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CRYSTAL is a general-purpose program for the study of crystalline solids. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations.

CRYSCOR is a program performing electronic structure calculations for periodic non-conducting systems at the correlated level (presently local second order Møller-Plesset Perturbation Theory, LMP2). CRYSCOR uses the Hartree-Fock solution provided by CRYSTAL.

The developers have set up an extremely helpful tutorial for CRYSTAL and CRYSCOR.

CRYSTAL results can be visualized with CRYSPLOT.

Submitting jobs

CRYSTAL jobs can be submitted to the queue with the following command:

jsub cry <inputfile> [options for runcrys]

runcrys is a helper script that facilitates running CRYSTAL jobs (execute runcrys --help for detailed instructions).

For example, submitting an input file entitled red_phosphorus.d12:

jsub cry red_phosphorus.d12

The suggested extensions for the input files are:

  • Normal CRYSTAL jobs: .d12
  • Property jobs with properties module: .d3

runcrys decides the job type based on the file extension. 

Submitting parallel jobs is very straightforward. A job with four CPUs:

jsub -np 4 cry red_phosphorus.d12

Property jobs can be run in parallel, too.

For very large systems, a massively parallel version capable of running jobs with hundreds of CPUs is available (MPPcrystal). MPPcrystal requires much better network interconnect in comparison to normal Pcrystal. Please consult the manual, literature, and Antti before running any MPP calculations.

For running CRYSCOR jobs, please contact Antti first.

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