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Convergence of Total Energy with Plane Wave Cutoff and k-Mesh: Mo, Al, and LiF

The convergence of the total electronic energy as computed with VASP is determined by two key
computational parameters, namely the number of basis functions (plane wave cutoff) and the
number of k-points (k-spacing). In addition the integration of the states near the Fermi level is
influenced by a smearing parameter.

This case study demonstrates the automatic determination
of these computational parameters for three systems, namely the transition metal molybdenum,
the simple metal aluminum, and the ionic compound lithium fluoride.

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application/pdf iconConvergence of Total Energy with Plane Wave Cutoff and k-Mesh --Mo Al LiF.pdf