Gabriel de Miranda Nascimento^1,2,3*, Flaviano José dos Santos^2,3*, Marnik Bercx^2,3*, Giovanni Pizzi^2,3*, Nicola Marzari^1,2,3*

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne 1015, Switzerland

2 PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland

3 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute PSI, 5232 Villigen PSI, Switzerland

* Corresponding authors emails: demiranda.gabrielnascimento@gmail.com, flaviano.dossantos@psi.ch, marnik.bercx@psi.ch, giovanni.pizzi@psi.ch, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:nr-hq [version v2]

Publication date: Apr 17, 2025

How to cite this record

Gabriel de Miranda Nascimento, Flaviano José dos Santos, Marnik Bercx, Giovanni Pizzi, Nicola Marzari, Accurate and efficient protocols for high-throughput first-principles materials simulations, Materials Cloud Archive 2025.62 (2025), https://doi.org/10.24435/materialscloud:nr-hq

Description

A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures numerical precision and computational efficiency. Here, we propose a rigorous methodology to assess the quality of self-consistent DFT calculations with respect to smearing and k-point sampling across a wide range of crystalline materials. To achieve this, we develop criteria to reliably control average errors in total energies, forces, and other properties as a function of the desired computational efficiency, while consistently suppressing uncontrollable k-point sampling errors. Our results provide automated protocols for selecting optimized parameters based on different precision and efficiency tradeoffs. This archive contains all data related to the material structures and calculation workflows developed in this work.

Materials Cloud sections using this data

Files

File name	Size	Description
structures.aiida MD5md5:304508e1495f55dedda1c3e958f4abd3 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	127.0 MiB	AiiDA archive of material structures
lattice_constant_workchains.aiida MD5md5:7667087dbb86201a5439751c31627f9a Open this AiiDA archive on renkulab.io (https://renkulab.io/)	1.9 GiB	AiiDA archive of relaxation workchains for lattice constants benchmark
phonon_workchains.aiida MD5md5:c15c5c1cbf3ab443599e65cf4fa3ebcc Open this AiiDA archive on renkulab.io (https://renkulab.io/)	438.8 MiB	AiiDA archive of phonon workchains for benchmark of frequencies at Gamma
convergence_workchains.aiida MD5md5:82b350f3d7c0f644c2ff1a8eee0fbc0b Open this AiiDA archive on renkulab.io (https://renkulab.io/)	37.3 GiB	AiiDA archive of all workchains run in the convergence benchmarks
sssp-protocols-tool.zip MD5md5:47f17918c35a392ba4113481febfc473	115.6 KiB	Notebook containing interactive plots of convergence of properties.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

EPFL MARVEL high-throughput workflows protocols Quantum ESPRESSO