2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Presenter: Lisesivdin, Sefer Bora - Gazi University

Author: Sarikavak-Lisesivdin, Beyza - Gazi University

Title: gpaw-tools: UI/GUI scripts for GPAW software

Abstract: GPAW is a density functional theory (DFT) code based on the Projector Augmented Wave (PAW) method written primarily in Python. It has high integration with ASE (Atomic Simulation Environment) software and Python language. However, this high level of integrity requires knowledge of the Python language and therefore limits the number of GPAW users worldwide. In this study, we are reporting a free cross-platform Python scripts called gpaw-tools for an end user who is not interested in the Python language itself and is interested in pure materials science. The aim of gpaw-tools scripts are to offer user interface (UI) and Tcl/Tk based graphics user interface (GUI) software. With gpaw-tools, the end user can calculate, view and save the elastic properties, state of density (DOS), partial DOS (PDOS), band structure, charge densities and optical properties (both RPA and BSE) of the studied structure without knowledge of Python language. The gpaw-tools scripts are free software and distributed with MIT license.



gpaw-tools: UI/GUI scripts for GPAW software