Optimization algorithm for the generation of ONCV pseudopotentials

Submitted for the MAR15 Meeting of The American Physical Society Optimization Algorithm for the Generation of ONCV Pseudopotentials1 MARTIN SCHLIPF, FRANCOIS GYGI, Univ of California Davis — We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials[1] 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 [2] with a plane-wave energy cutoff of approximately 60 Ry. [1] D. R. Hamann, Phys. Rev. B88, 085117 (2013). [2] FLEUR code, http://www.flapw.de 1Supported by DOE/BES grant DE-SC0008938 Francois Gygi Univ of California Davis Date submitted: 13 Nov 2014 Electronic form version 1.4