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Software for Incommensurate/Modulated Structures

Originally via Rietveld Mailing List
Summary of Incommensurate/Modulated Structure Programs for Powder Data and Single Crystal

Summary of Programs for Powder Data and Single Crysal that can refine
Incommensurate/Modulated Structures


Following is a summary of programs that can handle
Incommensurate/Modulated Structures. Additions/corrections
most welcome.

Superflip   - Lukas Palatinus and Gervais Chapuis

Windows, MacOSX and source code
This program allows a solution of crystal structucure in arbitrary dimension using the charge-flipping algorithm. 
It can thus be used to solve periodic structures as well as incommensurately modulated structures, composites and even quasicrystals.

Web Site

Original at

Superspace Harvester -
Ivan Orlov and Gervais Chapuis
Helps to find a superspace model for a set of structures by simulating the diffraction pattern for each structure on a semi-transparent layer. 
By superposing the layers you identify common spots which in the superspace approach would correspond to the same main reflection. 
All other peaks are expected to be satellites - different colors attributed to patterns help you figure out a modulation for each particular case.
Drag-and-drop CIF files to the program window to start exploring.

List of (3+1) dimensional superspace groups

(3+1)D groups according International Tables for Crystallography (1999), Volume C, Table

Web Site
Original at

MXD (Mixed data eXecutive) - Pierre Wolfers

DIMS Direct Methods for Incommensurate Modulated/Composite Structures - Fan, Hai-fu & colleagues
  • Contact:
  • UNIX, Windows95, 98, NT and 2000
  • DIMS (Direct-methods for Incomensurate Modulated Structures) deals with one-dimensionally modulated structures and composite structures consists of two sub-systems. For incommensurate modulated structures, the program calculates E-values independent of atomic scattering factors, hence it can accept diffraction data from X-rays, electrons or neutrons and treat them in the same way. However, for composite structures DIMS can deal with only X-ray diffraction data.
  • Stand-alone version:
    • The program is written in Fortran. In theory, it can be run in any operating system provided appropriate Fortran compiler is available.
    • The program accepts two-line symbols of superspace groups and derives accordingly symmetry generators. Alternatively, it allows also manual input of symmetry generators.
    • Incommensurate modulated/composite structures are solved by direct methods in two stages. In the first stage, phases of main reflections are derived using a conventional direct-method, while in the second stage, phases of satellite reflections are derived by a multi-dimensional direct method with starting phases of main reflections.
    • In case the basic/average structure is known, phases of main reflections calculated from which can be input to DIMS and the first stage should be skipped.
  • Windows version:
    • The Windows version of DIMS forms a part of the program VEC.
    • I/O data of DIMS can be displayed and manipulated by the sophisticated graphic interface of VEC. 4D-Fourier maps phased by DIMS can be calculated, displayed and interpreted within VEC. The subroutine MIMS can help with building a 4D-structure model from the 4D-Fourier map.

  • Tutorial at
  • [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror]
  • Download at
  • [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror]

Fullprof Rietveld - Juan Rodriguez-Carvajal and WinPlotr Interface - T. RoisnelFullprof/WinPlotr Download - CNRS, France

JANA2000 Single Crystal and Powder Diffraction Software Website - Vaclav Petricek
  • Contact:
  • UNIX, VMS and DOS
  • Single Crystal and Powder Diffraction Structure Refinement Suite for Normal and Incommensurate Structures. UNIX, VMS and DOS. What's New includes:
    • Jana2000 supports refinement of standart and modulated structures from powder data. The support for powders is integrated in the interface already used for single crystals.
    • Jana2000 enables electron density studies.
    • f' and f'' refinement
    • Better support for 5d structures. With older versions 5d structures were only supported by Refine and Fourier. Now the following features have been added: calculation and visualisation of t-maps by Contour. Calculaton of distances by Dist. Export to given 3d volume by Editm40. Support for combination of 4d data sets measured for particular q-vectors of a 5d structure.
    • File-Save As saves a structure with a different jobname.
    • File-History lists 15 last opened structures. Jana2000 automatically openes the last used structure.
    • Warning for PC users: the PC version of Jana2000 available by ftp does not work with Pentium II and lower processors. We supply special version built for these processors.
    • PC version is now 32 bit program for Windows9x/NT/2000. The DOS version is no longer supported.
  • Original at
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [Australian CCP14 Mirror]
Jana2000 Single Crystal and Incommensurate Structure Solution Suite - Vaclav Petricek

REMOS and Superspace groups for 1D and 2D Modulated Structures - Akiji Yamamoto

Simref Rietveld, Simpro Profile Refinement - Harold Ritter

VEC Visual Computing in Electron Crystallography - Fan, Hai-fu & colleagues
  • Contact:
  • Windows95, 98, NT and 2000
  • VEC is a program for visual computing in electron crystallogarphy with the following main features:
    • Preliminary processing of electron microscopy images
    • Indexing and extracting intensities of electron diffraction patterns
    • Searching defocus value from a single electron microscopy image
    • Resolution enhancement of electron microscopy images using direct methods
    • Simulation of dynamical/kinematical electron diffraction patterns and electron microscopy images for conventional and modulated crystals
    • 2-, 3- and 4-dimensional FFT
    • 2-dimensional half-tone-graph display of 2-, 3- and 4-dimensional Fourier maps
    • Contour mapping of 2-dimensional patterns
    • Ab-initio direct-method solution of incommensurate one-dimensionally modulated structures and composite structures of two subsystems

  • Tutorial at
  • [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror
  • Download at
  • [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror

XND Rietveld On-Line Manual - Jean-Francois Berar

XND Rietveld FTP Site - Jean-Francois Berar

CCP14 Steering Committe Web Page

Main Server At Birkbeck College