GPAW

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses plane-waves, atom-centered basis-functions or real-space uniform grids combined with multigrid methods.

Webpage: https://wiki.fysik.dtu.dk/gpaw

Requirements

• Python 3.8 or later
• ASE
• NumPy
• SciPy
• LibXC
• A C compiler
• A BLAS library

Optional (highly recommended for increased performance):

• A MPI library (required for parallel calculations)
• BLACS and ScaLAPACK libraries
• FFTW

See Release notes for version requirements.

Installation

Create a virtual environment, activate it, install:

$ python3 -m venv venv
$ source venv/bin/activare
$ python3 -m pip install gpaw

For more details, please see:

https://wiki.fysik.dtu.dk/gpaw/install.html

Test your installation

You can do a test calculation with:

$ gpaw test

Contact

• Mailing list: gpaw-users
• Chat: #gpaw on Matrix.
• Bug reports and development: gitlab-issues

Please send us bug-reports, patches, code, ideas and questions.

Example

Geometry optimization of hydrogen molecule:

>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.io import write
>>> from gpaw import GPAW, PW
>>> h2 = Atoms('H2',
...            positions=[[0, 0, 0],
...                       [0, 0, 0.7]])
>>> h2.center(vacuum=2.5)
>>> h2.calc = GPAW(xc='PBE',
...                mode=PW(300),
...                txt='h2.txt')
>>> opt = BFGS(h2, trajectory='h2.traj')
>>> opt.run(fmax=0.02)
BFGS:   0  09:08:09       -6.566505       2.2970
BFGS:   1  09:08:11       -6.629859       0.1871
BFGS:   2  09:08:12       -6.630410       0.0350
BFGS:   3  09:08:13       -6.630429       0.0003
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy()  # ASE's units are eV and Å
-6.6304292169392784

Getting started

Once you have familiarized yourself with ASE and NumPy, you should take a look at the GPAW exercises and tutorials.