Reference Konfiguration:
TITEL =K : NC R=4.6 RPACOR = -1.000 partial core radius RWIGS = 4.800 wigner-seitz radius ICORE = 0 local potential RMAX = 5.500 core radius for proj-oper RDEP = 4.000 core radius for depl-charge QCUT = 2.100; QGAM = 4.200 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 7 4.600 1 -.100 7 4.600 2 .150 15 3.000Very simple PP, accurate norm conserving description for d was included, but is not really necessary for K. Local potential is PP. Cutoffs for other similar metals might be obtained by scaling the used cutoffs with the Wigner Seitz radius. Partial core is important and changes dimer length by . PP is optimized for a simulation of l-K with a cutoff of 60 eV. Very accurate calculations would require 80 eV.