The attached package of python/bash scripts generate prototypes from given CIF files and create ready to submit VASP calculations. Scripts can do the following: - All kinds of atom substitutions for prototyping - Analyze all structures and choose unique structures only - Carry out charge balance upon prototyping - Create VASP inputs with +U, if necessary, and also allows customized U assignments to different charge states - Similar to U, magnetic moments can also be customized depending on the ion |
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