----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:06:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.128271240000000 3.128271240000000 b 3.128271240000000 0.000000000000000 3.128271240000000 c 3.128271240000000 3.128271240000000 0.000000000000000 Atomic positions (fractional): *1 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 *2 Tc 0.75000000000000 0.75000000000000 0.75000000000000 98.000 3 Tc 0.25000000000000 0.25000000000000 0.25000000000000 98.000 *4 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.256542480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.256542480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.256542480000000 Atomic positions (fractional): *1 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 1 3 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 1 4 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 1 *5 Tc 0.25000000000000 0.25000000000000 0.75000000000000 98.000 > 2 6 Tc 0.25000000000000 0.75000000000000 0.75000000000000 98.000 > 3 7 Tc 0.25000000000000 0.75000000000000 0.25000000000000 98.000 > 2 8 Tc 0.25000000000000 0.25000000000000 0.25000000000000 98.000 > 3 9 Tc 0.75000000000000 0.25000000000000 0.25000000000000 98.000 > 2 10 Tc 0.75000000000000 0.75000000000000 0.25000000000000 98.000 > 3 11 Tc 0.75000000000000 0.75000000000000 0.75000000000000 98.000 > 2 12 Tc 0.75000000000000 0.25000000000000 0.75000000000000 98.000 > 3 *13 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 > 4 14 W 0.00000000000000 0.50000000000000 0.50000000000000 183.840 > 4 15 W 0.50000000000000 0.00000000000000 0.50000000000000 183.840 > 4 16 W 0.50000000000000 0.50000000000000 0.00000000000000 183.840 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.513084960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.513084960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.513084960000000 Atomic positions (fractional): *1 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 5 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 6 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 7 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 8 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 9 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 1 10 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 1 11 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 1 12 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 1 13 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 1 14 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 1 15 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 1 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 1 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 1 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 1 25 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 26 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 27 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 28 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 29 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 30 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 31 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 *33 Tc 0.12500000000000 0.12500000000000 0.37500000000000 98.000 > 2 34 Tc 0.62500000000000 0.12500000000000 0.37500000000000 98.000 > 2 35 Tc 0.12500000000000 0.62500000000000 0.37500000000000 98.000 > 2 36 Tc 0.62500000000000 0.62500000000000 0.37500000000000 98.000 > 2 37 Tc 0.12500000000000 0.12500000000000 0.87500000000000 98.000 > 2 38 Tc 0.62500000000000 0.12500000000000 0.87500000000000 98.000 > 2 39 Tc 0.12500000000000 0.62500000000000 0.87500000000000 