/var/lib/material-modelling/.config/matplotlib is not a writable directory Matplotlib created a temporary cache directory at /tmp/matplotlib-w9vkg_7j because there was an issue with the default path (/var/lib/material-modelling/.config/matplotlib); it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. /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-20261007-142205/config.toml. INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261007-142205/Al.cif [Wed Oct 7 14:22:09 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-20261007-142205 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-20261007-142205 [Wed Oct 7 14:22:09 2026] INFO: Using calculator ESPRESSO. INFO: Using kpoint [11 11 11] INFO: Using kpoint [21 21 21] INFO: Computing ground state [Wed Oct 7 14:22:10 2026] INFO: Computing electronic density of states [Wed Oct 7 14:27:15 2026] INFO: Computing electronic band structure 1d [Wed Oct 7 14:29:15 2026] INFO: Al4: Ef=7.4892 eV. Gap=21.70 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-20261007-142205 [Wed Oct 7 14:29:26 2026] INFO: Report available at file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261007-142205/README.html