Hi, this is my fist time using Materials Project. I am not able to generate input file parameters for Phytochemicals for Quantum Espresso, can anyone please guide me.
Right ow the materials project website will give you the input files used to generate the data, which in most cases in VASP, but not for arbitrary code; so, you’ll have to use pymatgen, which is one of the python libraries powering MP.
Quantum Espresso is not as well developed in pymatgen, but it exists in the module
pymatgen.io.pwscf. Using this module you can do the following:
from pymatgen.io.pwscf import PWInput from pymatgen.core.structure import Structure my_phytochemical_structure = Structure( ... ) input = PWInput(my_phytochemical_structure) # See source for more settings input.write_file('qe.inp')
How you acquire the structure is a different story, but you provide more info I can try to help