Fig. 4: Differences in total energies between the reference energy obtained using Quantum Espresso and RMG, and timings. | npj Computational Materials

Fig. 4: Differences in total energies between the reference energy obtained using Quantum Espresso and RMG, and timings.

From: Adaptive finite differencing in high accuracy electronic structure calculations

Fig. 4

a a 64-atom NiO cell in an antiferromagnetic configuration, and b an 86-atom borax decahydrate Na2[B4O5(OH)4]·8H2O cell, as functions of plane-wave kinetic energy cutoff; c time per SCF step for grid densities required to reach prescribed accuracies in comparison to the reference energy.

Back to article page