Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Br}=0.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}, valence:
3s^{2}2d^{10}3p^{5}

Matching radii: ^{rmatch(s)=0.98 bohr ; rmatch(p)=0.99 bohr ;
rmatch(d)=0.10 bohr }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Br

Valent atomic oneelectron wavefunctions and pseudoorbitals for Br

Core electron density for Br

Screened potentials for Br

Ionic potentials for Br (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for KBr with
rock salt lattice structure at (cubic) lattice constant a_{0}=12.465
bohr= 6.596 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
Return To:
Pseudopotentials Project home page
Eugene Heifets' Current Projects
Eugene Heifets' home page