Example: Spin polarization: antiferromagnetic iron
**************************************************

"Download BetaIron.run"

   #! /bin/sh

   # By setting 'Unrestricted Yes' we do a spin polarized calculation. Normally
   # this would converge to the ferromagnetic solution.

   # With the SpinFlipRegion keyword we make sure that we start with an antiferromagnetic
   # density.

   # For antiferromagnetic iron we need a larger unit cell of two atoms. Since
   # these atoms appear to the program as symmetry equivalent we have to specify
   # them as separate types.

   $AMSBIN/ams <<eor

   Task SinglePoint

   System
     Atoms 
       Fe   0.0    0.0    0.0
       Fe  -1.435 -1.435  1.435 region=flip
     end

     Lattice
        -1.435  1.435  1.435
         1.435 -1.435  1.435
         2.87   2.87  -2.87
     End
   End

   Engine Band
     Title Beta iron

     Convergence
        Criterion 1.0e-4
        SpinFlipRegion flip # Flip (startup) spin density at second atom
     End

     Unrestricted Yes

     Print AtomicChargesDetails
   EndEngine
   eor

