Precision and efficiency in solid-state pseudopotential calculations

May combine two claims.

Adopting the SSSP criteria, the authors obtained curated pseudopotential libraries (SSSP) targeted for high-throughput materials screening (SSSP efficiency) and high-precision materials modelling (SSSP precision).

“Adopting these criteria we obtain curated pseudopotential libraries (named SSSP or standard solid-state pseudopotential libraries), that we target for highthroughput materials screening ('SSSP efficiency') and high-precision materials modelling ('SSSP precision').”

May combine two claims.

The authors introduce a PSP testing protocol based on extensive DFT and DFPT calculations of elemental solids and select the optimal PSP for 85 elements of the periodic table.

“Here, we introduce a PSP testing protocol based on extensive DFT and density-functional perturbation theory (DFPT) calculations of elemental solids, and select the optimal PSP for 85 elements of the periodic table.”

Classified as probably not a substantial claim.

The elemental fluorine structure has convergence issues.

“with the exception of fluorine for which the SiF 4 structure is used because of convergence issues of the elemental fluorine structure”

May combine two claims.

For some elements, no PSP satisfies all selection criteria at a reasonable wavefunction cutoff, or convergence patterns show outlier data points or oscillations.

“For example it can happen that the selection criteria are not all together satisfied at a reasonable wavefunction cutoff for any of the PSPs of a given element or that the convergence patterns show outlier data points or oscillations.”

Probably not a substantial claim: may not pass S3 (load-bearing).

Manganese, iron, cobalt, hafnium and oxygen show particularly high wavefunction cutoffs.

“the convergence patterns at duals equal to 12 and 16 are also checked for selected elements that show a particularly high wavefunction cutoff, namely manganese, iron, cobalt, hafnium and oxygen”

May combine two claims.

Correlations between equation of state and pressure, cohesive energy, highest phonon frequency, and valence band structure are very weak, suggesting PSP precision is property dependent.

“Fig. 5 shows how for all such properties correlation is very weak, suggesting that the precision of a PSP is property dependent.”

May combine two claims.

There is no strong correlation between pairs of tested quantities entering the selection criteria; similarity between PSPs is strongly property dependent.

“From our results we conclude that there is no strong correlation between pairs of tested quantities entering our selection criteria, hence the similarity between PSPs is strongly property dependent.”

May combine two claims.

The SSSP efficiency and SSSP precision have small average Δ-factors of 0.44 meV and 0.33 meV, respectively, excluding the 15 rare-earth nitrides.

“The SSSP efficiency and SSSP precision have small average ∆-factors of 0.44 meV and 0.33 meV, respectively (where the average is performed over all elements tested excluding the 15 rare-earth nitrides, following the recipe of Ref. [6]).”

• cites [6] Hamann, D., Schlüter, M. & Chiang, C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). sourceNot checked yet

  Not checked in the free run.

May combine two claims.

For sodium, all considered PSPs produce very similar equations of state (Δ-factors <0.3 meV), but one PSP's band structure shows substantial differences up to η10 = 65 meV.

“We notice that, even if all the sodium PSPs we considered produce very similar equations of states-with ∆-factors always smaller than 0 . 3 meV-the band structure of a particular PSP shows instead substantial differences up to η 10 = 65 meV.”

May combine two claims.

The ∆′-factor is strongly correlated with the difference in equilibrium volume δV0, while the ∆-factor is scattered along a wide range of slopes corresponding to different values of the bulk modulus B0.

“While the ∆ ′ -factor is strongly correlated with δV 0 , the ∆-factor is instead scattered along a wide range of slopes that correspond to different values of the bulk modulus B 0 .”

May combine two claims.

No strong correlations among the tested quantities (equations of state, pressure, cohesive energy, highest phonon frequency, valence band structure) are observed, but the ∆′-factor is more correlated to δVpress than the ∆-factor.

“No strong correlations among the quantities tested are observed but we note that the ∆ ′ -factor is more correlated to δV press than the ∆-factor.”

May combine two claims.

For sodium, all equations of state are very similar among each other, but the 031US band structure shows some discrepancies with respect to other PSPs.

“Although all equations of state are very similar among each other, the 031US band structure shows some discrepancies with respect to other PSPs.”

May combine two claims.

The valence bands of FCC Pb are almost identical across several pseudopotential libraries, while differences appear in the conduction bands: SG15 bands deviate from the other bands around 7-10 eV over the Fermi level, and a flat ghost state in the GBRV bands is clearly visible at around 8 eV.

