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Reference: Y. Zhang, Z. Li, Z.-K. Han, R. Ouyang, Global optimization of cation ordering in perovskites by recommendation-based basin-hopping, under review (2024).
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Modifications to the traditional BH:
a) A recommender system based on an on-the-fly machine learning force field (MLFF) as implemented in VASP is used to guide the Monte Carlo move.
b) A scheme that combines DFT and on-the-fly MLFF is used to ensure fast and accurate minimization toward local minima. -
Three examples of using the RBH for cation ordering optimization are provided in the folders BSCFbulk, BSCFsurface, and CSCFsurface.
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Running the RBH
1 Setting your parameters in the program RBH.f90, and compile it: ifort RBH.f90 -o RBH
2 Places the files INCAR_0, INCAR_1, INCAR_2, INCAR_3, POSCAR, KPOINTS, POTCAR, and the code RBH in the same working directory
3 Put the command ./RBH in your job submission script and submit your job.