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Vanadium pseudopotential

Reference Konfiguration: $ s^2~p^0~d^3$

$ s^1p^4$ 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

   Description
     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 cutoffs by the covalent radii, which can be found in any periodic table. $ 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$ wave function (it is also possible to set ITYPE to 15 and set R $ _{\rm cut}=2.6$ 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.


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Next: Palladium pseudopotential Up: Example PSCTR files Previous: Potassium pseudopotential   Contents   Index
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