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Description: Linear-scaling DFT based on Numerical Atomic Orbitals
SHARCNET Package information: see SIESTA software page in web portal
Full list of SHARCNET supported software

SIESTA performs self-consistent DFT employing order-N techniques developed for tight-binding, founded on using Numerical Atomic Orbitals (NAOs) as a basis set.

Version Selection

The currently installed version (as of December, 2017) is version 4.0. To see all available versions, run:

module avail siesta

To load version 4.0, run:

module load siesta/4.0

This will put siesta and transiesta executable in your path so you can use them from the command line.


You can see the examples included with version 4.0 by running:


To try the examples, copy them to your own space (in this example scratch directory):

cp -r $EBROOTSIESTA/Examples ~/scratch/
cd ~/scratch/

Then to try the SiH example:

cd Examples/SiH

Copy the pseudopotential files:

cp ../Vps/* .

Create a file with the following content (replace def-someuser with your own account):

#SBATCH --account=def-someuser
#SBATCH --ntasks=4               # number of MPI processes
#SBATCH --mem-per-cpu=1024M      # memory; default unit is megabytes
#SBATCH --time=0-00:05           # time (DD-HH:MM)
module load siesta/4.0
srun siesta < sih.fdf               

Finally, submit the job (using 4 MPI processes in this example) with:


General Notes

Note: sometimes Siesta crashes when trying to generate xml output. You can disable this output by adding

WriteXML F

to your .fdf input file.


o Siesta homepage