PyCDT compatibility with CASTEP

[Kang Lijing]

Dear developers,

I would like to ask if it is possible to use PyCDT with the DFT package CASTEP.

For example, after completing the DFT calculation manually using CASTEP, if I can generate the defect_data.json file based on the calculated results, then I may also be able to use PyCDT to do the post precessing. Is it right?

And if so, can you give me some advice on how to do this?

I appreciate any help you can provide.

best regards,

Lijing

[PyCDT forum]

Dear Lijing,

The core classes of pycdt are DFT code agnostic. The corrections code uses VASP LOCPOT format. If you can convert CASTEP potential file into VASP LOCPOT file, you can do the post-processing.