#! /bin/sh
# To get the Quantum Theory of Atoms In Molecules and Crystals (QT-AIMAC)
# analysis use the GridBasedAIM block key.
# The grid-based AIM method is very fast, but a bit inaccurate. Hence, on has to
# make sure that the results are converged w.r.t. the real-space integration
# grid.
$AMSBIN/ams <<eor
Task SinglePoint
System
Lattice [Bohr]
0.0 4.365 4.365
4.365 0.0 4.365
4.365 4.365 0.0
end
Atoms [Bohr]
O 0.0 0.0 0.0
Li 2.1825 2.1825 2.1825
Li 6.5475 2.1825 2.1825
end
End
Engine Band
Title Li2O bulk (fluorite structure)
KSpace
Symmetric KInteg=3
End
IntegrationMethod Voronoi
Integration
Accint 4
accsph 6
accpyr 6
end
GridBasedAIM
Enabled Yes
End
Dependency basis=1e-9 fit=1e-8
DIIS
dimix 0.2
ncycledamp 0
end
scf
mixing 0.4
end
xc
gga scf bp86
end
Basis
Type TZ2P
Core small
end
Relativity Level=None
EndEngine
eor