Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{W}=+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^{4}

Matching radii: r_{match}(s)=1.50 bohr^{ } ; r_{match}(p)=1.80^{
} bohr ;
r_{match}(d)=0.85^{ } bohr;
r_{match}(f)=1.25^{ } bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for W

Valent atomic oneelectron wavefunctions and pseudoorbitals for W

Core electron density for W

Screened potentials for W

Ionic potentials for W (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic W with bcc lattice structure at (cubic) lattice constant a_{0}=5.981
bohr= 3.165 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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