CRYSTAL09 versus CRYSTAL06
Main changes in CRYSTAL09 with respect to CRYSTAL06 and
energy data comparison for test cases are available at the following
An online version of the CRYSTAL User's Manual can be downloaded
by clicking on the link below.
Download CRYSTAL09 User's Manual
How to install and run
See the list
of binaries available for
A README file explains step by step how
to install and test CRYSTAL09
basic Unix/Linux sequential executables (crystal).
Scripts to run CRYSTAL09 are downloadable.
To install the replicated data parallel version, "Pcrystal" see
To generate the replicated data (Pcrystal) and distributed memory (MPPcrystal)
parallel executables from object files
libraries, see the following
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 CRYSTAL09 users
GUI implemented for CRYSTAL09:
visualization of computed properties (Bands, DOSS, charge density,
- Moldraw - A
program for representing molecules abnd crystals on a personal computer
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)
- 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
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.
A Jmol Interface for Crystallographic and Electronic Properties.
The present version of J-ICE can deal with CRYSTAL09 (as well as 06, 03 and 98)
and many others formats
- Converter of basis set gaussian input =>
crystal input (not fully tested)
- Program to read and print formatted data
written by keyword CRYAPI_OUT (properties)
Many 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 test cases
with CRYSTAL06 and CRYSTAL09 is given in the following
A project is ongoing to set up a series of tutorials from the basic
features of CRYSTAL to advanced applications of the program. Its aim
is to give some general information about the fundamental features
of the code, but especially to provide CRYSTAL users with the practical
skill for the clever use of the program in their field of interest.
interface is available
to explore the CRYSTAL tutorials.
of references about algorithms implemented in CRYSTAL