Matplotlib created a temporary config/cache directory at /tmp/matplotlib-al62gye9 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. INFO: Reading configuration file /var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/config.toml. INFO: Creating lattice/cell object from /var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/BiSbTe3.cif. INFO: supercell = [2 2 2] INFO: kpoints = [3 3 3] INFO: kpts_density= 1080 INFO: directory = /var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232 INFO: BiSbTe3 Bravais lattice: RHL(a=10.6731, alpha=23.7225); Spacegroup: C m (8) INFO: Creating calculator QUANTUMESPRESSO. Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL INFO: Starting computations in file:///var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232 [Sun Feb 9 11:22:35 2025] 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 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 /usr/lib/python3/dist-packages/plotly/matplotlylib/mpltools.py:460: UserWarning: 'linear' x-axis tick spacing not even, ignoring mpl tick formatting. /usr/lib/python3/dist-packages/plotly/matplotlylib/mplexporter/exporter.py:87: UserWarning: Blended transforms not yet supported. Zoom behavior may not work as expected. /usr/lib/python3/dist-packages/plotly/matplotlylib/renderer.py:510: UserWarning: Bummer! Plotly can currently only draw Line2D objects from matplotlib that are in 'data' coordinates! /usr/lib/python3/dist-packages/plotly/matplotlylib/renderer.py:612: UserWarning: I found a path object that I don't think is part of a bar chart. Ignoring. INFO: Computing electronic band structure 1d. INFO: BiSbTe3: Ef=7.1996 eV. Gap=206.20 meV. 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 electronic band structure 3d. INFO: BiSbTe3: Ef=6.9736 eV. Gap=79.50 meV. Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: 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 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 0 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 8 [0.01, 0.0, 0.0] [Phonopy] 8 [-0.01, 0.0, 0.0] [Phonopy] 8 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 8 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 16 [0.01, 0.0, 0.0] [Phonopy] 16 [-0.01, 0.0, 0.0] [Phonopy] 16 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 16 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 24 [0.01, 0.0, 0.0] [Phonopy] 24 [-0.01, 0.0, 0.0] [Phonopy] 24 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 24 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 32 [0.01, 0.0, 0.0] [Phonopy] 32 [-0.01, 0.0, 0.0] [Phonopy] 32 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 32 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] Computing force constants. [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0000.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0001.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0002.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0003.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0004.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0005.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0006.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0007.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0008.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0009.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0010.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0011.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0012.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0013.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0014.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0015.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0016.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0017.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0018.npy' [Phonopy] Computing '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-sets/sc-0019.npy' [Phonopy] Building force constants matrix. Max drift of force constants: -2.917559 (xx) -0.000000 (yx) Max drift after symmetrization by translation: -0.271555 (xy) -0.271555 (xy) [Phonopy] Writing force constants to '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-constants.npy' [Phonopy] Phonon frequencies at Gamma: [Phonopy] 1: -0.18946 THz -0.78352 meV [Phonopy] 2: -0.13515 THz -0.55894 meV [Phonopy] 3: -0.00000 THz -0.00000 meV [Phonopy] 4: 1.09101 THz 4.51206 meV [Phonopy] 5: 1.21241 THz 5.01411 meV [Phonopy] 6: 1.44650 THz 5.98224 meV [Phonopy] 7: 1.96706 THz 8.13508 meV [Phonopy] 8: 2.01819 THz 8.34654 meV [Phonopy] 9: 2.91320 THz 12.04801 meV [Phonopy] 10: 2.91421 THz 12.05222 meV [Phonopy] 11: 3.06010 THz 12.65554 meV [Phonopy] 12: 3.26618 THz 13.50781 meV [Phonopy] 13: 3.29031 THz 13.60762 meV [Phonopy] 14: 3.90991 THz 16.17008 meV [Phonopy] 15: 4.30520 THz 17.80489 meV Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL INFO: Computing phonon dispersion along BZ path 1d (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 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 0 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 8 [0.01, 0.0, 0.0] [Phonopy] 8 [-0.01, 0.0, 0.0] [Phonopy] 8 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 8 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 16 [0.01, 0.0, 0.0] [Phonopy] 16 [-0.01, 0.0, 0.0] [Phonopy] 16 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 16 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 24 [0.01, 0.0, 0.0] [Phonopy] 24 [-0.01, 0.0, 0.0] [Phonopy] 24 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 24 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 32 [0.01, 0.0, 0.0] [Phonopy] 32 [-0.01, 0.0, 0.0] [Phonopy] 32 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 32 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] Reading force constants from '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-constants.npy' WARNING: PlotLy is unavailable. Install python3-plotly. Skip phonon_band_structure_1d.html: module 'matplotlib.pyplot' has no attribute 'canvas' /usr/bin/material-modeling:578: RuntimeWarning: divide by zero encountered in log10 /usr/bin/material-modeling:384: RuntimeWarning: invalid value encountered in scalar add /usr/bin/material-modeling:385: RuntimeWarning: invalid value encountered in scalar add INFO: Computing phonon dispersion along BZ path 3d (small displacement method, Phonopy). [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] 0 [-0.01, 0.0, 0.0] [Phonopy] 0 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 0 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 8 [0.01, 0.0, 0.0] [Phonopy] 8 [-0.01, 0.0, 0.0] [Phonopy] 8 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 8 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 16 [0.01, 0.0, 0.0] [Phonopy] 16 [-0.01, 0.0, 0.0] [Phonopy] 16 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 16 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 24 [0.01, 0.0, 0.0] [Phonopy] 24 [-0.01, 0.0, 0.0] [Phonopy] 24 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 24 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] 32 [0.01, 0.0, 0.0] [Phonopy] 32 [-0.01, 0.0, 0.0] [Phonopy] 32 [0.00915504678217495, 0.004023073255135693, 0.0] [Phonopy] 32 [-0.00915504678217495, -0.004023073255135693, 0.0] [Phonopy] Reading force constants from '/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/force-constants.npy' INFO: Saving results into file:///var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232 [Sun Feb 9 16:00:01 2025] INFO: Report available at file:///var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-112232/README.html