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Wannier90

The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules. The package takes as input the mean-field results from various electronic structure codes such as the Kohn-Sham DFT eigenvalues and eigenvectors computed with Quantum ESPRESSO, PARATEC, PARSEC, Octopus, Abinit, Siesta etc.

NERSC provides modules for Wannier90.

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

nersc$ module avail wannier90

Example

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

Edison

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --time=01:00:00
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=2

module load wannier90
srun -n 24 wannier90.x >& test.log

Support

Tip

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