Example: EFG

Download SnO_EFG.run

The calculation of the electric field gradient is invoked by the EFG keyblock.

Because Sn is quite an heavy atom we use the scalar relativistic option.

$ADFBIN/band << eor
DefaultsConvention 2014

Title SnO EFG

NumericalQuality Basic ! Only for speed

Relativistic ZORA

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

EFG
End

Units
   Length Angstrom
End

Coordinates Natural

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
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