----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:13:49]------------------------- 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 3.269552595000000 3.269552595000000 b 3.269552595000000 0.000000000000000 3.269552595000000 c 3.269552595000000 3.269552595000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *4 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.539105190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.539105190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.539105190000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 5 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 7 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 *9 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 3 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 3 11 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 12 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 *13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 4 14 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 4 15 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 4 16 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.078210380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.078210380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.078210380000000 Atomic positions (fractional): *1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 2 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 2 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 2 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 2 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 2 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 2 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 2 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 2 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 2 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 2 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 2 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 2 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 2 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 2 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 2 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 2 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 2 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 2 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 2 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 2 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 2 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 2 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 2 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 2 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 2 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 2 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 2 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 2 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 2 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 2 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 2 *65 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 3 66 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 3 67 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 3 68 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 3 69 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 3 70 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 3 71 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 3 72 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 3 73 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 3 74 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 3 75 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 3 76 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 3 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 3 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 3 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 3 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 3 81 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 3 82 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 3 83 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 3 84 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 3 85 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 3 86 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 3 87 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 3 88 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 3 89 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 3 90 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 3 91 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 3 92 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 3 93 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 3 94 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 3 95 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 3 96 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 3 *97 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 4 98 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 4 99 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 4 100 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 4 101 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 4 102 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 4 103 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 4 104 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 4 105 Ge 0.00000000000000 0.25000000000000 0.25000000000000 72.640 > 4 106 Ge 0.50000000000000 0.25000000000000 0.25000000000000 72.640 > 4 107 Ge 0.00000000000000 0.75000000000000 0.25000000000000 72.640 > 4 108 Ge 0.50000000000000 0.75000000000000 0.25000000000000 72.640 > 4 109 Ge 0.00000000000000 0.25000000000000 0.75000000000000 72.640 > 4 110 Ge 0.50000000000000 0.25000000000000 0.75000000000000 72.640 > 4 111 Ge 0.00000000000000 0.75000000000000 0.75000000000000 72.640 > 4 112 Ge 0.50000000000000 0.75000000000000 0.75000000000000 72.640 > 4 113 Ge 0.25000000000000 0.00000000000000 0.25000000000000 72.640 > 4 114 Ge 0.75000000000000 0.00000000000000 0.25000000000000 72.640 > 4 115 Ge 0.25000000000000 0.50000000000000 0.25000000000000 72.640 > 4 116 Ge 0.75000000000000 0.50000000000000 0.25000000000000 72.640 > 4 117 Ge 0.25000000000000 0.00000000000000 0.75000000000000 72.640 > 4 118 Ge 0.75000000000000 0.00000000000000 0.75000000000000 72.640 > 4 119 Ge 0.25000000000000 0.50000000000000 0.75000000000000 72.640 > 4 120 Ge 0.75000000000000 0.50000000000000 0.75000000000000 72.640 > 4 121 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 4 122 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 4 123 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 4 124 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 4 125 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 4 126 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 4 127 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 4 128 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 24.3069567 0.0000000 0.0000000 0.0000000 24.3069567 0.0000000 0.0000000 0.0000000 24.3069567 -------------------------- Born effective charges -------------------------- 1 Li 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 2 Li 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 3 Ca 2.1775305 0.0000000 0.0000000 0.0000000 2.1775305 0.0000000 0.0000000 0.0000000 2.1775305 4 Ge -3.4243773 0.0000000 0.0000000 0.0000000 -3.4243773 0.0000000 0.0000000 0.0000000 -3.4243773 ---------------------------------------------------------------------------- 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: 0.034 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.037 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) 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 04:13:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:13:54]------------------------- 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 3.269552595000000 3.269552595000000 b 3.269552595000000 0.000000000000000 3.269552595000000 c 3.269552595000000 3.269552595000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.078210380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.078210380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.078210380000000 Atomic positions (fractional): 1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 9 65 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 65 66 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 65 67 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 65 68 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 65 69 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 65 70 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 65 71 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 65 72 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 65 73 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 65 74 