98.000 > 2 40 Tc 0.62500000000000 0.62500000000000 0.87500000000000 98.000 > 2 41 Tc 0.12500000000000 0.37500000000000 0.37500000000000 98.000 > 3 42 Tc 0.62500000000000 0.37500000000000 0.37500000000000 98.000 > 3 43 Tc 0.12500000000000 0.87500000000000 0.37500000000000 98.000 > 3 44 Tc 0.62500000000000 0.87500000000000 0.37500000000000 98.000 > 3 45 Tc 0.12500000000000 0.37500000000000 0.87500000000000 98.000 > 3 46 Tc 0.62500000000000 0.37500000000000 0.87500000000000 98.000 > 3 47 Tc 0.12500000000000 0.87500000000000 0.87500000000000 98.000 > 3 48 Tc 0.62500000000000 0.87500000000000 0.87500000000000 98.000 > 3 49 Tc 0.12500000000000 0.37500000000000 0.12500000000000 98.000 > 2 50 Tc 0.62500000000000 0.37500000000000 0.12500000000000 98.000 > 2 51 Tc 0.12500000000000 0.87500000000000 0.12500000000000 98.000 > 2 52 Tc 0.62500000000000 0.87500000000000 0.12500000000000 98.000 > 2 53 Tc 0.12500000000000 0.37500000000000 0.62500000000000 98.000 > 2 54 Tc 0.62500000000000 0.37500000000000 0.62500000000000 98.000 > 2 55 Tc 0.12500000000000 0.87500000000000 0.62500000000000 98.000 > 2 56 Tc 0.62500000000000 0.87500000000000 0.62500000000000 98.000 > 2 57 Tc 0.12500000000000 0.12500000000000 0.12500000000000 98.000 > 3 58 Tc 0.62500000000000 0.12500000000000 0.12500000000000 98.000 > 3 59 Tc 0.12500000000000 0.62500000000000 0.12500000000000 98.000 > 3 60 Tc 0.62500000000000 0.62500000000000 0.12500000000000 98.000 > 3 61 Tc 0.12500000000000 0.12500000000000 0.62500000000000 98.000 > 3 62 Tc 0.62500000000000 0.12500000000000 0.62500000000000 98.000 > 3 63 Tc 0.12500000000000 0.62500000000000 0.62500000000000 98.000 > 3 64 Tc 0.62500000000000 0.62500000000000 0.62500000000000 98.000 > 3 65 Tc 0.37500000000000 0.12500000000000 0.12500000000000 98.000 > 2 66 Tc 0.87500000000000 0.12500000000000 0.12500000000000 98.000 > 2 67 Tc 0.37500000000000 0.62500000000000 0.12500000000000 98.000 > 2 68 Tc 0.87500000000000 0.62500000000000 0.12500000000000 98.000 > 2 69 Tc 0.37500000000000 0.12500000000000 0.62500000000000 98.000 > 2 70 Tc 0.87500000000000 0.12500000000000 0.62500000000000 98.000 > 2 71 Tc 0.37500000000000 0.62500000000000 0.62500000000000 98.000 > 2 72 Tc 0.87500000000000 0.62500000000000 0.62500000000000 98.000 > 2 73 Tc 0.37500000000000 0.37500000000000 0.12500000000000 98.000 > 3 74 Tc 0.87500000000000 0.37500000000000 0.12500000000000 98.000 > 3 75 Tc 0.37500000000000 0.87500000000000 0.12500000000000 98.000 > 3 76 Tc 0.87500000000000 0.87500000000000 0.12500000000000 98.000 > 3 77 Tc 0.37500000000000 0.37500000000000 0.62500000000000 98.000 > 3 78 Tc 0.87500000000000 0.37500000000000 0.62500000000000 98.000 > 3 79 Tc 0.37500000000000 0.87500000000000 0.62500000000000 98.000 > 3 80 Tc 0.87500000000000 0.87500000000000 0.62500000000000 98.000 > 3 81 Tc 0.37500000000000 0.37500000000000 0.37500000000000 98.000 > 2 82 Tc 0.87500000000000 0.37500000000000 0.37500000000000 98.000 > 2 83 Tc 0.37500000000000 0.87500000000000 0.37500000000000 98.000 > 2 84 Tc 0.87500000000000 0.87500000000000 0.37500000000000 98.000 > 2 85 Tc 0.37500000000000 0.37500000000000 0.87500000000000 98.000 > 2 86 Tc 0.87500000000000 0.37500000000000 0.87500000000000 98.000 > 2 87 Tc 0.37500000000000 0.87500000000000 0.87500000000000 98.000 > 2 88 Tc 0.87500000000000 0.87500000000000 0.87500000000000 98.000 > 2 89 Tc 0.37500000000000 0.12500000000000 0.37500000000000 98.000 > 3 90 Tc 0.87500000000000 0.12500000000000 0.37500000000000 98.000 > 3 91 Tc 0.37500000000000 0.62500000000000 0.37500000000000 98.000 > 3 92 Tc 0.87500000000000 0.62500000000000 0.37500000000000 98.000 > 3 93 Tc 0.37500000000000 