Wannier90

Wannier90 is a computer package, written in Fortran90, for obtaining maximally-localised Wannier functions, using them to calculate bandstructures, Fermi surfaces, dielectric properties, sparse Hamiltonians and many things besides.

Use the module avail command to see what versions are available:

nersc$ module avail wannier90

Examples

See the example jobs page for additional examples and information about jobs.

Warning

Only the version>=3.0.0 modules have MPI enabled. Versions earlier than 3.0.0 should be run in serial with srun -n 1 ....

Cori Haswell
#!/bin/bash
#SBATCH --constraint=haswell
#SBATCH --qos=regular
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=2

module load wannier90/3.0.0
srun --cpu-bind=cores wannier90.x

Cori KNL

#!/bin/bash
#SBATCH --constraint=knl
#SBATCH --qos=regular
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=68
#SBATCH --cpus-per-task=2

module load wannier90/3.0.0
srun --cpu-bind=cores wannier90.x

Support

A user guide, tutorial, documentation are available at the support page. Instructions to report bugs or errors are also provided there.

Tip

If after consulting with the above you believe there is an issue with the NERSC module, please file a support ticket.