Chapter 17
COMMAND LINE INTERFACE

17.1 How to use

List of commands supported are as follows.

17.2 Commands that only work with -nogui mode

17.3 Commands that work with/without GUI window

17.4 Commands that only work with GUI window

• -i file
  • Value file: Path of a file to input.
  • Description: Read a file without visualization.
• -o file
  • Value file: Path of a file to save.
  • Description: Synonym of -save. Save data to a file.
• -calcf options
  • Description: Calculate structure factors.
• -list options
  • options:
    • bond
      
    • angle
      
    • poly
      
  • Description: Print out a list of geometrical parameters.
• -merge_split_site options
  • Options:
    • dmin=f
      A minimum distance f of two atoms that are not to be merged. If not specified, the default value of f will be \(10^{-6}\).
  • Description: Perform [Remove duplicate atoms]. Atoms closer than f angstrom will be merged into single atom.
• -rotate_x angle
  • Value angle: Rotation angle in degrees.
  • Description: Rotate 3D graphics around the x-axis.
• -rotate_y angle
  • Value angle: Rotation angle in degrees.
  • Description: Rotate 3D graphics around the y-axis.
• -rotate_z angle
  • Value angle: Rotation angle in degrees.
  • Description: Rotate 3D graphics around the z-axis.
• -close path
  • Value path: Path of data file to close.
  • Description: Close a tab showing the file specified by path. If no path is specified, close currently selected tab.
• -export_img options file
  • Value file: Path of an image file to save.
  • Options:
    • scale=n
      Scale the output graphics size to n times of the 3D graphics window.
  • Description: Export an image to file. Image format will be automatically recognized by file extension.
• -flush
  • Description: Update screen after some operation, e.g. rotating data.
• -open file
  • Value file: Path of a file to input.
  • Description: Read a file and visualize.
• -reopen file
  • Value file: Path of a file to input.
  • Description: Reload data from a file and update 3D graphics.
• -save options file
  • Value: file
  • Options: format, option
    • format=rietan
      When extension of the file name is *.ins, the default output format will be SHELX format. Specify this option to output a file with RIETAN-FP format.
    • option=cartesian,pcell,reduced,as_displayed
      When saving a file with VASP format.
  • Description: Save data to a file. Image format will be automatically recognized by file extension.
• -scale factor
  • Value factor: Scaling factor.
  • Description: Scale object sizes of 3D graphics factor times.
• -scale_width_to size
  • Value size: Absolute length of the 3D graphics in angstrom.
  • Description: Adjust width of the 3D graphics to size angstrom.