Output Files and Analysis

RMC_POT outputs fitting results, calculation histories, atomic configurations, partial pair distribution functions, and other data. The files produced depend on the settings.

File	Main contents	Corresponding module
.fit	Comparison between experimental and calculated values	rmc_pot_fit
.hst	History of attempted and accepted moves, evolution of goodness of fit, etc.	rmc_pot_hst
.ppcf	Partial Pair Correlation Function	rmc_pot_ppcf
.cfg	Atomic configuration	rmc_pot / util related modules
Log files	Records of the calculation process	rmc_pot_log

When interpreting a .fit file, check whether the dataset represents \(S(Q)\), \(F(Q)\), \(I(Q)\), or another quantity. When comparing .hst values, also consider the combination of fitted datasets and constraints.

For file columns, headers, and interpretation, see the detailed output-file reference.

Reference: RMC_POT user guide 2023.1, II.B.