Documentation for CRYSTAL Users


WARNING: In CRYSTAL17, some default computational parameters have changed with respect to the CRYSTAL14 version of the program. More details and energy data comparison for test cases are available at the following link.


User's Manual

An online version of the CRYSTAL User's Manual can be downloaded by clicking on the link below.
Download CRYSTAL17 User's Manual (pdf format).

CRYSTAL User's Manuals for previous versions of the code are also available: CRYSTAL14, CRYSTAL09, CRYSTAL06 and CRYSTAL03.


How to install and run

See the list of binaries available for download.

A README file explains step by step how to install and test CRYSTAL17
basic Unix/Linux sequential executables (crystal).
Scripts to run CRYSTAL17 are downloadable.

To install the replicated data parallel version, "Pcrystal" see "Parallel implementation"

To generate  the replicated data (Pcrystal) and distributed memory (MPPcrystal) parallel executables from object files
libraries, see the following instructions.
We kindly acknowledge Jorge Garza-Olguin for his invaluable help in testing and documenting the compilation of parallel executables from object files.


Graphical tools for CRYSTAL users

GUI implemented for CRYSTAL (not all graphical tools are compatible with CRYSTAL17, yet):

  • CRYSPLOT: A new web-based visualization tool to plot computed properties such as band structure, density of states, 2D maps, simulated vibrational spectra, and many others.
  • Crgra2006: visualization of computed properties (Bands, DOSS, charge density, electrostatic potential)
  • Moldraw - A program for representing molecules abnd crystals on a personal computer
  • DL Visualize - DLV is a graphical user interface for use with a variety of materials simulation software. Based on AVS/Express it is able to display and edit structures periodic in both 2 (surfaces) and 3 (crystals) dimensions.
  • XCrysDen crystalline- and molecular-structure visualisation program. It also possesses some tools for analysis of properties in reciprocal space such as interactive selection of k-paths in the Brillouin zone for the band-structure plots, and visualisation of Fermi surfaces
  • Vibration modes on a web page using JMOL. It describes how to generate html pages representing a system in 3D, with animation of vibration modes.
  • Jmol is now compatible with the CRYSTAL output format to visualize crystalline structures.
    We kindly acknowledge Pieremanuele Canepa (Functional Material Group, University of Kent (UK)) and Prof. Robert Hanson (St. Olaf College, Northfield, MN - USA) for their work on interfacing CRYSTAL to Jmol.
  • J-ICE: A Jmol Interface for Crystallographic and Electronic Properties.
    The present version of J-ICE can deal with CRYSTAL17 (as well as previous versions) and many others formats


  • CIF2CELL A tool by Torbjörn Björkman to generate the geometrical setup for various electronic structure codes, including CRYSTAL, from a CIF (Crystallographic Information Framework) file. The code will generate the crystal structure for the primitive cell or the conventional cell.
  • Converter of basis set gaussian input => crystal input (not fully tested)
  • Program to read and print formatted data written by keyword  CRYAPI_OUT (properties)


Test Cases

Some test cases are available both to check the code and as an example of CRYSTAL input decks.
Comparison of total energy data obtained for Hartree-Fock and DFT test cases with CRYSTAL14 and CRYSTAL17 is given in the following (see link).


CRYSTAL Tutorials

A project is ongoing to set up a series of tutorials from the basic features of CRYSTAL to advanced applications of the program. Its aimis to give some general information about the fundamental featuresof the code, but especially to provide CRYSTAL users with the practical skill for the clever use of the program in their field of interest.
A web-based interface is available to explore the CRYSTAL tutorials.


Additional documentation

A draft document describing some of the algorithms implemented in CRYSTAL is available


Theoretical Background

A list of references about algorithms implemented in CRYSTAL


NOMAD Repository supports CRYSTAL

The NOMAD Repository now supports the CRYSTAL code and its users. They offer uploading, downloading, sharing, assigning DOIs, and more. Storing is guaranteed for at least 10 years, free of charge.