0.12500000000000 0.87500000000000 98.000 > 3 94 Tc 0.87500000000000 0.12500000000000 0.87500000000000 98.000 > 3 95 Tc 0.37500000000000 0.62500000000000 0.87500000000000 98.000 > 3 96 Tc 0.87500000000000 0.62500000000000 0.87500000000000 98.000 > 3 *97 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 > 4 98 W 0.50000000000000 0.00000000000000 0.00000000000000 183.840 > 4 99 W 0.00000000000000 0.50000000000000 0.00000000000000 183.840 > 4 100 W 0.50000000000000 0.50000000000000 0.00000000000000 183.840 > 4 101 W 0.00000000000000 0.00000000000000 0.50000000000000 183.840 > 4 102 W 0.50000000000000 0.00000000000000 0.50000000000000 183.840 > 4 103 W 0.00000000000000 0.50000000000000 0.50000000000000 183.840 > 4 104 W 0.50000000000000 0.50000000000000 0.50000000000000 183.840 > 4 105 W 0.00000000000000 0.25000000000000 0.25000000000000 183.840 > 4 106 W 0.50000000000000 0.25000000000000 0.25000000000000 183.840 > 4 107 W 0.00000000000000 0.75000000000000 0.25000000000000 183.840 > 4 108 W 0.50000000000000 0.75000000000000 0.25000000000000 183.840 > 4 109 W 0.00000000000000 0.25000000000000 0.75000000000000 183.840 > 4 110 W 0.50000000000000 0.25000000000000 0.75000000000000 183.840 > 4 111 W 0.00000000000000 0.75000000000000 0.75000000000000 183.840 > 4 112 W 0.50000000000000 0.75000000000000 0.75000000000000 183.840 > 4 113 W 0.25000000000000 0.00000000000000 0.25000000000000 183.840 > 4 114 W 0.75000000000000 0.00000000000000 0.25000000000000 183.840 > 4 115 W 0.25000000000000 0.50000000000000 0.25000000000000 183.840 > 4 116 W 0.75000000000000 0.50000000000000 0.25000000000000 183.840 > 4 117 W 0.25000000000000 0.00000000000000 0.75000000000000 183.840 > 4 118 W 0.75000000000000 0.00000000000000 0.75000000000000 183.840 > 4 119 W 0.25000000000000 0.50000000000000 0.75000000000000 183.840 > 4 120 W 0.75000000000000 0.50000000000000 0.75000000000000 183.840 > 4 121 W 0.25000000000000 0.25000000000000 0.00000000000000 183.840 > 4 122 W 0.75000000000000 0.25000000000000 0.00000000000000 183.840 > 4 123 W 0.25000000000000 0.75000000000000 0.00000000000000 183.840 > 4 124 W 0.75000000000000 0.75000000000000 0.00000000000000 183.840 > 4 125 W 0.25000000000000 0.25000000000000 0.50000000000000 183.840 > 4 126 W 0.75000000000000 0.25000000000000 0.50000000000000 183.840 > 4 127 W 0.25000000000000 0.75000000000000 0.50000000000000 183.840 > 4 128 W 0.75000000000000 0.75000000000000 0.50000000000000 183.840 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 150.2711056 0.0000000 0.0000000 0.0000000 150.2711056 0.0000000 0.0000000 0.0000000 150.2711056 -------------------------- Born effective charges -------------------------- 1 Sc 2.3842443 0.0000000 0.0000000 0.0000000 2.3842443 0.0000000 0.0000000 0.0000000 2.3842443 2 Tc -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 3 Tc -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 4 W 5.2783860 0.0000000 0.0000000 0.0000000 5.2783860 0.0000000 0.0000000 0.0000000 5.2783860 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.036 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:06:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:06:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.128271240000000 3.128271240000000 b 3.128271240000000 0.000000000000000 3.128271240000000 c 3.128271240000000 3.128271240000000 0.000000000000000 Atomic positions (fractional): 1 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 2 Tc 0.75000000000000 0.75000000000000 0.75000000000000 98.000 3 Tc 0.25000000000000 0.25000000000000 0.25000000000000 98.000 4 