Re: [QE-users] k-points and path for Band structure calculation

Giovanni Pizzi 于2020年6月3日周三 下午5:06写道： > > Dear Chaman, > > 1. Yes. Actually, the band paths are just conventions, and try to pass > through all points and lines that have some symmetry. > So, the “suggested” band paths depend a lot on the lattice (and actually > also, in some cases, on the

Re: [QE-users] k-points and path for Band structure calculation

Dear Chaman, 1. Yes. Actually, the band paths are just conventions, and try to pass through all points and lines that have some symmetry. So, the “suggested” band paths depend a lot on the lattice (and actually also, in some cases, on the space group, if you want to cover all inequivalent

[QE-users] k-points and path for Band structure calculation

Hey everyone, I am trying to study the effect of pressure on the band structure of *'Si - simple hexagonal (Phase V)*', which is stable between 17 to 30 GPa (approx.) Here is a paper published in Nature ( https://www.nature.com/articles/s41586-020-2150-y), which has a figure with the band