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Wannier90

Wannier90 is an open-source code for generating maximally-localized Wannier functions from DFT Bloch states and computing electronic properties such as band structures, Berry phases, and transport coefficients.

Loading the module

module load Wannier90/3.1.0-foss-2023b

To see all installed versions across clusters, check the software catalog or run module spider Wannier90.

Bundled with other codes

Wannier90 is also included in several Quantum ESPRESSO and VASP modules. Check whether the DFT module you already use provides wannier90.x before loading a separate Wannier90 module.

Expand to see all available modules on each cluster
Wannier90/3.1.0-foss-2023a Wannier90/3.1.0-intel-2022a Wannier90/3.1.0-intel-2023a
Wannier90/1.2-intel-2019b Wannier90/2.1.0-intel-2019b Wannier90/2.1.0-intel-2021a
Wannier90/3.1.0-foss-2021a Wannier90/3.1.0-intel-2021a Wannier90/3.1.0-intel-2022a
Wannier90/1.2-intel-2017b Wannier90/1.2-intel-2018a Wannier90/1.2-modified-Z2Pack-intel-2017b
Wannier90/2.0.1.1-foss-2018b Wannier90/2.0.1.1-intel-2018b Wannier90/2.1.0-foss-2018b
Wannier90/2.1.0-intel-2017b Wannier90/3.0.0-intel-2018b Wannier90/3.0.0-intel-2019b
Wannier90/3.1.0-foss-2021a Wannier90/3.1.0-intel-2017a Wannier90/3.1.0-intel-2019b
Wannier90/3.1.0-intel-2019b-mt Wannier90/3.1.0-intel-2022a

Batch job example

Wannier90 is typically run as a post-processing step on a single node:

wannier90.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=wannier90
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --mem=32G
#SBATCH --time=04:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load Wannier90/3.1.0-foss-2023b

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

wannier90.x seedname

For the parallel (MPI) version, if available:

srun wannier90.x seedname

See also