Wannier90

A tool for obtaining maximally-localised Wannier functions

Homepage Version(s): 3.0.0

Wannier90 requires an environment module

In order to use Wannier90, you must first load the appropriate environment module:

module load intel openmpi

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 simlar to Wannier90, including Quantum ESPRESSO, Abinit, VASP, Siesta, Wien2k, Fleur, OpenMX and GPAW; and there are several post-processing codes that are able to use the output of Wannier90 for further analysis and calculation.

Using Wannier90 on RCC Resources#

Note

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

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

Once inputted, the executables are:

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postw90.x
w90chk2chk.x
wannier90.x"