“The valence bands are almost identical to each other, while some differences appear in the conduction bands: the SG15 bands deviate from the other bands around 7-10 eV over the Fermi level and a flat ghost state in the GBRV bands is clearly visible at around 8 eV.”

Probably not a substantial claim: may not pass S3 (load-bearing).

The latest release of the SG15 library (SG15-1.1) has no ghost states.

“The latest release of the SG15 library (SG15-1.1) has no ghost states.”

Classified as probably not a substantial claim. May combine two claims.

The SSSP testing protocol is made of a verification part based on the Δ-factor and a performance-oriented part based on plane-wave convergence tests for phonon frequencies, band structures, cohesive energies and stress tensors.

“Our protocol, named SSSP (standard solid-state pseudopotential) testing protocol, is made of a verification part, based on the ∆ -factor (i.e. the difference between allelectron and PSP equations of state) [6, 7], and an extensive performance-oriented part based on plane-wave convergence tests for phonon frequencies, band structures, cohesive energies and stress tensors.”

• cites [6] Hamann, D., Schlüter, M. & Chiang, C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). sourceNot checked yet

  Not checked in the free run.

• cites [7] Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990). sourceNot checked yet

  Not checked in the free run.

Classified as probably not a substantial claim.

The authors propose a protocol to test publicly available pseudopotential libraries based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure.

“Here, we propose a protocol to test publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure.”

May combine two claims.

Very soft materials, such as noble-gas solids, are generally associated with small Δ-factor values even for significant volume differences, while very hard materials show large Δ-factor values for small volume differences.

“Indeed, very soft materials, as for example the noble-gas solids, are generally associated with small values of the ∆-factor, even for significant volume differences. On the other hand for very hard materials the opposite situation occurs, i.e. small volume differences give rise to large values of the ∆-factor.”

• cites [23] Reining, L. The GW approximation: content, successes and limitations. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1344 (2018).Not checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing).

The PSP testing was performed in an automated fashion within the AiiDA infrastructure for reproducible computational science.

“We consider up to eight (depending on the element) publicly available PSP libraries for the PBE functional [8] and test them with the PWscf and Phonon codes of the Quantum ESPRESSO (QE) distribution [9] in an automated fashion within the framework of the AiiDA [10] infrastructure for reproducible computational science.”

• cites [8] Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994). sourceNot checked yet

  Not checked in the free run.

• cites [9] Kucukbenli, E. et al. Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties. Preprint at arXiv:1404.3015 (2014).Not checked yet

  Not checked in the free run.

• cites [10] Dal Corso, A. Pseudopotentials periodic table: from H to Pu. Comput. Mater. Sci. 95, 337–350 (2014). sourceNot checked yet

  Not checked in the free run.

May combine two claims.

A softer, smoother PSP allows faster calculations because the basis set is decreased and minimization or iterative approaches can become more efficient or better pre-conditioned with a smaller basis.

“a softer, smoother PSP will allow straightforwardly faster calculations, both because the basis set is decreased as the computational cost scales with the square of the basis size, and because the minimization or iterative approaches can become more efficient or better pre-conditioned with a smaller basis.”

Probably not a substantial claim: may not pass S3 (load-bearing).

Only in 2016 a multi-group effort established a baseline in the calculations of the equations of state of elemental crystals.

“Only in 2016 a multi-group effort was able to establish a baseline in the calculations of the equations of state of elemental crystals [6].”

• cites [6] Hamann, D., Schlüter, M. & Chiang, C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). sourceNot checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing). May combine two claims.

All tested PSP libraries are based on the PBE GGA exchange-correlation functional and include norm-conserving, ultrasoft, and projector-augmented wave pseudization approaches.

“All the tested PSP libraries are based on the generalized gradient approximation (GGA) for the exchangecorrelation functional of Perdew, Burke and Ernzerhof (PBE) [8] and they include the three main pseudization approaches [12]: norm-conserving (NC) [13], ultrasoft (US) [14] and projector-augmented wave (PAW) [15].”

• cites [8] Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994). sourceNot checked yet

  Not checked in the free run.

• cites [12] Garrity, K. F., Bennett, J. W., Rabe, K. M. & Vanderbilt, D. Pseudopotentials for high-throughput DFT calculations. Comput. Mater. Sci. 81, 446–452 (2014). sourceNot checked yet

  Not checked in the free run.

