Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Hf}=+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^{2}

Matching radii: r_{match}(s)=1.60 bohr^{ } ; r_{match}(p)=1.90^{
} bohr ;
r_{match}(d)=0.90^{ } bohr;
r_{match}(f)=1.70^{ } bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Hf

Valent atomic oneelectron wavefunctions and pseudoorbitals for Hf

Core electron density for Hf

Screened potentials for Hf

Ionic potentials for Hf (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Hf with
hcp lattice structure at lattice constant a= 6.037bohr=3.195 A ,
c/a=1.5811
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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