Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{I}=+0.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}3p^{6}, valence: 3d^{10}4s^{2}4p^{5}

Matching radii: r_{match}(s)=1.01 bohr^{ } ; r_{match}(p)=1.20^{
} bohr ;
r_{match}(d)=0.47^{ } bohr^{ }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for I

Valent atomic oneelectron wavefunctions and pseudoorbitals for I

Core electron density for I

Screened potentials for I

Ionic potentials for I (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for
KI with rock salt lattice structure at (cubic) lattice constant a_{0}=13.353
bohr= 7.066 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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