The module FF2CHI constructs the XAS spectrum or using the XAFS parameters described in Section 3.2.4 from one or more paths, including any FMS contributions. Single and multiple scattering Debye-Waller factors are calculated using, for example, the correlated Debye model. Output from this module is the total XAFS spectrum and optionally, the contribution to the XAFS from each path individually. Numerous options for filtering, Debye-Waller factors, and other corrections are available.

**DEBYE** `temperature Debye-temperature [idwopt]` *(Standard)*

The Debye card is used to calculate Debye-Waller factors for each path using the correlated Debye Model. The model is best suited for homogeneous systems, where it is quite accurate. CAUTION: in heterogeneous systems the model only gives approximate values which can easily be off by factors of two or more. Temperatures are in kelvin. If this card is present, the correlated Debye model Debye-Waller factors will be summed with the DW factors from the SIG2 card and from the `'list.dat'` file, if present.

*Debye-Waller factors for Cu at 190K with correlated Debye Model DEBYE 190 315

By default,

* Calculate Debye-Waller factors for Cu at 190K with equation of motion DEBYE 190 0 1

**CORRECTIONS** `real-energy-shift imaginary-energy-shift` *(Useful)*

The real energy shift moves in the final and the imaginary energy shift adds broadening to the result. The real energy shift is useful to correct the error in FEFF's Fermi level estimate and the imaginary part can be used to correct for experimental resolution or errors in the core-hole lifetime. This error in the Fermi level is typically about 1 eV with self-consistent calculations and about 3 eV with overlapped atom potentials. The imaginary energy is typically used to correct for instrument broadening or as a correction to the mean free path calculated by FEFF. This affects only the module FF2CHI, which combines the results in all of the

* Reduce E0 by 3.0 eV and add 1 eV of broadening (full width) * This will only affect module 4, ff2chi CORRECTIONS 3.0 1.0 real shift, imag shift

Specify a global Debye-Waller factor to be used or added to Debye-Waller calculations (see DEBYE card) for all paths. This value will be summed with the correlated Debye model value (if the DEBYE card is present) and any value added to `'list.dat'`. Units are Å. This card can be used, for example to add Debye-Waller factors from structural disorder.

SIG2 0.001 add 0.001 globally to all DW factors

Thu Jul 1 14:31:17 PDT 1999