/var/lib/material-modelling/.config/matplotlib is not a writable directory Matplotlib created a temporary cache directory at /tmp/matplotlib-v2_kaqsf 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-farhi-20261030-165514/config.toml. INFO: Using material-modelling 26.10.30 INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/Al.cif [Fri Oct 30 16:55:18 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-farhi-20261030-165514 INFO: Al4 Bravais lattice: CUB(a=4.0339); Spacegroup: F m -3 m (225) INFO: Estimated ~435 G-vectors at ecut=204.1 eV (V=443.0 bohr^3). Max 4 MPI procs for >= 100 G-vectors/proc. INFO: Limiting MPI from 128 to 4 processes (>=100 G-vectors/proc) INFO: ecut = 15.0 Ry (204.1 eV) INFO: Starting computations in file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514 [Fri Oct 30 16:55:18 2026] INFO: Using calculator ESPRESSO. INFO: Using kpoint [11 11 11] INFO: Using kpoint [21 21 21] INFO: Computing ground state [Fri Oct 30 16:55:19 2026] INFO: Computing electronic density of states [Fri Oct 30 18:21:24 2026] Traceback (most recent call last): File "/usr/bin/material-modelling", line 2613, in compute_electronic_band_structure atoms.get_potential_energy() # triggers calculation along BS ~~~~~~~~~~~~~~~~~~~~~~~~~~^^ File "/usr/lib/python3/dist-packages/ase/atoms.py", line 770, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy return self.get_property(name, atoms) ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 538, in get_property self.calculate(atoms, [name], system_changes) ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 333, in calculate self.template.execute(self.directory, self.profile) ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/espresso.py", line 87, in execute profile.run(directory, self.inputname, self.outputname, ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ errorfile=self.errorname) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 101, in run check_call( ~~~~~~~~~~^ argv_command, ^^^^^^^^^^^^^ ...<3 lines>... env=os.environ, ^^^^^^^^^^^^^^^ ) ^ File "/usr/lib/python3.13/subprocess.py", line 419, in check_call raise CalledProcessError(retcode, cmd) subprocess.CalledProcessError: Command '['/usr/bin/mpirun', '-np', '4', '/usr/bin/pw.x', '-in', 'espresso.pwi']' returned non-zero exit status 143. INFO: Computing electronic band structure 1d [Fri Oct 30 18:21:25 2026] WARNING: Failed computing the 1d electronic band structure along BZ path. Ignoring. INFO: Computing electronic band structure 3d [Fri Oct 30 21:26:27 2026] INFO: Al4: Ef=7.9177 eV. Gap=30.70 meV. INFO: Computing phonon density of states (small displacement method, Phonopy) [Sat Oct 31 15:56:45 2026] [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] Computing force constants. [Phonopy] Computing '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/force-sets/sc-0000.npy' [Phonopy] Building force constants matrix. Max drift of force constants: 0.000000 (xx) 0.000000 (xx) Max drift after symmetrization by translation: 0.000000 (yy) 0.000000 (yy) [Phonopy] Writing force constants to '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/force-constants.npy' [Phonopy] Phonon frequencies at Gamma: [Phonopy] 1: -0.00000 THz -0.00000 meV [Phonopy] 2: 0.00000 THz 0.00000 meV [Phonopy] 3: 0.00000 THz 0.00000 meV [Phonopy] 4: 5.81202 THz 24.03657 meV [Phonopy] 5: 5.81202 THz 24.03657 meV [Phonopy] 6: 5.81202 THz 24.03657 meV [Phonopy] 7: 5.81202 THz 24.03657 meV [Phonopy] 8: 5.81202 THz 24.03657 meV [Phonopy] 9: 5.81202 THz 24.03657 meV [Phonopy] 10: 10.32354 THz 42.69471 meV [Phonopy] 11: 10.32354 THz 42.69471 meV [Phonopy] 12: 10.32354 THz 42.69471 meV INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy) [Sat Oct 31 22:47:06 2026] [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] Reading force constants from '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/force-constants.npy' INFO: Computing phonon dispersion along BZ path 3d (small displacement method, Phonopy) [Sat Oct 31 23:38:40 2026] [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] Reading force constants from '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/force-constants.npy' /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-farhi-20261030-165514 [Sun Nov 1 00:31:59 2026] INFO: Report available at file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/README.html