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    New developments in the GDIS simulation package: Integration of VASP and USPEX

    92205.pdf (2.667Mb)
    92205_supplementary.pdf (2.224Mb)
    Access Status
    Open access
    Authors
    Okadome Valencia, H.
    Wang, B.
    Frapper, G.
    Rohl, Andrew Lloyd
    Date
    2021
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Okadome Valencia, H. and Wang, B. and Frapper, G. and Rohl, A.L. 2021. New developments in the GDIS simulation package: Integration of VASP and USPEX. Journal of Computational Chemistry. 42 (22): pp. 1602-1626.
    Source Title
    Journal of Computational Chemistry
    DOI
    10.1002/jcc.26697
    ISSN
    0192-8651
    Faculty
    Faculty of Science and Engineering
    School
    School of Elec Eng, Comp and Math Sci (EECMS)
    Remarks

    This is the peer reviewed version of the following article: Okadome Valencia, H., Wang, B., Frapper, G., Rohl, A. L., J Comput Chem 2021, 42( 22), 1602, which has been published in final form at https://doi.org/10.1002/jcc.26697. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.

    URI
    http://hdl.handle.net/20.500.11937/92381
    Collection
    • Curtin Research Publications
    Abstract

    A popular first principles simulation code, the Vienna Ab initio Simulation Package (VASP), and a crystal structure prediction (CSP) package, the Universal Structure Predictor: Evolutionary Xtallography (USPEX) have been integrated into the GDIS visualization software. The aim of this integration is to provide users with a unique and simple interface through which most of the steps of a typical crystal optimization or prediction work. This involved, for the latter, not only setting up a CSP calculation with complete support for the latest version of USPEX, but also displaying the many structure results by linking each structure geometry and its energy via interactive graphics. For the optimization part, any structure displayed by GDIS can now be the starting point for VASP calculations, with support for its most commonly used parameters. Atomic and electronic structures can be displayed as well as dynamic properties such as total energy, force, volume, and pressure for each ionic step. It is not only possible to start calculations from the GDIS visualization software, using an in-place task manager, but a running calculation can also be followed, allowing a greater control of the simulation process. The GDIS software is available under the GNU public license in its second version.

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