Example: Properties at nuclei

Download PropertiesAtNuclei.run

One can obtain the values of some properties near the nucleus. (see PropertiesAtNuclei)

Note: Instead of calculating the properties at a point in space an average is taken over a tiny sphere around this point.

$ADFBIN/band << EOF
DefaultsConvention pre2014

Title O2

PropertiesAtNuclei
   vxc[rho(fit)]
   rho(fit)
   rho(scf)
   v(coulomb/scf)
   rho(deformation/fit)
   rho(deformation/scf)
End

unrestricted

Accuracy 6

UNITS
   length Angstrom
   angle Degree
END

Atoms
   O   0.000  0.000  0.000
   O   0.000  0.000  1.208
end

BasisDefaults
   BasisType DZ
   Core None
End

XC
   gga always pbe
END

end input
EOF