X

hints

low

normal

high

nv

tests

delta

delta1

gbrv

The numbers in lower left corner (hints) represent the cutoff hints in Hartree. The exact meaning of the hints can be found in the corresponding paper suggeste below. In general low is a good starting point for you own convergence studies. Normal should be a safe guess for just a quick calculations. High is for testing for convergence.

The numbers in the lower right corner are the results of various tests performed on this pseudo potential.

delta | Delta gauge (meV) | Measures the agreement of the equation of state for an elemental solid in the ground state with respect to all electron reference calculations. full description |

delta1 | Renormalized Delta gauge | Renormalized version of the Delta gauge, especially usefull for very soft materials. full description |

gbrv | Average FCC BCC GBRV test (%) | Measures the agreement of the lattice parameter for an elemental FCC and BCC solid with respect to all electron reference calculations. full description |

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

An important paper concerning the delta gauge is:

Reproducibility in density functional theory calculations of solids K. Lejaeghere et. all Science 25 Mar 2016, Vol. 351, Issue 6280 10.1126/science.aad3000 |

The GBRV tests used in the PseudoDojo are introduced in:

Pseudopotentials for high-throughput DFT calculations K. F. Garrity, J. W. Bennett, K. M. Rabe, D. Vanderbilt Computational Materials Science 81, 446-452 (2013) 10.1016/j.commatsci.2013.08.053 |

When using ONCVPSP type pseudopotentials please cite:

Optimized norm-conserving Vanderbilt pseudopotentials D. R. Hamann Phys. Rev. B 88, 085117 (2013) 10.1103/PhysRevB.88.085117 |

When using PSML format pseudopotentials please cite:

The PSML format and library for norm-conserving pseudopotential data curation and interoperability A. GarcĂa, M. Verstraete, Y. Pouillon, J. Junquera Computer Physics Communications 227, 51-71 (2018) 10.1016/j.cpc.2018.02.011 |

When using PAW type 'pseudopotentials' please cite:

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format. F. Jollet, M. Torrent, Holzwarth Computer Physics Communications 185, 1246 (2013) 10.1016/j.cpc.2013.12.023 |

bibtex entries

or |

The input files can be obtained from the dojo reports in the HTML files.

Using these you can generate potentials for most LDA and GGA functionals using ONCVPSP.

We could reuse most of out PBE inputs to generate the PBEsol potentials.

Using LibXC, which is linked to ONCVPSP, almost all functionals can be used.

If you really need one without take the input from the HTML page on the pseudo (select format : html and click the element).

Install ONCVPSP. Turn icmod to 0 in the input and generate the pseudopotential.

Using the psml patch we also generated psml files for use with Siesta

The psml format is available from version 0.4.