INFO: Reading configuration file /var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/C_mp-48_conventional_standard.cif [Tue Oct 20 04:50:49 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [4 4 4]
INFO: kpts_density= 2048
INFO: directory   = /var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048
INFO: C4 Bravais lattice: HEX(a=2.46772, c=8.68504); Spacegroup: P 63/m m c (194)
INFO: Estimated ~303 G-vectors at ecut=204.1 eV (V=309.1 bohr^3). Max 3 MPI procs/pool for >= 100 G-vectors/proc.
INFO: limiting MPI from 128 to 3 processes (>=100 G-vectors/proc)
INFO: Starting computations in file:///var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048 [Tue Oct 20 04:50:49 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Tue Oct 20 04:50:50 2026]
INFO: Computing electronic density of states [Tue Oct 20 04:51:14 2026]
INFO: Computing electronic band structure 1d [Tue Oct 20 04:51:26 2026]
INFO: C4: Ef=4.9269 eV. Gap=0.80 meV.
INFO: Computing electronic band structure 3d [Tue Oct 20 04:51:40 2026]
INFO: C4: Ef=5.4706 eV. Gap=1299.30 meV.
INFO: Computing phonon density of states (small displacement method, Phonopy) [Tue Oct 20 04:52:05 2026]
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.0027331642366880023, 0.0, 0.009619241823308618]
[Phonopy] 16 [0.0027331642366880023, 0.0, 0.009619241823308618]
[Phonopy] Computing force constants.
[Phonopy] Computing '/var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/force-sets/sc-0000.npy'
[Phonopy] Computing '/var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/force-sets/sc-0001.npy'
[Phonopy] Building force constants matrix.
Max drift of force constants: 13.340373 (zz) -0.000000 (yz)
Max drift after symmetrization by translation: 0.000000 (zy) 0.000000 (zy)
[Phonopy] Writing force constants to '/var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/force-constants.npy'

[Phonopy] Phonon frequencies at Gamma:
[Phonopy]   1:  -18.20117 THz   -75.27393 meV
[Phonopy]   2:  -18.20117 THz   -75.27393 meV
[Phonopy]   3:  -13.61318 THz   -56.29955 meV
[Phonopy]   4:   -0.00000 THz    -0.00000 meV
[Phonopy]   5:   -0.00000 THz    -0.00000 meV
[Phonopy]   6:    0.00000 THz     0.00000 meV
[Phonopy]   7:   11.80025 THz    48.80188 meV
[Phonopy]   8:   34.68102 THz   143.42908 meV
[Phonopy]   9:   34.68102 THz   143.42908 meV
[Phonopy]  10:   36.78808 THz   152.14321 meV
[Phonopy]  11:   36.78808 THz   152.14321 meV
[Phonopy]  12:  143.03227 THz   591.53361 meV
INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy) [Tue Oct 20 04:57:59 2026]
[Phonopy] Atomic displacements:
[Phonopy] 0 [0.0027331642366880023, 0.0, 0.009619241823308618]
[Phonopy] 16 [0.0027331642366880023, 0.0, 0.009619241823308618]
[Phonopy] Reading force constants from '/var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/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/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048 [Tue Oct 20 04:58:17 2026]
INFO: Report available at file:///var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048/README.html