mkdir -p failed for path /var/www/.config/matplotlib: [Errno 13] Permission denied: '/var/www/.config'
Matplotlib created a temporary cache directory at /tmp/matplotlib-sllzljag because there was an issue with the default path (/var/www/.config/matplotlib); 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:408: UserWarning: crystal system 'cubic' is not interpreted for space group Spacegroup(225, setting=1). This may result in wrong setting!
  warnings.warn(
/usr/bin/material-modeling:2988: DeprecationWarning: PhonopyAtoms.__init__ parameter of pbc is deprecated. It is considered always True.
  return phonopy.structure.atoms.PhonopyAtoms(
/usr/bin/material-modeling:2946: DeprecationWarning: Symmetry.get_symmetry_tolerance() is deprecated.Use tolerance attribute instead.
  symprec   = phonon.primitive_symmetry.get_symmetry_tolerance()
INFO: Reading configuration file /var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20260530-110703/config.toml.
INFO: Creating lattice/cell object from /var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20260530-110703/Al.cif.
INFO: supercell   = [2 2 2]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 2048
INFO: directory   = /var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20260530-110703
INFO: Al4 Bravais lattice: CUB(a=4.0339); Spacegroup: F m -3 m (225)
[re-grades-02.exp.synchrotron-soleil.fr:3327887] Error: Unable to get the user home directory
[re-grades-02.exp.synchrotron-soleil.fr:3327887] Error: Unable to get the user home directory
--------------------------------------------------------------------------
It looks like opal_init failed for some reason; your parallel process is
likely to abort.  There are many reasons that a parallel process can
fail during opal_init; some of which are due to configuration or
environment problems.  This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):

  mca_base_var_init failed
  --> Returned value -1 instead of OPAL_SUCCESS
--------------------------------------------------------------------------
Failed initializing opal: -1
[re-grades-02.exp.synchrotron-soleil.fr:3327889] Error: Unable to get the user home directory
[re-grades-02.exp.synchrotron-soleil.fr:3327889] Error: Unable to get the user home directory
--------------------------------------------------------------------------
It looks like opal_init failed for some reason; your parallel process is
likely to abort.  There are many reasons that a parallel process can
fail during opal_init; some of which are due to configuration or
environment problems.  This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):

  mca_base_var_init failed
  --> Returned value -1 instead of OPAL_SUCCESS
--------------------------------------------------------------------------
Failed initializing opal: -1
[re-grades-02.exp.synchrotron-soleil.fr:3327891] Error: Unable to get the user home directory
[re-grades-02.exp.synchrotron-soleil.fr:3327891] Error: Unable to get the user home directory
--------------------------------------------------------------------------
It looks like opal_init failed for some reason; your parallel process is
likely to abort.  There are many reasons that a parallel process can
fail during opal_init; some of which are due to configuration or
environment problems.  This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):

  mca_base_var_init failed
  --> Returned value -1 instead of OPAL_SUCCESS
--------------------------------------------------------------------------
Failed initializing opal: -1
INFO: Starting computations in file:///var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20260530-110703 [Sat May 30 11:07:07 2026]
INFO: Using calculator ESPRESSO.
INFO: Computing ground state.
[re-grades-02.exp.synchrotron-soleil.fr:3327893] Error: Unable to get the user home directory
[re-grades-02.exp.synchrotron-soleil.fr:3327893] Error: Unable to get the user home directory
--------------------------------------------------------------------------
It looks like opal_init failed for some reason; your parallel process is
likely to abort.  There are many reasons that a parallel process can
fail during opal_init; some of which are due to configuration or
environment problems.  This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):

  mca_base_var_init failed
  --> Returned value -1 instead of OPAL_SUCCESS
--------------------------------------------------------------------------
Failed initializing opal: -1
Traceback (most recent call last):
  File "/usr/bin/material-modeling", line 2022, in compute_electronic_dos
    atoms.calc.get_potential_energy()
    ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^
  File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy
    return self.get_property(name, atoms)
           ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 538, in get_property
    self.calculate(atoms, [name], system_changes)
    ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 1177, in calculate
    self.execute()
    ~~~~~~~~~~~~^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 1181, in execute
    self.profile.execute(self)
    ~~~~~~~~~~~~~~~~~~~~^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 979, in execute
    raise CalculationFailed(msg)
ase.calculators.calculator.CalculationFailed: Calculator "espresso" failed with command "/usr/bin/mpirun -np 16 /usr/bin/pw.x -npool 8 -ndiag 4 -in Al4.pwi > Al4.pwo" failed in /home/data/material_modeling/Al.cif-QuantumEspresso-farhie-20260530-110703 with error code 1
INFO: Computing electronic density of states.
WARNING: Failed computing the eDOS. Ignoring.
[re-grades-02.exp.synchrotron-soleil.fr:3327895] Error: Unable to get the user home directory
[re-grades-02.exp.synchrotron-soleil.fr:3327895] Error: Unable to get the user home directory
--------------------------------------------------------------------------
It looks like opal_init failed for some reason; your parallel process is
likely to abort.  There are many reasons that a parallel process can
fail during opal_init; some of which are due to configuration or
environment problems.  This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):

  mca_base_var_init failed
  --> Returned value -1 instead of OPAL_SUCCESS
--------------------------------------------------------------------------
Failed initializing opal: -1
Traceback (most recent call last):
  File "/usr/bin/material-modeling", line 2088, in compute_electronic_band_structure
    atoms.get_potential_energy()      # triggers calculation along BS
    ~~~~~~~~~~~~~~~~~~~~~~~~~~^^
  File "/usr/lib/python3/dist-packages/ase/atoms.py", line 770, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy
    return self.get_property(name, atoms)
           ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 538, in get_property
    self.calculate(atoms, [name], system_changes)
    ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 1177, in calculate
    self.execute()
    ~~~~~~~~~~~~^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 1181, in execute
    self.profile.execute(self)
    ~~~~~~~~~~~~~~~~~~~~^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 979, in execute
    raise CalculationFailed(msg)
ase.calculators.calculator.CalculationFailed: Calculator "espresso" failed with command "/usr/bin/mpirun -np 16 /usr/bin/pw.x -npool 8 -ndiag 4 -in Al4.pwi > Al4.pwo" failed in /home/data/material_modeling/Al.cif-QuantumEspresso-farhie-20260530-110703 with error code 1
INFO: Computing electronic band structure 1d.
WARNING: Failed computing the 1d electronic band structure along BZ path. Ignoring.
INFO: Saving results into file:///var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20260530-110703 [Sat May 30 11:07:07 2026]
INFO: Report available at file:///var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20260530-110703/README.html