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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.
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.
-
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.
-
SG15: vastly used in ABACUS DFT calculation and numerical atomic orbital generation.
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PseudoDOJO: another widely used pseudopotential database, developed by Abinit group, including Lanthanide pseudopotentials (f-electrons frozen).
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The Rappe group: a collection of GGA pseudopotentials which are generated with Opium code, several tests proves that are out-performing in alloy systems.
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Matteo Giantomassi's Github repo: a Github repository that contains norm-conserving pseudopotentials for Actinides and superheavy elements to 120-th element.
-
Vanderbilt: a collection of ultrasoft pseudopotentials generated by Vanderbilt group.
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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.
-
ATOMPAW: a website that provides a large number of PAW datasets, including Lanthanide.
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PseudoDOJO: Pseudo DOJO also provides the JTH series of PAW datasets.
- 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.