INFO: Reading configuration file /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-093224/config.toml.
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-093224/Ta4FeS8.cif [Thu Oct  8 09:32:25 2026]
INFO: supercell   = [1 1 1]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 1664
INFO: directory   = /var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-093224
INFO: Fe2S16Ta8 Bravais lattice: HEX(a=6.66284, c=12.2875); Spacegroup: P 63/m m c (194)
INFO: Starting computations in file:///var/lib/material-modelling/data/Ta4FeS8.cif-QuantumEspresso-salame-20261008-093224 [Thu Oct  8 09:32:25 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Minimizing system energy [Thu Oct  8 09:32:26 2026]
      Step     Time          Energy          fmax
BFGS:    0 09:49:00   -29678.352546        0.635643
BFGS:    1 10:02:57   -29678.421114        0.499040
BFGS:    2 10:19:04   -29678.527057        0.165425
BFGS:    3 10:32:05   -29678.528766        0.139049
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 4063, in <module>
    main()
    ~~~~^^
  File "/usr/bin/material-modelling", line 4060, in main
    run_workflow(settings,args)
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 3968, in run_workflow
    atoms,generated = compute_optimize_structure(atoms, settings)
                      ~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 2118, in compute_optimize_structure
    opt.run(fmax=0.02)
    ~~~~~~~^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 414, in run
    return Dynamics.run(self, steps=steps)
           ~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 283, in run
    for converged in Dynamics.irun(self, steps=steps):
                     ~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 258, in irun
    self.log()
    ~~~~~~~~^^
  File "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 424, in log
    forces = self.optimizable.get_forces()
  File "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 34, in get_forces
    return self.atoms.get_forces()
           ~~~~~~~~~~~~~~~~~~~~~^^
  File "/usr/lib/python3/dist-packages/ase/atoms.py", line 827, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 30, in get_forces
    return self.get_property('forces', 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', '48', '/usr/bin/pw.x', '-npool', '16', '-ndiag', '9', '-in', 'espresso.pwi']' returned non-zero exit status 1.