EFG

Sample directory: band/SnO_EFG/

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

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

$ADFBIN/band << eor
Title SnO EFG

kspace 3
accuracy 5

relativistic ZORA

programmer
FlioSinglePrecision false
end

EFG
End

Units
Length Angstrom
End

coordinates natural

dependency basis=1e-8

diis
ncycledamp 0
dimix 0.2
end

define
aaa=3.8029
ccc=4.8382
vvv=0.2369
end


lattice
aaa 0 0
0 aaa 0
0 0 ccc
end

atoms O
0 0 0
0.5 0.5 0
end

atoms Sn
0 0.5 vvv
0.5 0 -vvv
end

BasisDefaults
BasisType DZ
Core none
End


end input
eor