Magnetic structure determination and refinement using FullProf
| Flag | Section | Meaning | |------|---------|---------| | 0 | Refinement | Do not refine | | 1 | Refinement | Refine | | IRF | Instrument | Refine zero shift | | JBT | Profile | Type of peak shape (1 = Pseudo-Voigt) | | LAT | Lattice | Lattice system (1 = cubic, etc.) | | NAT | Atoms | Number of atoms in asymmetric unit |
FullProf refines a crystal structure by minimizing the difference between an observed powder pattern and a calculated one. .pcr (plain text control file) + .dat (observed pattern) Output: .out (refinement log), .sum (final calculated pattern), .brg (Bragg positions) fullprof
less myfile.out
The core refinement engine that processes input files to perform least-squares fitting of diffraction profiles. .sum (final calculated pattern)
Here are the key features and components of the FullProf Suite:
gfourier myfile
| Error | Likely cause | Fix | |-------|--------------|-----| | ZER not converging | Wrong zero shift initial | Manually shift pattern in WinPLOTR | | Too many parameters | Refining too many atoms early | Fix Biso, coordinates first | | Negative Biso | Poor background or wrong occupancy | Fix background, set Biso to 0.5 | | Rwp > 20% | Wrong phase, space group, or peaks mis-indexed | Check space group, add second phase |