SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and associated software to do electronic structure calculations and ab initio molecular dynamics simulations.

Among many other parameters, SIESTA can calculate:

  • Total and partial energies
  • Atomic forces
  • Stress tensors
  • Electric dipole moments
  • Atomic, orbital, and bond populations
  • Electron density

SIESTA is an academic project and is distributed free to all academic users. Commercial licenses are available through Nanotec Electronica.

For more information, see the SIESTA web site.

Installed on blacklight.


SIESTA requires :

  1. an FDF (Flexible Data Format) input file.
  2. pseudopotential files in vps, psf, or xml format. You will need a pseudopotential file for each chemical species defined in the input (fdf) file.

To learn more about the required formats and how to create these input files, please see the SIESTA manuals.

To run a SIESTA job, you must:

  1. Create a script containing commands which:
    1. Set up the module command.
    2. Load the SIESTA module.
      module load Siesta
    3. Execute the code with a command like
      mpirun -np $PBS_NCPUS $Siesta/Obj/bin/executable < input > output
  2. Submit the script using the qsub command.