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 introduces the PseudoDojo framework, an open-source project for developing and testing pseudopotentials, specifically focusing on norm-conserving pseudopotentials (NCPPs). The framework aims to provide a set of well-tested and accurate NCPPs for various applications, including high-throughput calculations and systematic studies. The authors present a new NCPP table generated using the optimized norm-conserving Vanderbilt pseudopotential (ONCVPSP) approach, which is designed to be softer and more accurate than traditional NCPPs. The ONCVPSP approach uses two projectors and generalized norm conservation to reproduce the binding and scattering properties of all-electron potentials, leading to improved convergence and accuracy. The PseudoDojo framework includes a database of reference results, tools for generating and validating pseudopotentials, and scripts for automating tests in a crystalline environment. It also provides a web interface for visualizing test results and downloading pseudopotential files. The paper discusses the design principles of the PD-PBE tables, which focus on accuracy and transferability rather than a uniform energy cutoff. The authors provide convergence and energy cutoff hints for different levels of precision (low, normal, and high) to assist users in selecting appropriate pseudopotentials. The validation of the pseudopotentials is performed through various tests, including the $\Delta$-Gauge, GBRV, phonon modes at $\Gamma$, and ghost state detection. The results show that the low and normal hints already provide converged results for most elements, while the high hints are more suitable for high-accuracy calculations. The paper also discusses the correlations between different test results and provides detailed discussions on individual pseudopotentials for elements like H, He, Li, and Be. Overall, the PseudoDojo framework and the new ONCVPSP pseudopotential table offer significant improvements in the accuracy and efficiency of first-principles calculations.The paper introduces the PseudoDojo framework, an open-source project for developing and testing pseudopotentials, specifically focusing on norm-conserving pseudopotentials (NCPPs). The framework aims to provide a set of well-tested and accurate NCPPs for various applications, including high-throughput calculations and systematic studies. The authors present a new NCPP table generated using the optimized norm-conserving Vanderbilt pseudopotential (ONCVPSP) approach, which is designed to be softer and more accurate than traditional NCPPs. The ONCVPSP approach uses two projectors and generalized norm conservation to reproduce the binding and scattering properties of all-electron potentials, leading to improved convergence and accuracy. The PseudoDojo framework includes a database of reference results, tools for generating and validating pseudopotentials, and scripts for automating tests in a crystalline environment. It also provides a web interface for visualizing test results and downloading pseudopotential files. The paper discusses the design principles of the PD-PBE tables, which focus on accuracy and transferability rather than a uniform energy cutoff. The authors provide convergence and energy cutoff hints for different levels of precision (low, normal, and high) to assist users in selecting appropriate pseudopotentials. The validation of the pseudopotentials is performed through various tests, including the $\Delta$-Gauge, GBRV, phonon modes at $\Gamma$, and ghost state detection. The results show that the low and normal hints already provide converged results for most elements, while the high hints are more suitable for high-accuracy calculations. The paper also discusses the correlations between different test results and provides detailed discussions on individual pseudopotentials for elements like H, He, Li, and Be. Overall, the PseudoDojo framework and the new ONCVPSP pseudopotential table offer significant improvements in the accuracy and efficiency of first-principles calculations.
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