We present an optimization algorithm to construct pseudopotentials and use it
to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV)
pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We
introduce a quality function that assesses the agreement of a pseudopotential
calculation with all-electron FLAPW results, and the necessary plane-wave
energy cutoff. This quality function allows us to use a Nelder-Mead
optimization algorithm on a training set of materials to optimize the input
parameters of the pseudopotential construction for most of the periodic table.
We control the accuracy of the resulting pseudopotentials on a test set of
materials independent of the training set. We find that the automatically
constructed pseudopotentials provide a good agreement with the all-electron
results obtained using the FLEUR code with a plane-wave energy cutoff of
approximately 60 Ry.Comment: 11 pages, 6 figure