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README.md

Quantum ESPRESSO (QE) pseudopotentials

This folder contains QE-compatible pseudopotentials in UPF format for the workshop, plus links to trusted sources where you can download full pseudopotential libraries.

flowchart TD
  A[Choose XC functional<br/>PBE / PBEsol / LDA / ...] --> B[Choose PP type<br/>NC / USPP / PAW]
  B --> C[Pick a curated library]
  C --> D[Download + extract .UPF files]
  D --> E[Set pseudo_dir + ATOMIC_SPECIES in QE input]
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What is in this folder

psudo/
├── README.md
├── Si.pbe-n-kjpaw_psl.1.0.0.UPF
├── Si.pbe-nl-kjpaw_psl.1.0.0.UPF
├── Si.pbe-n-rrkjus_psl.1.0.0.UPF
├── Si.pbe-nl-rrkjus_psl.1.0.0.UPF
└── Si.pbe-rrkj.UPF

Included in this repo (ready to use)

All files below are for Silicon (Si).

File XC Type (from header) Suggested cutoffs (Ry) Likely source
Si.pbe-n-kjpaw_psl.1.0.0.UPF PBE PAW 44 / 175 PSLibrary (A. Dal Corso)
Si.pbe-nl-kjpaw_psl.1.0.0.UPF PBE PAW 44 / 175 PSLibrary (A. Dal Corso)
Si.pbe-n-rrkjus_psl.1.0.0.UPF PBE USPP 44 / 175 PSLibrary (A. Dal Corso)
Si.pbe-nl-rrkjus_psl.1.0.0.UPF PBE USPP 44 / 175 PSLibrary (A. Dal Corso)
Si.pbe-rrkj.UPF PBE NC (not specified) older RRKJ-style UPF

Minimal QE usage pattern:

ATOMIC_SPECIES
  Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF

Download full QE-compatible pseudopotential libraries (trusted sources)

Use the Quantum ESPRESSO pseudopotentials portal as a curated index:

Common QE-ready libraries (UPF):

Library Best for Download / info
SSSP (Standard Solid-State Pseudopotentials) general-purpose DFT (curated sets) Materials Cloud archive (SSSP v1.3): https://archive.materialscloud.org/record/2023.65
PSLibrary (Dal Corso) broad UPF coverage (PAW/USPP/NC depending on element) QE page: https://www.quantum-espresso.org/pseudopotentials/ps-library
GitHub: https://github.com/dalcorso/pslibrary
PseudoDojo curated NC/PAW sets (multiple “families”) download index: https://www.pseudo-dojo.org/pseudos/
SG15 (ONCV) norm-conserving ONCV (benchmark-friendly) SG15 download: https://www.quantum-simulation.org/potentials/sg15_oncv/
ONCVPSP generator: https://github.com/dhamann/ONCVPSP
GBRV ultrasoft pseudopotentials (USPP) http://www.physics.rutgers.edu/gbrv/

Learn more (recommended reading)

Topic Link
Unified Pseudopotential Format (UPF) https://pseudopotentials.quantum-espresso.org/home/unified-pseudopotential-format
Pseudopotential file naming conventions https://pseudopotentials.quantum-espresso.org/home/naming-convention

Minimal scientific checklist (before you run)

flowchart LR
  A[XC functional matches PP] --> B[PP type supported by your run]
  B --> C[ecutwfc / ecutrho converged]
  C --> D[k-point mesh converged]
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Notes:

  • Do not mix pseudopotentials from different XC functionals (e.g., PBE vs LDA).
  • Treat “suggested cutoffs” as a starting point only; always do convergence tests for your system.