Skip to main content

GPAW: DFT and beyond within the projector-augmented wave method

Project description



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.



  • Python 3.6 or later
  • ASE (atomic simulation environment)
  • NumPy (base N-dimensional array package)
  • SciPy (library for scientific computing)
  • LibXC
  • BLAS

Optional (highly recommended):

  • MPI


Do this:

$ python3 -m pip install gpaw

and make sure you have ~/.local/bin in your $PATH.

For more details, please see:

Test your installation

You can do a test calculation with:

$ gpaw test


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


Geometry optimization of hydrogen molecule:

>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from import write
>>> from gpaw import GPAW, PW
>>> h2 = Atoms('H2',
...            positions=[[0, 0, 0],
...                       [0, 0, 0.7]])
>>> h2.calc = GPAW(xc='PBE',
...                mode=PW(300),
...                txt='h2.txt')
>>> opt = BFGS(h2, trajectory='h2.traj')
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)
>>> h2.get_potential_energy()  # ASE's units are eV and Å

Getting started

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

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for gpaw, version 21.6.0
Filename, size File type Python version Upload date Hashes
Filename, size gpaw-21.6.0.tar.gz (1.5 MB) File type Source Python version None Upload date Hashes View

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring DigiCert DigiCert EV certificate Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page