INFO: Reading configuration file /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-165233/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-165233/NiHO2.cif [Wed Oct 21 16:52:35 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [3 3 3]
INFO: kpts_density= 2160
INFO: directory   = /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-165233
INFO: H4Ni2O4 Bravais lattice: MCL(a=3.14738, b=5.44718, c=6.7205, alpha=85.5266); Spacegroup: C 2/m (12)
INFO: Estimated ~3952 G-vectors at ecut=612.3 eV (V=775.2 bohr^3). Max 39 MPI procs/pool for >= 100 G-vectors/proc.
INFO: limiting MPI from 128 to 39 processes (>=100 G-vectors/proc)
INFO: Starting computations in file:///var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-165233 [Wed Oct 21 16:52:34 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Minimizing system energy [Wed Oct 21 16:52:35 2026]
      Step     Time          Energy          fmax
BFGS:    0 16:52:53   -11670.951757        1.213009
BFGS:    1 16:53:10   -11670.993130        0.540962
BFGS:    2 16:53:28   -11671.005661        0.408776
BFGS:    3 16:53:45   -11671.067261        0.432589
BFGS:    4 16:54:02   -11671.078477        0.189311
BFGS:    5 16:54:18   -11671.079505        0.036780
BFGS:    6 16:54:35   -11671.079626        0.034735
BFGS:    7 16:54:52   -11671.079634        0.013384
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 4473, in <module>
    main()
    ~~~~^^
  File "/usr/bin/material-modelling", line 4470, in main
    run_workflow(settings,args)
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 4369, in run_workflow
    atoms,generated = compute_optimize_structure(atoms, settings)
                      ~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 2213, in compute_optimize_structure
    atoms.write(os.path.join('data', fname))
    ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/atoms.py", line 2046, in write
    write(filename, self, format, **kwargs)
    ~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 701, in write
    return _write(filename, fd, format, io, images,
                  parallel=parallel, append=append, **kwargs)
  File "/usr/lib/python3/dist-packages/ase/parallel.py", line 271, in new_func
    return func(*args, **kwargs)
  File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 737, in _write
    return io.write(fd, images, **kwargs)
           ~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 202, in _write_wrapper
    return function(*args, **kwargs)
  File "/usr/lib/python3/dist-packages/ase/io/db.py", line 33, in write_db
    con.write(atoms)
    ~~~~~~~~~^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/parallel.py", line 271, in new_func
    return func(*args, **kwargs)
  File "/usr/lib/python3/dist-packages/ase/db/core.py", line 235, in new_method
    return method(self, *args, **kwargs)
  File "/usr/lib/python3/dist-packages/ase/db/core.py", line 385, in write
    id = self._write(atoms, kvp, data, id)
  File "/usr/lib/python3/dist-packages/ase/db/jsondb.py", line 39, in _write
    row = AtomsRow(atoms)
  File "/usr/lib/python3/dist-packages/ase/db/row.py", line 85, in __init__
    dct = atoms2dict(dct)
  File "/usr/lib/python3/dist-packages/ase/db/row.py", line 57, in atoms2dict
    dct['calculator_parameters'] = atoms.calc.todict()
                                   ^^^^^^^^^^^^^^^^^
AttributeError: 'Espresso' object has no attribute 'todict'