gpaw-tools is a collection of python scripts that use ASE and GPAW for performing Density Functional Theory (DFT) calculations. Its aim is to lower the entry barrier and to provide an easy-to-use command line and graphical user interfaces for GPAW. It is mostly written for new DFT users who are running codes on their own PCs or on small group clusters.
- A force-field quick optimization script
asapsolve.pyfor preliminary calculations using ASAP3/OpenKIM potentials.
ciftoase.pyscript for transform CIF files to ASE’s own Atoms object.
- To choose better cut off energy, lattice parameter and k points, there are 4 scripts called
- The main solver script
gpawsolver.pywhich can be run in PW (also with GW and EXX) or LCAO mode. It can do structure optimization, Equation of State and elastic tensor calculations, can use several different XCs (also hybird XCs), can do spin-polarized calculations, can calculate, draw and save tidily DOS and band structures, can calculate and save all-electron densities and can calculate optical properties (RPA and BSE) in a very simple and organized way.
- A simple Graphical User Interface (GUI) for
gpawsolve.py(and also you may say that GUI for GPAW) which is called
- gpaw-tools version 22.7.0 released (July 12, 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).
Please do not forget that, gpaw-tools is a UI/GUI software. For the main DFT calculations, it uses ASE and GPAW. It also uses Elastic python package for elastic tensor solutions and ASAP with KIM database for interatomic interaction calculations. Therefore, you must know what you use, and cite them properly. Here, the basic citation information of each packages are given. There are many other packages needed to be cited. With GPAW, you may needed to cite LibXC or cite for LCAO, TDDFT, lineer-response calculations. Please visit their pages for many other citation possibilities.
- 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) OTHER POSSIBLE CITATION
- 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). doi:10.1007/s11837-011-0102-6. OTHER POSSIBLE CITATION
- Elastic: P.T. Jochym, K. Parlinski and M. Sternik “TiC lattice dynamics from ab initio calculations”, European Physical Journal B; 10, 9 (1999).
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).
This project is licensed under the terms of the MIT license.