“Bruteforcing” spectra with Fullprof

One day I faced the following problem: to fit the diffraction pattern knowing initial lattice parameters and crystal system, however, exact space group was unknown.

For a proof of concept, I decided to automate this process as Fullprof makes it easy. The following routine was tested on the Funtoo Linux installation and should work on any other Linux. However it’s quite easy to port it to Windows using cygwin.

  1. Install Fullprof to your home directory.
  2. Create a working directory and put there a diffraction pattern data file and background data file (if any).
  3. Create a template pcr file, containing working preferences, so Fullprof runs without errors. Hint: Jbt=2, Irf=0.
  4. Afterwards rename it to *.template file.
  5. Create a shell file with following code and edit it for your own pleasure. (don’t forget making it executable)
  6. Run the shell script, get the coffee…
  7. PROFIT!

As a result you’ll have tons of directories with Fullprof output files ready for analysis :-).

“Extended usage”: Such approach can be used for automating generating calculated powder profile.


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