Category:Full multiple scattering


FMS: Full multiple scattering

This module carries out a full multiple scattering XANES/ELNES calculation. In real space calculations this is done for a cluster centered on the absorbing atom. In k-space it is done for a matrix containing only the atoms of the unit cell. Thus all multiple-scattering paths within this system are summed to infinite order. This is useful for XANES and ELNES calculations, but usually cannot be used for EXAFS analysis. FMS loses accuracy beyond k = (lmax + 1)/rmt, which is typically about 4 Å−1 since the muffin-tin radius rmt is typically about 1 Å. In real-space calculations, the FMS cluster radius must be converged to ensure adequate accuracy. FMS is typically the most time-consuming part of the calculation and slows down significantly with cluster/unit cell size

Control Card Categories

  1. Structural Information Cards
  2. Spectrum Information Cards
  3. General Cards
  4. POT: Scattering potentials
  5. XSPH: Cross-section and phase shifts
  6. FMS: Full multiple scattering
  7. PATHS: Path enumeration
  8. GENFMT: XAFS parameters
  9. FF2CHI: XAFS spectrum
  10. SFCONV: Spectral Function Convolution
  11. EELS: EELS spectrum

Articles in category "Full multiple scattering"

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