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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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