In order that McPhase can calculate the standard deviation between experimental data and the results of the simulation, some experimental data can be given in the subdirectory ./fit. The filenames and the data-format are the same as the output files of McPhas, e.g. mcphas.fum, mcphas.hkl etc. McPhase looks into the directory ./fit and if it finds any of these files, the standard deviation is increased correspondingly.
What measurement data can be used to calculate a standard deviation ?
Note that the measured data has to be given in those (H-T) points which are calculated by mcphas in order to be used by the program to increase sta. It is usually most effective to fit only few data points, because a large set of data points will not improve the quality of the fit and only require a large amount of calculation time.
Martin Rotter 2017-01-10