Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Ir}=+1.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}3p^{6}4s^{2} 3d^{10}4p^{6}3f^{14}, valence:
5s^{1}4d^{7}

Matching radii: r_{match}(s)=1.33 bohr^{ } ; r_{match}(p)=1.65^{
} bohr ;
r_{match}(d)=0.70^{ } bohr;
r_{match}(f)=1.20^{ } bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Ir

Valent atomic oneelectron wavefunctions and pseudoorbitals for Ir

Core electron density for Ir

Screened potentials for Ir

Ionic potentials for Ir (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Ir with
fcc lattice structure at (cubic) lattice constant a_{0}=7.255 bohr=
3.839 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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