Description of an LAPW DF Program (WIEN95)

Band structure calculations based on density functional (DF) theory using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN95 code are discussed, mainly in terms of available features but including a few examples. Recent improvements over the local density approximation (LDA), in the form of generalized gradient approximations (GGAs), are mentioned. The calculation of atomic forces allows relaxation of atomic positions and molecular dynamics simulations, in systems with complicated crystal structures, including metallic systems.

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