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 65 75 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 65 76 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 65 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 65 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 65 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 65 81 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 65 82 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 65 83 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 65 84 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 65 85 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 65 86 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 65 87 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 65 88 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 65 89 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 65 90 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 65 91 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 65 92 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 65 93 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 65 94 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 65 95 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 65 96 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 65 97 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 97 98 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 97 99 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 97 100 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 97 101 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 97 102 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 97 103 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 97 104 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 97 105 Ge 0.00000000000000 0.25000000000000 0.25000000000000 72.640 > 97 106 Ge 0.50000000000000 0.25000000000000 0.25000000000000 72.640 > 97 107 Ge 0.00000000000000 0.75000000000000 0.25000000000000 72.640 > 97 108 Ge 0.50000000000000 0.75000000000000 0.25000000000000 72.640 > 97 109 Ge 0.00000000000000 0.25000000000000 0.75000000000000 72.640 > 97 110 Ge 0.50000000000000 0.25000000000000 0.75000000000000 72.640 > 97 111 Ge 0.00000000000000 0.75000000000000 0.75000000000000 72.640 > 97 112 Ge 0.50000000000000 0.75000000000000 0.75000000000000 72.640 > 97 113 Ge 0.25000000000000 0.00000000000000 0.25000000000000 72.640 > 97 114 Ge 0.75000000000000 0.00000000000000 0.25000000000000 72.640 > 97 115 Ge 0.25000000000000 0.50000000000000 0.25000000000000 72.640 > 97 116 Ge 0.75000000000000 0.50000000000000 0.25000000000000 72.640 > 97 117 Ge 0.25000000000000 0.00000000000000 0.75000000000000 72.640 > 97 118 Ge 0.75000000000000 0.00000000000000 0.75000000000000 72.640 > 97 119 Ge 0.25000000000000 0.50000000000000 0.75000000000000 72.640 > 97 120 Ge 0.75000000000000 0.50000000000000 0.75000000000000 72.640 > 97 121 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 97 122 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 97 123 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 97 124 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 97 125 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 97 126 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 97 127 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 97 128 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 24.3069567 0.0000000 0.0000000 0.0000000 24.3069567 0.0000000 0.0000000 0.0000000 24.3069567 -------------------------- Born effective charges -------------------------- 1 Li 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 2 Li 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 3 Ca 2.1775305 0.0000000 0.0000000 0.0000000 2.1775305 0.0000000 0.0000000 0.0000000 2.1775305 4 Ge -3.4243773 0.0000000 0.0000000 0.0000000 -3.4243773 0.0000000 0.0000000 0.0000000 -3.4243773 ---------------------------------------------------------------------------- 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[ 65, 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 (yyy) 0.00000007 (yyy) 0.00000007 (yyy) 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 04:13:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:13:57]------------------------- 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 3.269552595000000 3.269552595000000 b 3.269552595000000 0.000000000000000 3.269552595000000 c 3.269552595000000 