BerkeleyGW

Description

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 PARATEC, Quantum ESPRESSO, SIESTA,Octopus, or TBPW (aka EPM).

How to Access BerkeleyGW

NERSC uses modules to manage access to software. To use the default version of BerkeleyGW, type:

% module load berkeleygw

Using BerkeleyGW on Hopper

There are two ways of running BerkeleyGW on Hopper: submitting a batch job, or running interactively in an interactive batch session.

Sample Batch Script for BerkeleyGW on Hopper

There is a full example ready to submit at NERSC that can be accessed in the following way:

% module load berkeleygw/1.0.3

% cp -r $BGW_EXAMPLES/NERSC_silicon $SCRATCH/

% cd $SCRATCH/NERSC_silicon

% qsub test_bgw.pbs 

Documentation

The Main BerkeleyGW website and documenation information can be found here.

Compilation Instructions

Some advanced users may be interested in tweaking the BerkeleyGW build parameters and building BerkeleyGW themselves in their own directory. In order to aid in this process, and to provide a greater degree of transparency, the build instructions for the BerkeleyGW module are listed below. The following procedure was used to build BerkeleyGW on Hopper.

% cp config/hopper.nersc.gov.mk arch.mk

% cp flavor_cplx.mk flavor.mk (for complex version)

% make all

Availability