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 (PAW) method and the atomic simulation environment (ASE). The wave functions can be described with:
Plane-waves (pw)
Real-space uniform grids, multigrid methods and the finite-difference approximation (fd)
Atom-centered basis-functions (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
News
October-2024 online developer meeting (Sep 19, 2024).
GPAW version 24.6.0 released (Jun 7, 2024).
Psi-k highlight of the month (Apr 1, 2024)
New publication: GPAW: An open Python package for electronic structure calculations (Mar 7, 2024)
GPAW version 24.1.0 released (Jan 4, 2024).
Warning
IMPORTANT: A bug was found in PW-mode \(\Gamma\)-point only calculations. Please check here if you have been afected by this.
GPAW version 23.9.1 released (Sep 15, 2023).
GPAW version 23.9.0 released (Sep 13, 2023).
GPAW version 23.6.1 released (Jul 5, 2023).
GPAW version 23.6.0 released (Jun 9, 2023).
GPAW version 22.8.0 released (Aug 18, 2022).
GPAW version 22.1.0 released (Jan 12, 2022).
GPAW version 21.6.0 released (Jun 24, 2021).
Slides from the “GPAW 2021 Users and developers meeting” are now available here (Jun 2, 2021).
Upcoming workshop: The GPAW 2021 Users and developers meeting will be held online on June 1–4, 2021. See also announcement on Psi-k (Mar 1, 2021).
GPAW version 21.1.0 released (Jan 18, 2021).
GPAW version 20.10.0 released (Oct 19, 2020).
GPAW version 20.1.0 released (Jan 30, 2020).
GPAW version 19.8.1 released (Aug 8, 2019).
GPAW version 19.8.0 released (Aug 1, 2019).
GPAW version 1.5.2 released (May 8, 2019).
GPAW version 1.5.1 released (Jan 23, 2019).
GPAW version 1.5.0 released (Jan 11, 2019).
GPAW version 1.4.0 released (May 29, 2018).
GPAW version 1.3.0 released (Oct 2, 2017).
Supported by NOMAD (Mar 1, 2017)
Code-sprints moved to first Tuesday of every month (Feb 17, 2017)
GPAW version 1.2 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 GPAW 2016: Users and developers meeting are now available (Sep 5, 2016)
GPAW version 1.1 released (Jun 22, 2016)
GPAW version 1.0 released (Mar 18, 2016)
Web-page now use the Read the Docs Sphinx Theme (Mar 18, 2016)
GPAW version 0.11 released (Jul 22, 2015)
GPAW version 0.10 released (Apr 8, 2014)
GPAW is part of the PRACE Unified European Application Benchmark Suite (Oct 17, 2013)
May 21-23, 2013: GPAW 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 Atomic PAW Setups bundle released (Oct 26, 2012)
GPAW version 0.9 released (March 7, 2012)
GPAW version 0.8 released (May 25, 2011)
GPAW is part of benchmark suite for CSC’s supercomputer procurement (Apr 19, 2011)
New features: Calculation of the linear dielectric response of an extended system (RPA and ALDA kernels) and calculation of RPA correlation energy (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)
GPAW version 0.7.2 released (Aug 13, 2010)
GPAW version 0.7 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)
GPAW version 0.6 released (Oct 9, 2009)
QuantumWise adds GPAW-support to Virtual NanoLab (Sep 8, 2009)
Join the new IRC channel
#gpaw
on FreeNode (Jul 15, 2009)GPAW version 0.5 released (Apr 1, 2009)
A new Atomic PAW Setups bundle released (Mar 27, 2009)
A second GPAW code sprint was successfully hosted at CAMD (Mar 20, 2009)
GPAW version 0.4 released (Nov 13, 2008)
The Tutorials and exercises 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)
GPAW version 0.3 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)
- Features and algorithms
- Installation
- Documentation
- Tutorials and exercises
- Atomic PAW Setups
- Release notes
- Git master branch
- Version 24.6.0
- Version 24.1.0
- Version 23.9.1
- Version 23.9.0
- Version 23.6.1
- Version 23.6.0
- Version 22.8.0
- Version 22.1.0
- Version 21.6.0
- Version 21.1.0
- Version 20.10.0
- Version 20.1.0
- Version 19.8.1
- Version 19.8.0
- Version 1.5.2
- Version 1.5.1
- Version 1.5.0
- Version 1.4.0
- Version 1.3.0
- Version 1.2.0
- Version 1.1.0
- Version 1.0.0
- Version 0.11.0
- Version 0.10.0
- Version 0.9.0
- Version 0.8.0
- Version 0.7.2
- Version 0.7
- Version 0.6
- Version 0.5
- Version 0.4
- Version 0.3
- Gallery
- Contact
- Frequently Asked Questions
- Development
- Summer schools
- Workshops
- Bugs!