3.269552595000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.078210380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.078210380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.078210380000000 Atomic positions (fractional): 1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 9 65 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 65 66 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 65 67 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 65 68 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 65 69 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 65 70 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 65 71 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 65 72 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 65 73 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 65 74 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 65 75 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 65 76 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 65 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 65 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 65 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 65 81 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 65 82 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 65 83 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 65 84 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 65 85 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 65 86 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 65 87 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 65 88 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 65 89 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 65 90 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 65 91 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 65 92 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 65 93 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 65 94 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 65 95 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 65 96 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 65 97 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 97 98 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 97 99 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 97 100 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 97 101 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 97 102 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 97 103 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 97 104 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 97 105 Ge 0.00000000000000 0.25000000000000 0.25000000000000 72.640 > 97 106 Ge 0.50000000000000 0.25000000000000 0.25000000000000 72.640 > 97 107 Ge 0.00000000000000 0.75000000000000 0.25000000000000 72.640 > 97 108 Ge 0.50000000000000 0.75000000000000 0.25000000000000 72.640 > 97 109 Ge 0.00000000000000 0.25000000000000 0.75000000000000 72.640 > 97 110 Ge 0.50000000000000 0.25000000000000 0.75000000000000 72.640 > 97 111 Ge 0.00000000000000 0.75000000000000 0.75000000000000 72.640 > 97 112 Ge 0.50000000000000 0.75000000000000 0.75000000000000 72.640 > 97 113 Ge 0.25000000000000 0.00000000000000 0.25000000000000 72.640 > 97 114 Ge 0.75000000000000 0.00000000000000 0.25000000000000 72.640 > 97 115 Ge 0.25000000000000 0.50000000000000 0.25000000000000 72.640 > 97 116 Ge 0.75000000000000 0.50000000000000 0.25000000000000 72.640 > 97 117 Ge 0.25000000000000 0.00000000000000 0.75000000000000 72.640 > 97 118 Ge 0.75000000000000 0.00000000000000 0.75000000000000 72.640 > 97 119 Ge 0.25000000000000 0.50000000000000 0.75000000000000 72.640 > 97 120 Ge 0.75000000000000 0.50000000000000 0.75000000000000 72.640 > 97 121 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 97 122 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 97 123 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 97 124 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 97 125 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 97 126 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 97 127 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 97 128 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 24.3069567 0.0000000 0.0000000 0.0000000 24.3069567 0.0000000 0.0000000 0.0000000 24.3069567 -------------------------- Born effective charges -------------------------- 1 Li 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 