CRYSTAL09 versus CRYSTAL06

Main changes in CRYSTAL09 with respect to CRYSTAL06 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 CRYSTAL09 User's Manual (pdf format).

 

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 CRYSTAL09
basic Unix/Linux sequential executables (crystal).
Scripts to run CRYSTAL09 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 CRYSTAL09 users

GUI implemented for CRYSTAL09:

• 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 CRYSTAL09 (as well as 06, 03 and 98) and many others formats

Utilities

• 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

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 (see link).

• CRYSTAL09 test cases: inputs ; outputs
• Geometry Optimization test cases: see Geometry optimization tutorial ;
• Frequency calculation test cases: see Frequency calculation tutorial;

 

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 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.
A web-based interface is available to explore the CRYSTAL tutorials.

 

Theoretical Background

A list of references about algorithms implemented in CRYSTAL