can be used as well and does not change the results.
TITEL =V : US LULTRA = T use ultrasoft PP ? RPACOR = 1.400 partial core radius ICORE = 0 local potential RWIGS = 2.800 Wigner DELQL = .020 grid for local potential RMAX = 3.200 core radius for proj-oper QCUT = 3.500; QGAM = 7.000 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 7 2.200 7 2.200 1 -.100 7 2.600 7 2.600 2 .000 7 2.000 23 2.600 2 -.300 7 2.000 23 2.600The Wigner Seitz Radius is approximately 2.8 a.u., cutoffs for other transition metals might be obtained by scaling the used cutoffs with the Wigner Seitz Radius. s- and p-PP are normconserving, s-PP is local. d-PP is ultrasoft with 2 reference energies. Partial core corrections are selected, and are important for the transition elements at the beginning of the row. The cutoff for the s-PP was made as small as possible without creating a node in the s-wavefunction (it is also possible to set ITYPE to 15 and set R for the s part, but differences are negligible). A node in the s-PP must be avoided, because the s PP is the the local potential (ICORE=0). The pseudopotential is real space optimized for a cutoff of 160 eV for a simulation of liquid V. Very accurate calculations would require approximately 200 eV.