2 Li 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 0.0000000 0.0000000 0.0000000 0.6234234 3 Ca 2.1775305 0.0000000 0.0000000 0.0000000 2.1775305 0.0000000 0.0000000 0.0000000 2.1775305 4 Ge -3.4243773 0.0000000 0.0000000 0.0000000 -3.4243773 0.0000000 0.0000000 0.0000000 -3.4243773 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yyy) 0.00000007 (yyy) 0.00000007 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 13 13 13 ] 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: 1.01, Number of G-points: 307, Lambda: 0.52 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 10.394 ( 0.000 0.000 0.000) 0.000 10.394 ( 0.000 0.000 0.000) 0.000 10.394 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -15.991 15.991 15.991) 27.698 0.581 ( -15.991 15.991 15.991) 27.698 1.054 ( -29.576 29.576 29.576) 51.227 4.303 ( 3.157 -3.157 -3.157) 5.467 4.303 ( 3.157 -3.157 -3.157) 5.467 5.207 ( 3.760 -3.760 -3.760) 6.513 10.366 ( 1.471 -1.471 -1.471) 2.548 10.366 ( 1.471 -1.471 -1.471) 2.548 10.407 ( 1.213 -1.213 -1.213) 2.101 10.575 ( -1.170 1.170 1.170) 2.026 10.575 ( -1.170 1.170 1.170) 2.026 10.595 ( -0.744 0.744 0.744) 1.288 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -14.289 14.289 14.289) 24.750 1.117 ( -14.289 14.289 14.289) 24.750 2.070 ( -27.624 27.624 27.624) 47.847 4.155 ( 4.924 -4.924 -4.924) 8.529 4.155 ( 4.924 -4.924 -4.924) 8.529 5.031 ( 5.890 -5.890 -5.890) 10.201 10.241 ( 6.716 -6.716 -6.716) 11.633 10.300 ( 2.169 -2.169 -2.169) 3.757 10.300 ( 2.169 -2.169 -2.169) 3.757 10.630 ( -1.938 1.938 1.938) 3.357 10.630 ( -1.938 1.938 1.938) 3.357 10.749 ( -6.806 6.806 6.806) 11.788 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -12.737 12.737 12.737) 22.062 1.592 ( -12.737 12.737 12.737) 22.062 2.967 ( -22.656 22.656 22.656) 39.242 3.972 ( 5.342 -5.342 -5.342) 9.253 3.972 ( 5.342 -5.342 -5.342) 9.253 4.810 ( 6.447 -6.447 -6.447) 11.167 10.015 ( 5.195 -5.195 -5.195) 8.998 10.221 ( 2.189 -2.189 -2.189) 3.791 10.221 ( 2.189 -2.189 -2.189) 3.791 10.709 ( -2.459 2.459 2.459) 4.258 10.709 ( -2.459 2.459 2.459) 4.258 11.018 ( -7.948 7.948 7.948) 13.766 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -12.048 12.048 12.048) 20.868 2.027 ( -12.048 12.048 12.048) 20.868 3.633 ( -14.766 14.766 14.766) 25.576 3.778 ( 5.776 -5.776 -5.776) 10.004 3.778 ( 5.776 -5.776 -5.776) 10.004 4.582 ( 6.404 -6.404 -6.404) 11.092 9.921 ( -0.155 0.155 0.155) 0.269 10.152 ( 1.648 -1.648 -1.648) 2.855 10.152 ( 1.648 -1.648 -1.648) 2.855 10.798 ( -2.499 2.499 2.499) 4.328 10.798 ( -2.499 2.499 2.499) 4.328 11.281 ( -6.602 6.602 6.602) 11.435 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( -11.648 11.648 11.648) 20.175 2.446 ( -11.648 11.648 11.648) 20.175 3.553 ( 7.093 -7.093 -7.093) 12.286 3.553 ( 7.093 -7.093 -7.093) 12.286 4.013 ( -7.099 7.099 7.099) 12.296 4.368 ( 5.469 -5.469 -5.469) 9.473 10.011 ( -4.209 4.209 4.209) 7.290 10.107 ( 0.892 -0.892 -0.892) 1.545 10.107 ( 0.892 -0.892 -0.892) 1.545 10.877 ( -1.879 1.879 1.879) 3.254 10.877 ( -1.879 1.879 1.879) 3.254 11.467 ( -3.782 3.782 3.782) 6.550 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -9.188 9.188 9.188) 15.915 2.829 ( -9.188 9.188 9.188) 15.915 3.283 ( 7.496 -7.496 -7.496) 12.983 3.283 ( 7.496 -7.496 -7.496) 12.983 4.161 ( -1.502 1.502 1.502) 2.602 4.228 ( 1.847 -1.847 -1.847) 3.199 10.087 ( 0.259 -0.259 -0.259) 0.448 10.087 ( 0.259 -0.259 -0.259) 0.448 10.148 ( -2.530 2.530 2.530) 4.381 10.924 ( -0.698 0.698 0.698) 1.210 10.924 ( -0.698 0.698 0.698) 1.210 11.550 ( -1.059 1.059 1.059) 1.833 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 -0.000 31.003) 31.003 0.756 ( 0.000 -0.000 31.003) 31.003 1.098 ( 0.000 -0.000 45.420) 45.420 4.261 ( -0.000 0.000 -8.293) 8.293 4.261 ( -0.000 0.000 -8.293) 8.293 5.239 ( -0.000 0.000 -3.053) 3.053 10.357 ( -0.000 0.000 -3.262) 3.262 10.357 ( -0.000 0.000 -3.262) 3.262 10.376 ( -0.000 0.000 -1.570) 1.570 10.574 ( -0.000 0.000 -3.505) 3.505 10.597 ( 0.000 -0.000 3.707) 3.707 10.597 ( 0.000 -0.000 3.707) 3.707 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -3.243 3.243 27.709) 28.087 1.179 ( -5.655 5.655 26.573) 27.750 1.879 ( -19.097 19.097 36.763) 45.616 4.119 ( 1.968 -1.968 -11.281) 11.619 4.148 ( 0.163 -0.163 -10.467) 10.470 5.115 ( 5.994 -5.994 -4.088) 9.411 10.278 ( 3.400 -3.400 -7.671) 9.053 10.300 ( 0.685 -0.685 -4.707) 4.806 10.314 ( 2.430 -2.430 -2.672) 4.353 10.555 ( -3.057 3.057 -2.280) 4.887 10.652 ( -0.208 0.208 4.978) 