I am currently looking to get a band structure using Quantum Espresso.
So I want to set up by myself the same kpoints as the band diagram in the “Electronic Srtucture” of the Materials Project.
However, when I try to get the kpath using “KPathLatimerMunro” in pymatgen, it does not match.
mp-5229: SrTiO3 (Cubic, Pm-3m, 221) (materialsproject.org)
[Γ → X → M → Γ → R → X|M → R] in “Electronic Structure”
struct = Structure.from_file(struct_file_path) path = KPathLatimerMunro(struct) print(path.kpath['path']) -> [['d', 'g', 'Γ', 'd', 'a', 'g'], ['a', 'Γ']]
How can I use pymatgen to get the same high symmetry points as the band structure in Matertials Project?
Sorry for the rudimentary question, but please help me.
Thank you for your time!