Welcome to gpaw-tools

gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations. Our goal is to make DFT and MD calculations more accessible and easy to use for individuals and small groups, by providing a simple command-line interface and graphical user interface.

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The gpaw-tools package is built on top of the ASE, ASAP3, KIM-API, PHONOPY, and GPAW libraries, which are well-established and widely used in the scientific community. It allows users to simulate the properties of materials, optimize structures, investigate chemical reactions and processes, and perform calculations on systems with a large number of atoms. With gpaw-tools, researchers, students, and engineers in a wide range of fields, including materials science, chemistry, physics, and engineering, can easily conduct DFT and MD calculations and explore the electronic, optical, and phonon structure of material systems. We are constantly working to improve and expand the capabilities of gpaw-tools, and we welcome feedback and contributions from the community.

gpaw-tools have:

The main solver script gpawsolver.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 figure in an ordered 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 (and also you may say that GUI for GPAW) 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: v23.10.0 download (tar.gz), download (zip)

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

News

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. There are many new features in this version: Phonon calculations, energy consumption measurement, and more. Please refer to release notes. (July 4, 2023)
gpaw-tools version 23.2.0 released. It is a version with major changes and it 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 the installation and basic usage of ASE, GPAW, and gpaw-tools software at Gazi Univ. Dept. of Phys. (August 8, 2022).
gpaw-tools version 22.7.0 released (July 12, 2022).
A new poster presentation about gpaw-tools is 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. For the main DFT calculations, it uses 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).

There are many other packages that 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.