Information about software packages installed on the ICHEC systems.
Stokes: 06 v1_0_2
Stoney: 06 v1_0_2
The CRYSTAL package performs the computation of the electronic structure using either Hartree-Fock or Density Functional theory. In each case the fundamental approximation made is the expansion of the single particle wave functions as a linear combination of atom centred atomic orbitals (LCAO) based on Gaussian functions. Powerful screening techniques are used to exploit real space locality. The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids. CRYSTAL has been applied to studies of defects in ionic materials, the stability of minerals and oxide surface chemistry. The CRYSTAL software was jointly developed by the Theoretical Chemistry Group at the University of Torino and the Computational Materials Science Group at CCLRC Daresbury Laboratory (UK).
Access to the executables can be granted to academic researchers in Ireland.
In order to run Crystal06 you'll need to load the crystal module, copy your input file to a file called INPUT and then call runPcry06 which will launch the parallel version of Crystal.
cp xyz.d12 INPUT
Further information can be obtained at www.crystal.unito.it.