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.513084960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.513084960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.513084960000000 Atomic positions (fractional): 1 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 5 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 6 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 7 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 8 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 9 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 1 10 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 1 11 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 1 12 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 1 13 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 1 14 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 1 15 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 1 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 1 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 1 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 1 25 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 26 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 27 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 28 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 29 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 30 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 31 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 33 Tc 0.12500000000000 0.12500000000000 0.37500000000000 98.000 > 33 34 Tc 0.62500000000000 0.12500000000000 0.37500000000000 98.000 > 33 35 Tc 0.12500000000000 0.62500000000000 0.37500000000000 98.000 > 33 36 Tc 0.62500000000000 0.62500000000000 0.37500000000000 98.000 > 33 37 Tc 0.12500000000000 0.12500000000000 0.87500000000000 98.000 > 33 38 Tc 0.62500000000000 0.12500000000000 0.87500000000000 98.000 > 33 39 Tc 0.12500000000000 0.62500000000000 0.87500000000000 98.000 > 33 40 Tc 0.62500000000000 0.62500000000000 0.87500000000000 98.000 > 33 41 Tc 0.12500000000000 0.37500000000000 0.37500000000000 98.000 > 41 42 Tc 0.62500000000000 0.37500000000000 0.37500000000000 98.000 > 41 43 Tc 0.12500000000000 0.87500000000000 0.37500000000000 98.000 > 41 44 Tc 0.62500000000000 0.87500000000000 0.37500000000000 98.000 > 41 45 Tc 0.12500000000000 0.37500000000000 0.87500000000000 98.000 > 41 46 Tc 0.62500000000000 0.37500000000000 0.87500000000000 98.000 > 41 47 Tc 0.12500000000000 0.87500000000000 0.87500000000000 98.000 > 41 48 Tc 0.62500000000000 0.87500000000000 0.87500000000000 98.000 > 41 49 Tc 0.12500000000000 0.37500000000000 0.12500000000000 98.000 > 33 50 Tc 0.62500000000000 0.37500000000000 0.12500000000000 98.000 > 33 51 Tc 0.12500000000000 0.87500000000000 0.12500000000000 98.000 > 33 52 Tc 0.62500000000000 0.87500000000000 0.12500000000000 98.000 > 33 53 Tc 0.12500000000000 0.37500000000000 0.62500000000000 98.000 > 33 54 Tc 0.62500000000000 0.37500000000000 0.62500000000000 98.000 > 33 55 Tc 0.12500000000000 0.87500000000000 0.62500000000000 98.000 > 33 56 Tc 0.62500000000000 0.87500000000000 0.62500000000000 98.000 > 33 57 Tc 0.12500000000000 0.12500000000000 0.12500000000000 98.000 > 41 58 Tc 0.62500000000000 0.12500000000000 0.12500000000000 98.000 > 41 59 Tc 0.12500000000000 0.62500000000000 0.12500000000000 98.000 > 41 60 Tc 0.62500000000000 0.62500000000000 0.12500000000000 98.000 > 41 61 Tc 0.12500000000000 0.12500000000000 0.62500000000000 98.000 > 41 62 Tc 0.62500000000000 0.12500000000000 0.62500000000000 98.000 > 41 63 Tc 0.12500000000000 0.62500000000000 0.62500000000000 98.000 > 41 64 Tc 0.62500000000000 0.62500000000000 0.62500000000000 98.000 > 41 65 