How can I use pymatgen to get the same high symmetry points in Matertials Project?

pymatgen
1

Hi,
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.

Example
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!

2

Hi,

There are different methods implemented: ‘setyawan_curtarolo’, ‘hinuma’,
‘latimer_munro’ for the Setyawan & Curtarolo, Hinuma et al., and
Latimer & Munro conventions, respectively.

You can find them all in

pymatgen.symmetry.kpath

The one used in the MP website is setyawan_curtarolo.

Hope this helps
FR

2 Likes
3

Hi, fraricci.
Thank you for your quick and thorough response!

Thanks to your advice I was able to get the expected output.

I leave the sample code for those who have the same questions I do.

struct = Structure.from_file(struct_file_path)
path = KPathSetyawanCurtarolo(struct)
print(path.kpath['path'])

Best regards,
TS