Example: Bader analysis¶

Download Li2O_Bader.run

To get the Quantum Theory of Atoms In Molecules and Crystals (QT-AIMAC) analysis use the GridBasedAIM block key.

The grid-based AIM method is very fast, but a bit inaccurate. Hence, on has to make sure that the results are converged w.r.t. the real-space integration grid. (see eg. NumericalQuality or Accuracy)

$ADFBIN/band << eor
DefaultsConvention pre2014

Title Li2O bulk (fluorite structure)

KSpace 3

accuracy 4

Integration
   accsph 6
   accpyr 6
end

GridBasedAIM
End

Dependency basis=1e-9 fit=1e-8

tails bas=0 core=0 fit=0

DIIS
   dimix 0.2
   ncycledamp 0
end

scf
   mixing 0.4
end

xc
   gga scf bp86
end

define
   ha=8.73/2
   qa=8.73/4
end

Lattice
   0  ha ha
   ha 0  ha
   ha ha 0
end

Atoms
   O   0.0   0.0  0.0
   Li  qa    qa   qa
   Li  3*qa  qa   qa
end

BasisDefaults
   BasisType TZ2P
   Core small
end

end input
eor