INFO: Reading configuration file /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-farhi-20261019-073232/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-farhi-20261019-073232/Ta4FeS8.cif [Mon Oct 19 07:32:33 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-farhi-20261019-073232
INFO: Fe2S16Ta8 Bravais lattice: HEX(a=6.66284, c=12.2875); Spacegroup: P 63/m m c (194)
INFO: Estimated ~16251 G-vectors at ecut=612.3 eV (V=3187.9 bohr^3). Max 162 MPI procs/pool for >= 100 G-vectors/proc.
INFO: Starting computations in file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-farhi-20261019-073232 [Mon Oct 19 07:32:33 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Mon Oct 19 07:32:34 2026]
INFO: Computing electronic density of states [Mon Oct 19 07:37:35 2026]
INFO: Computing electronic band structure 1d [Mon Oct 19 07:40:21 2026]
INFO: Fe2S16Ta8: Ef=11.0066 eV. Gap=2.20 meV.
INFO: Computing electronic band structure 3d [Mon Oct 19 07:50:20 2026]
INFO: Fe2S16Ta8: Ef=10.9877 eV. Gap=1.80 meV.
/usr/lib/python3/dist-packages/ase/dft/kpoints.py:405: UserWarning:

Please do not use (kpts, x, X) = bandpath(...).  Use path = bandpath(...) and then kpts = path.kpts and (x, X, labels) = path.get_linear_kpoint_axis().

INFO: Saving results into file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-farhi-20261019-073232 [Mon Oct 19 08:32:04 2026]
INFO: Report available at file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-farhi-20261019-073232/README.html