BUG: Espresso: band structure fails (only Gamma)

Checklist

• I use ASE 3.24 and Python 3.13 on a Debian 13 Trixie system
• I previously used ASE 3.22 and Python 3.11 on Debian 3.11

Summary

I have widely used electronic band structure calculations with the Espresso calculator, with ASE 3.22. All went smoothly with kpts given as grid sampling tuple, band path and HKL lists.

I can't seem to find a way to produce the same with ASE 3.24.

Script is given below, as well as error message.

Details

Espresso does not anymore support the set method for setting kpts, so I create an immutable calculator with kpts=(11,11,11). Then I launch the band_structure method, but the Espresso calculator does not support this method (ends with error message). So I switch to ase.spectrum.band_structure.get_band_structure.

⚠️ I get an error: PropertyNotPresent: ibz_kpoints

❓ Would you be so kind to provide a working example for electronic band structure calculation with Espresso ? Or any other clue ?

Many thanks, Emmanuel.

---

The full script ase_qe I use for this example is:

from ase.build import bulk
from ase.calculators.espresso import Espresso, EspressoProfile

pseudopotentials = {"Na": "na_pbe_v1.5.uspp.F.UPF", "Cl": "cl_pbe_v1.4.uspp.F.UPF"}

atoms = bulk('NaCl', crystalstructure='rocksalt', a=6.0)

profile = EspressoProfile(command='/usr/bin/pw.x', pseudo_dir='/usr/share/espresso/pseudo/')

# add bandpath
kpts={'path': 'GXWLGK', 'npoints': 200}

input_data = {
    'system': {'ecutwfc': 60, 'ecutrho': 480},
    'disk_io': 'low',  # Automatically put into the 'control' section
    'kpts': kpts,
}

calc = Espresso(
    profile=profile,
    pseudopotentials=pseudopotentials,
    tstress=True,  # deprecated, put in input_data
    tprnfor=True,  # deprecated, put in input_data
    input_data=input_data,
)
atoms.calc = calc

# bs = atoms.calc.band_structure() fails...
from ase.spectrum.band_structure import get_band_structure
bs = get_band_structure(calc=atoms.calc)
bs.plot(emin=0, emax=20, filename='bs.png')

---

The error message:

Traceback (most recent call last):
  File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 77, in _get
    return dct[name]
           ~~~^^^^^^
KeyError: 'ibz_kpoints'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/farhi/./ase_qe.py", line 52, in <module>
    bs = get_band_structure(calc=atoms.calc)
  File "/usr/lib/python3/dist-packages/ase/spectrum/band_structure.py", line 101, in get_band_structure
    kpts = calc.get_ibz_k_points()
  File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 85, in get_ibz_k_points
    return self._get('ibz_kpoints')
           ~~~~~~~~~^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 79, in _get
    raise PropertyNotPresent(name)
ase.calculators.calculator.PropertyNotPresent: ibz_kpoints