Prototypes from CIF
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