[ase-users] band structure calculations

[Carsten Rostgaard]

Translate all kpoints by 1e-5 (no less) in some direction!

John Kitchin wrote:
> Is there a way to avoid the time-inversion symmetry reduction in
> Dacapo for band structure calculations? Or alternatively, to
> reconstruct
> the kpt list afterwards?
>
> I have constructed a 30 point list from [0,0,0] to [0.5, 0.5, 0.0] to
> [0.0, 0.5, 0.5] back to [0,0,0], but this was reduced to 21 kpoints in
> the IBZ by time-inversion. This reduction is messing up my band
> structure plot.
>
> j
>
> -----------------------------------
> John Kitchin
> Assistant Professor
> NETL-IAES Resident Institute Fellow
> Doherty Hall A207F
> Department of Chemical Engineering
> Carnegie Mellon University
> Pittsburgh, PA 15213
> 412-268-7803
> http://kitchingroup.cheme.cmu.edu
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