GPAW

 

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE).

Documentation:

 

Usage

 

To see what versions of GPAW are available type

module avail GPAW

To see what other modules are needed, what commands are available and how to get additional help type

module help  GPAW

To use GPAW, include a command like this in your batch script to load the GPAW module:

module load GPAW

 

Be sure you also load any other modules needed, as listed by the module help GPAW command.