Wannier90¶

Wannier90 is an open-source code (released under GPLv2) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy.

Usage¶

Wannier90 module¶

Wannier90 has to be loaded using Lmod prior to running it.

$ module load Wannier90

You can also list all available versions using Lmod's spider command:

$ module spider Wannier90

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  Wannier90:
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    Description:
      A tool for obtaining maximally-localised Wannier functions

     Versions:
        Wannier90/1.2-intel-2019b
        Wannier90/2.1.0-intel-2019b
        Wannier90/3.1.0-foss-2021a

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  For detailed information about a specific "Wannier90" package (including how to load the modules) use the module's full name.
  Note that names that have a trailing (E) are extensions provided by other modules.
  For example:

     $ module spider Wannier90/3.1.0-foss-2021a
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Software version¶

Here you can check the available versions for Wannier90 in the different clusters

Atlas FDRAtlas EDRHyperion

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-mt
Wannier90/3.1.0-intel-2019b
Wannier90/3.1.0-intel-2022a

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

Wannier90/3.1.0-intel-2022a
Wannier90/3.1.0-intel-2023a

How to run Quantum Wannier90¶

Submission scripts should contain the following lines to run Wannier90:

Batch script for a parallel execution of Wannier90

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=Wannier90_JOB
#SBATCH --mem=200gb
#SBATCH --cpus-per-task=8
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err

module load Wannier90/3.1.0-foss-2021a

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

mpirun -np $SLURM_JOB_NUM_NODES wannier90.x