The National Institute for Computational Sciences

Software

Siesta

Category: APPLICATIONS > MATERIAL SCIENCE (CHEMISTRY/MATERIALS) / MD

Description

A first-principles materials simulation code using DFT.

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular 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.

Use

Siesta and Transiesta executables are available via a module. Available versions are available via the module avail command. Which commands can be used to verify that the executables are within your path. Parallel execution of these executables is accomplished within batch scripts via the MPI launcher command, mpiexec.

module avail siesta
module load siesta/4.0

which siesta
which transiesta
module load siesta/4.0
mpiexec -n <# MPI Ranks> [siesta|transiesta] 

Support

This package has the following support level : Supported

Available Versions

Version Available Builds
Other
4.0
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