Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

摘要

We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code . 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.