Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Sb}=+1.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}3p^{6}, valence: 3d^{10}4s^{2}4p^{2}

Matching radii: r_{match}(s)=1.10 bohr^{ } ; r_{match}(p)=1.34^{
} bohr ;
r_{match}(d)=0.51^{ } bohr^{ }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Sb

Valent atomic oneelectron wavefunctions and pseudoorbitals for Sb

Core electron density for Sb

Screened potentials for Sb

Ionic potentials for Sb (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Sb with
R3m lattice structure at (cubic) lattice constant a= 8.517 bohr= 4.507 Å, alpha=57.11^{o}
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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