• cites [13] Schlipf, M. & Gygi, F. Optimization algorithm for the generation of ONCV pseudopotentials. Comput. Phys. Commun. 196, 36–44 (2015). sourceNot checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing).

The protocol introduced by Lejaeghere et al. in 2014 was recently exploited to compare 15 different DFT codes, including all-electron and PSP codes, to verify reproducibility of PBE equations of state of elemental crystals across methods and implementations.

“This protocol was recently exploited to compare 15 different DFT codes, including both all-electron and PSP codes, in order to verify the reproducibility of the PBE equations of state of elemental crystals across different methods and implementations [6].”

• cites [6] Hamann, D., Schlüter, M. & Chiang, C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). sourceNot checked yet

  Not checked in the free run.

Classified as probably not a substantial claim.

In PAW and US formalisms, wavefunctions are designed to be slowly varying in real space (soft), requiring substantially fewer plane-waves than NC pseudo-wavefunctions.

“In the PAW and US formalisms, wavefunctions are designed to be slowly varying in real space (i.e. to be soft) requiring substantially fewer plane-waves to be represented with respect to NC pseudo-wavefunctions.”

Classified as probably not a substantial claim. May combine two claims.

Two compared equations of state can be considered indistinguishable if the Δ-factor is smaller than 1 meV/atom (valid for most elemental solids except very soft materials) or if the Δ′-factor is smaller than 3 meV/atom, which corresponds to a variation in equilibrium volume of less than 0.5% for all elemental solids.

“Broadly speaking two compared equations of state can be considered undistinguishable if the ∆-factor is smaller than 1 meV/atom (valid for most of the elemental solids but with the notable exception of very soft materials) or if the ∆ ′ -factor is smaller than 3 meV/atom, where the latter corresponds to a variation in the equilibrium volume of less than 0.5% for all elemental solids (see Fig. 1).”

May combine two claims.

The majority of excited-state calculations are based on many-body perturbation theory (e.g., G0W0, self-consistent GW, BSE, DMFT) and are performed on top of a DFT calculation, which provides the starting point.

“The majority of excited-states calculations are based on many-body perturbation theory (MBPT), e.g. G 0 W 0 and self-consistent GW [31-33], the Bethe-Salpeter equation (BSE) [34], or dynamical mean field theory (DMFT) [35], and are performed on-top of a DFT calculation, which provides the starting point for both self-consistent and one-shot approaches.”

• cites [31] Prodan, E. & Kohn, W. Nearsightedness of electronic matter. Proc. Natl Acad. Sci. USA 102, 11635–11638 (2005). sourceNot checked yet

  Not checked in the free run.

• cites [32] Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I. & Vanderbilt, D. Maximally localized Wannier functions: theory and applications. Rev. Mod. Phys. 84, 1419–1475 (2012). sourceNot checked yet

  Not checked in the free run.

• cites [33] Gonze, X., Stumpf, R. & Scheffler, M. Analysis of separable potentials. Phys. Rev. B 44, 8503–8513 (1991). sourceNot checked yet

  Not checked in the free run.

• cites [34] Perdew, J. P. et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008). sourceNot checked yet

  Not checked in the free run.

• cites [35] Perdew, J. P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981). sourceNot checked yet

  Not checked in the free run.

Classified as probably not a substantial claim.

By considering phonon frequencies at the border of the Brillouin zone, one has access to information related to both acoustic and optical modes.

“While the ∆-factor test is related to the structural and elastic properties of the system, by considering phonon frequencies at the border of the Brillouin zone we have access to information related to both acoustic and optical modes.”

Classified as probably not a substantial claim. May combine two claims.

The reference all-electron equations of state used are WIEN2k results from Ref. [6], except for rare-earth nitrides which use WIEN2k results from Ref. [18].

“The reference all-electron results of the equation of states chosen in this work are the ones of the WIEN2k code [24] reported in Ref. [6], with the exception of the rare-earth nitrides for which we use the WIEN2k results reported in Ref. [18].”

• cites [6] Hamann, D., Schlüter, M. & Chiang, C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). sourceNot checked yet

  Not checked in the free run.

• cites [18] Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976). sourceNot checked yet

  Not checked in the free run.

• cites [24] Strinati, G. Application of the Green’s functions method to the study of the optical properties of semiconductors. Riv. Nuovo Cim. 11, 1–86 (1988). sourceNot checked yet

  Not checked in the free run.

