Mag2Pol
Mag2Pol is a program for the analysis of single-crystal and powder diffraction data. Nuclear and magnetic structures can be refined from spherical polarimetry and flipping ratio data as well as from integrated intensities and powder patterns.
Mag2Pol is distributed under the LGPLv3 (Lesser Gnu Public License version 3). A copy of the license text can be invoked from the About window within the program. The source code of the dynamically linked Qt libraries can be obtained here (note that the original code was not modified). The QCustomPlot library can be downloaded here or from www.qcustomplot.com. The Eigen library was obtained here (eigen.tuxfamily.org). You can also consult the Privacy Policy.
If this program was useful for analyzing and publishing your data, please cite it as J. Appl. Cryst. 52 175 (2019)
Features
- intuitive GUI for setting up nuclear and magnetic structures
- simple handling of magnetic domains
- OpenGL widget for 3D view of structures including simple plot controls
- calculation of structure factors (neutron or X-ray), flipping ratios and polarization matrices
- refinement of nuclear and magnetic structures including the populations of unlimited magnetic domains and structural twins
- correlated refinement using polarimetry data, integrated intensities and powder patterns with optional linear constraints
- creation of reflection lists and intensity maps, powder patterns and magnetization density maps (also in 3D and for non-orthogonal systems)
- supports 4-circle, normal-beam, minimum-tilt and cryocradle geometries
- correction of polarization data for 3He spin-filter cell efficiency
- simple creation of user-defined (magnetic) form factors as linear combinations of built-in ones
- multipole expansion of magnetic form factors
- absoprtion correction of integrated intensities for simple and arbitrary sample shapes
- calculation of irreducible representations
- calculation of the spin-spin correlation function, the scattered intensity and the magnetic pair distribution function from an ordered magnetic structure or from a reverse Monte-Carlo simulation result from the Spinvert program
- production of publication or poster quality figures
- batch refinement of powder patterns with simple visualization of fit parameters as a function of temperature, composition or pattern number
- pattern plotter (1D, 2D and 3D) also allowing simple manipulations of powder patterns (offsets, subtractions, etc...)
- tables for crystallographic space groups, magnetic space groups and magnetic superspace groups including transformation and preview tools
Examples
Mag2Pol has been successfully tested and used on different data sets, see for example Qureshi et al., Phys. Rev. B 97, 064404 (2018), the corresponding example files can be obtained here.
The refinement on flipping ratios using a multipole expansion of the magnetic form factor has been tested on the data set from Aronica et al., Chem. Eur. J. 13, 3666 (2007), the example files can be obtained here.
Further examples:
- refinement of X-ray data using ADP's (download)
- refinement of neutron data taken with two different wavelengths (download)
- bonds and polyhedra in Co3V2O8 (download)
- 4 xml files to refine constant-wavelength (download) and 4 xml files to refine time-of-flight powder data (download) which are part of the FullProf examples ; note that the respective data file has to be located after the file load error message
The program is certainly not 100% bug free. In order to improve it, please send bug reports by email.
A manual is included in the packages and can be accessed via the menu Help. See also the demo videos at the bottom of this page or on YouTube.
Download and installation guide
Mag2Pol can be downloaded for Windows, macOS and Linux [AppImage (only 64 bit) or Debian package (only up to v3.0)].
It is also available on the Mac App Store (...but the opening of files without a dialog is not yet functional due to the App Sandbox) .
