The *.upf, *.xml, and *.rpt files were regenerated considering the previous issues with H-Kr elements. In some cases, I changed the occupations in reference states to something closer to GS.
Also added are energies.txt which compares Pyscf/PBE vs QE/PBE: all energies agree within ~1 mHa.
Similarly, Mn-Zn energies were added which were missing previously.
prckent
commented
1 year ago
This PR updates AREP/SOREP ccECPs published in https://doi.org/10.1063/5.0087300 (still in press).
The
*.upf,*.xml, and*.rptfiles were regenerated considering the previous issues with H-Kr elements. In some cases, I changed the occupations in reference states to something closer to GS.Also added are
energies.txtwhich compares Pyscf/PBE vs QE/PBE: all energies agree within ~1 mHa.Similarly, Mn-Zn energies were added which were missing previously.