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SIESTA

Overview

Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) is a linear scaling density functional method for performing electronic structure calculations and ab initio molecular dynamics simulations on molecules and solids. The latest version, SIESTA 1.3, is available on Newton.

Restrictions on Use

The Siesta program has been devised for its general use in research within the academic community. You must a valid licence to use this software. The process for obtaining a license is described on the SIESTA web site (click on 'distribution'). Once you have obtained a license, please inform the CSAR helpdesk to be given permissions to access the software.

Set Up Procedure

In order to access SIESTA you should load the SIESTA module by typing:

module load siesta

Running the Code

SIESTA is an MPI application and the executable is called siesta. To launch a 64 processor application you would add the following command line to your batch script:

mpirun -np 64 `which siesta`

Further Information

Further information on the methods available in SIESTA can be found on the SIESTA web site.

Page maintained by This page last updated: Thursday, 16-Feb-2006 18:05:25 GMT