SIESTA¶

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is a DFT code using numerical atomic orbitals as basis sets, enabling efficient O(N) calculations for large systems.

Loading the module¶

module load SIESTA/5.4.2-intel-2024a

Loading the module also provides transiesta, tbtrans, denchar, and other post-processing utilities.

To see all installed versions across clusters, check the software catalog or run module spider SIESTA.

Expand to see all available modules on each cluster

HyperionAtlas EDRAtlas FDR


`Siesta/4.1.5-intel-2022a`	`Siesta/4.1-264-intel-2022a`	`Siesta/4.1-b3-foss-2023a`
`Siesta/5.0.1-foss-2023a`	`Siesta/5.2.0-foss-2023a`	`Siesta/5.4.0-foss-2023a`
`Siesta/5.4.1-foss-2024a`	`Siesta/5.4.2-foss-2023a`	`Siesta/tddft-foss-2023a-new-integrator`
`Siesta/tddft-foss-2023a-new-integrator-202511`


`Siesta/5.0.1-foss-2023a`	`Siesta/5.2.2-foss-2023a`	`Siesta/tddft-foss-2023a-new-integrator-202511`


`Siesta/4.1.5-intel-2020a`	`Siesta/4.1.5-intel-2022a`

Batch job example¶

siesta.slurm

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=siesta
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=1
#SBATCH --mem=100G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load SIESTA/5.4.2-intel-2024a

srun siesta < input.fdf > output.out

SIESTA¶

Loading the module¶

Batch job example¶

See also¶