- crystal : compute the energy, analytical gradient and wave function for a given geometry, which can also be fully optimized, compute frequencies at Gamma.

- properties : compute one electron properties (electrostatic potential, charge density, …) analyse the wave function in direct and reciprocal space transform the Bloch functions (BF) into Wannier functions (localization of BF)

• v1.0.3

CRYSTAL can run in three different modes:

• crystal sequential execution
• Pcrystal replicated data parallel execution with OpenMPI (1.7.5)
• MPPcrystal distributed data parallel execution with OpenMPI (1.7.5)

#!/bin/bash -l
 
#$ -q prallel.q
 
#$ -N test_sge
 
#$ -pe mpi 32
 
#$ -o $JOB_NAME.$JOB_ID.out
 
#### on charge le module crystal
 
module load crystal 
 
mpirun -np $NSLOTS Pcrystal INPUT   

#!/bin/bash -l
 
#$ -q prallel.q
 
#$ -N test_sge
 
#$ -pe mpi 32
 
#$ -o $JOB_NAME.$JOB_ID.out
 
#### on charge le module crystal
 
module load crystal 
 
mpirun -np $NSLOTS MPPcrystal INPUT