
   # different spin than iron atoms 3 and 4.


   AMS_JOBNAME=HighSpin $AMSBIN/ams <<eor
   System
     atoms
        Fe      -0.000000000000      -1.256142548900       0.888226914500
        Fe       0.000000000000       1.256142548900       0.888226914500
        Fe      -1.256142548900       0.000000000000      -0.888226914500
        Fe       1.256142548900      -0.000000000000      -0.888226914500
        S       -1.845393493800       0.000000000000       1.304890253400
        S        1.845393493800      -0.000000000000       1.304890253400
        S       -0.000000000000      -1.845393493800      -1.304890253400
        S        0.000000000000       1.845393493800      -1.304890253400
     End
   End

   Task SinglePoint

   Engine ADF
     Title Fe4S4 High-spin configuration

     Unrestricted Yes
     SpinPolarization 8.0

     symmetry C(2v)

     XC
       GGA OPBE
     End

     ! Omit printing of SFOs, populations, etc. since they may change per computer
     ! In real-life calculations you may want to have them
     NoPrint SFO SCF FIT NUMINT MDC DensityAtNucleus
   EndEngine
   eor


   AMS_JOBNAME=LowSpin $AMSBIN/ams <<eor
   System
     atoms
        Fe      -0.000000000000      -1.256142548900       0.888226914500
        Fe       0.000000000000       1.256142548900       0.888226914500
        Fe      -1.256142548900       0.000000000000      -0.888226914500
        Fe       1.256142548900      -0.000000000000      -0.888226914500
        S       -1.845393493800       0.000000000000       1.304890253400
        S        1.845393493800      -0.000000000000       1.304890253400
        S       -0.000000000000      -1.845393493800      -1.304890253400
        S        0.000000000000       1.845393493800      -1.304890253400
     End
   End

   Task SinglePoint

   EngineRestart HighSpin.results/adf.rkf

   Engine ADF
     Title Fe4S4 low-spin configuration

     Restart
       SpinFlip 1 2
     End

     Unrestricted Yes
     SpinPolarization 0.0

     symmetry C(2v)
     
     XC
       GGA OPBE
     End
   EndEngine
   eor
