using VASP without a license

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  • pymatgen

    Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

  • Not aware of anything that would let you run a bootleg/free version of VASP. I might recommend you read this book by J.G. Lee (look for the 2nd edition). You may or may not be able to find a PDF of the text somewhere on the web. The book has several walk-throughs for some simple VASP calculations and details on the input files (POSCAR, INCAR, etc.). This might be a good way to start. Running a VASP calculation is easy enough, it is important to understand the limitations of DFT and what you can/cannot simulate. I would also strongly recommend familiarizing yourself with pymatgen. It is a python package with lots of useful tools from working with materials in a digital format and has many integrations with VASP (and other computational material science tools)

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