4.987 10.708 ( -4.248 4.248 6.714) 9.009 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -6.131 6.131 22.561) 24.169 1.616 ( -7.031 7.031 22.006) 24.148 2.743 ( -20.724 20.724 27.819) 40.408 3.923 ( 2.486 -2.486 -12.397) 12.886 4.017 ( 1.067 -1.067 -8.875) 9.002 4.896 ( 7.558 -7.558 -5.130) 11.856 10.061 ( 5.288 -5.288 -8.037) 10.977 10.221 ( 0.733 -0.733 -5.533) 5.629 10.223 ( 2.215 -2.215 -3.386) 4.613 10.641 ( -5.020 5.020 -0.775) 7.142 10.722 ( -0.445 0.445 5.551) 5.586 10.934 ( -6.964 6.964 7.915) 12.635 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -7.241 7.241 18.764) 21.376 2.031 ( -7.785 7.785 19.277) 22.200 3.456 ( -16.160 16.160 17.870) 29.011 3.718 ( 2.552 -2.552 -12.392) 12.907 3.892 ( 2.749 -2.749 -5.135) 6.441 4.650 ( 7.376 -7.376 -6.482) 12.281 9.906 ( 0.955 -0.955 -4.057) 4.276 10.140 ( 1.395 -1.395 -3.154) 3.720 10.142 ( 0.211 -0.211 -5.800) 5.808 10.756 ( -4.556 4.556 0.707) 6.482 10.802 ( -0.729 0.729 5.582) 5.677 11.190 ( -7.111 7.111 6.210) 11.819 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -8.238 8.238 15.874) 19.690 2.440 ( -8.419 8.419 17.647) 21.289 3.505 ( 3.506 -3.506 -12.058) 13.038 3.747 ( 5.938 -5.938 -1.652) 8.559 3.912 ( -8.890 8.890 8.679) 15.277 4.403 ( 5.897 -5.897 -8.235) 11.720 9.926 ( -4.228 4.228 -0.790) 6.032 10.079 ( -0.685 0.685 -5.686) 5.768 10.092 ( 0.197 -0.197 -1.027) 1.064 10.862 ( -3.236 3.236 1.418) 4.791 10.883 ( -0.625 0.625 5.170) 5.245 11.392 ( -5.267 5.267 2.661) 7.910 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( -8.634 8.634 13.113) 17.918 2.816 ( -7.065 7.065 11.911) 15.546 3.279 ( 4.405 -4.405 -7.813) 9.992 3.542 ( 11.117 -11.117 0.933) 15.749 4.106 ( -3.159 3.159 -0.562) 4.503 4.219 ( 1.300 -1.300 -5.444) 5.746 10.000 ( -3.674 3.674 -4.659) 6.979 10.041 ( -1.575 1.575 -5.382) 5.824 10.132 ( -1.786 1.786 3.532) 4.342 10.934 ( -1.395 1.395 1.387) 2.412 10.946 ( 0.174 -0.174 4.374) 4.381 11.496 ( -2.928 2.928 -1.082) 4.279 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 5.337 -5.337 -12.137) 14.293 2.995 ( -2.285 2.285 8.492) 9.086 3.283 ( 9.155 -9.155 3.190) 13.335 3.325 ( -4.279 4.279 14.018) 15.268 4.105 ( -3.015 3.015 -5.109) 6.654 4.204 ( -0.333 0.333 -1.208) 1.296 10.019 ( -3.088 3.088 -4.659) 6.386 10.026 ( -2.260 2.260 -4.834) 5.795 10.165 ( 1.371 -1.371 -1.144) 2.251 10.957 ( 0.789 -0.789 1.321) 1.729 10.971 ( 1.570 -1.570 3.233) 3.922 11.515 ( -1.224 1.224 -3.540) 3.940 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 9.105 -9.105 -13.395) 18.580 2.798 ( 16.901 -16.901 2.504) 24.033 3.400 ( -6.737 6.737 6.642) 11.614 3.597 ( -4.213 4.213 12.676) 14.006 4.066 ( 3.540 -3.540 -6.072) 7.870 4.254 ( -6.495 6.495 -0.149) 9.187 10.034 ( -2.859 2.859 -3.838) 5.574 10.041 ( -0.377 0.377 -3.916) 3.952 10.053 ( 1.073 -1.073 -5.228) 5.443 10.929 ( 2.902 -2.902 1.397) 4.335 10.946 ( 3.079 -3.079 1.880) 4.743 11.467 ( 1.058 -1.058 -5.548) 5.746 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 10.757 -10.757 -11.898) 19.313 2.409 ( 18.866 -18.866 3.955) 26.973 3.621 ( -6.756 6.756 3.671) 10.235 3.789 ( 11.463 -11.463 -11.486) 19.868 3.809 ( -3.188 3.188 8.874) 9.954 4.455 ( -8.800 8.800 1.957) 12.598 9.916 ( 1.408 -1.408 -3.152) 3.728 10.072 ( -3.483 3.483 -2.441) 5.498 10.093 ( -3.972 3.972 -2.916) 6.329 10.861 ( 4.238 -4.238 1.636) 6.213 10.875 ( 4.093 -4.093 0.611) 5.821 11.326 ( 4.260 -4.260 -7.683) 9.764 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 12.279 -12.279 -10.096) 20.087 2.007 ( 20.133 -20.133 5.409) 28.981 3.246 ( 20.348 -20.348 -16.674) 33.258 3.814 ( -7.143 7.143 1.673) 10.239 3.968 ( -3.408 3.408 5.639) 7.418 4.692 ( -8.715 8.715 2.867) 12.654 9.945 ( -4.291 4.291 2.275) 6.482 10.140 ( -3.956 3.956 -1.066) 5.696 10.163 ( -4.380 4.380 -2.016) 6.514 10.775 ( 4.761 -4.761 1.889) 6.994 10.777 ( 4.223 -4.223 -0.232) 5.977 11.097 ( 6.635 -6.635 -8.476) 12.644 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 14.520 -14.520 -7.455) 21.845 1.577 ( 21.774 -21.774 4.755) 31.159 2.475 ( 27.864 -27.864 -15.580) 42.374 4.002 ( -7.655 7.655 0.687) 10.847 4.111 ( -4.404 4.404 3.043) 6.932 4.926 ( -8.096 8.096 2.825) 11.793 10.139 ( -7.462 7.462 4.755) 11.574 10.227 ( -3.945 3.945 -0.153) 5.581 10.247 ( -4.353 4.353 -1.347) 6.302 10.680 ( 3.521 -3.521 -0.458) 5.000 10.681 ( 4.624 -4.624 0.869) 6.597 10.845 ( 6.887 -6.887 -5.791) 11.332 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 17.044 -17.044 0.000) 24.103 1.083 ( 22.800 -22.800 0.000) 