The PSEUDODojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

The PSEUDODojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

October 31, 2017 | M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze, G.-M. Rignanese
The paper presents the PseudoDojo framework for developing and testing norm-conserving pseudopotentials (NCPPs) with high accuracy. It introduces a new table of NCPPs generated using the ONCVPSP method, which improves upon traditional NCPPs by allowing more accurate and efficient convergence. The PseudoDojo is an open-source project that provides tools for generating, testing, and validating pseudopotentials. It includes a web interface for accessing pseudopotential files in various formats and a set of automated tests to evaluate convergence, $ \Delta $-Gauge, GBRV, and other properties. The framework supports both standard and stringent accuracy tables, with 141 pseudopotentials tested across 70,000 calculations. The PseudoDojo enables users to select the most appropriate pseudopotential based on criteria like efficiency and accuracy. The paper discusses the design principles of the PD-PBE tables, including the use of two projectors per angular channel, semi-core states, and nonlinear core corrections. It also evaluates the performance of the pseudopotentials in convergence tests, $ \Delta $-Gauge, GBRV, and phonon mode calculations. The results show that the PD-PBE tables provide accurate and transferable pseudopotentials, with some elements requiring higher cutoff energies for convergence. The PseudoDojo framework is designed to facilitate the development and validation of pseudopotentials for first-principles calculations, supporting both high-throughput and systematic studies.The paper presents the PseudoDojo framework for developing and testing norm-conserving pseudopotentials (NCPPs) with high accuracy. It introduces a new table of NCPPs generated using the ONCVPSP method, which improves upon traditional NCPPs by allowing more accurate and efficient convergence. The PseudoDojo is an open-source project that provides tools for generating, testing, and validating pseudopotentials. It includes a web interface for accessing pseudopotential files in various formats and a set of automated tests to evaluate convergence, $ \Delta $-Gauge, GBRV, and other properties. The framework supports both standard and stringent accuracy tables, with 141 pseudopotentials tested across 70,000 calculations. The PseudoDojo enables users to select the most appropriate pseudopotential based on criteria like efficiency and accuracy. The paper discusses the design principles of the PD-PBE tables, including the use of two projectors per angular channel, semi-core states, and nonlinear core corrections. It also evaluates the performance of the pseudopotentials in convergence tests, $ \Delta $-Gauge, GBRV, and phonon mode calculations. The results show that the PD-PBE tables provide accurate and transferable pseudopotentials, with some elements requiring higher cutoff energies for convergence. The PseudoDojo framework is designed to facilitate the development and validation of pseudopotentials for first-principles calculations, supporting both high-throughput and systematic studies.
Reach us at info@study.space
Understanding The PseudoDojo%3A Training and grading a 85 element optimized norm-conserving pseudopotential table