DIMS: A tool for setting up defects and impurities CASTEP calculations

Stavros Christopoulos, Konstantina Papadopoulou, Alexandros Konios, David Parfitt

    Research output: Contribution to journalArticlepeer-review

    3 Citations (Scopus)
    43 Downloads (Pure)


    In the present study, we introduce a new tool for calculating the properties of different crystallographic structures, either pure or with defects. The proposed software’s three different modes regarding the inputs it accepts, i.e., automatic, semi-automatic and manual, are explained. Vacancies, anti-sites, interstitials and dopants can be processed, in any number of combinations. In addition, research studies where the tool has been already applied are provided. Finally, we describe the advantages of the proposed tool regarding mass calculations, time management and human error, and we showcase, through the means of performance analysis, its weak and strong points using two case studies.
    Original languageEnglish
    Article number110976
    JournalComputational Materials Science
    Early online date5 Nov 2021
    Publication statusPublished - 1 Feb 2022

    Bibliographical note

    © 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

    Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.


    Funding Information:
    Konstantina Papadopoulou acknowledges support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation , a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research.


    • Bash
    • Castep
    • Crystallography
    • Defects
    • Hpc
    • Software
    • Tool
    • Computational Mathematics
    • Mechanics of Materials
    • General Computer Science
    • General Materials Science
    • General Physics and Astronomy
    • General Chemistry

    ASJC Scopus subject areas

    • Mechanics of Materials
    • Computational Mathematics
    • Physics and Astronomy(all)
    • Chemistry(all)
    • Materials Science(all)
    • Computer Science(all)


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