Example: Spin-Orbit spin-polarized start-up: Cr3
************************************************

"Download Cr3_noncollinear.run"

   #! /bin/sh

   # Application of the non-collinear approach in spin-orbit coupled 
   # calculations on Cr3 using a spin-polarized start-up potential
   # that has a different magnetization direction in each region.

   # In the non-collinear approach by default ADF uses in the first SCF
   # cycle an artificial magnetic field in the z-direction that only 
   # affects spin (spin-Zeeman term).
   # In this example a different artificial magnetic field is included
   # that can have a different orientation in different regions.
   # This is similar as using a spin-polarized start-up potential, however,
   # with the key SpinOrbitMagnetization one can also choose an arbitrary
   # magnetization direction.

   # Remark: keys MODIFYSTARTPOTENTIAL and RESTART%spinflip can not be used
   # in spin-orbit coupled calculations. The key SpinOrbitMagnetization
   # should be used instead.

   $AMSBIN/ams <<eor
   System
     atoms
       Cr      -0.76594   -1.292    0.0    region=r1
       Cr      -0.76594    1.292    0.0    region=r2
       Cr       1.49188    0.000    0.0    region=r3
     End
   End

   Task SinglePoint

   Engine ADF
     relativity
       Level spin-orbit
       SpinOrbitMagnetization NonCollinear
     end
     Basis
       type TZP
       core none
     End
     symmetry nosym
     SpinOrbitMagnetization
       PerRegion
         region r1
         direction  -0.76594   -1.292    0.0
       End
       PerRegion
         region r2
         direction  -0.76594    1.292    0.0
       End
       PerRegion
         region r3
         direction   1.49188    0.000    0.0
       End
     End
     unrestricted
   EndEngine
   eor
