INFO: Reading configuration file /var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016/config.toml.
INFO: Using material-modelling 26.10.31
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016/GaN.cif [Wed Nov  4 10:20:18 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 2048
INFO: directory   = /var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016
INFO: Ga2N2 Bravais lattice: HEX(a=3.18893, c=5.19236); Spacegroup: P 63 m c (186)
INFO: Estimated ~856 G-vectors at ecut=408.2 eV (V=308.6 bohr^3). Max 8 MPI procs for >= 100 G-vectors/proc.
INFO: Limiting MPI from 128 to 8 processes (>=100 G-vectors/proc)
INFO: ecut        = 30.0 Ry (408.2 eV)
INFO: Starting computations in file:///var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016 [Wed Nov  4 10:20:17 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Minimizing system energy [Wed Nov  4 10:20:18 2026]
      Step     Time          Energy          fmax
BFGS:    0 10:20:45    -8110.566317        0.047284
BFGS:    1 10:21:15    -8110.566421        0.028997
BFGS:    2 10:21:45    -8110.566484        0.000612
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 4552, in <module>
    main()
    ~~~~^^
  File "/usr/bin/material-modelling", line 4549, in main
    run_workflow(settings,args)
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 4442, in run_workflow
    atoms,generated = compute_optimize_structure(atoms, settings)
                      ~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 2295, 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'