Description

Interface was developed to use CRYSTAL code (a computational tool for solid-state chemistry and physics) in evolutionary-based USPEX method for prediction of crystal structures. Use of CRYSTAL code in USPEX enables the use of Gaussian-type localized atomic basis sets and hybrid density functional (DFT) methods.

Interface is written for CRYSTAL17 and USPEX v. 9.4.4. Interface should be also applicable at least for CRYSTAL14. Interface contains MATLAB and bash scripts that need to be added to USPEX folders. Detailed instructions for installation and use are given in README file in Zenodo and GitHub

Practical examples and description can be found from Wiki page: https://wiki.aalto.fi/display/IMM/USPEX+guide. Please, read the paper (https://doi.org/10.1021/acs.jpcc.8b08238) to get more details on the performance of the interface for prediction of the magnetic structures of strongly correlated materials.
Date made available12 Nov 2019

Research Output

Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods

Kuklin, M. & Karttunen, A., 1 Nov 2018, In : Journal of Physical Chemistry C. 122, 43, p. 24949-24957

Research output: Contribution to journalArticleScientificpeer-review

Open Access
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    Cite this

    Kuklin, M. (Creator), Karttunen, A. (Contributor) (12 Nov 2019). USPEX 9.4.4/CRYSTAL17 interface10.5281/zenodo.3559474