Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{K}=+0.8e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}, valence:
2p^{6}3s^{0.2}2d^{0}

Matching radii: r_{match}(s)=2.1 bohr ; r_{match}(p)=0.65 bohr ; r_{match}(d)=0.7 bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Li

Valent atomic oneelectron wavefunctions and pseudoorbitals for
K

Core electron density for K

Screened potentials for K

Ionic potentials for K (pseudopotentials)

Input file fitting of pseudoorbitals with gaussians for K by pfitsa code

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic K with bcc lattice structure at (cubic) lattice constant a_{0}=10.055
bohr= 5.321 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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