SIESTA

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SIESTA is a density-functional theory code which allows to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids with the use of a basis set of strictly-localized atomic orbitals.

More informations can be found here.

Getting Started

Open the terminal and access your project directory in /work, where you have the required files, namely the input file and a pseudopotential file (.vps or .psf) for every atomic species included in the input file.

Run the code:

$ siesta < file.fdf > file.out

or to run in parallel:

$ mpirun -np <number> siesta < file.fdf > file.out

Example .fdf and pseudopotential files can be found in $SIESTA_DIR/siesta-4.1-b3/Examples and ready-to-run examples in $SIESTA_DIR/siesta-4.1-b3/Tests.