Tc 0.37500000000000 0.12500000000000 0.12500000000000 98.000 > 33 66 Tc 0.87500000000000 0.12500000000000 0.12500000000000 98.000 > 33 67 Tc 0.37500000000000 0.62500000000000 0.12500000000000 98.000 > 33 68 Tc 0.87500000000000 0.62500000000000 0.12500000000000 98.000 > 33 69 Tc 0.37500000000000 0.12500000000000 0.62500000000000 98.000 > 33 70 Tc 0.87500000000000 0.12500000000000 0.62500000000000 98.000 > 33 71 Tc 0.37500000000000 0.62500000000000 0.62500000000000 98.000 > 33 72 Tc 0.87500000000000 0.62500000000000 0.62500000000000 98.000 > 33 73 Tc 0.37500000000000 0.37500000000000 0.12500000000000 98.000 > 41 74 Tc 0.87500000000000 0.37500000000000 0.12500000000000 98.000 > 41 75 Tc 0.37500000000000 0.87500000000000 0.12500000000000 98.000 > 41 76 Tc 0.87500000000000 0.87500000000000 0.12500000000000 98.000 > 41 77 Tc 0.37500000000000 0.37500000000000 0.62500000000000 98.000 > 41 78 Tc 0.87500000000000 0.37500000000000 0.62500000000000 98.000 > 41 79 Tc 0.37500000000000 0.87500000000000 0.62500000000000 98.000 > 41 80 Tc 0.87500000000000 0.87500000000000 0.62500000000000 98.000 > 41 81 Tc 0.37500000000000 0.37500000000000 0.37500000000000 98.000 > 33 82 Tc 0.87500000000000 0.37500000000000 0.37500000000000 98.000 > 33 83 Tc 0.37500000000000 0.87500000000000 0.37500000000000 98.000 > 33 84 Tc 0.87500000000000 0.87500000000000 0.37500000000000 98.000 > 33 85 Tc 0.37500000000000 0.37500000000000 0.87500000000000 98.000 > 33 86 Tc 0.87500000000000 0.37500000000000 0.87500000000000 98.000 > 33 87 Tc 0.37500000000000 0.87500000000000 0.87500000000000 98.000 > 33 88 Tc 0.87500000000000 0.87500000000000 0.87500000000000 98.000 > 33 89 Tc 0.37500000000000 0.12500000000000 0.37500000000000 98.000 > 41 90 Tc 0.87500000000000 0.12500000000000 0.37500000000000 98.000 > 41 91 Tc 0.37500000000000 0.62500000000000 0.37500000000000 98.000 > 41 92 Tc 0.87500000000000 0.62500000000000 0.37500000000000 98.000 > 41 93 Tc 0.37500000000000 0.12500000000000 0.87500000000000 98.000 > 41 94 Tc 0.87500000000000 0.12500000000000 0.87500000000000 98.000 > 41 95 Tc 0.37500000000000 0.62500000000000 0.87500000000000 98.000 > 41 96 Tc 0.87500000000000 0.62500000000000 0.87500000000000 98.000 > 41 97 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 > 97 98 W 0.50000000000000 0.00000000000000 0.00000000000000 183.840 > 97 99 W 0.00000000000000 0.50000000000000 0.00000000000000 183.840 > 97 100 W 0.50000000000000 0.50000000000000 0.00000000000000 183.840 > 97 101 W 0.00000000000000 0.00000000000000 0.50000000000000 183.840 > 97 102 W 0.50000000000000 0.00000000000000 0.50000000000000 183.840 > 97 103 W 0.00000000000000 0.50000000000000 0.50000000000000 183.840 > 97 104 W 0.50000000000000 0.50000000000000 0.50000000000000 183.840 > 97 105 W 0.00000000000000 0.25000000000000 0.25000000000000 183.840 > 97 106 W 0.50000000000000 0.25000000000000 0.25000000000000 183.840 > 97 107 W 0.00000000000000 0.75000000000000 0.25000000000000 183.840 > 97 108 W 0.50000000000000 0.75000000000000 0.25000000000000 183.840 > 97 109 W 0.00000000000000 0.25000000000000 0.75000000000000 183.840 > 97 110 W 0.50000000000000 0.25000000000000 0.75000000000000 183.840 > 97 111 W 0.00000000000000 0.75000000000000 0.75000000000000 183.840 > 97 112 W 0.50000000000000 0.75000000000000 0.75000000000000 183.840 > 97 113 W 0.25000000000000 0.00000000000000 0.25000000000000 183.840 > 97 114 W 0.75000000000000 0.00000000000000 0.25000000000000 183.840 > 97 115 W 0.25000000000000 0.50000000000000 0.25000000000000 183.840 > 97 116 W 0.75000000000000 0.50000000000000 0.25000000000000 183.840 > 97 117 W 0.25000000000000 0.00000000000000 