/usr/lib/python3/dist-packages/ase/io/cif.py:408: UserWarning: crystal system 'cubic' is not interpreted for space group 208. This may result in wrong setting!
  warnings.warn(
INFO: Reading configuration file /var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851/Cd3As2_5910128.cif [Tue Oct 20 03:38:52 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [3 3 3]
INFO: kpts_density= 2160
INFO: directory   = /var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851
INFO: As4Cd6 Bravais lattice: ORC(a=2.82, b=5.52, c=11.46); Spacegroup: P n n n (48)
INFO: Estimated ~3340 G-vectors at ecut=408.2 eV (V=1203.8 bohr^3). Max 33 MPI procs/pool for >= 100 G-vectors/proc.
INFO: limiting MPI from 128 to 33 processes (>=100 G-vectors/proc)
INFO: Starting computations in file:///var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851 [Tue Oct 20 03:38:52 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Tue Oct 20 03:38:53 2026]
INFO: Computing electronic density of states [Tue Oct 20 03:39:31 2026]
INFO: Computing electronic band structure 1d [Tue Oct 20 03:39:50 2026]
INFO: As4Cd6: Ef=12.9083 eV. Gap=1.30 meV.
INFO: Computing electronic band structure 3d [Tue Oct 20 03:41:11 2026]
INFO: As4Cd6: Ef=13.0789 eV. Gap=4.90 meV.
/usr/lib/python3/dist-packages/ase/dft/kpoints.py:405: UserWarning:

Please do not use (kpts, x, X) = bandpath(...).  Use path = bandpath(...) and then kpts = path.kpts and (x, X, labels) = path.get_linear_kpoint_axis().

INFO: Saving results into file:///var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851 [Tue Oct 20 03:45:48 2026]
INFO: Report available at file:///var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851/README.html