Matplotlib created a temporary config/cache directory at /tmp/matplotlib-tw8qj8_1 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/1000053.cif-QuantumEspresso-herculesd-20250827-120336/config.toml.
INFO: Creating lattice/cell object from /var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336/1000053.cif.
INFO: Primitive cell Mg4O4 -> MgO.
INFO: supercell   = [2 2 2]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 1024
INFO: directory   = /var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336
INFO: MgO Bravais lattice: FCC(a=4.217); Spacegroup: F m -3 m (225)
INFO: Creating calculator QUANTUMESPRESSO.
INFO: Starting computations in file:///var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336 [Wed Aug 27 12:03:39 2025]
INFO: Computing ground state.
INFO: Computing electronic density of states.
/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: MgO: Ef=8.6547 eV. Gap=3423.70 meV.
INFO: Computing electronic band structure 3d.
INFO: MgO: Ef=8.4869 eV. Gap=3664.20 meV.
INFO: Computing phonon density of states (small displacement method, Phonopy).
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.0, 0.007071067811865476, 0.007071067811865476]
[Phonopy] 8 [0.0, 0.007071067811865476, 0.007071067811865476]
[Phonopy] Computing force constants.
[Phonopy] Computing '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336/force-sets/sc-0000.npy'
[Phonopy] Computing '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336/force-sets/sc-0001.npy'
[Phonopy] Building force constants matrix.
Max drift of force constants: -1.015960 (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/1000053.cif-QuantumEspresso-herculesd-20250827-120336/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:   11.53700 THz    47.71316 meV
[Phonopy]   5:   11.53700 THz    47.71316 meV
[Phonopy]   6:   11.53700 THz    47.71316 meV
INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy).
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.0, 0.007071067811865476, 0.007071067811865476]
[Phonopy] 8 [0.0, 0.007071067811865476, 0.007071067811865476]
[Phonopy] Reading force constants from '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336/force-constants.npy'
WARNING: the phonon_band_structure_1d BZ special points ['G', 'K', 'L', 'U', 'W', 'X'] may be shifted wrt their real position along K-path.
/usr/bin/material-modeling:658: RuntimeWarning:

divide by zero encountered in log10

/usr/bin/material-modeling:437: RuntimeWarning:

invalid value encountered in scalar add

/usr/bin/material-modeling:438: RuntimeWarning:

invalid value encountered in scalar add

/usr/bin/material-modeling:710: RuntimeWarning:

divide by zero encountered in log10

INFO: Computing phonon dispersion along BZ path 3d (small displacement method, Phonopy).
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.0, 0.007071067811865476, 0.007071067811865476]
[Phonopy] 8 [0.0, 0.007071067811865476, 0.007071067811865476]
[Phonopy] Reading force constants from '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336/force-constants.npy'
INFO: Saving results into file:///var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336 [Wed Aug 27 12:04:12 2025]
INFO: Report available at file:///var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-120336/README.html