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ICHEC Software

Information about software packages installed on the ICHEC systems.

CRYSTAL

Versions Installed

Stokes: 06 v1_0_2

Stoney: 06 v1_0_2

Description

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).

License

Access to the executables can be granted to academic researchers in Ireland.

Benchmarks

N/A.

Additional Notes

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.

module load crystal
cp xyz.d12 INPUT
runPcry06

Further information can be obtained at www.crystal.unito.it.

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