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15.1 Potassium pseudopotential

 

Reference Konfiguration: tex2html_wrap_inline5263

   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  3.000
Very simple PP, accurate norm conserving description for d was included, but is not really necessary for K. Local potential is s-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 tex2html_wrap_inline4391 . PP is optimized for a simulation of l-K with a cutoff of 60 eV. Very accurate calculations would require 80 eV.



MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999