Fig. 8: Comparison of the effectiveness of the Francis and Payne7 correction for aluminium (left) and copper (right). | npj Computational Materials

Fig. 8: Comparison of the effectiveness of the Francis and Payne7 correction for aluminium (left) and copper (right).

From: Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations

Fig. 8

The plots show the change of energy over lattice constant for the convergence parameters recommended by the VASP manual18 (ϵAl = 240eV, ϵCu = 400eV and κAl = κCu = 5). For aluminium the Francis and Payne correction largely reduces the noise in the energy. Only the small noise from the plane wave double counting remains. In contrast, for copper the noise of the plane wave double counting is dominant from the beginning, so the Francis and Payne correction has no effect.

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