#!/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
eor