0.75000000000000 183.840 > 97 118 W 0.75000000000000 0.00000000000000 0.75000000000000 183.840 > 97 119 W 0.25000000000000 0.50000000000000 0.75000000000000 183.840 > 97 120 W 0.75000000000000 0.50000000000000 0.75000000000000 183.840 > 97 121 W 0.25000000000000 0.25000000000000 0.00000000000000 183.840 > 97 122 W 0.75000000000000 0.25000000000000 0.00000000000000 183.840 > 97 123 W 0.25000000000000 0.75000000000000 0.00000000000000 183.840 > 97 124 W 0.75000000000000 0.75000000000000 0.00000000000000 183.840 > 97 125 W 0.25000000000000 0.25000000000000 0.50000000000000 183.840 > 97 126 W 0.75000000000000 0.25000000000000 0.50000000000000 183.840 > 97 127 W 0.25000000000000 0.75000000000000 0.50000000000000 183.840 > 97 128 W 0.75000000000000 0.75000000000000 0.50000000000000 183.840 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 150.2711056 0.0000000 0.0000000 0.0000000 150.2711056 0.0000000 0.0000000 0.0000000 150.2711056 -------------------------- Born effective charges -------------------------- 1 Sc 2.3842443 0.0000000 0.0000000 0.0000000 2.3842443 0.0000000 0.0000000 0.0000000 2.3842443 2 Tc -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 3 Tc -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 4 W 5.2783860 0.0000000 0.0000000 0.0000000 5.2783860 0.0000000 0.0000000 0.0000000 5.2783860 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000007 (xxx) 0.00000007 (xxx) 0.00000007 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:06:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:06:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.128271240000000 3.128271240000000 b 3.128271240000000 0.000000000000000 3.128271240000000 c 3.128271240000000 3.128271240000000 0.000000000000000 Atomic positions (fractional): 1 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 2 Tc 0.75000000000000 0.75000000000000 0.75000000000000 98.000 3 Tc 0.25000000000000 0.25000000000000 0.25000000000000 98.000 4 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.513084960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.513084960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.513084960000000 Atomic positions (fractional): 1 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 5 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 6 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 7 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 8 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 9 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 1 10 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 1 11 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 1 12 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 1 13 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 1 14 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 1 15 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 1 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 1 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 1 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 1 25 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 26 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 27 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 28 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 29 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 30 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 31 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 33 Tc 0.12500000000000 0.12500000000000 0.37500000000000 98.000 > 33 34 Tc 0.62500000000000 0.12500000000000 0.37500000000000 98.000 > 33 35 Tc 0.12500000000000 0.62500000000000 0.37500000000000 