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 BerkeleyGW.
module avail command to see what versions are available:
nersc$ module avail berkeleygw
See the example jobs page for additional examples and information about jobs.
#!/bin/bash #SBATCH --qos=regular #SBATCH --time=01:00:00 #SBATCH --nodes=2 #SBATCH --ntasks-per-node=32 #SBATCH --cpus-per-task=2 #SBATCH --constraint=haswell module load berkeleygw srun epsilon.cplx.x
If after consulting with the above you believe there is an issue with the NERSC module, please file a support ticket.