#! /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