Reference Konfiguration:
TITEL =Pd : US LULTRA = T use ultrasoft PP ? ICORE = 0 local potential RWIGS = 2.900 wigner-seitz radius RMAX = 3.000 core radius for proj-oper QCUT = 4.000; QGAM = 8.000 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 15 2.100 15 2.100 1 -.100 7 2.700 7 2.700 2 .000 7 2.000 23 2.700 2 -.600 7 2.000 23 2.700The Wigner Seitz Radius is approximately 2.9 a.u., i.e. slightly large than in the previous example, therefore the cutoffs where increase slightly. Partial core corrections are not necessary for palladium, because it is located at the end of the row. Once again cutoff was made as small as possible without getting a node. The pseudopotential is real space optimized for a cutoff of 200 eV for a simulation of H on a Pd surface.