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SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

It uses self-consistent density functional theory (DFT) for the calculation of the electronic structure. In addition to this, it offers options to modify the nuclear variables, such as molecular dynamics simulations, optimisation and phonon calculations. It uses a linear combination of atomic orbitals (LCAO) as basis set. There is a choice of direct solver or iterative solver for the eigenvalue problem. The iterative solver scales linear with the number of atoms. Siesta has been optimised for the use on APAC National Facility Altix system.

NCI maintains the following version of SIESTA on Gadi:

  • Version 4.1-b4
  • Version 4.1.5

For more details on using modules see our software applications guide.

How to use

Example PBS script:

#PBS -l walltime=1:00:00
#PBS -l mem=10gb
#PBS -l ncpus=8
#PBS -l software=siesta
#PBS -l wd
# Load module, always specify version number.
module load siesta/4.1.5
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
mpirun siesta.mpi < h2o.fdf >& output


Since version 4.0, the SIESTA developers have decided to change the licencing conditions for the code. From now on, SIESTA will be released under the GPL open-source licence. For more details please refer to this official announcement by SIESTA developers. This means that no software group membership is required for use of if this version of SIESTA, as it is open to all.

Authors: Yue Sun, Ivan Rostov, Andrey Bliznyuk, Mohsin Ali
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