May combine two claims.

A uniform k-point mesh is more appropriate from the point of view of electron's nearsightedness: if energy eigenvalues are known on a sufficiently fine uniform mesh, an exact real-space representation of the Hamiltonian in a Wannier function basis is possible and can be interpolated to an arbitrary fine mesh.

“A uniform mesh is also more appropriate from the point of view of electron's nearsightedness [41]: if the energy eigenvalues are known on a sufficiently fine uniform k -points mesh, it is possible to get an exact real-space representation of the Hamiltonian in a Wannier function basis [42] and then interpolate to an arbitrary fine mesh.”

• cites [41] Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N. & Marzari, N. A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.1, data download). Materials Cloud Archive (2018); https://archive.materialscloud.org/2018.0001/v3.Not checked yet

  Not checked in the free run.

• cites [42]Not checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing).

In all PSP frameworks, a plane-wave representation of the charge density requires a cutoff Eρ higher than the wavefunction cutoff Ec.

“In all PSP frameworks, a plane-wave representation of the charge density requires a cutoff, E ρ , higher than the wavefunction cutoff, E c [28].”

• cites [28] Setyawan, W. & Curtarolo, S. High-throughput electronic band structure calculations: challenges and tools. Comput. Mater. Sci. 49, 299–312 (2010). sourceNot checked yet

  Not checked in the free run.

May combine two claims.

Choosing a high-symmetry path for band structure comparison could result in an unsatisfactory arbitrary choice, as different standardization recipes exist and interesting features may occur far from high-symmetry lines.

“Choosing a high-symmetry path could result in an unsatisfactory arbitrary choice, as different recipes for the standardization of paths have been introduced in the recent literature [37, 38] and interesting features of the band structure may occur far from the high-symmetry lines (such as Weyl points) [39, 40].”

• cites [37] Heyd, J., Scuseria, G. E. & Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207–8215 (2003). sourceNot checked yet

  Not checked in the free run.

• cites [38] Mounet, N. et al. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nat. Nanotechnol. 13, 246–252 (2018). sourceNot checked yet

  Not checked in the free run.

• cites [39] Lebedev, D. et al. Highly active and stable iridium pyrochlores for oxygen evolution reaction. Chem. Mater. 29, 5182–5191 (2017). sourceNot checked yet

  Not checked in the free run.

• cites [40] Wilkinson, M. D. et al. The FAIR Guiding Principles for scientific data management and stewardship. Sci. Data 3, 160018 (2016). sourceNot checked yet

  Not checked in the free run.

Classified as probably not a substantial claim. May combine two claims. The quote only partly states this claim.

For SSSP efficiency, the selection criteria are: Δ-factor below 1 meV/atom when possible; phonon δ ̄ω converged within 2% (or 2 cm-1 if highest phonon frequency <100 cm-1); cohesive energy δEcoh within 2 meV/atom; pressure δVpress within 1%; band structure η10 within 10 meV and max η10 within 20 meV.

“For SSSP efficiency, when possible we select PSPs with a rather small ∆-factor (below 1 meV/atom). The phonons δ ¯ ω should be converged within 2% (or within 2 cm -1 if the highest phonon frequency is smaller than 100 cm -1 ), the cohesive energy δE coh within 2 meV/atom, the pressure within 1% for δV press (i.e. 0.33% on the lattice parameter of a cubic crystal) and the band structure within 10 m”

Classified as probably not a substantial claim. May combine two claims.

For SSSP precision, the criteria are slightly stricter than for SSSP efficiency, and the PSP with the smallest Δ-factor is systematically chosen.

“For the SSSP precision, the criteria are slightly stricter (see Table 2) and we systematically opt for the PSP with the smallest ∆-factor.”

Classified as probably not a substantial claim.

Converting pressure convergence into an equivalent volume allows a stiffness-agnostic and material-independent convergence criterion.

“Rather than checking convergence directly on the pressure itself (the magnitude of which depends strongly on the stiffness of the material) we evaluate it through its conversion into an equivalent volume. This allows the definition of a stiffness-agnostic and hence material's independent convergence criterion.”

Classified as probably not a substantial claim. May combine two claims.

The charge density ρ is the fundamental quantity in DFT; the physics and energy functional determine its spatial variation and thus the cutoff Eρ, independently of the PSP scheme.

