Short Manual - Black Box Mode
McMaille is a program for indexing powder patterns by Monte Carlo and grid search (maille in french = cell in english). The necessary data file is quite simple in automated black box mode :
Running McMaille (by either clicking on McMaille.exe and giving the entry file name - no extension - or in a DOS box by typing "McMaille name" ) requires a parameters data file. A typical data file (should be named name.dat, name being your choice) follows :
Typical name.dat input file :
SR2CR2O7 Title 1.54056 0.0 3 Wavelength, Zeropoint, Ngrid !!! A line starting by ! is ignored 11.180 345. 2-theta, Intensity 12.217 1120. Etc 15.835 124. 20 couples of positions and 18.709 455. intensities. You may put more Etc but only 20 will be used.Line 1 :
Title : for your problem identification.
Zeropoint : your powder pattern zeropoint (global value including the zero due to the diffractometer and the zero due to sample misplacement - will be added to the data). It is recommended to have a standard compound mixed with your sample or to apply the harmonics method for zeropoint estimation.
Next lines :
McMaille produces 4 or 5 types of output files :
name.imp containing the details of the calculations
and a final sorted summary.
The screen output delivers for each symmetry examined the first cell
This black box mode should solve simple cases. If not, use the manual modes (NGRID = 0, 1 or 2).
For recognizing the very best solution in a black box mode output, you have to find, in principle, the cell proposal corresponding to the smallest Rp with highest symmetry and smallest volume, indexing the largest number of peaks. Not always an easy task... so, open your eyes ! Then check your choice(s) by the Chekcell program and by whole pattern fitting by the Pawley or Le Bail methods (Fullprof, Gsas, Rietica, Maud, etc, etc).
NOTE : pressing the K keystroke (capital letter - for Kill) will stop the program a few seconds later, saving the current results.