Create VASP inputs for an MP structure

create_vaspinputs.py

"""
This example prints out VASP inputs for an MP structure.

To run this example, you should:

* have pymatgen (www.pymatgen.org) installed
* obtain a Materials Project API key (https://www.materialsproject.org/open)
* paste that API key in the MAPI_KEY variable below, e.g. MAPI_KEY = "foobar1234"

as well as:

* change MP_ID to a Materials Project id

For citation, see https://www.materialsproject.org/citing
"""

from pymatgen import MPRester
from pymatgen.io.vaspio_set import MPVaspInputSet

if __name__ == "__main__":
    MAPI_KEY = None  # You must change this to your Materials API key! (or set MAPI_KEY env variable)
    MP_ID = "mp-24972"  # change this to the mp-id of your compound of interest

    mpr = MPRester(MAPI_KEY)  # object for connecting to MP Rest interface
    user_incar_settings = {}  # provide user incar settings, e.g. {"EDIFF": 0.00001}
    hubbard_off = False  # set True if you never want to use +U
    vis = MPVaspInputSet(user_incar_settings=user_incar_settings, hubbard_off=hubbard_off)  # chooses default INCAR, kpoints, etc

    structure = mpr.get_structure_by_material_id(MP_ID)

    print vis.get_incar(structure)
    print vis.get_poscar(structure)
    print vis.get_kpoints(structure)
    # print vis.get_potcar(structure) # requires VASP_PSP_DIR env variable set