Welcome to gpaw-tools

gpaw-tools is a powerful and user-friendly tool for running Density Functional Theory (DFT) and molecular dynamics (MD) simulations. It provides both a simple command-line interface and a graphical user interface (GUI), with the goal of making DFT/MD calculations more accessible to individuals and small research groups. It leverages well-established libraries – ASE, ASAP3, KIM-API, Phonopy, and GPAW – as its computational backends. This integration allows users to simulate material properties, optimize structures, investigate chemical reactions, and perform calculations on systems with many atoms. Researchers and students in fields like materials science, chemistry, and physics can explore electronic, optical, and phonon properties of materials without needing extensive programming expertise. The tool can also produce useful visual outputs, such as potential energy surfaces, electronic band structures, and density of states plots, as shown in the examples below

Key features of gpaw-tools include a primary solver script for DFT calculations, a quick force-field optimization module for pre-relaxation, several utility scripts for convergence testing, and a simple GUI for easier use. In practice, this means you can perform common tasks like geometry optimization, equation-of-state calculations, elastic constant calculations, spin-polarized density of states and band structure analysis, phonon spectrum computations, and even basic optical property calculations (RPA/BSE) with relative ease. The graphical interface further lowers the barrier for new users by allowing basic DFT calculations to be set up and run without manual scripting. gpaw-tools is an open-source project (MIT licensed) under active development. It is continually improved with new features and enhancements, and feedback from the community is welcome. Whether you prefer using the command-line or a GUI, gpaw-tools offers a convenient higher-level interface to powerful simulation engines, aiming to streamline computational workflows for material science research.

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gpaw-tools have:

The main solver script gpawsolve.py can run in PW or LCAO mode. It can perform structure optimization, equation of state, and elastic tensor calculations, and use several different XCs (as well as hybrid XCs) for spin-polarized DOS and band structure calculations, electron densities, phonon calculations, and optical properties (RPA and BSE). In addition to calculations, it can draw DOS and band structures, save all data, and present the data in an orderly way.
A force-field quick optimization script, asapsolve.py, for MD calculations using ASAP3 and OpenKIM potentials.
To choose better cut-off energy, lattice parameter, and k-points, there are 4 scripts called optimize_cutoff.py, optimize_kpoints.py,optimize_kptsdensity.py, and optimize_latticeparam.py.
A simple Graphical User Interface (GUI) for gpawsolve.py is called gg.py.

More information about gpaw-tools idea, installation, usage, and release notes can be found at related pages.

Download

Latest stable release: v25.4.0 download (tar.gz), download (zip)

Latest development release: download (tar.gz), download (zip)

News

gpaw-tools version 25.4.0 released. This version has a rewritten elastic calculation part. Now it can calculate elastic calculations of bulk and 2D structures successfully.
gpaw-tools version 25.2.1 released. This version is working fine with GPAW 25.1.0. For nearly a year, optical calculations have not been done due to code changes in GPAW. Now, with this release, optical calculations are working as as possible they can. There is no v25.2.0. Version v25.2.1 is a minor correction over it.
As our lab has had an institutional website for the last year, we will close lrgresearch.org and GitHub relations shortly. Therefore, we have moved gpaw-tools and several other repositories of Prof. Lisesivdin to sblisesivdin.github.io. As a result, the legal address of gpaw-tools is now https://sblisesivdin.github.io/gpaw-tools. We apologize for any inconvenience this may have caused (January 22, 2025).
gpaw-tools version 24.6.1 released. This is a quick-fix release. Because SPGlib dropped the ASE type Atoms object after version 2.2.0, gpawsolve.py started to give an error. ASE will maintain the get_spacegroup() function call from now on. With this change, gpawsolve.py no longer requires the spglib package.
gpaw-tools version 24.6.0 released. This version only works with newer versions of > ASE 3.23.0 and GPAW 24.6.0 (June 5, 2024).
gpaw-tools version 23.10.0 released (October 13, 2023).
gpaw-tools version 23.7.0 released. It is a version with major changes, and you need to add a new keyword Ground_calc to your old input files. Please use the input files in the example folder to create new input files. This version has many new features: Phonon calculations, energy consumption measurement, etc. Please refer to release notes. (July 4, 2023)
gpaw-tools version 23.2.0 released. It is a version with major changes that is incompatible with the previous versions. Please use the input files in the example folder to create new input files (February 1, 2023).
A new oral presentation about gpaw-tools is presented at MSNG2022 (September 22, 2022).
We had a small department-wide hands-on activity about installing and using ASE, GPAW, and gpaw-tools software at Gazi University’s Department of Physics (August 8, 2022).
gpaw-tools version 22.7.0 released (July 12, 2022).
A new poster presentation about gpaw-tools will be presented at the 2022 Workshop on Recent Developments in Electronic Structure (June 2, 2022).
gpaw-tools version 22.5.0 released (May 8, 2022).
gpaw-tools version 22.4.0 released (Apr 7, 2022).
gpaw-tools version 22.3.0 released (Mar 4, 2022).
Our paper about gpaw-tools is published in Computational Material Science.
gpaw-tools version 21.12.0 released (Dec 2, 2021).
gpaw-tools version 21.11.0 released (Nov 2, 2021).
gpaw-tools version 21.10.1 released (Oct 1, 2021).
gpaw-tools version 21.10.0 released (Oct 1, 2021).
gpaw-tools version 21.9.0 released (Sep 14, 2021).

Citing

Please do not forget that gpaw-tools is UI/GUI software. The main DFT calculations use ASE and GPAW. It also uses the Elastic python package for elastic tensor solutions and ASAP with the KIM database for interatomic interaction calculations and Phonopy for phonon calculations. Therefore, you must know what you use and cite them properly. Here, the basic citation information of each package is given.

ASE

Ask Hjorth Larsen et al. “The Atomic Simulation Environment—A Python library for working with atoms” J. Phys.: Condens. Matter Vol. 29 273002, 2017.
GPAW
J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen “Real-space grid implementation of the projector augmented wave method” Phys. Rev. B 71, 035109 (2005) and J. Enkovaara, C. Rostgaard, J. J. Mortensen et al. “Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method” J. Phys.: Condens. Matter 22, 253202 (2010).
KIM
E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller, and C. A. Becker “The Potential of Atomistic Simulations and the Knowledgebase of Interatomic Models” JOM, 63, 17 (2011).
Elastic
P.T. Jochym, K. Parlinski and M. Sternik “TiC lattice dynamics from ab initio calculations”, European Physical Journal B; 10, 9 (1999).
Phonopy
A. Togo “First-principles Phonon Calculations with Phonopy and Phono3py”, Journal of the Physical Society of Japan, 92(1), 012001 (2023).

And for gpaw-tools usage, please use the following citation:

S.B. Lisesivdin, B. Sarikavak-Lisesivdin “gpaw-tools – higher-level user interaction scripts for GPAW calculations and interatomic potential based structure optimization” Comput. Mater. Sci. 204, 111201 (2022).

Many other packages need to be cited. With GPAW, you may need to cite LibXC or cite for LCAO, TDDFT, and linear-response calculations. Please visit their pages for many other citation possibilities. For more you can visit https://wiki.fysik.dtu.dk/ase/faq.html#how-should-i-cite-ase, https://wiki.fysik.dtu.dk/gpaw/faq.html#citation-how-should-i-cite-gpaw, and https://openkim.org/how-to-cite/.

Licensing

This project is licensed under the terms of the MIT license.