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 dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf)
and places the full path to the downloaded pseudopotential file
into the filename variable:
using PseudoPotentialData
identifier = "dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf"
family = PseudoFamily(identifier)
filename = family[:Si]For a list of available identifiers see
PseudoPotentialData.family_identifiers()Details on the naming convention of these keys and their respective meaning provides the PseudoPotentialData documenation.