Example: Static magnetizability: H2O¶

Download H2O_magnet.run

#! /bin/sh


# Basic example for a magnetizability calculation.

# One should set iterations=0 for STATIC magnetizability. If one does not use
# SYMMETRY NOSYM, one should set use ALLPOINTS for correct results in
# AORESPONSE. 


AMS_JOBNAME=Static $AMSBIN/ams <<eor
System
  atoms
     O 0.0  0.0                 0.0
     H 0.0 -0.7569504380226135 -0.5858823657035828
     H 0.0  0.7569504380226135 -0.5858823657035828
  end
end

Task SinglePoint

Engine ADF
  allpoints
  aoresponse
    alda
    magneticpert
    scf iterations 0  converge 1e-3
  end
  linearscaling 100
  end
  basis
    core None
    type DZP
  end
  xc
    gga revPBE
    lda
  end
EndEngine
eor

AMS_JOBNAME=Frequency $AMSBIN/ams <<eor
System
  atoms
     O 0.0  0.0                 0.0
     H 0.0 -0.7569504380226135 -0.5858823657035828
     H 0.0  0.7569504380226135 -0.5858823657035828
  end
end

Task SinglePoint

Engine ADF
  allpoints
  aoresponse
    alda
    frequencies 0.182253 0.197012 [Hartree]
    magneticpert
    scf iterations 30  converge 1e-3
  end
  basis
    core None
    type DZP
  end
  linearscaling 100
  end
  xc
    gga revPBE
    lda
  end
EndEngine
eor