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
kraken. To run it, you have to
crystal module and lauch your calculations with
This command will automatically detect the number of allocated tasks and
launch parallel version of CRYSTAL if necessary
To run properties sub-program, use
Please do not call
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.
#!/bin/bash #SBATCH --ntasks=8 #SBATCH --time=1:00:00 #SBATCH --mem=2G #SBATCH --qos=normal module add crystal runcry09 input_file_prefix
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.