Rare Earth PAW datasets

Welcome to the VLab rare-earth PAW datasets site.

Here we provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth nitrides. Through density of state (DOS) and equation of state (EoS) comparisons, generated datasets were shown to yield excellent results comparable to highly accurate all-electron full-potential linearized augmented plane-wave plus local orbital (FLAPW+LO) calculations performed with the WIEN2K code. Hubbard U values for trivalent high-spin rare-earth ions are determined according to hybrid functional calculations.

Each link below contains potential files in .UPF and .abinit formats which are for direct use with the Quantum ESPRESSO and Abinit DFT simulation environments, as well as input files used for generation of these datasets with ATOMPAW code.

Rare-earth elements are important in many technological areas and play a key role in the green energy sector. Visitors of this site are encouraged to consult these resources about rare-earth elements: link1, link2, link3, link4. We hope first-principles calculations can be utilized to discover novel materials and promising applications based on rare-earth elements.

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014) (link), for further information. Although we have extensively tested these potentials, we cannot guarantee that they will work reliable for every application. It is well-known that due to self-interaction errors, rare-earth elements with 4f-orbitals are not handled well by presently available standard density functionals (see our paper). One needs at least to use a Hubbard U treatment (DFT+U) or Hybrid Functionals such as PBE0 or HSE. In some cases, defining orbital occupations (starting_ns_eigenvalue tag in Quantum ESPRESSO) is essential in order to converge calculations. Please use these datasets carefully. Depending on availability, we might be able to assist you with their use. Feel free to contact: mtopsaka@umn.edu.

Mehmet Topsakal
Postdoctoral Associate,
Department of Chemical Eng. & Mats. Science,
University of Minnesota,
E-mail: mtopsaka@umn.edu,

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