arXiv Analytics

Sign in

arXiv:1502.00995 [cond-mat.mtrl-sci]AbstractReferencesReviewsResources

Optimization Algorithm for the Generation of ONCV Pseudopotentials

Martin Schlipf, Francois Gygi

Published 2015-02-03Version 1

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.

Related articles: Most relevant | Search more
arXiv:0902.1208 [cond-mat.mtrl-sci] (Published 2009-02-07)
Generation and transport of photoexcited electrons in single-crystal diamond
arXiv:1910.04507 [cond-mat.mtrl-sci] (Published 2019-10-10)
Generation of low-symmetry perovskite structures for firsts-principles computation
arXiv:2309.12145 [cond-mat.mtrl-sci] (Published 2023-09-21)
A new generation of effective core potentials: selected Lanthanides and heavy elements