Skip to content

Files

Latest commit

ab6c0ed · Jan 21, 2025

History

History

download

published

ABACUS Pseudopot-Nao Square

Download folder: manage all downloaded files on your own

This folder is for illustrating how to manage downloaded files on your own. For example if you have a input file like

{
    "global": {
        "pseudo_dir": "path/to/pseudo",
        "orbital_dir": "path/to/orbital"
    }
}

Then you should make sure you have files named database.json in both the folder you specified in pseudo_dir and orbital_dir. The content of database.json should be like

{
    "path/to/the/upf/file": [
        "tag1", "tag2", "tag3"
    ]
}

Then APNS will search by tags and get all the upf/orb file(s) that with all tags you specified.

Where to get pseudopotential/numerical atomic orbital files?

Here we list several resources where you can download pseudopotential files. Please note: once you use the pseudopotential files, you are obliged to reference to proper sources in your publication.

Websites

  • Quantum Espresso: the official website of Quantum Espresso, where you can find a large number of pseudopotential files.

  • Stantard Solid State Pseudopotential library: a library of high-quality pseudopotentials for solid-state calculations, with a large number of tests on efficiency and precison.

  • PWmat: a website that provides a large number of pseudopotential files, various kinds of semi-core constructed pseudopotentials are included. Several sets (with or without f-electrons/noncolinear core correction) of Lanthanide pseudopotentials are also available.

  • THEOS: PSlibrary 0.3.1, a library of pseudopotentials for DFT calculations, including ultrasoft, paw, norm-conserving both full-relativistic and scalar-relativistic pseudopotentials.

  • ABACUS@USTC: ABACUS official website where you can find a large number of pseudopotential files and numerical atomic orbital files.

Norm-conserving pseudopotentials

  • SG15: vastly used in ABACUS DFT calculation and numerical atomic orbital generation.

  • PseudoDOJO: another widely used pseudopotential database, developed by Abinit group, including Lanthanide pseudopotentials (f-electrons frozen).

  • The Rappe group: a collection of GGA pseudopotentials which are generated with Opium code, several tests proves that are out-performing in alloy systems.

  • Matteo Giantomassi's Github repo: a Github repository that contains norm-conserving pseudopotentials for Actinides and superheavy elements to 120-th element.

Ultrasoft pseudopotentials

  • Vanderbilt: a collection of ultrasoft pseudopotentials generated by Vanderbilt group.

  • GBRV by Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt: presently the most popular ultrasoft pseudpotentials in Quantum ESPRESSO user community.

PAW pseudopotentials

  • ATOMPAW: a website that provides a large number of PAW datasets, including Lanthanide.

  • PseudoDOJO: Pseudo DOJO also provides the JTH series of PAW datasets.

Numerical atomic orbitals

  • PTG_dpsi@Github: a Github repository that contains both orbital generator and numerical atomic orbitals of SG15 and PseudoDOJO v0.4 norm-conserving pseudopotentials for a large number of elements.