Data in Brief
(Jun 2015)
Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
Pablo Rivero,
Víctor Manuel García-Suárez,
David Pereñiguez,
Kainen Utt,
Yurong Yang,
Laurent Bellaiche,
Kyungwha Park,
Jaime Ferrer,
Salvador Barraza-Lopez
Affiliations
Pablo Rivero
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
Víctor Manuel García-Suárez
Departamento de Física, Universidad de Oviedo and Centro de Investigación en Nanotecnología, Oviedo, Spain
David Pereñiguez
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
Kainen Utt
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
Yurong Yang
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
Laurent Bellaiche
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
Kyungwha Park
Physics Department, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA
Jaime Ferrer
Departamento de Física, Universidad de Oviedo and Centro de Investigación en Nanotecnología, Oviedo, Spain
Salvador Barraza-Lopez
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
DOI
https://doi.org/10.1016/j.dib.2014.12.005
Journal volume & issue
Vol. 3,
no. C
Abstract
Read online
We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs.
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