Bandstructures with --TSdir option fails if structure contains a smaller unit cell

[tfrederiksen]

I found that the Bandstructures script fails to compute the electronic bands if the system is actually a repetition of some smaller unit cell. For instance,

cd inelastica/TestCalculations/C-chains/A1/ELEC
Bandstructures --TSdir=. test
Bandstructures --TSdir=. -k test/symmetry-path test

fails in the last command with the following error:

ev[ispin], evec[ispin] = SLA.eigh(self.h0_k[ispin], self.s0_k)
ValueError: could not broadcast input array from shape (45) into shape (9)

because the system has been identified as a 5x1x1 repetition

Symmetry: Lattice structure
1 atoms in the basis
a1 = (1.300000,0.000000,0.000000), N1=5
a2 = (0.000000,6.500000,0.000000), N2=1
a3 = (0.000000,0.000000,6.500000), N3=1

Perhaps it would be useful if one in this situation could choose to do one of two things

• ask for the bands corresponding to the smaller unit cell, or
• compute the folded band structure for the repeated cell.