INFO: Reading configuration file /var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102419/config.toml.
INFO: Using material-modelling 26.10.31
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102419/GaN.cif [Wed Nov  4 10:24:20 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-20261104-102419
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-20261104-102419 [Wed Nov  4 10:24:20 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Wed Nov  4 10:24:21 2026]
INFO: Computing electronic density of states [Wed Nov  4 10:24:48 2026]
INFO: Computing electronic band structure 1d [Wed Nov  4 10:24:51 2026]
INFO: Ga2N2: Ef=10.6412 eV. Gap=1180.50 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/GaN.cif-QuantumEspresso-lakhdar-20261104-102419 [Wed Nov  4 10:25:49 2026]
INFO: Report available at file:///var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102419/README.html