Package providing programmatic access to standard pseudopotential data files for solid-state calculations. The combination of a string identifier for the pseudopotential family and the element symbol provides a unique and reproducible mapping to a pseudopotential file. In case the pseudopotential data file happens to be missing on the computer it will be automatically download as needed.
For example, the following code automatically downloads the pseudopotential
file for silicon of the stringent pseudodojo
family for LDA pseudopotentials
(referred to by the identifier pd_nc_sr_lda_stringent_0.4.1_upf)
and places the full path to the downloaded pseudopotential file
into the filename variable:
using PseudoPotentialData
identifier = "pd_nc_sr_lda_stringent_0.4.1_upf"
family = PseudoFamily(identifier)
filename = pseudofile(family, :Si)For a list of available identifiers see
PseudoPotentialData.family_identifiers()More details on the meaning of these keys is given in the README of the PseudoLibrary repository.
Warning: The current identifiers for the pseudopotential families is planned to be overhauled. This will be a breaking change, where the minor version of the package will be bumped.