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Bringing simplicity and order to GPAW calculations.

View the Project on GitHub lrgresearch/gpaw-tools

Welcome to gpaw-tools

Introduction

gpaw-tools is a bunch of higher-level user interaction python scripts for easy performing of GPAW calculations. It is mostly written for new DFT users who are running codes in their own PCs or on small group clusters.

gpaw-tools have:

  1. A force-field quick optimization script quickoptimization.py for preliminary calculations using ASAP3/OpenKIM potentials.
  2. ciftoase.py 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 optimize_cutoff.py, optimize_latticeparam.py and optimize_kpoints.py.
  4. The main solver script gpawsolver.py which can be run in PW, PW-GW, EXX or LCAO mode. It can do strain minimization, 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 gpawsolve.py (and also you may say that GUI for GPAW) which 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: v21.10.1 download (tar.gz), download (zip)

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

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Licensing

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