Crystal
The CRYSTAL package
performs ab initio calculations of the ground
state energy, energy gradient, electronic wave function and properties
of periodic systems. Hartree-Fock or Kohn-Sham Hamiltonians
(that adopt an Exchange-Correlation potential following the postulates of
Density-Functional Theory) can be used. Systems periodic in 0 (molecules, 0D),
1 (polymers,1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D)
are treated on an equal footing. In eachcase the fundamental approximation
made is the expansion of the single particle wave functions(’Crystalline Orbital’, CO)
as a linear combination of Bloch functions (BF) defined in terms of
local functions (hereafter indicated as ’Atomic Orbitals’, AOs).
Available versions of CRYSTAL in ULHPC¶
To check available versions of CRYSTAL at UL-HPC type module spider crystal.
The following list shows the available versions of CRYSTAL in ULHPC.
chem/CRYSTAL/17-intel-2017a-1.0.1
chem/CRYSTAL/17-intel-2018a-1.0.1
chem/CRYSTAL/17-intel-2019a-1.0.2
Interactive mode¶
To test CRYTAL in the interactive mode, please follow the following steps:
# From your local computer
$ ssh -X iris-cluster
# Reserve the node for interactive computation
$ salloc -p interactive --time=00:30:00 --ntasks 1 -c 4 --x11 # OR si --x11 [...]
# Load the module crytal and needed environment
$ module purge
$ module load swenv/default-env/devel # Eventually (only relevant on 2019a software environment)
$ module load chem/CRYSTAL/17-intel-2019a-1.0.2
$ Pcrystal >& log.out
Warning
Please note your input file should be named just as INPUT. Pcrytal automatically
will recognize the INPUT file from the folder where you are currently in.
Batch mode¶
#!/bin/bash -l
#SBATCH -J CRYSTAL
#SBATCH -N 2
#SBATCH -A <project name>
#SBATCH -M --cluster iris
#SBATCH --ntasks-per-node=28
#SBATCH --time=00:30:00
#SBATCH -p batch
# Load the module crytal and needed environment
$ module purge
$ module load swenv/default-env/devel # Eventually (only relevant on 2019a software environment)
$ module load chem/CRYSTAL/17-intel-2019a-1.0.2
srun -n ${SLURM_NTASKS} Pcrystal >& log.out
Additional information¶
To know more information about CRYSTAL tutorial and documentation, please refer to CRYSTAL solutions tutorials.
Tip
If you find some issues with the instructions above, please report it to us using support ticket.