/usr/lib/python3/dist-packages/ase/io/cif.py:408: UserWarning: crystal system 'cubic' is not interpreted for space group Spacegroup(221, setting=1). This may result in wrong setting!
  warnings.warn(
INFO: Reading configuration file /var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/config.toml.
INFO: Using material-modelling 26.10.31
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/LaB6.cif [Sun Nov  1 19:08:46 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [3 3 3]
INFO: kpts_density= 1512
INFO: directory   = /var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845
INFO: B6La Bravais lattice: CUB(a=4.157); Spacegroup: P m -3 m (221)
INFO: Estimated ~1345 G-vectors at ecut=408.2 eV (V=484.8 bohr^3). Max 13 MPI procs for >= 100 G-vectors/proc.
INFO: Limiting MPI from 128 to 13 processes (>=100 G-vectors/proc)
INFO: ecut        = 30.0 Ry (408.2 eV)
INFO: Using 12 MPI ranks (3 pools of 4) instead of 13.
INFO: Starting computations in file:///var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845 [Sun Nov  1 19:08:46 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Sun Nov  1 19:08:46 2026]
INFO: Using 12 MPI ranks (3 pools of 4) instead of 13.
INFO: Computing electronic density of states [Sun Nov  1 19:09:00 2026]
INFO: Computing electronic band structure 1d [Sun Nov  1 19:09:02 2026]
INFO: Using 12 MPI ranks (3 pools of 4) instead of 13.
INFO: B6La: Ef=12.3248 eV. Gap=4.80 meV.
INFO: Computing electronic band structure 3d [Sun Nov  1 19:09:45 2026]
INFO: B6La: Ef=12.1620 eV. Gap=52.60 meV.
INFO: Computing phonon density of states (small displacement method, Phonopy) [Sun Nov  1 19:16:02 2026]
INFO: Using 12 MPI ranks (3 pools of 4) instead of 13.
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.01, 0.0, 0.0]
[Phonopy] 8 [0.007071067811865475, 0.007071067811865475, 0.0]
[Phonopy] 8 [-0.007071067811865475, -0.007071067811865475, 0.0]
[Phonopy] Computing force constants.
[Phonopy] 3 displaced supercells to compute (0 already done).
INFO: Estimated ~10761 G-vectors at ecut=408.2 eV (V=3878.2 bohr^3). Max 107 MPI procs for >= 100 G-vectors/proc.
[Phonopy] Computing forces with 1 concurrent jobs of 13 MPI ranks each. kpts=(2, 2, 2)
[Phonopy] Computing '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/force-sets/sc-0000.npy' [Sun Nov  1 19:16:03 2026]
INFO: Using 12 MPI ranks (2 pools of 6) instead of 13.
[Phonopy] Computing '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/force-sets/sc-0001.npy' [Sun Nov  1 19:18:33 2026]
INFO: Using 12 MPI ranks (2 pools of 6) instead of 13.
[Phonopy] Computing '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/force-sets/sc-0002.npy' [Sun Nov  1 19:21:15 2026]
INFO: Using 12 MPI ranks (2 pools of 6) instead of 13.
[Phonopy] Building force constants matrix.
Max drift of force constants: -0.249301 (zz) -0.000000 (yy)
Max drift after symmetrization by translation: 0.000000 (xy) 0.000000 (xy)
[Phonopy] Writing force constants to '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/force-constants.npy'

[Phonopy] Phonon frequencies at Gamma:
[Phonopy]   1:    0.00000 THz     0.00000 meV
[Phonopy]   2:    0.00000 THz     0.00000 meV
[Phonopy]   3:    0.00000 THz     0.00000 meV
[Phonopy]   4:    5.40842 THz    22.36743 meV
[Phonopy]   5:    5.40842 THz    22.36743 meV
[Phonopy]   6:    5.40842 THz    22.36743 meV
[Phonopy]   7:   14.23664 THz    58.87796 meV
[Phonopy]   8:   14.23664 THz    58.87796 meV
[Phonopy]   9:   14.23664 THz    58.87796 meV
[Phonopy]  10:   16.78765 THz    69.42812 meV
[Phonopy]  11:   16.78765 THz    69.42812 meV
[Phonopy]  12:   16.78765 THz    69.42812 meV
[Phonopy]  13:   18.86645 THz    78.02534 meV
[Phonopy]  14:   18.86645 THz    78.02534 meV
[Phonopy]  15:   18.86645 THz    78.02534 meV
[Phonopy]  16:   24.32759 THz   100.61077 meV
[Phonopy]  17:   24.32759 THz   100.61077 meV
[Phonopy]  18:   24.32759 THz   100.61077 meV
[Phonopy]  19:   33.33301 THz   137.85420 meV
[Phonopy]  20:   33.33301 THz   137.85420 meV
[Phonopy]  21:   37.68076 THz   155.83503 meV
INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy) [Sun Nov  1 19:24:09 2026]
INFO: Using 12 MPI ranks (3 pools of 4) instead of 13.
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.01, 0.0, 0.0]
[Phonopy] 8 [0.007071067811865475, 0.007071067811865475, 0.0]
[Phonopy] 8 [-0.007071067811865475, -0.007071067811865475, 0.0]
[Phonopy] Reading force constants from '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/force-constants.npy'
INFO: Computing phonon dispersion along BZ path 3d (small displacement method, Phonopy) [Sun Nov  1 19:24:13 2026]
INFO: Using 12 MPI ranks (3 pools of 4) instead of 13.
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.01, 0.0, 0.0]
[Phonopy] 8 [0.007071067811865475, 0.007071067811865475, 0.0]
[Phonopy] 8 [-0.007071067811865475, -0.007071067811865475, 0.0]
[Phonopy] Reading force constants from '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/force-constants.npy'
/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/LaB6.cif-QuantumEspresso-farhie-20261101-190845 [Sun Nov  1 19:25:35 2026]
INFO: Report available at file:///var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/README.html