32.244 1.643 ( 32.898 -32.898 0.000) 46.524 4.180 ( -6.823 6.823 0.000) 9.649 4.238 ( -4.475 4.475 0.000) 6.329 5.119 ( -6.359 6.359 0.000) 8.993 10.313 ( -3.204 3.204 0.000) 4.531 10.330 ( -3.391 3.391 0.000) 4.795 10.338 ( -5.247 5.247 0.000) 7.421 10.588 ( 2.393 -2.393 0.000) 3.384 10.607 ( 2.359 -2.359 0.000) 3.336 10.670 ( 5.130 -5.130 0.000) 7.255 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 -0.000 26.176) 26.176 1.434 ( 0.000 -0.000 26.176) 26.176 2.108 ( 0.000 -0.000 39.823) 39.823 3.986 ( -0.000 0.000 -14.545) 14.545 3.986 ( -0.000 0.000 -14.545) 14.545 5.145 ( -0.000 0.000 -4.513) 4.513 10.233 ( -0.000 0.000 -7.374) 7.374 10.233 ( -0.000 0.000 -7.374) 7.374 10.320 ( -0.000 0.000 -3.145) 3.145 10.466 ( -0.000 0.000 -5.304) 5.304 10.721 ( 0.000 -0.000 6.685) 6.685 10.721 ( 0.000 -0.000 6.685) 6.685 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -1.662 1.662 23.291) 23.409 1.760 ( -3.213 3.213 22.066) 22.529 2.700 ( -11.786 11.786 32.030) 36.107 3.796 ( 0.799 -0.799 -15.399) 15.441 3.839 ( -2.529 2.529 -15.048) 15.467 5.019 ( 5.943 -5.943 -3.820) 9.233 10.072 ( 4.317 -4.317 -9.734) 11.491 10.136 ( -0.222 0.222 -9.261) 9.266 10.243 ( 2.489 -2.489 -3.414) 4.903 10.478 ( -5.470 5.470 -4.054) 8.733 10.802 ( 0.322 -0.322 7.504) 7.518 10.875 ( -5.227 5.227 7.348) 10.423 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( -3.616 3.616 19.970) 20.614 2.099 ( -5.536 5.536 18.074) 19.697 3.324 ( -13.395 13.395 20.513) 27.922 3.602 ( 0.859 -0.859 -13.843) 13.897 3.758 ( -4.160 4.160 -12.000) 13.364 4.800 ( 8.999 -8.999 -2.921) 13.058 9.878 ( 2.263 -2.263 -7.360) 8.026 10.034 ( -1.014 1.014 -10.267) 10.367 10.147 ( 2.128 -2.128 -2.982) 4.236 10.593 ( -7.329 7.329 -3.195) 10.847 10.882 ( 0.488 -0.488 7.726) 7.757 11.101 ( -6.521 6.521 6.080) 11.046 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -5.125 5.125 16.865) 18.357 2.447 ( -7.572 7.572 14.454) 17.989 3.431 ( 1.581 -1.581 -10.369) 10.607 3.685 ( -5.482 5.482 -5.856) 9.716 3.826 ( -7.687 7.687 7.588) 13.258 4.530 ( 10.670 -10.670 -3.617) 15.517 9.824 ( -2.541 2.541 -2.862) 4.594 9.949 ( -2.124 2.124 -10.288) 10.718 10.088 ( 0.392 -0.392 -1.092) 1.225 10.728 ( -6.936 6.936 -3.115) 10.291 10.959 ( 0.549 -0.549 7.390) 7.431 11.299 ( -5.372 5.372 2.980) 8.160 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( -6.408 6.408 14.476) 17.078 2.756 ( -6.972 6.972 5.025) 11.066 3.305 ( 2.061 -2.061 -0.780) 3.017 3.683 ( -0.495 0.495 -3.732) 3.797 4.040 ( -3.239 3.239 2.339) 5.144 4.235 ( 8.294 -8.294 -5.238) 12.846 9.871 ( -2.999 2.999 -2.882) 5.127 9.895 ( -3.179 3.179 -9.429) 10.446 10.125 ( -2.346 2.346 2.923) 4.421 10.835 ( -5.703 5.703 -3.980) 8.994 11.025 ( 0.905 -0.905 6.481) 6.606 11.414 ( -3.135 3.135 -0.350) 4.447 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( 1.615 -1.615 -10.307) 10.556 3.013 ( -6.238 6.238 13.035) 15.740 3.406 ( -3.009 3.009 13.751) 14.394 3.595 ( 8.943 -8.943 3.502) 13.123 3.957 ( 0.297 -0.297 -8.563) 8.574 4.166 ( -1.362 1.362 -1.899) 2.705 9.876 ( -3.885 3.885 -7.853) 9.585 9.891 ( -2.444 2.444 -3.899) 5.211 10.191 ( 0.611 -0.611 1.065) 1.371 10.909 ( -4.665 4.665 -3.783) 7.605 11.063 ( 1.830 -1.830 5.037) 5.663 11.447 ( -1.170 1.170 -2.197) 2.751 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 6.888 -6.888 -10.465) 14.298 3.200 ( 7.783 -7.783 8.703) 14.032 3.431 ( 3.741 -3.741 8.673) 10.159 3.652 ( -3.645 3.645 12.146) 13.195 3.960 ( -6.535 6.535 -6.889) 11.526 4.141 ( -0.056 0.056 -4.158) 4.159 9.892 ( -4.257 4.257 -5.709) 8.297 9.907 ( -3.040 3.040 -4.034) 5.896 10.096 ( 4.889 -4.889 -4.423) 8.208 10.965 ( -2.126 2.126 -0.882) 3.133 11.053 ( 3.179 -3.179 3.264) 5.555 11.421 ( 0.646 -0.646 -3.609) 3.723 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 9.773 -9.773 -7.684) 15.814 2.932 ( 18.176 -18.176 7.757) 26.850 3.566 ( -2.962 2.962 6.643) 7.854 3.840 ( -2.473 2.473 7.443) 8.223 3.892 ( 6.508 -6.508 -8.040) 12.221 4.223 ( -10.349 10.349 -2.086) 14.784 9.923 ( 2.453 -2.453 -4.750) 5.881 9.942 ( -4.478 4.478 -3.327) 7.153 9.946 ( -2.946 2.946 -3.639) 5.532 10.981 ( 1.629 -1.629 2.698) 3.548 10.991 ( 4.427 -4.427 1.569) 6.454 11.320 ( 3.198 -3.198 -6.060) 7.561 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 11.851 -11.851 -4.359) 17.317 2.572 ( 19.993 -19.993 6.885) 29.100 3.523 ( 15.689 -15.689 -8.589) 23.792 3.700 ( -4.274 4.274 2.201) 6.433 3.954 ( -2.242 2.242 3.187) 4.495 4.473 ( -11.019 11.019 0.020) 15.584 9.877 ( -2.218 