First steps

Opening a file

File → Open… (Ctrl+O) reads a CRYSTAL output (.out), a geometry file (.gui, .34) or a crystallographic information file (.cif). A file dropped on the window is opened in the same way.

If the output contains a vibrational calculation, the modes are read with it. If it does not, the geometry alone is shown and the remaining functions are unaffected.

Working in the calculation’s folder

CRYSTAL writes more than the output file. A properties run leaves BAND.DAT, DOSS.DAT, fort.25 and their named variants; an anharmonic run leaves ANSCANWF.DAT; the decks that produced them stay as .d3 files.

CRYSTALLine looks for these beside the output that is open, and works better when they are all in one folder:

• The Electronic bands & DOS dialog lists the band and density-of-states files it finds there, recognises them by their contents rather than their names, and pairs a band structure with a density of states computed from the same SCF.

• It also reads the .d3 deck that produced the path, which is where the names of its corners come from — a band file records coordinates, and for some paths not even those.

• The file dialogs of the other plots open in that folder.

• Anharmonic wavefunctions are found without being asked for.

So keeping a calculation and everything it produced in one directory, rather than moving the output somewhere on its own, is what allows the program to offer the right file instead of an empty dialog.

The main window

The window is divided into dockable panels:

Position	Panel	Contents
Left	Info	space group or layer group, lattice parameters, density, and a summary of the calculation
Left	Display	the settings of the 3D view
Left	Geometry	distances, angles, dihedrals and planes
Right	Phonons	the list of vibrational modes and the animation controls
Bottom	Plots	the property plots, in tabs

Panels can be moved, stacked, resized or closed. View → Panels restores a single panel and View → Restore all panels restores the original arrangement.

Controlling the view

The structure is rotated by dragging, zoomed with the scroll wheel and translated by dragging with the middle button (or with Shift held down).

The toolbar contains three groups: VIEW, which orients the structure along the a, b or c axis and returns it to a view of the whole; ROTATE, which turns it by a fixed step, 15° unless changed in the adjacent box; and CONV. CELL, which switches between the crystallographic and the primitive cell.

View → Appearance selects the light or dark interface, or follows the system setting.

Next

The 3D view describes the Display panel, Editing structures the modification of a structure, Symmetry the analysis and reduction of its symmetry, Phonons the vibrational modes, CRYSTAL input builder the preparation of new calculations and Property plots the plotting of the results.