CRYSTAL

Author

R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri K. Doll, N.M. Harrison, I.J. Bush, Ph. D'Arco, M. Llunell.

Origin

CRYSTAL http://www.crystal.unito.it

Version

CRYSTAL09 & CRYSTAL06

Official Web Site

http://www.crystal.unito.it

Brief Program Description

CRYSTAL can be used to compute the electronic structure of periodic sys- tems within Hartree Fock and density functional theory. A variety of exchange functionals (LDA, VBH, BECKE, PWGGA, PBE) and correlation func- tionals (VWN, PWLSD, PZ, VBH, LYP, P86, PWGGA, PBE) are currently avail- able, as well as the hybrid functionals, B3LYP and B3PW. Restricted closed shell, restricted open shell and unrestricted Hartree-Fock methods may be used. All-electron and valence-only basis sets with effective core pseudo- potentials are allowed.

The code may be used to perform consistent studies of the physical, elec- tronic and magnetic structures of molecules, polymers, surfaces and cry- stalline solids. The program can automatically handle space symmetry, and point symmetries compatible with translation symmetry are provided for molecules.

New features in this package include:

• Revised PBE exchange functional for solids (PBEsol)
• Exchange functionals - Second-order expansion GGA for solids (SOGGA)
• New exchange functional - Wu-Cohen '06 (WCGGA)
• Revised PBE correlation functional for solids (PBEsol)
• New correlation functional - Wilson-Levy '90 (WL)
• London-type empirical correction for dispersion interactions (Grimme scheme)
• Constant volume or pressure constrained geometry optimization (3D only)
• Transition state search
• Phonon dispersion using a direct approach (efficient supercell scheme)
• Calculation of the reflectance spectrum
• Automated calculation of the elastic tensor of crystalline systems (3D only)
• Automated E vs V calculation for equation of state (3D only)
• Automatic treatment of solid solutions

Please refer to the CRYSTAL09 user manual for a full list of the features available.

Areas of Application

• Computation of Hartree-Fock or DFT energies and gradients for crystals,slabs, and polymers.

• Optimization of crystal structure and determination of elastic constants and high symmetry phonon frequencies.

• Computation of X-ray structure factors, electron moment distributions, Compton profiles, electron charge distributions, dielectric properties, electrostatic potentials and related quantities, band structures and density of states.

Implementation and Access

The software package CRYSTAL09 consists of two programs:

crystal can be used to compute the energy, analytical gradients and wavefunctions for a given geometry, which can also be optimized.

properties can be used to compute the one electron properties, analyse the wavefunction in direct and reciprocal space, and to transform the Bloch functions into Wannier functions.

The program can be run in serial or in parallel on Magellan. The code can be run in batch only.

The program can be accessed using the command:

$CHEM/runcry09 inputfile [filename restart data]

The crystal program requires a single input file, postfixed by .d12 (i.e. inputfile.d12), which should reside in the current directory. If inputfile.d3 is also present in the same directory, then both the crystal and the properties programs will run.

Note that if the inputfile.d3 was not present to start with, the properties calculation could be run subsequently using the command $CHEM/runprop09 inputfile inputfile (i.e. inputfile.d3 and inputfile.f9). More detailed information on access and examples may be found in the runcry09 man page. This can be accessed by typing: man runcry09

CRYSTAL06 is still accessible via the $CHEM/runcrystal command. More details can be found in the man page of CRYSTAL06, accessible by typing: man runcrystal

Machines

Available on Magellan.

Documentation

The CRYSTAL09 User Guide is available as a pdf file which can be found in the directory $CHEM/doc/crystal09.

Examples of input decks can be found in the directory $CHEM/doc/crystal09/examples. Further information on CRYSTAL09 can be found on the CRYSTAL website at http://www.crystal.unito.it. This website also has comprehensive tutorials which new users are encouraged to read.

Information on how to run CRYSTAL09 jobs may be found in the online man page, accessible by typing: man runcry09

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Professor N. M. Harrison. Address: STFC Daresbury Laboratory, Warrington WA4 4AD. Email: n.m.harrison@dl.ac.uk.

Program Restrictions and Comments

Official CRYSTAL09 literature citation:

R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders and C. M. Zicovich-Wilson, Z. Kristallogr., 2005, 220, 571-573.

R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. DArco and M. Llunell, CRYSTAL09, (2009) CRYSTAL09 User's Manual. University of Torino, Torino.