Dear all, I have used the atom pseudo generator to create a relativistic vdW pseudopotential (vwr) for Pt. When running a lattice constant optimization calculation I get the following warning:
Vna: Cut-off radius for the neutral-atom potential: 8.743299 Vna: WARNING: Cut-off radius for the neutral-atom potential, rVna = 8.74330 Vna: WARNING: Cut-off radius for charge density = 4.91988 Vna: WARNING: Check atom: Look for the sentence: Vna: WARNING: LOCAL NEUTRAL-ATOM PSEUDOPOTENTIAL Vna: WARNING: Increasing the tolerance parameter EPS Vna: WARNING: might be a good idea Can anyone help me with the meaning? And where should I find this tolerance parameter EPS? Furthermore I get an optimized lattice constant about 5% larger than the experimental value. Could this be a problem of the pseudopotential, or is it a problem of the vdW functional? Kind regards, Mie