98.000 > 33 36 Tc 0.62500000000000 0.62500000000000 0.37500000000000 98.000 > 33 37 Tc 0.12500000000000 0.12500000000000 0.87500000000000 98.000 > 33 38 Tc 0.62500000000000 0.12500000000000 0.87500000000000 98.000 > 33 39 Tc 0.12500000000000 0.62500000000000 0.87500000000000 98.000 > 33 40 Tc 0.62500000000000 0.62500000000000 0.87500000000000 98.000 > 33 41 Tc 0.12500000000000 0.37500000000000 0.37500000000000 98.000 > 41 42 Tc 0.62500000000000 0.37500000000000 0.37500000000000 98.000 > 41 43 Tc 0.12500000000000 0.87500000000000 0.37500000000000 98.000 > 41 44 Tc 0.62500000000000 0.87500000000000 0.37500000000000 98.000 > 41 45 Tc 0.12500000000000 0.37500000000000 0.87500000000000 98.000 > 41 46 Tc 0.62500000000000 0.37500000000000 0.87500000000000 98.000 > 41 47 Tc 0.12500000000000 0.87500000000000 0.87500000000000 98.000 > 41 48 Tc 0.62500000000000 0.87500000000000 0.87500000000000 98.000 > 41 49 Tc 0.12500000000000 0.37500000000000 0.12500000000000 98.000 > 33 50 Tc 0.62500000000000 0.37500000000000 0.12500000000000 98.000 > 33 51 Tc 0.12500000000000 0.87500000000000 0.12500000000000 98.000 > 33 52 Tc 0.62500000000000 0.87500000000000 0.12500000000000 98.000 > 33 53 Tc 0.12500000000000 0.37500000000000 0.62500000000000 98.000 > 33 54 Tc 0.62500000000000 0.37500000000000 0.62500000000000 98.000 > 33 55 Tc 0.12500000000000 0.87500000000000 0.62500000000000 98.000 > 33 56 Tc 0.62500000000000 0.87500000000000 0.62500000000000 98.000 > 33 57 Tc 0.12500000000000 0.12500000000000 0.12500000000000 98.000 > 41 58 Tc 0.62500000000000 0.12500000000000 0.12500000000000 98.000 > 41 59 Tc 0.12500000000000 0.62500000000000 0.12500000000000 98.000 > 41 60 Tc 0.62500000000000 0.62500000000000 0.12500000000000 98.000 > 41 61 Tc 0.12500000000000 0.12500000000000 0.62500000000000 98.000 > 41 62 Tc 0.62500000000000 0.12500000000000 0.62500000000000 98.000 > 41 63 Tc 0.12500000000000 0.62500000000000 0.62500000000000 98.000 > 41 64 Tc 0.62500000000000 0.62500000000000 0.62500000000000 98.000 > 41 65 Tc 0.37500000000000 0.12500000000000 0.12500000000000 98.000 > 33 66 Tc 0.87500000000000 0.12500000000000 0.12500000000000 98.000 > 33 67 Tc 0.37500000000000 0.62500000000000 0.12500000000000 98.000 > 33 68 Tc 0.87500000000000 0.62500000000000 0.12500000000000 98.000 > 33 69 Tc 0.37500000000000 0.12500000000000 0.62500000000000 98.000 > 33 70 Tc 0.87500000000000 0.12500000000000 0.62500000000000 98.000 > 33 71 Tc 0.37500000000000 0.62500000000000 0.62500000000000 98.000 > 33 72 Tc 0.87500000000000 0.62500000000000 0.62500000000000 98.000 > 33 73 Tc 0.37500000000000 0.37500000000000 0.12500000000000 98.000 > 41 74 Tc 0.87500000000000 0.37500000000000 0.12500000000000 98.000 > 41 75 Tc 0.37500000000000 0.87500000000000 0.12500000000000 98.000 > 41 76 Tc 0.87500000000000 0.87500000000000 0.12500000000000 98.000 > 41 77 Tc 0.37500000000000 0.37500000000000 0.62500000000000 98.000 > 41 78 Tc 0.87500000000000 0.37500000000000 0.62500000000000 98.000 > 41 79 Tc 0.37500000000000 0.87500000000000 0.62500000000000 98.000 > 41 80 Tc 0.87500000000000 0.87500000000000 0.62500000000000 98.000 > 41 81 Tc 0.37500000000000 0.37500000000000 0.37500000000000 98.000 > 33 82 Tc 0.87500000000000 0.37500000000000 0.37500000000000 98.000 > 33 83 Tc 0.37500000000000 0.87500000000000 0.37500000000000 98.000 > 33 84 Tc 0.87500000000000 0.87500000000000 0.37500000000000 98.000 > 33 85 Tc 0.37500000000000 0.37500000000000 0.87500000000000 98.000 > 33 86 Tc 0.87500000000000 0.37500000000000 0.87500000000000 98.000 > 33 87 Tc 0.37500000000000 0.87500000000000 0.87500000000000 98.000 > 33 88 Tc 0.87500000000000 0.87500000000000 