| Step | Action | |------|--------| | 1 | Start with correct zero shift, scale, and background. | | 2 | Refine lattice parameters only. | | 2 | Add profile parameters (U, V, W – Caglioti). | | 3 | Refine atomic coordinates (if needed). | | 4 | Refine thermal factors (Biso). | | 5 | Refine occupancy (only for mixed sites). | | 6 | Check Rwp , Rexp , GoF (chi²). |
The suite is not a single application but a collection of programs that work together: Main Execution Engines fullprof
is a versatile suite of crystallographic programs primarily used for the analysis of X-ray and neutron diffraction data. Developed by Juan Rodríguez-Carvajal at the Laboratoire Léon Brillouin, it is most widely recognized for performing Rietveld refinement , a technique used to characterize the crystal and magnetic structures of materials. Core Functionalities | Step | Action | |------|--------| | 1