Calculation options
Before the beginning of process of calculation the properties of sites and stars should be set properly.
Parameters To Vary have following meanings:
Debye - Waller Parameter - switches variation of the Debye - Waller factor. By default this factor is zero.
Intensities Normalization - switches fitting of intensities normalization factor. When turned off the magnetic intensities will depend only from values of magnetic moments, and nuclear intensities will not be changed at all.
Diffraction Patterns Bounds - use this if you want to exclude initial and (or) final area of the diffraction pattern. Only peaks being inside of the defined interval will take part in the calculation.
R - Factor Source defines the expression that will be used for R - factor calculation:
Intensities - R=∑|Icalc-Iexp|/∑Iexp*100%.
Structure Factors - R=∑||F|2calc-|F|2exp|/∑|F|2exp*100%.
Last expression eliminates influence of the Lorentz factor, and all intensities have equal importance.
