With the frozen screening of the neutral atom, PseudoDojo Cu binds 4p at
-0.05 Ry; the unbound case is 4d. Note also the ionic configuration of
the GBRV file.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Add Pb: a fully relativistic ultrasoft pseudopotential
pslibrary 1.0.0 Pb.rel-pbe-dn-rrkjus, to test the fully relativistic
ultrasoft path of PseudoAtomicOrbitals.jl.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
CrI3: the hand-made 4p is the last column of Cr.dat
Pseudopotentials (PseudoDojo 0.4 NC scalar/full, pslibrary US/PAW,
GBRV UPF v1 US) and the hand-made pw2wannier90 atom_proj_ext files of
the CrI3 exchange project, as test data for PseudoAtomicOrbitals.jl.
Each dataset README lists source, PP_CHI, SHA-256 and license.
make_artifacts.jl is adapted from WannierDatasets, with a `local` mode
that writes file:// URLs for testing.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
