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Introduction

CRYSTAL is a quantum chemistry program package for studying of crystalline solids. CRYSTAL allows to study periodic systems with Hartree-Fock and density functional theory (DFT) methods, including hybrid density functional approximations. The one-electron basis sets are composed of Gaussian-type functions.

  • The purpose of this guide is to provide brief instructions for typical use cases of CRYSTAL.
  • The guide has been prepared for CRYSTAL17. Some features highlighted here may not be available for the older versions.
  • Some practical aspects like submitting jobs are given from the point of view of Aalto CMAT computing clusters.

Table of contents

Manual and official tutorial

The manual and official tutorials for CRYSTAL are available at the CRYSTAL Tutorials website.

CRYSTAL results can be visualized with CRYSPLOT.

The home of CRYSTAL is at the University of Turin.

Crystal is distributed by CRYSTAL Solutions.

Prerequisites

You need to know the basics about using computing clusters (Linux commands, file transfers, queuing system) . Please see the page Computing Clusters at Aalto CMAT for more information.

CRYSTAL workflow in general

The CRYSTAL workflow discussed in the guide is as follow:

  1. Obtain a crystal structure as a CIF (Crystallographic Information File). Possible sources: crystal structure databases, journal papers, building it from scratch with some visualization program (Materials Studio, VESTA, etc.)
  2. Convert the CIF file to CRYSTAL format with cif2cry script or manually.
  3. Create a CRYSTAL input file
  4. Run the input file with CRYSTAL
  5. Analyze the results and run further property analyses with the properties module of CRYSTAL. 

Tutorials

Example of an Additional information box

The guide includes some additional background information enclosed in green boxes like this. The information in these boxes is useful, but not absolutely necessary for learning to use CRYSTAL. When you have gained more experience, you can familiarize yourself also with the contents of the green boxes.

Example of a Warning box

Some warnings about typical pitfalls are highlighted with a red box like this. You should always study the Warning boxes carefully.

From crystal structure data to CRYSTAL input geometry

Creating CRYSTAL input geometries from crystallographic data

Geometry optimizations for various systems

Geometry optimization of Cu2O (primitive cubic crystal structure)

Geometry optimization of α-Si (face-centered cubic crystal structure)

Geometry optimization of Sr5(BO3)3H (orthorhombic crystal structure, effective core potential on Sr).

Geometry optimization of Cu (metallic system)

Simple magnetic example (d-metal oxide or fluoride)

Geometry optimization of NiO (more complex magnetic unit cell)

Actinoid compound (HESSIDEN, FDOCCUP).

From disordered structure model to ordered model

Property calculations

Electronic band structure and density of states for Cu2O

Population analyses

Charge densities

Crystalline orbitals

Transport properties

Frequency calculations at Γ-point

Harmonic frequencies at Γ-point for Cu2O

Distorting a crystal structure with an imaginary vibrational mode

Infrared and Raman spectra

Infrared and Raman spectra of Cu2O

Phonon dispersion relations and thermal conductivity

Harmonic and quasi-harmonic phonon properties

Anharmonic phonon properties

Background literature

Essentials of Computational Chemistry: Theories and Models, 2nd Edition, Christopher J. Cramer, 2004, Wiley (link). These chapters are a good start:

1. What are Theory, Computation, and Modeling?
4. Foundations of Molecular Orbital Theory
6. Ab Initio Implementations of Hartree–Fock Molecular Orbital Theory
8. Density Functional Theory

Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, Roald Hoffmann, 1988, VCH Publishers.

Ab Initio Quantum Simulation in Solid State Chemistry, R. Dovesi, B. Civalleri, R. Orlando, C. Roetti, V. Saunders, 2005, Reviews in Computational Chemistry, Vol 21 (eds. K. B. Lipkowitz, R. Larter, T. R. Cundari), Wiley-VCH (DOI).


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