/usr/lib/python3/dist-packages/ase/io/cif.py:408: UserWarning: crystal system 'cubic' is not interpreted for space group Spacegroup(225, setting=1). This may result in wrong setting!
  warnings.warn(
INFO: Reading configuration file /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-143757/config.toml.
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-143757/Al.cif [Fri Oct  9 14:37:59 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 2048
INFO: directory   = /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-143757
INFO: Al4 Bravais lattice: CUB(a=4.0339); Spacegroup: F m -3 m (225)
INFO: Starting computations in file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-143757 [Fri Oct  9 14:37:58 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Fri Oct  9 14:38:00 2026]
INFO: Computing electronic density of states [Fri Oct  9 14:46:57 2026]
INFO: Computing electronic band structure 1d [Fri Oct  9 14:53:34 2026]
INFO: Al4: Ef=7.4892 eV. Gap=21.70 meV.
INFO: Computing electronic band structure 3d [Fri Oct  9 15:01:04 2026]
INFO: Al4: Ef=7.9112 eV. Gap=30.70 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/Al.cif-QuantumEspresso-toto-20261009-143757 [Fri Oct  9 15:05:43 2026]
INFO: Report available at file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-143757/README.html