Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
Pablo Rivero, Víctor Manuel García-Suárez, David Pereñiguez and 6 more
Data in Brief · 2015
doi:10.1016/j.dib.2014.12.005 (opens in a new tab)
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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.
Abstract licence: CC BY-NC
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