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

GPAW is a density-functional theory (DFT) Python_ code based on the
projector-augmented wave (:ref:`PAW <introduction_to_paw>`) method and the
atomic simulation environment (ASE_).  The wave functions can be described
with:

* Plane-waves (:ref:`pw <manual_mode>`)
* Real-space uniform grids, multigrid methods and the finite-difference approximation
  (:ref:`fd <manual_stencils>`)
* Atom-centered basis-functions (:ref:`lcao <lcao>`)

>>> # H2-molecule example:
>>> import numpy as np
>>> from ase import Atoms
>>> from gpaw import GPAW, PW
>>> h2 = Atoms('H2', [(0, 0, 0), (0, 0, 0.74)])
>>> h2.center(vacuum=2.5)
>>> h2.cell
Cell([5.0, 5.0, 5.74])
>>> h2.positions
array([[2.5 , 2.5 , 2.5 ],
       [2.5 , 2.5 , 3.24]])
>>> h2.calc = GPAW(xc='PBE',
...                mode=PW(300),
...                txt='h2.txt')
>>> energy = h2.get_potential_energy()
>>> print(f'Energy: {energy:.3f} eV')
Energy: -6.631 eV
>>> forces = h2.get_forces()
>>> forces.shape
(2, 3)
>>> print(f'Force: {forces[0, 2]:.3f} eV/Å')
Force: -0.639 eV/Å

.. image:: https://badge.fury.io/py/gpaw.svg
    :target: https://pypi.org/project/gpaw/

.. _Python: http://www.python.org
.. _ASE: https://wiki.fysik.dtu.dk/ase


.. _news:

News
====

* :ref:`GPAW version 22.8.0 <releasenotes>` released (Aug 18, 2022).

* :ref:`GPAW version 22.1.0 <releasenotes>` released (Jan 12, 2022).

* :ref:`GPAW version 21.6.0 <releasenotes>` released (Jun 24, 2021).

* Slides from the "GPAW 2021 Users and developers meeting" are
  now available `here
  <https://www.cecam.org/workshop-details/1039#document_tab>`__
  (Jun 2, 2021).

* Upcoming workshop:  The
  `GPAW 2021 Users and developers meeting
  <https://www.cecam.org/workshop-details/1039>`__
  will be held online on June 1--4, 2021.
  See also announcement on `Psi-k
  <https://psi-k.net/events/gpaw-2021-users-and-developers-meeting-june-1-4/>`__
  (Mar 1, 2021).

* :ref:`GPAW version 21.1.0 <releasenotes>` released (Jan 18, 2021).

* :ref:`GPAW version 20.10.0 <releasenotes>` released (Oct 19, 2020).

* :ref:`GPAW version 20.1.0 <releasenotes>` released (Jan 30, 2020).

* :ref:`GPAW version 19.8.1 <releasenotes>` released (Aug 8, 2019).

* :ref:`GPAW version 19.8.0 <releasenotes>` released (Aug 1, 2019).

* :ref:`GPAW version 1.5.2 <releasenotes>` released (May 8, 2019).

* :ref:`GPAW version 1.5.1 <releasenotes>` released (Jan 23, 2019).

* :ref:`GPAW version 1.5.0 <releasenotes>` released (Jan 11, 2019).

* :ref:`GPAW version 1.4.0 <releasenotes>` released (May 29, 2018).

* :ref:`GPAW version 1.3.0 <releasenotes>` released (Oct 2, 2017).

* Supported by NOMAD_ (Mar 1, 2017)

  .. image:: static/NOMAD_Logo_supported_by.png
     :width: 100 px
     :target: NOMAD_

* Code-sprints moved to first Tuesday of every month (Feb 17, 2017)

* :ref:`GPAW version 1.2 <releasenotes>` released (Feb 7, 2017)

* It has been decided to have monthly GPAW/ASE code-sprints at DTU in Lyngby.
  The sprints will be the first Wednesday of every month starting December 7,
  2016 (Nov 11, 2016)

* Slides from the talks at :ref:`workshop16` are now available (Sep 5, 2016)

* :ref:`GPAW version 1.1 <releasenotes>` released (Jun 22, 2016)

* :ref:`GPAW version 1.0 <releasenotes>` released (Mar 18, 2016)

* Web-page now use the `Read the Docs Sphinx Theme
  <https://github.com/snide/sphinx_rtd_theme>`_ (Mar 18, 2016)

* :ref:`GPAW version 0.11 <releasenotes>` released (Jul 22, 2015)

* :ref:`GPAW version 0.10 <releasenotes>` released (Apr 8, 2014)

