BerkeleyGW

Introduction

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, PARSEC, Octopus, or TBPW (aka EPM). To know more information, click here.

Available Version: 1.2.0

Built on: GNU Programming Enviornment-6.0.4

To load the module

module load berkeleygw/1.2.0/gcc-4.9.3

To check Environmental paths

module show berkeleygw/1.2.0/gcc-4.9.3

Built on: GNU Programming Enviornment-6.0.4

To load the module

module load berkeleygw/1.2.0/gcc-7.1.0

To check Environmental paths

module show berkeleygw/1.2.0/gcc-7.1.0

Executable Binary : 

            epsilon.cplx.x

Note : Mention OMP_NUM_THREADS to 1 (or more if needed) – do not leave as default in the job script.

Report Problems to:

If you encounter any problem in using this software please contact System Administrators in #103
(SERC)