disorder is an open source software designed for generating irreducible site-occupancy configurations (i.e., symmetrically inequivalent disordered crystal structures), which can be used for disordered doping, including substitution doping and vacancy doping.
The disorder code works for arbitrary parent cells with any supercell expansion matrix, and for any number of atomic types with arbitrary stoichiometry. Most important, a linear scale of run time with the number of irreducible configurations is achieved, which is the best possible scaling for this type of problem.
Features
Build supercell form arbitrary input cell with any supercell expansion matrix.
Search space group operations of the supercell and identify its point group symbol.
Construct the equivalent atomic matrix of the atomic positions of the doping site.
Generate irreducible configurations for any number of atomic types with arbitrary stoichiometry.
Count the degeneracy (the number of equivalent configurations) of each irreducible configuration.
Output the the crystal structure file of each irreducible configuration.
disorder is licensed under the MIT License, See the LICENSE file for license rights and limitations.
Author & Contact
Ji-Chun Lian ([email protected]), Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, China
If you have any questions, suggestions, and problems regarding disorder, please feel free to contact me.
How to Cite ?
Please cite the following article when you use disorder：
[1] J.-C. Lian, H.-Y. Wu, W.-Q. Huang, W. Hu, and G.-F. Huang, Phys. Rev. B 102, 134209 (2020).
If you want to understand the algorithm implemented in disorder, you can read this reference carefully. After several updates, as an aside, the latest version of disorder possesses better time and space complexity than the original algorithm described in this reference, but the key concept is consistent.
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