Fig. 1: Comparison of convergence for nine FCC metals. | npj Computational Materials

Fig. 1: Comparison of convergence for nine FCC metals.

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

Fig. 1

The red lines mark iso-contours of constant error (see legend in a). The blue squares mark the parameter set recommended by VASP. The orange and magenta filled squares mark values used in the Materials Project19,20,21 and the delta project17, respectively. Some elements like Ca (a), Al (b), Pb (d), Ir (g), Pt (h) and Au (i) achieve a precision of up to 0.1 GPa. Others like Cu (c), Pd (e) and Ag (f) are limited to 0.5 GPa in the considered parameter space. Above each contour plot the element and its determined (ϵmax, κmax) bulk modulus are given. The grey line denotes the boundary where the systematic and statistical error are equal.

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