SIESTA v3.1

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initiomolecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized 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.

Accessing the software

To load the module:

$ module load apps/siesta/v3.1

An example command to include in your job script:

mpiexec siesta < siesta.in

SIESTA has been built for parallel execution so it is essential that the mpiexec command is used even for single core jobs.

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

At present there are no previous versions of this application on the BlueBEAR service.

Known Problems & Limitations

None.

Other Information

The Support Level for this application is An.

Visit the SIESTA website for more information regarding this application.


Last modified: 8 December 2017