15. Extended discussions

This section is a catch-all for topics of data analysis and the operation of ARTEMIS that simply did not fit in other parts of this users' guide.

Todo

Pages are needed explaining: (1) Histograms, (2) background co-refinement (3) constraints and restraints

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Topics related to fitting EXAFS data

• 15.1. Quick first shell
  • 15.1.1. Using the quick first shell tool to model first shell data
  • 15.1.2. (Mis)Using the quick first shell tool beyond the first shell
  • 15.1.3. Executive summary
  • 15.1.4. So, what should you do?
  • 15.1.5. Reproducing the plots above
• 15.2. Characteristic value
  • 15.2.1. The CV token
  • 15.2.2. Use in lguess parameters
• 15.3. Geometric parametrization of bond length
  • 15.3.1. Volumetric expansion coefficient
  • 15.3.2. Propagating crystal distortion parameters
  • 15.3.3. Parametrizations of distance in non-crystalline materials
• 15.4. Modeling disorder
  • 15.4.1. Debye and Einstein models
  • 15.4.2. Colinear multiple scattering paths
  • 15.4.3. Sensible approximations for triangular multiple scattering paths
• 15.5. Constraints and restraints
• 15.6. Bond valence sums
  • 15.6.1. Computing a bond valence sum from a fit
  • 15.6.2. Using a bond valance sum as a restraint
  • 15.6.3. Using a bond valance sum as an after parameter
• 15.7. Empirical standards
  • 15.7.1. Preparing the empirical standard
  • 15.7.2. Using the empirical standard

Topics related to running Feff

• 15.8. Unique potential styles
  • 15.8.1. Each element gets a unique potential
  • 15.8.2. Each tag gets a unique potential
  • 15.8.3. Each site gets a unique potential
• 15.9. Fuzzy degeneracy
  • 15.9.1. How the path finder works
  • 15.9.2. The pathfinder in Feff and Artemis
  • 15.9.3. An example of using fuzzy degeneracy
• 15.10. Handling dopants
  • 15.10.1. Overview
  • 15.10.2. Crystal data with partial occupancy
  • 15.10.3. Doped crystal and alloys
• 15.11. 5 & 6 legged paths
  • 15.11.1. Examples of situations requiring consideration of higher order paths
  • 15.11.2. 5 and 6 legged paths in Artemis

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