#!/bin/sh
# The calculation of the electric field gradient is invoked by the EFG key
# block.
# Since Sn is quite an heavy atom we use the scalar relativistic option.
$AMSBIN/ams <<eor
Task SinglePoint
System
FractionalCoords True
Lattice
3.8029 0.0 0.0
0.0 3.8029 0.0
0.0 0.0 4.8382
End
Atoms
O 0.0 0.0 0.0
O 0.5 0.5 0.0
Sn 0.0 0.5 0.2369
Sn 0.5 0.0 -0.2369
End
End
Engine Band
Title SnO EFG
NumericalQuality Basic ! Only for speed
Tails bas=1e-8 ! Only for reproducibility with nr. of cores
! useful for Moessbauer spectroscopy: density and coulomb pot. at nuclei
PropertiesAtNuclei
End
EFG
Enabled True
End
Basis
Type DZ
Core none
End
EndEngine
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