There is no universally best pseudopotential for Quantum ESPRESSO (QE). Choose one that matches your exchange-correlation functional, supports the calculation you plan to run, represents the element’s valence and relativistic effects appropriately, and reaches the accuracy you need at converged cutoffs. A curated collection such as SSSP is a sensible place to start, but you still need to check the specific UPF file and test it for your material and target property.
Start with the calculation you need to run
Before comparing files, write down the elements and chemical environments in your system, the property you need, the exchange-correlation (XC) functional, and the QE program or package you will use. A pseudopotential that works well for an equilibrium structure may not be the best choice for energy differences, forces, phonons, or spin-orbit splittings. The QE FAQ frames the choice as a balance between transferability and computational efficiency for the intended calculations: Quantum ESPRESSO pseudopotential FAQ.
QE supports norm-conserving (NC), ultrasoft (USPP), and projector augmented-wave (PAW) datasets in UPF format. Their availability does not mean every type works with every QE feature. The QE pseudopotentials page gives examples of features that work only with NC data, including meta-GGA, Gamma-only phonons, and third-order energy derivatives; it also notes that Car-Parrinello (CP) does not yet support PAW. Check the documentation for your specific feature and software release before settling on a file.
Compare candidates on the properties that affect your run
| What to check | Where to look | Why it matters |
|---|---|---|
| QE feature support | Whether the file is NC, USPP, or PAW; documentation for the calculation and executable | Some features restrict which pseudopotential family can be used. |
| XC functional | The UPF dft label and the functional used in the calculation |
The dataset should match the intended functional; an abbreviated filename alone may not make this clear. |
| Relativistic treatment | UPF metadata for relativistic and spin-orbit properties | Use fully relativistic data when spin-orbit effects are part of the target and the calculation path supports them. |
| Valence and transferability | UPF valence charge and dataset information, including any semicore states | Frozen-core choices can affect how well a dataset represents different chemical environments. |
| Cutoff cost | File-specific suggested cutoffs, followed by your own convergence tests | More demanding cutoffs increase plane-wave cost, and density cutoffs depend on pseudopotential type. |
| Validation and provenance | Library, published validation information, and original authors | Helps you judge fitness for purpose and report the calculation reproducibly. |
Check the UPF metadata, not just the filename
QE’s Unified Pseudopotential Format documentation describes metadata fields including dft (functional label), Zval (valence charge), is_uspp, is_paw, has_so, nlcc, and suggested ecutwfc and ecutrho. Inspect the actual file so you know which functional, family, valence configuration, and relativistic treatment it encodes. Suggested cutoffs belong to that file; they are not universal values for every pseudopotential of the same element.
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The official PSLibrary silicon table illustrates why the element name is not enough: it lists PBE and PBEsol options, PAW and USPP constructions, and scalar and fully relativistic choices. The beryllium table likewise has multiple functional, construction, and relativistic variants.
Decide whether semicore states are needed
Semicore states are electrons that a dataset may include as valence rather than freeze in the core. Including them can improve transferability in some settings, but can also change the numerical cost. Evaluate the choice for the element and chemical environments you are modeling instead of applying one rule to every calculation.
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QE’s pseudopotential generation notes use titanium as an example: a dataset with 3d, 4s, and 4p states had limited transferability across different 3d configurations, and the guide considers including 3s and 3p semicore states. This is an illustration of a transferability issue, not a blanket requirement for all Ti calculations. The same guide explains construction considerations; its worked generator settings should not be treated as universal instructions for generating a current dataset.
Choose relativistic data for the effects you want to model
Check whether a candidate is scalar relativistic or fully relativistic, and whether it includes spin-orbit data. If spin-orbit coupling or a related splitting is part of your target property, choose a fully relativistic dataset and verify that your QE calculation path supports the required treatment. If those effects are not part of the question, do not select a file solely because it is fully relativistic; compare candidates on their overall fit and validation.
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Use SSSP or another reputable collection as a starting point
QE recommends SSSP, a curated collection of verified pseudopotentials. It is a useful shortlist, not a substitute for matching the file to your functional, feature requirements, and accuracy goal. QE also documents PSLibrary and other ready-to-use tables on its pseudopotentials page.
For each candidate, compare validation evidence, expected transferability, computational cost, and compatibility with your QE features. QE’s FAQ puts the practical safeguard plainly: “You should always test pseudopotentials on simple systems before trusting them!” Use simple reference systems relevant to the element or chemistry as an initial check, then validate the candidate in the calculation that matters to you.
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Set cutoffs from the file, then converge the target property
Use the UPF’s suggested ecutwfc and ecutrho as starting points, not final answers. The QE pw.x input description says USPP calculations often benefit from an ecutrho about 8–12 times ecutwfc; NC calculations generally use the default ratio. For PAW, the density cutoff depends on augmentation charge, so testing is mandatory. These are family-specific guidelines, not universal cutoff values.
Increase the cutoffs and track the observable you intend to report. Check forces or stress as well when they matter to the result, and converge k-point sampling separately so you can distinguish its effect from cutoff changes. A historical QE carbon test file shows tests at ecutwfc values of 24, 26, 28, 30, and 32 Ry and ecutrho values of 160, 200, and 240 Ry for stated graphite and diamond calculations; those values illustrate a test procedure, not defaults for other files or systems (QE carbon convergence test).
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Record enough information to reproduce the choice
Keep the exact UPF file and record the details that identify how it was used. QE asks users of externally generated pseudopotentials to credit their authors on its pseudopotentials page.
Quick Recap
- File name, version or release information, and source library
- XC functional and pseudopotential family (NC, USPP, or PAW)
- Relativistic treatment and valence configuration, including semicore choices
ecutwfc,ecutrho, and k-point settings- The property tested and evidence that the result converged to your stated accuracy
- Attribution for the dataset’s authors when required
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