gpaw-tools – higher-level user interaction scripts for GPAW calculations and interatomic potential based structure optimization

Lişesivdin S. B., Sarikavak-Lisesivdin B.

Computational Materials Science, vol.204, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 204
  • Publication Date: 2022
  • Doi Number: 10.1016/j.commatsci.2022.111201
  • Journal Name: Computational Materials Science
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Applied Science & Technology Source, Communication Abstracts, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: DFT, DOS, Band structure, UI, GUI, Python, GPAW
  • Gazi University Affiliated: Yes

Abstract

GPAW is a density-functional theory (DFT) code based on the projector-augmented wave (PAW) method written mainly in Python. It has high integration with atomic simulation environment (ASE) software and high interoperability with the Python language. However, this high interoperability requires Python language knowledge and therefore limits the user numbers of GPAW worldwide. For an end-user, who is not interested in the Python language itself and interested in pure material science, gpaw-tools scripts are free cross-platform Python scripts that aim to be a user interface (UI) and a Tcl/Tk based graphical UI (GUI) software. With gpaw-tools, the end-user can calculate, view, and save density of states (DOS), band structure, charge densities, and optical properties of the investigated structure without the need for Python language knowledge. The gpaw-tools scripts are written in Python language and distributed with an MIT license.