Example: Polarizabilities including spin-orbit coupling: AgI¶

Download AgI_SO_Pol.run

#! /bin/sh


# Example shows an frequency-dependent ZORA calculation of complex linear
# response of AgI including spin-orbit coupling.

# The polarizability is calculated using the AORESPONSE key, in which spin-orbit
# coupling is taken into account. In this case a spin-restricted calculation is
# required, but, unlike the rest of AORESPONSE, also NOSYM. In this example
# lifetime effects are included.


"$AMSBIN/ams" <<eor

  Task SinglePoint

  System
    ATOMS
      Ag   0.0 0.0  1.2723
      I    0.0 0.0 -1.2723
    END
  End

  Engine ADF
    TITLE AgI,SO-ZORA
    basis
      type TZ2P
      core None
    end
    symmetry nosym
    allpoints
    BeckeGrid
     quality good
    End
      linearscaling 9.0
    End
    xc
      lda VWN
    end
    relativity
      level spin-orbit
    end
    aoresponse
      scf 
      frequencies 0.085 [Hartree]
      lifetime 0.007
      ALDA
      EL_DIPOLE_EL_DIPOLE
    end
  EndEngine
eor