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Next: 15.3 Palladium pseudopotential Up: 15 Example PSCTR files Previous: 15.1 Potassium pseudopotential

15.2 Vanadium pseudopotential


Reference Konfiguration: tex2html_wrap_inline5267

tex2html_wrap_inline5269 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

     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  2.600
The Wigner Seitz Radius is approximately 2.8 a.u., cutoffs for other transition metals might be obtained by scaling the used cutoffs with the Wigner Seitz Radius. s- and p-PP are normconserving, s-PP is local. d-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 s-PP was made as small as possible without creating a node in the s-wavefunction (it is also possible to set ITYPE to 15 and set R tex2html_wrap_inline5271 for the s part, but differences are negligible). A node in the s-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.

Mon Mar 29 10:38:29 MEST 1999