Faults

FAULTS is a profile refinement program that has been developed to analyse the diffraction patterns of materials with planar defects. It is based in the DIFFaX simulation program and includes several modules from the Crystallographic Fortran Modules Library (CrysFML).

An upgraded version of the original code, which includes a number of remarkable new features, can be downloaded here. Among the novel features is the use of Levenberg-Marquard (LMA) minimization algorithm (instead of Simplex and Simulated Annealing, which were those used in the previous version) which allows to considerably speeding up the computation time. Other useful new features include the visualisation of the model structures with FullProf Studio, the possibility to include the diffracted intensities from secondary phases as background, the refinement of background points when treated as a polynomial or the automatic conversion of DIFFaX input files into FAULTS format using the DIFFaX2FAULTS convertor.

The program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY of being free of internal errors. In no event will the authors (or their institutions) be liable to you for damages, including any general, special, incidental or consequential damages arising out of the use or inability to use the programs (including but not limited to loss of data or data being rendered inaccurate or losses sustained by you or third parties or a failure of the program to operate with any other programs). The authors are not responsible for erroneous results obtained with the programs.

(c)2015 The FAULTS Team

FAULTS.zip contains:

  • FAULTS.exe (version: July 2016)
  • DATA.sfc
  • FAULTS_manual.pdf
  • DIFFaX2FAULTS.exe
  • Readme.txt
  • Example files:
    • Simulation of the XRD pattern of LiNiO2 and refinement of this simulated pattern
    • Refinement of an experimental XRD pattern of Li2PtO3, including secondary phases

Click here if you want to download the FAULTS program.

Article: FAULTS: a program for refinement of structures with extended defects. M. Casas-Cabanas, M. Reynaud, J. Rikarte, P. Horbach and J. Rodríguez-Carvajal. J. Appl. Cryst. 49 (2016). DOI: https://doi.org/10.1107/S1600576716014473

Click here if you want to download an authorised electronic reprint of the FAULTS article.

02 November 2016: Publication of a new article in Journal of Applied Crystallography: FAULTS: a program for refinement of structures with extended defects. M. Casas-Cabanas, M. Reynaud, J. Rikarte, P. Horbach and J. Rodríguez-Carvajal. J. Appl. Cryst. 49 (2016). DOI: https://doi.org/10.1107/S1600576716014473. An authorised electronic reprint is available for FAULTS users in the Downloads section.

07 February 2016: FAULTS (version July 2016). New examples (Li2PtO3, MnO2) have been included in the .zip file.

05 September 2016: FAULTS (version July 2016). Implementation of STREAK calculation, calculation of relative areas of each component pattern in powder diffraction, changes in the manual.

04 November 2015: FAULTS (version Oct. 2015). Corrections in .cif and .vesta output files, corrections in example files and manual.

05 October 2015: FAULTS (version Sept. 2015). Possibility of changing the scale factor and background level to control the statistics of simulated patterns, generation of .fst, .cif and .vesta files, bugs fixed, small corrections in manual and examples.

06 February 2015: FAULTS2015 (version Jan 2015) launched and distributed.

  • Casas-Cabanas M., Reynaud M., Rikarte J., Horbach P., Rodríguez-Carvajal J., J. Appl. Cryst. 49, 2016.
    DOI: 10.1107/S1600576716014473 (an authorised electronic reprint is available for FAULTS users in our Downloads section).
  • FAULTS, a new program for refinement of powder diffraction patterns from layered structures. Casas-Cabanas M., Rodríguez-Carvajal J. and Palacín M.R. Z. Kristallogr. Suppl., 23:243-248, 2006. DOI: 10.1524/9783486992526-042 (article in open access).
  • A general recursion method for calculating diffracted intensities from crystals containing planar faults. Treacy M.M.J., Newsam J.M. and Deem M.W. Proc. R. Soc. Lond. A, 433:499-520, 1991. DOI: 10.1098/rspa.1991.0062.

  • Marine Reynaud (CIC Energigune)
  • Jokin Rikarte (CIC Energigune)
  • Montse Casas-Cabanas (CIC Energigune)
  • Juan Rodríguez-Carvajal (ILL)
  • Pavel Horbach (ILL)

Reports of bugs and request of support can be made by contacting the FAULTS team at:faults [at] cicenergigune.com

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