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

TL;DR

The paper introduces PseudoDojo, an open-source framework for developing and testing a comprehensive set of 85 optimized norm-conserving pseudopotentials, enhancing accuracy, stability, and transferability for first-principles calculations.

Contribution

It presents a systematic, open-source approach for generating and validating high-quality pseudopotentials, including a new 85-element table with extensive testing and insights into core-valence effects.

Findings

Generated a new pseudopotential table with 85 elements

Performed around 70,000 calculations for testing and validation

Provided guidelines for energy cutoff selection in simulations

Abstract

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm- conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high accuracy. In this paper, we present our PseudoDojo framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PseudoDojo is an open source project, building on the AbiPy package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70.000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. ...