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 cutoffs by the covalent radii, which can be found in any periodic table. and PP are normconserving, PP is local. 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 PP was made as small as possible without creating a node in the wave function (it is also possible to set ITYPE to 15 and set R for the s part, but differences are negligible). A node in the 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.