First steps

Opening a file

File → Open… (Ctrl+O) reads a CRYSTAL output (.out), a geometry file (.gui, .f34) or a crystallographic information file (.cif). A file dropped on the window is opened in the same way.

No output to hand? Installation offers a small MgO calculation to open.

If the output contains a vibrational calculation, phonon 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. Several external units might be generated depending on the specific task. 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, and pairs a band structure with a density of states computed from the same SCF.

• 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 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 and dihedrals, lattice planes, and the atom tools
Right	Phonons	the list of vibrational modes and the animation controls
Bottom	Plots	the property plots, in tabs

View → Panels lists every panel with a tick beside it: clearing the tick puts that panel away and setting it again brings it back, so the window can be narrowed to the panels a particular job needs. View → Restore all panels brings back everything at once.

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 or, as in VESTA, along a*, b* or c*, the normal to the bc, ca or ab plane, which shows that face of the cell square-on, 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. In an orthogonal cell a and a* coincide; in a monoclinic or triclinic one, looking down a shows the bc face foreshortened and looking down a* shows it at its true shape. For a slab, c* looks straight down onto the layer.

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.