PseudoDojo v0.4 norm-conserving pseudopotential tables (mirror)

This record holds an unmodified copy of 22 files from PseudoDojo: the UPF and djrepo archives of 11 version 0.4 tables of optimised norm-conserving (ONCVPSP) pseudopotentials. Each file is byte-for-byte the one published at https://www.pseudo-dojo.org/pseudos/<file name>, checked against the SHA-256 in SHA256SUMS.

The pseudopotentials are the work of the PseudoDojo authors. This record only keeps a second copy available: Goldilocks, which recommends DFT input settings, installs these tables, and its installs fail whenever www.pseudo-dojo.org cannot be reached. The PseudoDojo website remains the authoritative source, including for newer versions.

Contents

Each table comes as two files: <table>_upf.tgz, with one UPF file per element for Quantum ESPRESSO and other codes that read UPF, and <table>_djrepo.tgz, with the matching PseudoDojo test reports (.djrepo), including the suggested cutoff hints.

  • nc-sr-04_pbesol_standard: PBEsol, scalar-relativistic, standard, 72 elements
  • nc-sr-04_pbesol_stringent: PBEsol, scalar-relativistic, stringent, 72 elements
  • nc-sr-04_pbe_standard: PBE, scalar-relativistic, standard, 72 elements
  • nc-sr-04_pbe_stringent: PBE, scalar-relativistic, stringent, 72 elements
  • nc-sr-04_pw_standard: LDA, scalar-relativistic, standard, 70 elements
  • nc-sr-04_pw_stringent: LDA, scalar-relativistic, stringent, 70 elements
  • nc-sr-04-3plus_pbe_standard: PBE, scalar-relativistic, standard, lanthanides with the 4f electrons in the core (3+), 14 elements
  • nc-fr-04_pbesol_standard: PBEsol, fully relativistic, standard, 71 elements
  • nc-fr-04_pbesol_stringent: PBEsol, fully relativistic, stringent, 71 elements
  • nc-fr-04_pbe_standard: PBE, fully relativistic, standard, 70 elements
  • nc-fr-04_pbe_stringent: PBE, fully relativistic, stringent, 72 elements

Cite

M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze and G.-M. Rignanese, "The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table", Computer Physics Communications 226, 39-54 (2018), https://doi.org/10.1016/j.cpc.2018.01.012.

The UPF headers also suggest citing D. R. Hamann, Phys. Rev. B 88, 085117 (2013), for the ONCVPSP code.

Licence

CC BY 4.0, as the PseudoDojo project states in its README: "The pseudopotential files as well as the input files are released under the CC BY 4.0 license", which lets you distribute and build upon them "as long as you credit the PseudoDojo project for the original creation". The files here are unchanged.

Verify

shasum -a 256 -c SHA256SUMS