Available Software

CRYSTAL

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global, range-separated and double-hybrids). The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality.

CRYSTAL is available on both hydra and kraken. To run it, you have to load crystal module and lauch your calculations with runcry09 command. This command will automatically detect the number of allocated tasks and launch parallel version of CRYSTAL if necessary

To run properties sub-program, use runprop09 command.

Please do not call srun nor runmpi manually in your scripts. Also it is advised not to use custom CRYSTAL binaries unless you are able to integrate it with SLURM propertly.

Example script:

#!/bin/bash
#SBATCH --ntasks=8
#SBATCH --time=1:00:00
#SBATCH --mem=2G
#SBATCH --qos=normal

module add crystal

runcry09 input_file_prefix

PLaSK

PLaSK is available through the module plask. It is loaded by default. You can switch between PLaSK compilled with OpenBLAS or Intel MKL. To do so load module plask/openblas or load module plask/mkl, respectively.