A tool for obtaining maximally-localised Wannier functions


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. Many electronic structure codes have an interface to Wannier90, including Quantum ESPRESSOAbinitVASPSiestaWien2kFleurOpenMX and GPAW; and there are several post-processing codes that are able to use the output of Wannier90 for further analysis and calculation.

Use Wannier90 on the HPC

Wannier90 was compiled using intel-openmpi compiler. Before using it, please first load the module, and add the instalaltion dictory to your PATH environment variables.

module purge
module load intel-openmpi
export PATH=/gpfs/research/software/wannier90/wannier90-3.0.0:$PATH

The executables are