SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localised basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.
The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has had more than 9000 citations.
Starting in the Spring of 2016, with the 4.0 version, SIESTA is released under the terms of the GPL open-source license. The source can be downloaded from here. Other versions of SIESTA are distributed to academics free of charge (please see the detailed conditions in the licence text), and can be installed by computer centres to be used only by academics. These are not open source versions. They cannot be redistributed. They can be accessed from here.
To use siesta load the relevant environment module:
module load siesta/4.0.2
Further information can be obtained from Siesta: Home.
Siesta is a fully parallel application, below is an example of how to submit a job.
Job Submission Example
#!/bin/sh # All the information about queues can be obtained using 'sinfo' # PARTITION AVAIL TIMELIMIT # DevQ up 1:00:00 # ProdQ* up 3-00:00:00 # LongQ up 6-00:00:00 # ShmemQ up 3-00:00:00 # PhiQ up 1-00:00:00 # GpuQ up 2-00:00:00 # Slurm flags #SBATCH -p ProdQ #SBATCH -N 1 #SBATCH -t 24:00:00 #SBATCH --job-name=SiestaJob # Charge job to myproject #SBATCH -A MyProject # Write stdout+stderr to file #SBATCH -o output.txt # Mail me on job start & end #SBATCH --mail-user=myEmail@domain.ie #SBATCH --mail-type=BEGIN,END cd $SLURM_SUBMIT_DIR module load siesta/4.0.2 mpirun -np 40 siesta < fe.fdf > fe.out
How to cite Siesta:
The SIESTA method for ab-initio order-N materials simulation J. M. Soler, E. Artacho,J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matt. 14, 2745-2779 (2002).