Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Ba}=+1.5e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}3p^{6}4s^{2} 3d^{10}, valence:
4p^{6}5s^{0.5}4d^{0}

Matching radii: r_{match}(s)=2.20 bohr^{ } ; r_{match}(p)=0.95^{
} bohr ;
r_{match}(d)=1.25^{ } bohr^{ }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Ba

Valent atomic oneelectron wavefunctions and pseudoorbitals for Ba

Core electron density for Ba

Screened potentials for Ba

Ionic potentials for Ba (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Ba with bcc lattice structure at (cubic) lattice constant a_{0}=9.492
bohr= 5.023 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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