FPLAPW full potential linearized augmented

FPLAPW full-potential linearized augmented plane wave... 

The main area of application of XANES calculations is in structural research, and obviously the translational symmetry necessary for a A -space calculation of XANES is of limited use in this context. However A-space calculations on crystalline materials are of interest when investigating the influence of various approximations. Programs which find a DFT ground state and also have an option for a XANES calculation are now available from a number of sources, using full-potential linear augmented plane wave (FPLAPW) or linearized muffin-tin orbital (LMTO) schemes. To date none of these schemes include the effects of a core hole. 

Table 9. Calculated surface free energy y of metals for various orientations. The subscripts A and B refer to the two possible surface terminations of (1010) surfaces of hep crystals [910ve], where the termination with the smaller lattice spacing is denoted A [98Vit]. Calculations were performed for T = 0 K. The method of calculation is indicated FS empirical n-body Finnis-Sinclair potential, PSP total energy pseudopotential, EAM embedded atom method, DFT density functional theory, FPLAPW full potential linear combination of augmented waves, FPLMTO full potential linear combination of muffin tin orbitals.

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