Matplotlib created a temporary config/cache directory at /tmp/matplotlib-69yxp7_o because the default path (/var/www/.config/matplotlib) is not a writable directory; 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:401: 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/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/config.toml. INFO: Creating lattice/cell object from /var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/Al.cif. INFO: Primitive cell Al4 -> Al. INFO: supercell = [3 3 3] INFO: kpoints = [4 4 4] INFO: kpts_density= 1728 INFO: directory = /var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/ INFO: Al Bravais lattice: FCC(a=4.0339); Spacegroup: F m -3 m (225) INFO: Creating calculator QUANTUMESPRESSO. INFO: Starting computations in file:///var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/ [Fri Jan 31 11:24:16 2025] INFO: Computing ground state. INFO: Computing electronic density of states. INFO: Computing electronic band structure 1d. INFO: Al: Ef=6.8939 eV. Gap=123.90 meV. INFO: Computing electronic band structure 3d. INFO: Al: Ef=8.0057 eV. Gap=21.00 meV. INFO: Computing phonon density of states (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.0, 0.007071067811865475, 0.007071067811865475] [Phonopy] Computing force constants. [Phonopy] Computing '/var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/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/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/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 /usr/bin/material-modeling:607: RuntimeWarning: divide by zero encountered in log10 INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.0, 0.007071067811865475, 0.007071067811865475] [Phonopy] Reading force constants from '/var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/force-constants.npy' /usr/bin/material-modeling:558: RuntimeWarning: divide by zero encountered in log10 /usr/bin/material-modeling:382: RuntimeWarning: invalid value encountered in scalar add /usr/bin/material-modeling:383: RuntimeWarning: invalid value encountered in scalar add INFO: Computing phonon dispersion along BZ path 3d (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.0, 0.007071067811865475, 0.007071067811865475] [Phonopy] Reading force constants from '/var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/force-constants.npy' INFO: Saving results into file:///var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414/ [Fri Jan 31 11:24:40 2025] INFO: Report available at file:///var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250131-112414//README.html