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The enriched finite element basis -- wherein the finite element basis isenriched with atom-centered numerical functions -- has recently been shown tobe a computationally efficient basis for systematically convergent all-electronDFT ground-state calculations. In this work, we present the expressions tocompute variationally consistent ionic forces and stress tensor forall-electron DFT calculations in the enriched finite element basis. Inparticular, we extend the formulation of configurational forces in Motamarri &Gavini (Phys. Rev. B 2018) to the enriched finite element basis and elucidatethe additional contributions arising from the enrichment functions. Wedemonstrate the accuracy of the formulation by comparing the computed forcesand stresses for various benchmark systems with those obtained fromfinite-differencing the ground-state energy. Further, we also benchmark ourcalculations against Gaussian basis for molecular systems and against theLAPW+lo basis for periodic systems.

Ionic forces and stress tensor in all-electron DFT calculations using enriched finite element basis