Re: [Wien] fold2Bloch Question - Missing data points

Hi Oleg, Thanks for the suggestion! Carefully reconsidering the path needed in the Brillouin zone resolved the issue. Best Regards, Tristan On 2019-03-27 7:43 PM, Oleg Rubel wrote: > Hello Tristan, > > I see your difficulty. The generation of the k-path for unfolding is a > bit tricky. For

Re: [Wien] fold2Bloch Question - Missing data points

Hello Tristan, I see your difficulty. The generation of the k-path for unfolding is a bit tricky. For instance, if you want to see [(0,0,0) -> (1/2, 0, 0)] section after unfolding, your *.klist file should include points [(-1/2, 0, 0) -> (1/2, 0, 0)] to generate *.vector file. It sounds

[Wien] fold2Bloch Question - Missing data points

Hi, I'm trying to use fold2Bloch to compare the band diagrams of graphite and 4x4x1 supercells of graphite (with an expanded c-axis). I've made the supercells 1_P1 with a hexagonal geometry (a=b, gamma=120 deg) by making each atom unique so that the Brillouin zone has the same shape as