INFO: Reading configuration file /var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/config.toml. INFO: Using material-modelling 26.10.31 INFO: Creating lattice/cell object from /var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/B4Mo10P2.cif [Sun Nov 1 20:56:07 2026] INFO: supercell = [1 1 1] INFO: kpoints = [4 4 4] INFO: kpts_density= 1024 INFO: directory = /var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606 INFO: B4Mo10P2 Bravais lattice: BCT(a=6.00175, c=11.171); Spacegroup: C 2/m (12) INFO: Estimated ~6921 G-vectors at ecut=612.3 eV (V=1357.7 bohr^3). Max 69 MPI procs for >= 100 G-vectors/proc. INFO: Limiting MPI from 128 to 69 processes (>=100 G-vectors/proc) INFO: ecut = 45.0 Ry (612.3 eV) INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. INFO: Starting computations in file:///var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606 [Sun Nov 1 20:56:07 2026] INFO: Using calculator ESPRESSO. INFO: Using kpoint [11 11 11] INFO: Using kpoint [21 21 21] INFO: Computing ground state [Sun Nov 1 20:56:08 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. INFO: Computing electronic density of states [Sun Nov 1 20:57:52 2026] INFO: Computing electronic band structure 1d [Sun Nov 1 20:57:54 2026] INFO: Using 60 MPI ranks (15 pools of 4) instead of 69. INFO: B4Mo10P2: Ef=19.9664 eV. Gap=1.50 meV. INFO: Computing electronic band structure 3d [Sun Nov 1 21:02:18 2026] INFO: Using 66 MPI ranks (11 pools of 6) instead of 69. INFO: B4Mo10P2: Ef=20.0102 eV. Gap=0.50 meV. INFO: Computing phonon density of states (small displacement method, Phonopy) [Sun Nov 1 21:20:32 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] 0 [-0.01, 0.0, 0.0] [Phonopy] 0 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 1 [0.01, 0.0, 0.0] [Phonopy] 1 [-0.01, 0.0, 0.0] [Phonopy] 1 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 1 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 4 [0.01, 0.0, 0.0] [Phonopy] 4 [-0.01, 0.0, 0.0] [Phonopy] 4 [0.0, 0.01, 0.0] [Phonopy] 4 [0.0, -0.01, 0.0] [Phonopy] 4 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 4 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 6 [0.01, 0.0, 0.0] [Phonopy] 6 [0.0, 0.01, 0.0] [Phonopy] 6 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 9 [0.01, 0.0, 0.0] [Phonopy] 9 [-0.01, 0.0, 0.0] [Phonopy] 9 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 9 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 10 [0.01, 0.0, 0.0] [Phonopy] 10 [-0.01, 0.0, 0.0] [Phonopy] 10 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 10 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 14 [0.01, 0.0, 0.0] [Phonopy] 14 [-0.01, 0.0, 0.0] [Phonopy] 14 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] Computing force constants. [Phonopy] 27 displaced supercells to compute (0 already done). INFO: Estimated ~6921 G-vectors at ecut=612.3 eV (V=1357.7 bohr^3). Max 69 MPI procs for >= 100 G-vectors/proc. [Phonopy] Computing forces with 1 concurrent jobs of 69 MPI ranks each. kpts=(4, 4, 4) [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0000.npy' [Sun Nov 1 21:20:32 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0001.npy' [Sun Nov 1 21:21:25 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0002.npy' [Sun Nov 1 21:22:14 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0003.npy' [Sun Nov 1 21:23:04 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0004.npy' [Sun Nov 1 21:23:52 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0005.npy' [Sun Nov 1 21:24:43 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0006.npy' [Sun Nov 1 21:26:28 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0007.npy' [Sun Nov 1 21:27:00 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0008.npy' [Sun Nov 1 21:27:47 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0009.npy' [Sun Nov 1 21:28:35 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0010.npy' [Sun Nov 1 21:29:27 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0011.npy' [Sun Nov 1 21:30:15 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0012.npy' [Sun Nov 1 21:31:05 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0013.npy' [Sun Nov 1 21:31:55 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0014.npy' [Sun Nov 1 21:32:48 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0015.npy' [Sun Nov 1 21:33:39 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0016.npy' [Sun Nov 1 21:34:28 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0017.npy' [Sun Nov 1 21:35:17 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0018.npy' [Sun Nov 1 21:36:06 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0019.npy' [Sun Nov 1 21:36:43 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0020.npy' [Sun Nov 1 21:37:21 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0021.npy' [Sun Nov 1 21:38:07 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0022.npy' [Sun Nov 1 21:38:58 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0023.npy' [Sun Nov 1 21:39:35 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0024.npy' [Sun Nov 1 21:40:13 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0025.npy' [Sun Nov 1 21:41:06 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Computing '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-sets/sc-0026.npy' [Sun Nov 1 21:41:55 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Building force constants matrix. Max drift of force constants: 1.596384 (zz) -0.000000 (zz) Max drift after symmetrization by translation: 0.000000 (xx) 0.000000 (xx) [Phonopy] Writing force constants to '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/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: 2.12137 THz 8.77329 meV [Phonopy] 5: 3.72465 THz 15.40393 meV [Phonopy] 6: 3.73468 THz 15.44540 meV [Phonopy] 7: 4.14921 THz 17.15974 meV [Phonopy] 8: 4.26012 THz 17.61843 meV [Phonopy] 9: 4.35409 THz 18.00705 meV [Phonopy] 10: 4.35943 THz 18.02916 meV [Phonopy] 11: 4.52101 THz 18.69740 meV [Phonopy] 12: 4.57475 THz 18.91964 meV [Phonopy] 13: 4.63032 THz 19.14945 meV [Phonopy] 14: 4.66347 THz 19.28655 meV [Phonopy] 15: 4.92529 THz 20.36937 meV [Phonopy] 16: 4.94160 THz 20.43679 meV [Phonopy] 17: 4.94637 THz 20.45654 meV [Phonopy] 18: 4.97619 THz 20.57985 meV [Phonopy] 19: 5.54942 THz 22.95053 meV [Phonopy] 20: 5.55106 THz 22.95731 meV [Phonopy] 21: 5.60806 THz 23.19308 meV [Phonopy] 22: 5.80607 THz 24.01198 meV [Phonopy] 23: 5.85166 THz 24.20052 meV [Phonopy] 24: 6.17960 THz 25.55678 meV [Phonopy] 25: 6.20297 THz 25.65343 meV [Phonopy] 26: 6.70002 THz 27.70906 meV [Phonopy] 27: 6.70427 THz 27.72663 meV [Phonopy] 28: 6.78392 THz 28.05601 meV [Phonopy] 29: 7.28297 THz 30.11992 meV [Phonopy] 30: 7.29562 THz 30.17223 meV [Phonopy] 31: 8.09356 THz 33.47226 meV [Phonopy] 32: 8.59910 THz 35.56302 meV [Phonopy] 33: 10.44755 THz 43.20759 meV [Phonopy] 34: 10.51502 THz 43.48659 meV [Phonopy] 35: 10.58503 THz 43.77613 meV [Phonopy] 36: 10.59794 THz 43.82952 meV [Phonopy] 37: 13.34037 THz 55.17129 meV [Phonopy] 38: 13.95833 THz 57.72700 meV [Phonopy] 39: 13.98602 THz 57.84152 meV [Phonopy] 40: 14.00833 THz 57.93375 meV [Phonopy] 41: 15.11593 THz 62.51443 meV [Phonopy] 42: 15.39626 THz 63.67377 meV [Phonopy] 43: 15.45655 THz 63.92314 meV [Phonopy] 44: 15.55869 THz 64.34552 meV [Phonopy] 45: 16.91195 THz 69.94215 meV [Phonopy] 46: 16.91744 THz 69.96488 meV [Phonopy] 47: 17.03774 THz 70.46238 meV [Phonopy] 48: 17.45894 THz 72.20435 meV INFO: Computing phonon dispersion along BZ path 1d (small displacement method, Phonopy) [Sun Nov 1 21:42:46 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] 0 [-0.01, 0.0, 0.0] [Phonopy] 0 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 1 [0.01, 0.0, 0.0] [Phonopy] 1 [-0.01, 0.0, 0.0] [Phonopy] 1 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 1 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 4 [0.01, 0.0, 0.0] [Phonopy] 4 [-0.01, 0.0, 0.0] [Phonopy] 4 [0.0, 0.01, 0.0] [Phonopy] 4 [0.0, -0.01, 0.0] [Phonopy] 4 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 4 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 6 [0.01, 0.0, 0.0] [Phonopy] 6 [0.0, 0.01, 0.0] [Phonopy] 6 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 9 [0.01, 0.0, 0.0] [Phonopy] 9 [-0.01, 0.0, 0.0] [Phonopy] 9 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 9 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 10 [0.01, 0.0, 0.0] [Phonopy] 10 [-0.01, 0.0, 0.0] [Phonopy] 10 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 10 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 14 [0.01, 0.0, 0.0] [Phonopy] 14 [-0.01, 0.0, 0.0] [Phonopy] 14 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] Reading force constants from '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/force-constants.npy' INFO: Computing phonon dispersion along BZ path 3d (small displacement method, Phonopy) [Sun Nov 1 21:42:55 2026] INFO: Using 64 MPI ranks (16 pools of 4) instead of 69. [Phonopy] Atomic displacements: [Phonopy] 0 [0.01, 0.0, 0.0] [Phonopy] 0 [-0.01, 0.0, 0.0] [Phonopy] 0 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 1 [0.01, 0.0, 0.0] [Phonopy] 1 [-0.01, 0.0, 0.0] [Phonopy] 1 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 1 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 4 [0.01, 0.0, 0.0] [Phonopy] 4 [-0.01, 0.0, 0.0] [Phonopy] 4 [0.0, 0.01, 0.0] [Phonopy] 4 [0.0, -0.01, 0.0] [Phonopy] 4 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 4 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 6 [0.01, 0.0, 0.0] [Phonopy] 6 [0.0, 0.01, 0.0] [Phonopy] 6 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 9 [0.01, 0.0, 0.0] [Phonopy] 9 [-0.01, 0.0, 0.0] [Phonopy] 9 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 9 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 10 [0.01, 0.0, 0.0] [Phonopy] 10 [-0.01, 0.0, 0.0] [Phonopy] 10 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] 10 [0.004277838547850163, 0.004277838547850163, -0.007962423922214544] [Phonopy] 14 [0.01, 0.0, 0.0] [Phonopy] 14 [-0.01, 0.0, 0.0] [Phonopy] 14 [-0.004277838547850163, -0.004277838547850163, 0.007962423922214544] [Phonopy] Reading force constants from '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/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/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606 [Sun Nov 1 21:44:22 2026] INFO: Report available at file:///var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/README.html