The GPAW calculator is not installed by default in ATK 11.8.1 as distributing GPAW in this manner is not allowed under its GPL license. You can, however, fetch GPAW and its associated dependencies on your own and install it separately. This process, however, has been automated for your convenience in an executable script.

The GPAW install script install_gpaw can be found in the atkpython binary directory where ATK 11.8.1 has been installed. Navigate to this directory and execute the following command:

sudo -E ./install_gpaw

This command will unpack GPAW 0.6.5147 and install it into ATK such that it becomes available to ATK and VNL as a standard Python module. The use of GPAW depends on ASE, the Atomistic Simulation Environment. ASE comes pre-installed in ATK.

In order to run GPAW, the Atomic PAW setups are needed. These setups are installed by the GPAW install script into the share directory where ATK has been installed and is automatically referenced when atkpython is run. The install script installs version 0.5.3574 of these setups. More information about the setups is available from the GPAW website here.

Once GPAW has been installed, it can be accessed and used as a standard Python module within atkpython. This enables the execution of a GPAW Python script gpaw_script.py by executing:

atkpython gpaw_script.py

Alternatively, GPAW can be used in interactive mode by executing atkpython to bring up an interactive prompt and e.g. writing:

>>> from gpaw import *

Tutorials, documentation and any further assistance in running GPAW can be obtained on the GPAW website.