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Welcome to gpaw-tools

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.

Download now View it on GitHub

gpaw-tools have:

  1. A force-field quick optimization script for preliminary calculations using ASAP3/OpenKIM potentials.
  2. script for transform CIF files to ASE’s own Atoms object.
  3. To choose better cut off energy, lattice parameter and k points, there are 3 scripts called, and
  4. The main solver script which 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.
  5. A simple Graphical User Interface (GUI) for (and also you may say that GUI for GPAW) which is called

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


Latest stable release: v21.12.0 download (tar.gz), download (zip)

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



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