Description

The version 2.1.0 of Wannier90 is available on Lise and Emmy. For the document, please access: http://www.wannier.org/

Prerequisites

Intel MPI: 2019 or newer.

Modules

The module wannier90/2.1.0 makes the following executables available for use: wannier90.x and postw90.x. Also, the library libwannier.a (inside $WANNIER90_ROOT) can be used to link against a desired code.

Note that wannier90/2.1.0 has been compiled with MPI support. As stated by the developers, the code is paralellised over k-points.

Example Jobscripts

#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
### Here, it is assumed that at least 96 k-points are present
#SBATCH --ntasks-per-node=96
#SBATCH --cpus-per-task=1
#SBATCH --time=06:00:00
#SBATCH --job-name=wannier
 
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

# On Emmy, employ impi/2021.6 instead 
module load impi/2021.7.1 wannier90/2.1.0

# Assuming the input file is wannier90.win
srun wannier90x wannier90