A Convergence Test of the Full-potential Linearized Augmented Plane Wave (FLAPW) Method: Ferromagnetic Bulk BCC Fe

The convergence behavior of the all-electron full-potential linearized augmented plane-wave (FLAPW) method with the explicit orthogonalization (XO) scheme is tested on ferromagnetic bulk body-centered-cubic Fe. Applying a commonly used criterion relating the plane-wave and angular momentum cutoffs, $l_{max}\;=\;R_{MT}K_{max}$, where $R_{MT}$ is the muffin-tin (MT) sphere radius and $K_{max}$ is the plane-wave cutoff for the basis - the total energy is converged and stable for $K_{max}R_{MT}$ = 10. The total energy convergence dependence on the star-function cutoff, $G_{max}$, is minimal and so a $G_{max}$ of 3$K_{max}$ or a large enough $G_{max}$ is a reasonable choice. We demonstrate that the convergence with respect to $l_{max}$ or a fixed large enough $G_{max}\;and\;K_{max}$ are independent, and that $K_{max}$ provides a better measure of the convergence than $R_{MT}K_{max}$. The dependence of the total energy on $R_{MT}$ is shown to be small if the core states are treated equivalently, and that the XO scheme is able to treat systems with significantly smaller $R_{MT}$ than the standard LAPW method. For converged systems, the calculated lattice parameter, bulk modulus, and magnetic moments are in excellent agreement with the experimental values.