Matplotlib created a temporary config/cache directory at /tmp/matplotlib-lgesk0q3 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/utils/__init__.py:62: FutureWarning: Please use atoms.cell.reciprocal() warnings.warn(warning) INFO: Creating lattice/cell object from /var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/optimade_structure_agm003477599.cif INFO: supercell = [1 1 1] INFO: kpoints = [4 4 4] INFO: kpts_density= 1024 INFO: directory = /var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/ INFO: B4Mo10P2 Bravais lattive: BCT(a=6.00172, c=11.1709); Spacegroup: I 4/m c m (140) INFO: Creating calculator QUANTUMESPRESSO INFO: Starting computations in file:///var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/ [Wed Oct 30 09:47:02 2024] INFO: Computing ground state. INFO: Computing electronic density of states. INFO: Computing electronic band structure along BZ path. INFO: Computing electronic band structure 3D grid. INFO: Computing phonon density of states (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.008175757267215545, 0.0027252524254323695, -0.0050724739846791924] [Phonopy] 0 [-0.008175757267215545, -0.0027252524254323695, 0.0050724739846791924] [Phonopy] 4 [0.01, 0.0, 0.0] [Phonopy] 4 [-0.01, 0.0, 0.0] [Phonopy] 4 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] 4 [0.004277887338172112, 0.004277887338172112, -0.007962371496219794] [Phonopy] 8 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] 14 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] Computing force constants [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0000.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0001.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0002.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0003.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0004.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0005.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0006.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-sets/sc-0007.npy' [Phonopy] Building force constants matrix Max drift of force constants: -1.199539 (zz) -0.000000 (xx) Max drift after symmetrization by translation: -0.000000 (xx) -0.000000 (xx) [Phonopy] Writing force constants to '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-constants.npy' [Phonopy] Phonon frequencies at Gamma: [Phonopy] 1: -0.00000 THz [Phonopy] 2: 0.00000 THz [Phonopy] 3: 0.00000 THz [Phonopy] 4: 2.50548 THz [Phonopy] 5: 3.41530 THz [Phonopy] 6: 3.95108 THz [Phonopy] 7: 4.12488 THz [Phonopy] 8: 4.26456 THz [Phonopy] 9: 4.26542 THz [Phonopy] 10: 4.29804 THz [Phonopy] 11: 4.29804 THz [Phonopy] 12: 4.35075 THz [Phonopy] 13: 4.77875 THz [Phonopy] 14: 4.80692 THz [Phonopy] 15: 4.89814 THz [Phonopy] 16: 4.89814 THz [Phonopy] 17: 4.90380 THz [Phonopy] 18: 4.90380 THz [Phonopy] 19: 5.50095 THz [Phonopy] 20: 5.50095 THz [Phonopy] 21: 5.62236 THz [Phonopy] 22: 5.74633 THz [Phonopy] 23: 5.74633 THz [Phonopy] 24: 6.22123 THz [Phonopy] 25: 6.22123 THz [Phonopy] 26: 6.68265 THz [Phonopy] 27: 6.79195 THz [Phonopy] 28: 6.79195 THz [Phonopy] 29: 7.22739 THz [Phonopy] 30: 7.29985 THz [Phonopy] 31: 8.17773 THz [Phonopy] 32: 8.70696 THz [Phonopy] 33: 10.58721 THz [Phonopy] 34: 10.58721 THz [Phonopy] 35: 10.69036 THz [Phonopy] 36: 10.69036 THz [Phonopy] 37: 13.49575 THz [Phonopy] 38: 14.05775 THz [Phonopy] 39: 14.05775 THz [Phonopy] 40: 14.28653 THz [Phonopy] 41: 14.83024 THz [Phonopy] 42: 15.46353 THz [Phonopy] 43: 15.50548 THz [Phonopy] 44: 15.50548 THz [Phonopy] 45: 16.96240 THz [Phonopy] 46: 17.00200 THz [Phonopy] 47: 17.00200 THz [Phonopy] 48: 17.03419 THz INFO: Computing phonon dispersion along BZ path (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.008175757267215545, 0.0027252524254323695, -0.0050724739846791924] [Phonopy] 0 [-0.008175757267215545, -0.0027252524254323695, 0.0050724739846791924] [Phonopy] 4 [0.01, 0.0, 0.0] [Phonopy] 4 [-0.01, 0.0, 0.0] [Phonopy] 4 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] 4 [0.004277887338172112, 0.004277887338172112, -0.007962371496219794] [Phonopy] 8 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] 14 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] Reading force constants from '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-constants.npy' INFO: Computing phonon dispersion in full BZ (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.008175757267215545, 0.0027252524254323695, -0.0050724739846791924] [Phonopy] 0 [-0.008175757267215545, -0.0027252524254323695, 0.0050724739846791924] [Phonopy] 4 [0.01, 0.0, 0.0] [Phonopy] 4 [-0.01, 0.0, 0.0] [Phonopy] 4 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] 4 [0.004277887338172112, 0.004277887338172112, -0.007962371496219794] [Phonopy] 8 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] 14 [-0.004277887338172112, -0.004277887338172112, 0.007962371496219794] [Phonopy] Reading force constants from '/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/force-constants.npy' INFO: Saving results into file:///var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/ [Wed Oct 30 10:31:08 2024]