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15.3 Palladium pseudopotential

 

Reference Konfiguration: tex2html_wrap_inline5273

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  2.700
The 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 s-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.



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