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
graphit
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
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