/var/lib/material-modelling/.config/matplotlib is not a writable directory Matplotlib created a temporary cache directory at /tmp/matplotlib-kj9sby0y 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. INFO: Reading configuration file /var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi2-20261030-155324/config.toml. INFO: Using material-modelling 26.10.30 INFO: Creating lattice/cell object from /var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi2-20261030-155324/MnO2-Pyrolusite.cif [Fri Oct 30 15:53:28 2026] INFO: supercell = [2 2 2] INFO: kpoints = [3 3 3] INFO: kpts_density= 1296 INFO: directory = /var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi2-20261030-155324 INFO: Mn2O4 Bravais lattice: TET(a=4.396, c=2.871); Spacegroup: P 42/m n m (136) INFO: Spin-polarized calculation, ferromagnetic start on 2 transition-metal atoms. Use -s spin=off to disable. INFO: Estimated ~1039 G-vectors at ecut=408.2 eV (V=374.4 bohr^3). Max 10 MPI procs for >= 100 G-vectors/proc. INFO: Limiting MPI from 128 to 10 processes (>=100 G-vectors/proc) INFO: ecut = 30.0 Ry (408.2 eV) INFO: PBE+U (Hubbard, eV): {'Mn': 3.9}. Use -s hubbard=off for plain PBE. INFO: Starting computations in file:///var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi2-20261030-155324 [Fri Oct 30 15:53:27 2026] INFO: Using calculator ESPRESSO. INFO: Using kpoint [11 11 11] INFO: Using kpoint [21 21 21] INFO: Computing ground state [Fri Oct 30 15:53:28 2026] INFO: Computing electronic density of states [Fri Oct 30 15:54:21 2026] INFO: Computing electronic band structure 1d [Fri Oct 30 15:54:22 2026] INFO: Spin-polarized band structure: 2 spin channels merged along the band axis. INFO: Mn2O4: Ef=10.5639 eV. Gap=2.00 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/MnO2-Pyrolusite.cif-QuantumEspresso-farhi2-20261030-155324 [Fri Oct 30 15:58:35 2026] INFO: Report available at file:///var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi2-20261030-155324/README.html