#!/bin/sh

"$ADFBIN/band" << eor
DefaultsConvention 2014

Title SnO EFG

NumericalQuality Basic ! Only for speed

Tails bas=1e-8 ! Only for reproducibility with nr. of cores

Relativistic ZORA

! useful for Moessbauer spectroscopy: density and coulomb pot. at nuclei
PropertiesAtNuclei
End

EFG
End

Units
   Length Angstrom
End

Coordinates Fractional

Define
   aaa=3.8029
   ccc=4.8382
   vvv=0.2369
End


Lattice
   aaa  0.0  0.0
   0.0  aaa  0.0
   0.0  0.0  ccc
End

Atoms 
   O   0.0  0.0  0.0
   O   0.5  0.5  0.0
   Sn  0.0  0.5  vvv
   Sn  0.5  0.0 -vvv
End

BasisDefaults
   BasisType DZ
   Core none
End

End input
eor