Computational tool for solid state physics and chemistry. The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn- Sham Hamiltonians (adopting an Exchange-Correlation potential following the DFT postulates of ) can be used. Systems periodic in 0 (molecules, 0D), 1 (polymers, 1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D) are treated on an equal footing. In each case the fundamental approximation made is the expansion of the single particle wave functions ('Crystalline Orbital', CO) as a linear combination of Bloch functions (BF) defined in terms of local functions, i.e. Atomic Orbitals.
|Licenses||Software subject to license fees|
|Categories||Data analysis Sample simulation Spectroscopies DFT/HFT Modelling|
Group licence for CRYSTAL14 (restricted access; for more info contact the ID26 beamline staff)
In order to run the CRYSTAL executables (Pcrystal and Pproperties) one has first to source the following script to set the environment variables:
Then, the executables can be run with aid of the corresponding scripts:
Typing just the name of the script without any parameters gives an explanation of its use.
|Documentation / Tutorials|
Z. Kristallogr. 220, 571 (2005) R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich-Wilson, "CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals"