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:
>>> 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
array([[ 5. , 0. , 0. ],
[ 0. , 5. , 0. ],
[ 0. , 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')
>>> h2.get_potential_energy()
-6.6237575005960494
>>> h2.get_forces()
array([[ 9.37566400e-14, 4.40256983e-14, -6.44750360e-01],
[ -9.98454736e-14, 4.37862132e-14, 6.44750360e-01]])
News¶
GPAW version 20.10.0 released (19 Oct 2020).
GPAW version 20.1.0 released (30 Jan 2020).
GPAW version 19.8.1 released (8 Aug 2019).
GPAW version 19.8.0 released (1 Aug 2019).
GPAW version 1.5.2 released (8 May 2019).
GPAW version 1.5.1 released (23 Jan 2019).
GPAW version 1.5.0 released (11 Jan 2019).
GPAW version 1.4.0 released (29 May 2018).
GPAW version 1.3.0 released (2 October 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 (October 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 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 (Okt 22 2007)
A GPAW Sprint will be held on November 16 in Lyngby (Okt 18 2007)
Work on atomic basis-sets begun (Sep 25 2007)
- Features and algorithms
- Installation
- Documentation
- Manual
- Doing a PAW calculation
- Parameters
- Finite-difference, plane-wave or LCAO mode
- Number of electronic bands
- Exchange-Correlation functional
- Brillouin-zone sampling
- Spinpolarized calculation
- Number of grid points
- Grid spacing
- Use of symmetry
- Wave function initialization
- Occupation numbers
- Compensation charges
- Charge
- Accuracy of the self-consistency cycle
- Maximum number of SCF-iterations
- Where to send text output
- Density mixing
- Fixed density calculation
- PAW datasets or pseudopotentials
- Atomic basis set
- Eigensolver
- Poisson solver
- Finite-difference stencils
- Using Hund’s rule for guessing initial magnetic moments
- External potential
- Output verbosity
- Communicator object
- Parallel calculations
- Total Energies
- Restarting a calculation
- Customizing behaviour through observers
- Command-line options
- Occupation number smearing
- Command-line tools
- Isotropic and anisotropic hyperfine coupling paramters
- Advanced topics
- LCAO Mode
- Parallel runs
- Convergence Issues
- Restart files
- The residual minimization method
- Orthogonalizing the wave functions
- External potential
- XC Functionals
- Exact exchange
- RPA correlation energy
- Advanced Poisson solvers
- Keldysh Green functions
- Time-dependent density-functional theory (TDDFT)
- Time-propagation TDDFT
- Time-propagation TDDFT with LCAO
- Linear response TDDFT
- Linear response TDDFT 2 - indexed version
- Linear dielectric response of an extended system: theory
- Induced density oscillations and electric near field from TDDFT
- Ehrenfest dynamics (TDDFT/MD) - Theory
- Ehrenfest dynamics (TDDFT/MD)
- Classical electrodynamics
- Bethe-Salpeter Equation - Theory
- Introduction
- The four point Bethe-Salpeter equation
- Transform using electron-hole pair basis
- Bethe-Salpeter equation as an effective two-particle Hamiltonian
- Explicit kpoint dependence
- Transform between electron-hole pair space and reciprocal space
- Dielectric function and its relation to spectra
- The implementation flowchart
- Tamm-Dancoff approximation
- Quasi-particle spectrum in the GW approximation: theory
- Localised electrostatic charges in non-uniform dielectric media: Theory
- Delta Self-Consistent Field
- Density Of States
- X-Ray Absorption Spectroscopy (XAS)
- Density Mixing
- Command line interface
- Note on electrostatic potential
- Eigenvalues of core states
- Grids
- Setup generation
- Literature
- Introduction to PAW
- Utilities
- Manual
- Tutorials
- Introductory tutorials
- Specialized tutorials
- Calculating band gap using the GLLB-sc functional
- Electronic Band Structure Unfolding for Supercell Calculations
- Spin-orbit coupling
- Dipole-layer corrections in GPAW
- DFT+U theory
- Point group symmetry representations
- Jellium
- Bare Coulomb potential for hydrogen
- Muon Site
- Calculating the formation energies of charged defects
- Tutorial: STM images - Al(111)
- Bader Analysis
- Getting the all-electron density
- Obtaining all-electron wave functions and electrostatic potential
- Constrained DFT (cDFT)
- NEB calculations parallelized over images
- PBE0 calculations for bulk silicon
- XAS theory
- Linear dielectric response of an extended system
- The Quantum Electrostatic Heterostructure (QEH) model
- Quasi-particle spectrum in the GW approximation: tutorial
- The Bethe-Salpeter equation and Excitons
- Calculating RPA correlation energies
- Correlation energies from TDDFT
- Correlation energies within the range-separated RPA
- Ensembles
- Continuum Solvent Model (CSM)
- Orbital-free Density Functional Theory (OFDFT)
- Berry phase calculations
- Interface to Wannier90
- Solvated Jellium Method (SJM)
- Exercises
- Introductory exercises
- Intermediate exercises
- Advanced exercises
- STM simulations
- Wannier Functions
- Density of states
- Band structure
- Vibrational modes of the H2O molecule
- Electron spin and magnetic structure
- Electron energy loss spectrum of silver
- G0W0 calculation of the band gap of silicon
- RPA calculation of the cohesive energy of Si
- DeltaCodesDFT - Comparing Solid State DFT Codes, Basis Sets and Potentials
- Plane wave mode and Stress tensor
- Calculation of optical spectra with TDDFT
- Frequently asked exercise questions
- Atomic PAW Setups
- Setup releases
- Periodic table
- Installation of PAW datasets
- Tests
- Advanced topics
- Setup generation
- XML specification for atomic PAW datasets
- Introduction
- What defines a dataset?
- Specification of the elements
- The header
- A comment
- The
atom
element - Exchange-correlation
- Generator
- Energies
- Valence states
- Radial grids
- Shape function for the compensation charge
- Radial functions
- Zero potential
- The Kresse-Joubert formulation
- Kinetic energy differences
- Meta-GGA
- Exact exchange integrals
- Optional elements
- End of the dataset
- How to use the datasets
- Plotting the radial functions
- References
- Release notes
- Git master branch
- Version 20.10.0
- Version 20.1.0
- Version 19.8.1
- Version 19.8.0
- Version 1.5.2
- 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
- Contact
- Frequently Asked Questions
- Development
- Developer installation
- Development topics
- Code Overview
- The GPAW logo
- Statistics
- Contributing to GPAW
- Summer schools
- CAMd Summer School 2018
- Summer school exercises in Jupyter notebooks
- The computer system
- Instructions
- Projects
- CAMd Summer School 2016
- CAMd Summer School 2014
- CAMd Summer school 2012
- CAMd Summer school 2010
- CAMd Summer school 2008
- MobaXTerm for Windows users
- CAMd Summer School 2018
- Workshops
- Bugs!