#! /bin/sh

AMS_JOBNAME=geopt $AMSBIN/ams <<eor

Task GeometryOptimization

System
geometryfile start.xyz
end


Properties
 NormalModes Yes
end

GeometryOptimization
 MaxIterations 500
end

NormalModes
 ReScanModes yes
end

Engine ADF
SCF
 Iterations 500
 ADIIS
  THRESH1 0.001
  THRESH2 0.00001
 end
end
AtomicChargesTypeForAMS CM5
basis
  type TZP
  core none
CreateOutput Yes
end
Unrestricted yes
SpinPolarization 2
relativity
 level scalar
 formalism ZORA
end
xc
 GGA PBE
 Dispersion Grimme3
end
aomat2file Yes
beckegrid
 quality good
end
save TAPE15 TAPE10
symmetry nosym
EndEngine
eor