[ase-users] band structure calculations

[John Kitchin]

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