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
quickoptimization.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 3 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, can use several different 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 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
- Our paper about gpaw-tools is published in Computational Material Science. Download without any registration or fees before March 5th 2022.
- 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).
This project is licensed under the terms of the MIT license.