“However the charge density ρ is the fundamental quantity in DFT. The physics of the problem and the energy functional determine the spatial variation of ρ and thus the cutoff E ρ , independently of the PSP scheme that is adopted.”

Classified as probably not a substantial claim.

The main idea behind the SSSP precision library is to provide PSPs closest to all-electron calculations in terms of Δ-factor at the reference cutoff, without much consideration of computational cost and wavefunction cutoffs.

“The main idea behind the SSSP precision library is to provide the PSPs that are the closest to all-electron calculations in terms of ∆-factor computed at the reference wavefunction cutoff E ref c , without much consideration on the computational cost and the wavefunction cutoffs actually needed to converge all relevant quantities.”

Probably not a substantial claim: may not pass S3 (load-bearing), S4 (based). May combine two claims.

PAW and US PSPs require relatively high duals, and a dual of 8 is usually reasonable to efficiently achieve good precision.

“Fundamentally, that is why PAW and US PSPs require relatively high duals, where according to common knowledge a choice of a dual of 8 is usually reasonable to efficiently achieve good precision.”

Classified as probably not a substantial claim. May combine two claims.

The SSSP efficiency library is designed for practical applications that should remain affordable, so PSPs are chosen such that wavefunction cutoffs are as low as possible while keeping precision reasonable.

“On the other hand, the SSSP efficiency library is designed for practical applications that should remain affordable, and therefore PSPs are chosen such that wavefunction cutoffs are as low as possible while keeping the precision reasonable.”

Probably not a substantial claim: may not pass S2 (checkable), S4 (based).

A precision of a few cm-1 is often the reasonable target for a DFPT calculation.

“since a precision of a few cm -1 is often the reasonable target for a DFPT calculation.”

May combine two claims.

The SSSP protocol incorporates a verification part based on the ∆-factor and an efficiency part based on plane-wave cutoff convergence tests for phonon frequencies, cohesive energies, pressures, and band structures.

“We incorporate in the SSSP protocol a verification part, based on the ∆-factor, and an efficiency part, based on the plane-wave cutoff convergence tests for phonon frequencies, cohesive energies, pressures, and band structures.”

Classified as probably not a substantial claim.

The paper proposes an extensive testing protocol for PSPs to investigate precision and performance of several NC, US and PAW PSP libraries that are publicly available.

“In summary, we propose an extensive testing protocol for PSPs to investigate precision and performance of several NC, US and PAW PSP libraries that are publicly available.”

Classified as probably not a substantial claim.

A user can quickly select the optimal PSP and wavefunction cutoff tailored for a specific application by looking at the paper's plots and data, such as the condensed plot for palladium in Fig. 2.

“By a look at our plots and data, see for instance the condensed plot for palladium shown in Fig. 2, a user can quickly select the optimal PSP and wavefunction cutoff tailored for the specific application.”

Classified as probably not a substantial claim.

Different PSPs are often generated with different combinations of semi-core states in the valence band.

“However different PSPs are often generated with different combinations of semi-core states in the valence band.”

Probably not a substantial claim: may not pass S3 (load-bearing).

Ghost states above the Fermi level could be a possible source of problems for excited-state properties (e.g., GW or BSE).

“Nonetheless they could be a possible source of problems for applications related to excited-state properties (e.g. in MBPT calculations such as GW or BSE).”

May combine two claims.

The study is restricted to the PBE functional because it is among the most popular in the electronic structure community and the only functional for which a verified set of reference all-electron results for solids exists.

“Our study on the precision and efficiency of PSPs is restricted to the PBE functional as it is among the most popular ones in the electronic structure community and the only functional for which a verified set of reference all-electron results for solids exists [6].”

• cites [6] Hamann, D., Schlüter, M. & Chiang, C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). sourceNot checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing), S4 (based).

Standard DFT calculations for ground-state properties are unaffected by ghost states above the Fermi level.

“However, it is worth noting that standard DFT calculations for ground-state properties are unaffected by ghost states above the Fermi level.”

Probably not a substantial claim: may not pass S3 (load-bearing). May combine two claims.

The SSSP libraries have already proven to be a reliable tool for a number of computational studies, e.g., enabling high-throughput computational exfoliation of two-dimensional materials and supporting a combined experimental and theoretical study of catalysts for oxygen evolution reaction.

“The SSSP libraries have already proven to be a reliable tool for a number of computational studies: for instance the beta version (called version 0.7) of the SSSP libraries have enabled the high-throughput computational exfoliation of two-dimensional materials [49] and have supported the combined experimental and theoretical study of catalysts for oxygen evolution reaction [50].”

