An error occurred when I ran the following code:
from pymatgen.io.vasp.sets import MPHSERelaxSet
from pymatgen.core import Structure
structure = Structure.from_file('SrMoO4.cif')
Relax = MPHSERelaxSet(structure=structure,user_potcar_functional = "PBE" )
Relax.write_input('relax1')
Does anyone know what went wrong?
Structure file:
SrMoO4.cif (2.0 KB)