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15.5 Hydrogen pseudopotential

Reference Konfiguration: tex2html_wrap_inline5277 

TITEL  =H:
   LULTRA =        T    use ultrasoft PP ?

   RCORE  =      0.65   local potential
   RWIGS  =    1.000    wigner-seitz radius

   Description
     l     E      TYP  RCUT    TYP  RCUT
     0   .000      7  0.800    23  1.250
     0  -.700      7  0.800    23  1.250
     1  -.250      7  0.800    23  1.250
s and p are US, local potential is the truncated AE-potential. Only one projector is sufficient for the unimportant p-PP.

Comment: Some people consider H-pseudopotentials as a nonsense. Nevertheless this PP gives excellent description of the bond length for the H tex2html_wrap_inline5141 dimer, and for H on C surfaces, and it requires only 200 eV.


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