Matplotlib created a temporary config/cache directory at /tmp/matplotlib-zn_v11td 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/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/7221526.cif INFO: supercell = [2 2 2] INFO: kpoints = [3 3 3] INFO: kpts_density= 2592 INFO: directory = /var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/ INFO: Ge12 Bravais lattive: TET(a=5.9164, c=6.9555); Spacegroup: P 43 21 2 (96) INFO: Creating calculator QUANTUMESPRESSO Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL INFO: Starting computations in file:///var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/ [Tue Oct 3 16:34:27 2023] INFO: Computing ground state. INFO: Computing electronic density of states. Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL INFO: Computing electronic band structure along BZ path. Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL INFO: Computing phonon density of states (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] 0 [-0.01, 0.0, 0.0] [Phonopy] 0 [0.0, 0.01, 0.0] [Phonopy] 0 [0.0, -0.01, 0.0] [Phonopy] 0 [0.0, 0.0, 0.01] [Phonopy] 0 [0.0, 0.0, -0.01] [Phonopy] 64 [0.01, 0.0, 0.0] [Phonopy] 64 [-0.01, 0.0, 0.0] [Phonopy] 64 [0.0, 0.0, 0.01] [Phonopy] Computing force constants [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0000.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0001.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0002.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0003.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0004.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0005.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0006.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0007.npy' [Phonopy] Computing '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-sets/sc-0008.npy' [Phonopy] Building force constants matrix Max drift of force constants: 363.237231 (xy) 0.000000 (zx) Max drift after symmetrization by translation: -12.550381 (xy) -12.550381 (xy) [Phonopy] Writing force constants to '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-constants.npy' [Phonopy] Phonon frequencies at Gamma: [Phonopy] 1: -48.03407 THz [Phonopy] 2: -48.02809 THz [Phonopy] 3: -48.02809 THz [Phonopy] 4: -45.35012 THz [Phonopy] 5: -45.35012 THz [Phonopy] 6: -44.74909 THz [Phonopy] 7: -42.88045 THz [Phonopy] 8: -40.04156 THz [Phonopy] 9: -40.03311 THz [Phonopy] 10: -38.76058 THz [Phonopy] 11: -38.76058 THz [Phonopy] 12: -35.40597 THz [Phonopy] 13: -33.65967 THz [Phonopy] 14: -32.79644 THz [Phonopy] 15: -32.79644 THz [Phonopy] 16: -30.35181 THz [Phonopy] 17: -30.32456 THz [Phonopy] 18: -30.32456 THz [Phonopy] 19: -29.04490 THz [Phonopy] 20: -24.64008 THz [Phonopy] 21: -24.61471 THz [Phonopy] 22: -22.07286 THz [Phonopy] 23: -19.64044 THz [Phonopy] 24: -19.64044 THz [Phonopy] 25: -11.32943 THz [Phonopy] 26: -9.66667 THz [Phonopy] 27: -7.51566 THz [Phonopy] 28: -7.51566 THz [Phonopy] 29: -1.07894 THz [Phonopy] 30: 3.31583 THz [Phonopy] 31: 3.31583 THz [Phonopy] 32: 14.45940 THz [Phonopy] 33: 16.13796 THz [Phonopy] 34: 17.65538 THz [Phonopy] 35: 17.65538 THz [Phonopy] 36: 22.37541 THz Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL INFO: Computing phonon dispersion along BZ path (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] 0 [-0.01, 0.0, 0.0] [Phonopy] 0 [0.0, 0.01, 0.0] [Phonopy] 0 [0.0, -0.01, 0.0] [Phonopy] 0 [0.0, 0.0, 0.01] [Phonopy] 0 [0.0, 0.0, -0.01] [Phonopy] 64 [0.01, 0.0, 0.0] [Phonopy] 64 [-0.01, 0.0, 0.0] [Phonopy] 64 [0.0, 0.0, 0.01] [Phonopy] Reading force constants from '/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/force-constants.npy' INFO: Saving results into file:///var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/ [Wed Oct 4 12:37:12 2023]