Example: Spin-Orbit unrestricted non-collinear: Tl¶

#! /bin/sh


# Application of the Spin-Orbit relativistic option (using double-group
# symmetry, in this case NOSYM) to Tl using the collinear and non-collinear
# approximation for unrestricted Spin-Orbit calculations

# Note: For the collinear and the non-collinear approximation one should use
# symmetry NOSYM and use the key UNRESTRICTED.

# == Tl scalar restricted ==

AMS_JOBNAME=Scalar $AMSBIN/ams <<eor
System
  atoms
     Tl 0 0 0
  end
end

Task SinglePoint

Engine ADF
  title Tl scalar restricted
  beckegrid
    quality good
  end
  basis
    PerAtomType Symbol=Tl File=ZORA/TZ2P/Tl.4f
    CreateOutput Yes
  end
  relativity
    level scalar
    formalism ZORA
  end
  xc
    gga Becke Perdew
  end
EndEngine

eor

# == Tl spinorbit restricted ==

AMS_JOBNAME=SpinOrbit_Restricted $AMSBIN/ams <<eor
System
  atoms
     Tl 0 0 0
  end
end

Task SinglePoint

Engine ADF
  title Tl spinorbit restricted
  beckegrid
    quality good
  end
  eprint
    sfo eig
  end
  fragments
     Tl Scalar.results/adf.rkf
  end
  relativity
    level spin-orbit
    formalism ZORA
  end
  xc
    gga becke perdew
  end
EndEngine

eor

# == Tl spinorbit collinear z-axis ==

AMS_JOBNAME=SpinOrbit_Collinear $AMSBIN/ams <<eor
System
  atoms
     Tl 0 0 0
  end
end

Task SinglePoint

Engine ADF
  title Tl spinorbit collinear z-axis
  beckegrid
    quality good
  end
  eprint
    sfo eig
  end
  fragments
     Tl Scalar.results/adf.rkf
  end
  relativity
    level spin-orbit
    formalism ZORA
    spinorbitmagnetization collinear
  end
  symmetry nosym
  unrestricted
  xc
    gga becke perdew
  end
EndEngine

eor

# == Tl spinorbit noncollinear ==

AMS_JOBNAME=SpinOrbit_NonCollinear $AMSBIN/ams <<eor
System
  atoms
     Tl 0 0 0
  end
end

Task SinglePoint

Engine ADF
  title Tl spinorbit noncollinear
  beckegrid
    quality good
  end
  eprint
    sfo eig
  end
  fragments
     Tl Scalar.results/adf.rkf
  end
  relativity
    level spin-orbit
    formalism ZORA
    spinorbitmagnetization noncollinear
  end
  symmetry nosym
  unrestricted
  xc
    gga becke perdew
  end
EndEngine

eor

# == Tl spinorbit noncollinear ==

AMS_JOBNAME=SpinOrbit_SOUEXACT $AMSBIN/ams <<eor
System
  atoms
     Tl 0 0 0
  end
end

Task SinglePoint

Engine ADF
  title Tl spinorbit noncollinear
  beckegrid
    quality good
  end
  eprint
    sfo eig
  end
  fragments
     Tl Scalar.results/adf.rkf
  end
  relativity
    level spin-orbit
    formalism ZORA
    spinorbitmagnetization noncollinear
    souexact
  end
  symmetry nosym
  unrestricted
  xc
    gga becke perdew
  end
EndEngine

eor