SIESTA

Author

Emilio Artacho - University of Cambridge

Julian D. Gale - Curtin University of Technology, Perth

Alberto Garcia - Universidad del Pais Vasco, Bilbao

Javier Junquera - Universidad de Cantabria, Santander

Richard M. Martin - University of Illinois at Urbana-Champaign

Pablo Ordejon - Institut de Ciencia de Materials, CSIC, Barcelona

Daniel Sanchez-Porta - Unidad de Fisica de Materiales, Centro Mixto CSIC-UPV/EHU, San Sebastian

Jose M. Soler - Universidad Automoma de Madrid

Origin

Fundación General Universidad Autónoma de Madrid: E.Artacho, J.D.Gale, A.García, J.Junquera, P.Ordejón, D.Sánchez-Portal and J.M.Soler, 1996-2006

Version

SIESTA 2.0.1

Official Web Site

http://www.uam.es/departamentos/ciencias/fismateriac/siesta/

Brief Program Description

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.

Some of the capabilities of SIESTA include:

• The use of the standard Kohn-Sham self consistent density functional method in the local density (LDA-LSD) or generalized gradient (GGA) approximations.

• The use of norm-conserving pseudopotentials in its fully non local form.

• The use of basis sets that are very general and flexible linear combinations of numerical atomic orbitals (LCAO) which allow for arbitrary angular momenta, multiple-zeta, polarized and off-site orbitals.

• The ability to project the electron wavefunctions and density onto a real-space grid in order to calculate the Hartree and exchange-correlation potentials and their matrix elements.

• Besides the standard Rayleigh-Ritz eigenstate method, it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the computer time and memory scale linearly with the number of atoms.

Areas of Application

SIESTA can be used to calculate the following:

• Total and partial energies.

• Atomic forces.

• Stress tensor.

• Electric dipole moment.

• Atomic, orbital and bond populations (Mulliken).

• Electron density.

• Geometry relaxation, fixed or variable cell.

• Constant-temperature molecular dynamics (Nose thermostat).

• Variable cell dynamics (Parrinello-Rahman).

• Spin polarized calculations (collinear or not).

• k-sampling of the Brillouin zone.

• Local and orbital-projected density of states.

• Band structure.

Implementation and Access

SIESTA can be accessed on Magellan by the command $CHEM/runsiesta as follows:

$CHEM/runsiesta < jobname.fdf > jobname.out

where jobname just corresponds to the name of the job you are running.

Before using the code, users must have signed an SIESTA Academic License for Individuals which can be downloaded from the website http://www.uam.es/departamentos/ciencias/fismateriac/siesta and mailed to the SIESTA support staff in Barcelona. For more information, please contact the Service Manager.

Machines

Available on Magellan.

Documentation

The SIESTA User Guide is available in pdf format in the directory $CHEM/doc/siesta-2.0/Docs. An on-line version of the manual is also available at:

There are also a number of example input files in the $CHEM/doc/siesta-2.0/Tests and $CHEM/doc/siesta-2.0/Examples directories.

Information on how to run SIESTA jobs may be found in the online man page, accessible by typing: man runsiesta .

Literature References

References on the general background and methods used are given on the SIESTA web site.

Specialist Support

N/A

Program Restrictions and Comments

There is a SIESTA users mailing list, established for the sharing of information among SIESTA users. To subscribe, please visit the SIESTA web site.