0.87500000000000 98.000 > 33 89 Tc 0.37500000000000 0.12500000000000 0.37500000000000 98.000 > 41 90 Tc 0.87500000000000 0.12500000000000 0.37500000000000 98.000 > 41 91 Tc 0.37500000000000 0.62500000000000 0.37500000000000 98.000 > 41 92 Tc 0.87500000000000 0.62500000000000 0.37500000000000 98.000 > 41 93 Tc 0.37500000000000 0.12500000000000 0.87500000000000 98.000 > 41 94 Tc 0.87500000000000 0.12500000000000 0.87500000000000 98.000 > 41 95 Tc 0.37500000000000 0.62500000000000 0.87500000000000 98.000 > 41 96 Tc 0.87500000000000 0.62500000000000 0.87500000000000 98.000 > 41 97 W 0.00000000000000 0.00000000000000 0.00000000000000 183.840 > 97 98 W 0.50000000000000 0.00000000000000 0.00000000000000 183.840 > 97 99 W 0.00000000000000 0.50000000000000 0.00000000000000 183.840 > 97 100 W 0.50000000000000 0.50000000000000 0.00000000000000 183.840 > 97 101 W 0.00000000000000 0.00000000000000 0.50000000000000 183.840 > 97 102 W 0.50000000000000 0.00000000000000 0.50000000000000 183.840 > 97 103 W 0.00000000000000 0.50000000000000 0.50000000000000 183.840 > 97 104 W 0.50000000000000 0.50000000000000 0.50000000000000 183.840 > 97 105 W 0.00000000000000 0.25000000000000 0.25000000000000 183.840 > 97 106 W 0.50000000000000 0.25000000000000 0.25000000000000 183.840 > 97 107 W 0.00000000000000 0.75000000000000 0.25000000000000 183.840 > 97 108 W 0.50000000000000 0.75000000000000 0.25000000000000 183.840 > 97 109 W 0.00000000000000 0.25000000000000 0.75000000000000 183.840 > 97 110 W 0.50000000000000 0.25000000000000 0.75000000000000 183.840 > 97 111 W 0.00000000000000 0.75000000000000 0.75000000000000 183.840 > 97 112 W 0.50000000000000 0.75000000000000 0.75000000000000 183.840 > 97 113 W 0.25000000000000 0.00000000000000 0.25000000000000 183.840 > 97 114 W 0.75000000000000 0.00000000000000 0.25000000000000 183.840 > 97 115 W 0.25000000000000 0.50000000000000 0.25000000000000 183.840 > 97 116 W 0.75000000000000 0.50000000000000 0.25000000000000 183.840 > 97 117 W 0.25000000000000 0.00000000000000 0.75000000000000 183.840 > 97 118 W 0.75000000000000 0.00000000000000 0.75000000000000 183.840 > 97 119 W 0.25000000000000 0.50000000000000 0.75000000000000 183.840 > 97 120 W 0.75000000000000 0.50000000000000 0.75000000000000 183.840 > 97 121 W 0.25000000000000 0.25000000000000 0.00000000000000 183.840 > 97 122 W 0.75000000000000 0.25000000000000 0.00000000000000 183.840 > 97 123 W 0.25000000000000 0.75000000000000 0.00000000000000 183.840 > 97 124 W 0.75000000000000 0.75000000000000 0.00000000000000 183.840 > 97 125 W 0.25000000000000 0.25000000000000 0.50000000000000 183.840 > 97 126 W 0.75000000000000 0.25000000000000 0.50000000000000 183.840 > 97 127 W 0.25000000000000 0.75000000000000 0.50000000000000 183.840 > 97 128 W 0.75000000000000 0.75000000000000 0.50000000000000 183.840 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 150.2711056 0.0000000 0.0000000 0.0000000 150.2711056 0.0000000 0.0000000 0.0000000 150.2711056 -------------------------- Born effective charges -------------------------- 1 Sc 2.3842443 0.0000000 0.0000000 0.0000000 2.3842443 0.0000000 0.0000000 0.0000000 2.3842443 2 Tc -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 3 Tc -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 0.0000000 0.0000000 0.0000000 -3.8313151 4 W 5.2783860 0.0000000 0.0000000 0.0000000 5.2783860 0.0000000 0.0000000 0.0000000 5.2783860 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (xxx) 0.00000007 (xxx) 0.00000007 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.05, Number of G-points: 307, Lambda: 1.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------