Links to various pseudo families - Githubissues

JuliaMolSim / PseudoLibrary

Repository to host tarballs of standard pseudopotential libraries

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Links to various pseudo families #3

Open azadoks opened 1 year ago

azadoks commented 1 year ago

Quantum Espresso legacy tables

PSlibrary: PAW and Ultrasoft from Andrea Dal Corso's "atomic" code with LDA, PBE, and PBEsol variants
HGH: Norm-conserving HGH pseudos converted to UPF for BLYP, LDA, and PBE
FHI: Norm-conserving Martins-Troullier pseudos converted to UPF for PBE, LDA
Legacy QE PP table: seems to be a predecessor to PSlibrary

PseudoDojo

A large variety of rigorously-tested norm-conserving pseudos in UPF, PSP8, and PSML formats.

Relativistic treatment: Scalar-relativistic, fully relativistic
Exchange-correlation: PBE, LDA, and PBEsol families
Stringency: standard, stringent

Plus one family of PAW in JTHXML format.

SSSP

Rigorously-tested mishmash of norm-conserving, ultrasoft, and PAW potentials from a variety of sources.

Exchange-correlation: PBE and PBEsol
Stringency: efficiency, precision

GBRV

Collection of ultrasoft / PAW? potentials in UPF, Abinit PAW, and Abinit XML formats.

Exchange-correlation: LDA, PBE, and PBEsol

SG15

Norm-consrving pseudopotentials in UPF and XML formats

mfherbst commented 1 year ago

Thanks for collecting this!

Once support for some of these is available in DFTK and PsedopotentialIO, we should really have a more detailed discussion how to integrate and organise these in the repo.