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.
Availability and Supported Architectures at NERSC¶
Wannier90 is available at NERSC as a provided support level package. Wannier90 runs on CPUs and has MPI-level parallelism.
module avail command to see what versions are available, followed by
module load <version> to load the module.
nersc$ module avail wannier90 --------------------- /global/common/software/nersc/pm-2022.12.0/extra_modulefiles --------------------- wannier90/3.1.0 nersc$ module load wannier90
Application Information, Documentation, and Support¶
A user guide, tutorial, documentation are available at the support page. Instructions to report bugs or errors are also provided there. For help with issues specific to the NERSC module, please file a support ticket.
Using Wannier90 at NERSC¶
See the example jobs page for additional examples and information about jobs.
Only versions >= 3.0.0 have MPI enabled. Versions earlier than 3.0.0 should be run in serial with
srun -n 1 ....
Wannier90 executables compiled using MPI libraries can be run in parallel; however, when running in library mode one should link only to libraries compiled serially.
User Contributed Information¶
Please help us improve this page
Users are invited to contribute helpful information and corrections through our GitLab repository.