• cites [49]Not checked yet

  Not checked in the free run.

• cites [50]Not checked yet

  Not checked in the free run.

Classified as probably not a substantial claim.

In difficult cases, compromise choices are necessary that can sacrifice or increase some thresholds to keep computational cost reasonable.

“In these cases it is therefore necessary to make compromise choices that can sacrifice or increase some of the thresholds imposed by the SSSP selection criteria, if no other possibilities are available or in order to keep the computational cost reasonable.”

Probably not a substantial claim: may not pass S2 (checkable).

There is a need for a verification standard in the computational solid-state community.

“Our work shows how the assessment of both precision and efficiency of pseudopotentials is strongly property-dependent and requires a multi-dimensional quality gauge, pointing to the need of a verification standard in the computational solid-state community.”

Classified as probably not a substantial claim. May combine two claims.

AiiDA is an open-source Python infrastructure for computational science specifically designed to track the provenance of data and calculations and to allow users to implement workflows that can run complex sequences of calculations.

“This is the reason why we used AiiDA [10], an open-source Python infrastructure for computational science, that is specifically designed to track the provenance of data and calculations and that allow the user to implement workflows that can run complex sequences of calculations.”

• cites [10] Dal Corso, A. Pseudopotentials periodic table: from H to Pu. Comput. Mater. Sci. 95, 337–350 (2014). sourceNot checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing). May combine two claims.

The SsspWorkflow is built on top of the PwWorkflow, a lower-level workflow that handles all the QE simulations and can restart calculations in case of standard QE errors or if the user-specified wall time is too small.

“The SsspWorkflow is built on top of the PwWorkflow, a very robust lower-level workflow in charge of handling all the QE simulations and that can restart calculations in case of standard QE errors or, for example, if the user-specified wall time is too small.”

Probably not a substantial claim: may not pass S3 (load-bearing). May combine two claims.

All the data produced in this work is freely available on the Materials Cloud online platform, where the user can interactively browse the results and explore the data provenance.

“All the data produced in this work is freely available on the Materials Cloud online platform [11], where the user can interactively browse the results and explore the data provenance.”

• cites [11] Topsakal, M. & Wentzcovitch, R. Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La–Lu). Comput. Mater. Sci. 95, 263–270 (2014). sourceNot checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing).

AiiDA is particularly suited for high-throughput studies, such as the deployment of the SSSP testing protocol, where a large number of simulations are involved.

“It is therefore particularly suited for high-throughput studies, such as the deployment of the SSSP testing protocol, where a large number of simulations are involved.”

Classified as probably not a substantial claim.

The paper provides a systematic survey of PSP quality across multiple physical properties and multiple libraries and techniques (NC, US and PAW).

“Building on the invaluable work behind all the PSP libraries we considered, we provide a systematic survey of PSP quality across multiple physical properties and multiple libraries and techniques (NC, US and PAW).”

Probably not a substantial claim: may not pass S3 (load-bearing).

All calculations needed for this work (more than 50,000 DFT and DFPT calculations) were performed with the goal to ensure reproducibility of all the data obtained, compliant with the FAIR guiding principles for data management.

“All the calculations needed for this work (more than 50'000 DFT and DFPT calculations) were performed with the goal to ensure reproducibility of all the data obtained, compliant with the FAIR guiding principles for data management [51].”

• cites [51]Not checked yet

  Not checked in the free run.

Probably not a substantial claim: may not pass S3 (load-bearing), S4 (based).

PBEsol and PZ PSPs are generated with the same atomic parameters of the original PBE pseudopotential from the GBRV-1.4 PSP library.

“PBEsol and PZ PSPs are generated with the same atomic parameters of the original PBE pseudopotential from the GBRV-1.4 PSP library.”

Classified as probably not a substantial claim.

The complete SSSP testing protocol is implemented as an AiiDA workflow called SsspWorkflow that can run all the convergence tests and the ∆-factor verification test.

“The complete SSSP testing protocol is implemented as an AiiDA workflow, called SsspWorkflow, that can run all the convergence tests and the ∆-factor verification test.”

Probably not a substantial claim: may not pass S3 (load-bearing).

The full database with all the data can be downloaded.

“The full database with all the data can also be downloaded [52].”

• cites [52]Not checked yet

  Not checked in the free run.