* GPAW is part of the `PRACE Unified European Application Benchmark Suite`_
  (Oct 17, 2013)

* May 21-23, 2013: :ref:`GPAW workshop <workshop>` at the Technical
  University of Denmark (Feb 8, 2013)

* Prof. Häkkinen has received `18 million CPU hour grant`_ for GPAW based
  research project (Nov 20, 2012)

* A new :ref:`setups` bundle released (Oct 26, 2012)

* :ref:`GPAW version 0.9 <releasenotes>` released (March 7, 2012)

* :ref:`GPAW version 0.8 <releasenotes>` released (May 25, 2011)

* GPAW is part of benchmark suite for `CSC's supercomputer procurement`_
  (Apr 19, 2011)

* New features: Calculation of the linear :ref:`dielectric response
  <df_theory>` of an extended system (RPA and ALDA kernels) and
  calculation of :ref:`rpa` (Mar 18, 2011)

* Massively parallel GPAW calculations presented at `PyCon 2011`_.
  See William Scullin's talk here: `Python for High Performance
  Computing`_ (Mar 12, 2011)

* :ref:`GPAW version 0.7.2 <releasenotes>` released (Aug 13, 2010)

* :ref:`GPAW version 0.7 <releasenotes>` released (Apr 23, 2010)

* GPAW is `\Psi_k` `scientific highlight of the month`_ (Apr 3, 2010)

* A third GPAW code sprint was successfully hosted at CAMD (Oct 20, 2009)

* :ref:`GPAW version 0.6 <releasenotes>` released (Oct 9, 2009)

* `QuantumWise <http://www.quantumwise.com>`_ adds GPAW-support to
  `Virtual NanoLab`_ (Sep 8, 2009)

* Join the new IRC channel ``#gpaw`` on FreeNode (Jul 15, 2009)

* :ref:`GPAW version 0.5 <releasenotes>` released (Apr 1, 2009)

* A new :ref:`setups` bundle released (Mar 27, 2009)

* A second GPAW code sprint was successfully hosted at CAMD (Mar 20, 2009)

* :ref:`GPAW version 0.4 <releasenotes>` released (Nov 13, 2008)

* The :ref:`tutorialsexercises` are finally ready for use in the `CAMd summer
  school 2008`_ (Aug 15, 2008)

* This site is now powered by Sphinx_ (Jul 31, 2008)

* GPAW is now based on numpy_ instead of of Numeric (Jan 22, 2008)

* :ref:`GPAW version 0.3 <releasenotes>` released (Dec 19, 2007)

* CSC_ is organizing a `GPAW course`_: "Electronic structure
  calculations with GPAW" (Dec 11, 2007)

* The `code sprint 2007`_ was successfully finished (Nov 16, 2007)

* The source code is now in the hands of SVN and Trac (Oct 22, 2007)

* A GPAW Sprint will be held on November 16 in Lyngby (Oct 18, 2007)

* Work on atomic basis-sets begun (Sep 25, 2007)

.. _numpy: http://numpy.scipy.org/
.. _CSC: http://www.csc.fi
.. _GPAW course: http://www.csc.fi/english/csc/courses/archive/gpaw-2008-01
.. _Sphinx: http://www.sphinx-doc.org
.. _CAMd summer school 2008: http://www.camd.dtu.dk/English/Events/CAMD_Summer_School_2008/Programme.aspx
.. _code sprint 2007: http://www.dtu.dk/Nyheder/Nyt_fra_Institutterne.aspx?guid={38B92D63-FB09-4DFA-A074-504146A2D678}
.. _Virtual NanoLab: http://www.quantumwise.com/products/12-products/28-atk-se-200906#GPAW
.. _scientific highlight of the month: http://www.psi-k.org/newsletters/News_98/Highlight_98.pdf
.. _pycon 2011: http://us.pycon.org/2011/schedule/presentations/226/
.. _Python for High Performance Computing: http://pycon.blip.tv/file/4881240/
.. _CSC's supercomputer procurement: http://www.csc.fi/english/pages/hpc2011
.. _18 million CPU hour grant: http://www.prace-ri.eu/PRACE-5thRegular-Call
.. _PRACE Unified European Application Benchmark Suite: http://www.prace-ri.eu/ueabs
.. _NOMAD: http://repository.nomad-coe.eu/


.. toctree::

   algorithms
   install
   documentation/documentation
   tutorialsexercises/tutorialsexercises
   setups/setups
   releasenotes
   contact
   faq
   devel/devel
   summerschools/summerschools
   workshops/workshops
   bugs
