INFO: Reading configuration file /var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/config.toml.
INFO: Using material-modelling 26.10.31
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/VZn3.cif [Wed Nov  4 10:14:13 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 2048
INFO: directory   = /var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412
INFO: VZn3 Bravais lattice: CUB(a=3.78548); Spacegroup: P m -3 m (221)
INFO: Spin-polarized calculation, ferromagnetic start on 1 transition-metal atoms.  Use -s spin=off to disable.
INFO: Estimated ~1016 G-vectors at ecut=408.2 eV (V=366.1 bohr^3). Max 10 MPI procs for >= 100 G-vectors/proc.
INFO: Limiting MPI from 128 to 10 processes (>=100 G-vectors/proc)
INFO: ecut        = 30.0 Ry (408.2 eV)
INFO: Starting computations in file:///var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412 [Wed Nov  4 10:14:13 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Wed Nov  4 10:14:14 2026]
INFO: Computing electronic density of states [Wed Nov  4 10:14:36 2026]
INFO: Computing electronic band structure 1d [Wed Nov  4 10:14:38 2026]
INFO: Spin-polarized band structure: 2 spin channels merged along the band axis.
INFO: VZn3: Ef=15.2765 eV. Gap=2.90 meV.
INFO: Computing phonon density of states (small displacement method, Phonopy) [Wed Nov  4 10:17:36 2026]
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.01, 0.0, 0.0]
[Phonopy] 8 [0.007071067811865475, 0.007071067811865475, 0.0]
[Phonopy] Computing force constants.
[Phonopy] 2 displaced supercells to compute (0 already done).
INFO: Estimated ~8126 G-vectors at ecut=408.2 eV (V=2928.5 bohr^3). Max 81 MPI procs for >= 100 G-vectors/proc.
[Phonopy] Computing forces with 1 concurrent jobs of 10 MPI ranks each. kpts=(2, 2, 2)
[Phonopy] Computing '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/force-sets/sc-0000.npy' [Wed Nov  4 10:17:36 2026]
[Phonopy] Computing '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/force-sets/sc-0001.npy' [Wed Nov  4 10:21:17 2026]
[Phonopy] Building force constants matrix.
Max drift of force constants: 0.393391 (zz) -0.000000 (xx)
Max drift after symmetrization by translation: -0.000000 (xx) -0.000000 (xx)
[Phonopy] Writing force constants to '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/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:    4.61915 THz    19.10326 meV
[Phonopy]   5:    4.61915 THz    19.10326 meV
[Phonopy]   6:    4.61915 THz    19.10326 meV
[Phonopy]   7:    5.34034 THz    22.08585 meV
[Phonopy]   8:    5.34034 THz    22.08585 meV
[Phonopy]   9:    5.34034 THz    22.08585 meV
[Phonopy]  10:    8.19312 THz    33.88399 meV
[Phonopy]  11:    8.19312 THz    33.88399 meV
[Phonopy]  12:    8.19312 THz    33.88399 meV
INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy) [Wed Nov  4 10:24:48 2026]
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.01, 0.0, 0.0]
[Phonopy] 8 [0.007071067811865475, 0.007071067811865475, 0.0]
[Phonopy] Reading force constants from '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/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/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412 [Wed Nov  4 10:24:55 2026]
INFO: Report available at file:///var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/README.html