INFO: Reading configuration file /var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558/Fe2O3_orthorombic_01.cif [Wed Oct 21 17:15:59 2026]
INFO: supercell   = [1 1 1]
INFO: kpoints     = [3 3 3]
INFO: kpts_density= 1080
INFO: directory   = /var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558
INFO: Fe16O24 Bravais lattice: ORC(a=5.21534, b=8.95247, c=9.59552); Spacegroup: P n a 21 (33)
INFO: Estimated ~8389 G-vectors at ecut=408.2 eV (V=3023.4 bohr^3). Max 83 MPI procs/pool for >= 100 G-vectors/proc.
INFO: limiting MPI from 128 to 83 processes (>=100 G-vectors/proc)
INFO: Starting computations in file:///var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558 [Wed Oct 21 17:15:59 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Wed Oct 21 17:16:00 2026]
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 2315, 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/genericfileio.py", line 333, in calculate
    self.template.execute(self.directory, self.profile)
    ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/espresso.py", line 87, in execute
    profile.run(directory, self.inputname, self.outputname,
    ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                errorfile=self.errorname)
                ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 101, in run
    check_call(
    ~~~~~~~~~~^
        argv_command,
        ^^^^^^^^^^^^^
    ...<3 lines>...
        env=os.environ,
        ^^^^^^^^^^^^^^^
    )
    ^
  File "/usr/lib/python3.13/subprocess.py", line 419, in check_call
    raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '['/usr/bin/mpirun', '-np', '83', '/usr/bin/pw.x', '-npool', '1', '-ndiag', '81', '-in', 'espresso.pwi']' returned non-zero exit status 2.
INFO: Computing electronic density of states [Thu Oct 22 00:38:30 2026]
WARNING: Failed computing the eDOS. Ignoring.
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 2381, 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/genericfileio.py", line 333, in calculate
    self.template.execute(self.directory, self.profile)
    ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/espresso.py", line 87, in execute
    profile.run(directory, self.inputname, self.outputname,
    ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                errorfile=self.errorname)
                ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 101, in run
    check_call(
    ~~~~~~~~~~^
        argv_command,
        ^^^^^^^^^^^^^
    ...<3 lines>...
        env=os.environ,
        ^^^^^^^^^^^^^^^
    )
    ^
  File "/usr/lib/python3.13/subprocess.py", line 419, in check_call
    raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '['/usr/bin/mpirun', '-np', '83', '/usr/bin/pw.x', '-npool', '1', '-ndiag', '81', '-in', 'espresso.pwi']' returned non-zero exit status 2.
INFO: Computing electronic band structure 1d [Thu Oct 22 02:01:45 2026]
WARNING: Failed computing the 1d electronic band structure along BZ path. Ignoring.
INFO: Saving results into file:///var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558 [Thu Oct 22 14:54:26 2026]
INFO: Report available at file:///var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-stefanss-20261021-171558/README.html