VESTA and c2x

VESTA will read the same .xsf format as xcrysden, just not gzipped, so, starting from the same example FeO.spin.xsf.gz as given on the xcrysden page, one can start VESTA with

  gunzip FeO.spin.xsf.gz
  VESTA FeO.spin.xsf

Initial VESTA screen

Whilst VESTA defaults to showing forces if present, this xsf had none having been prepared with

  $ c2x -n -s --xsf FeO.check FeO.spin.xsf

and c2x version >=2.32. Alternatively one could have loaded the structure from, e.g., a Castep .cell file, and then chosen Edit, Edit Data, Volumetric Data, Isosurfaces, Import to import the volumetric data from an XSF file. Or one could have chosen to read a Gaussian cube file, or VASP output files.

Now one can choose Objects, Properties, Isosurfaces, click on the auto-generated isovalue, and replace it by 0.06.

VESTA properties dialogue

Initial VESTA screen with isovalue set

There are still several differences between VESTA's defaults and those used for the other images. The green areas are cut sections through the isosurface. As the data range is approximately ±8, and the surfaces are at ±0.06, the sections appear to have a uniform colour. One can choose the "Section" tab of the above "Properties" dialogue box, and set the min and max saturation levels to 45% and 55% respectively. Alternatively, one can uncheck "Show sections" under "Volumetric data" in the main window.

The unit shown is odd, but if one selects Edit, Bonds, clicks on the one bond shown, deletes it, and clicks Apply, then only the atoms in the unit cell are shown. One can achieve this more permanently with Preferences, Bond search, uncheck "Start-up search for bonds".

The unit cell may then be tiled by selecting Objects, Boundary and perhaps increasing the range for X and Z to 0 to 2. This leads, after a little rotation, to the following image.


To add species labels to the atoms, in the Objects dialogue box check the boxes labelled "L" under Sites.