INFO: Reading configuration file /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-120654/config.toml.
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-120654/Ta4FeS8.cif [Thu Oct  8 12:06:55 2026]
INFO: supercell   = [1 1 1]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 1664
INFO: directory   = /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-120654
INFO: Fe2S16Ta8 Bravais lattice: HEX(a=6.66284, c=12.2875); Spacegroup: P 63/m m c (194)
INFO: Starting computations in file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-120654 [Thu Oct  8 12:06:55 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Thu Oct  8 12:06:56 2026]
INFO: Computing electronic density of states [Thu Oct  8 12:37:19 2026]
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 2395, in compute_electronic_band_structure
    generated = save_band_structure_1d(settings, res, bs)
  File "/usr/bin/material-modelling", line 740, in save_band_structure_1d
    vlines.append(zz[0])
                  ~~^^^
IndexError: index 0 is out of bounds for axis 0 with size 0
INFO: Computing electronic band structure 1d [Thu Oct  8 12:52:33 2026]
INFO: Fe2S16Ta8: Ef=11.0068 eV. Gap=2.20 meV.
WARNING: Failed computing the 1d electronic band structure along BZ path. Ignoring.
INFO: Saving results into file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-120654 [Thu Oct  8 13:59:21 2026]
INFO: Report available at file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-120654/README.html