Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

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

Matching radii: r_{match}(s)=1.41 bohr ; r_{match}(p)=0.45 bohr ;
r_{match}(d)=0.30 bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Mn

Valent atomic oneelectron wavefunctions and pseudoorbitals for Mn

Core electron density for Mn

Screened potentials for Mn

Ionic potentials for Mn (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Mn with bcc lattice structure at (cubic) lattice constant a_{0}=5.821
bohr= 3.080 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