title: Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files.
abstract: 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.
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA.
authors.forename: Pablo
authors.initials: P
authors.lastname: Rivero
authors.affiliation: Departamento de Física, Universidad de Oviedo and Centro de Investigación en Nanotecnología, Oviedo, Spain.
authors.forename: Víctor
authors.initials: V
authors.lastname: Manuel García-Suárez
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA.
authors.forename: David
authors.initials: D
authors.lastname: Pereñiguez
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA.
authors.forename: Kainen
authors.initials: K
authors.lastname: Utt
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA.
authors.forename: Yurong
authors.initials: Y
authors.lastname: Yang
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA.
authors.forename: Laurent
authors.initials: L
authors.lastname: Bellaiche
authors.affiliation: Physics Department, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA.
authors.forename: Kyungwha
authors.initials: K
authors.lastname: Park
authors.affiliation: Departamento de Física, Universidad de Oviedo and Centro de Investigación en Nanotecnología, Oviedo, Spain.
authors.forename: Jaime
authors.initials: J
authors.lastname: Ferrer
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA.
authors.forename: Salvador
authors.initials: S
authors.lastname: Barraza-Lopez