Optimization algorithm for the generation of ONCV pseudopotentials

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…

• UD
  U.S. Department of Energy

  Award: DOE-BES DE-SC0008938
• OO
  Office of Science

  Award: DE-AC02-06CH11357
• AN
  Argonne National Laboratory