Optimization Algorithm for the Generation of ONCV Pseudopotentials

Abstract

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.

11 pages, 6 figures

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

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• Elucidating the Inter-system Crossing of the Nitrogen-Vacancy Center up to Megabar Pressures
• Anisotropy effects on the critical magnetic field in CaC${}_6$ superconductor
• First-principles evidence for conventional superconductivity in a quasicrystal approximant
• Defect-Mediated Phase Engineering of 2D Ag at the Graphene/SiC Interface
• Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations $-$ a path to screening materials for spin qubits
• Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
• Ambient-Pressure Organic Dirac Electron State in $\alpha$-(BETS)${}_2$AuCl${}_2$
• A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
• Single-channel or multi-channel thermal transport? Effect of higher-order anharmonic corrections on the predicted phonon thermal transport properties of semiconductors
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• Anisotropic hot carrier relaxation mediated by electron phonon scattering in TiN thin films
• Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections
• Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films
• Magnetic anisotropy and magnetic ordering of transition-metal phosphorus trisulfides