2.218 -0.319) 3.154 10.007 ( -4.873 4.873 -3.054) 7.537 10.023 ( -4.606 4.606 -1.264) 6.635 10.889 ( 5.003 -5.003 0.398) 7.086 10.955 ( 4.921 -4.921 5.999) 9.188 11.132 ( 5.278 -5.278 -8.236) 11.115 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 13.628 -13.628 0.000) 19.273 2.131 ( 21.441 -21.441 0.000) 30.322 2.995 ( 23.469 -23.469 0.000) 33.191 3.838 ( -6.447 6.447 0.000) 9.117 4.036 ( -3.343 3.343 0.000) 4.728 4.724 ( -10.013 10.013 0.000) 14.161 9.997 ( -6.808 6.808 0.000) 9.629 10.107 ( -5.372 5.372 0.000) 7.598 10.124 ( -4.512 4.512 0.000) 6.381 10.775 ( 4.652 -4.652 0.000) 6.579 10.858 ( 7.889 -7.889 0.000) 11.156 10.937 ( 4.891 -4.891 0.000) 6.917 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 0.000 -0.000 17.892) 17.892 1.962 ( 0.000 -0.000 17.892) 17.892 2.945 ( 0.000 -0.000 30.787) 30.787 3.616 ( -0.000 0.000 -15.657) 15.657 3.616 ( -0.000 0.000 -15.657) 15.657 5.047 ( -0.000 0.000 -3.452) 3.452 10.006 ( -0.000 0.000 -11.871) 11.871 10.006 ( -0.000 0.000 -11.871) 11.871 10.230 ( -0.000 0.000 -4.428) 4.428 10.344 ( -0.000 0.000 -4.689) 4.689 10.900 ( 0.000 -0.000 8.183) 8.183 10.900 ( 0.000 -0.000 8.183) 8.183 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -3.299 3.299 11.910) 12.791 2.176 ( -3.138 3.138 12.476) 13.242 3.340 ( -5.380 5.380 19.767) 21.181 3.451 ( -0.186 0.186 -12.100) 12.103 3.506 ( -4.686 4.686 -9.386) 11.490 4.949 ( 5.360 -5.360 -1.801) 7.792 9.823 ( 1.981 -1.981 -11.376) 11.716 9.868 ( -1.025 1.025 -13.261) 13.340 10.155 ( 1.595 -1.595 -4.035) 4.622 10.378 ( -6.248 6.248 -4.080) 9.733 10.990 ( 0.520 -0.520 8.181) 8.214 11.047 ( -3.980 3.980 7.061) 9.030 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -6.830 6.830 5.381) 11.057 2.402 ( -6.161 6.161 7.423) 11.446 3.352 ( -0.145 0.145 -5.089) 5.093 3.467 ( -5.313 5.313 -5.962) 9.592 3.748 ( -7.142 7.142 10.986) 14.923 4.756 ( 9.736 -9.736 -0.978) 13.804 9.718 ( -2.549 2.549 -6.203) 7.175 9.752 ( -2.523 2.523 -13.175) 13.650 10.083 ( 0.818 -0.818 -2.517) 2.770 10.502 ( -7.747 7.747 -4.188) 11.730 11.068 ( 0.854 -0.854 7.671) 7.766 11.217 ( -4.506 4.506 3.838) 7.439 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -7.688 7.688 -3.037) 11.289 2.646 ( -8.980 8.980 4.188) 13.373 3.351 ( -0.373 0.373 4.915) 4.943 3.544 ( -4.819 4.819 -1.893) 7.074 3.971 ( -4.725 4.725 3.083) 7.359 4.472 ( 12.786 -12.786 -1.637) 18.156 9.682 ( -4.030 4.030 -11.630) 12.951 9.774 ( -4.314 4.314 -1.359) 6.250 10.084 ( -2.669 2.669 0.544) 3.814 10.617 ( -6.691 6.691 -5.917) 11.161 11.129 ( 1.134 -1.134 6.632) 6.823 11.336 ( -3.426 3.426 0.443) 4.865 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( -3.006 3.006 -8.856) 9.823 2.934 ( -11.323 11.323 4.376) 16.600 3.491 ( -2.689 2.689 11.473) 12.086 3.632 ( -2.655 2.655 1.355) 3.992 4.037 ( 1.714 -1.714 -2.095) 3.204 4.158 ( 9.010 -9.010 -1.974) 12.894 9.669 ( -5.084 5.084 -8.960) 11.488 9.827 ( -1.224 1.224 -0.544) 1.815 10.199 ( -2.713 2.713 3.175) 4.980 10.679 ( -6.822 6.822 -8.712) 12.999 11.166 ( 1.711 -1.711 5.059) 5.608 11.396 ( -2.080 2.080 -0.821) 3.054 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 2.645 -2.645 -7.580) 8.453 3.272 ( -10.126 10.126 8.267) 16.535 3.692 ( 0.092 -0.092 2.872) 2.874 3.699 ( -3.527 3.527 9.573) 10.795 3.792 ( 9.695 -9.695 -3.126) 14.063 4.086 ( -0.632 0.632 -4.831) 4.913 9.708 ( -5.504 5.504 -5.686) 9.640 9.840 ( -0.585 0.585 -0.310) 0.884 10.176 ( 5.176 -5.176 -2.103) 7.617 10.785 ( -9.021 9.021 -5.351) 13.834 11.163 ( 2.745 -2.745 3.137) 4.991 11.415 ( 0.031 -0.031 -0.594) 0.595 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 6.914 -6.914 -3.940) 10.542 3.387 ( 12.525 -12.525 5.966) 18.691 3.636 ( 1.838 -1.838 7.181) 7.637 3.802 ( -9.776 9.776 -5.621) 14.924 3.856 ( -2.511 2.511 4.620) 5.827 4.025 ( -0.286 0.286 -4.571) 4.588 9.790 ( -5.422 5.422 -2.467) 8.055 9.856 ( -1.218 1.218 -0.310) 1.750 9.986 ( 6.108 -6.108 -3.789) 9.433 10.932 ( -6.061 6.061 -1.154) 8.649 11.109 ( 3.979 -3.979 1.285) 5.771 11.367 ( 3.437 -3.437 -0.999) 4.963 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 9.953 -9.953 0.000) 14.076 3.056 ( 17.333 -17.333 0.000) 24.513 3.659 ( -0.680 0.680 0.000) 0.962 3.768 ( 8.586 -8.586 0.000) 12.142 3.930 ( -1.722 1.722 0.000) 2.435 4.189 ( -12.564 12.564 0.000) 17.768 9.862 ( 1.943 -1.943 0.000) 2.747 9.899 ( -2.815 2.815 0.000) 3.981 9.900 ( -5.071 5.071 0.000) 7.171 11.010 ( 4.878 -4.878 0.000) 6.899 11.026 ( -1.954 1.954 0.000) 2.764 11.233 ( 6.855 -6.855 0.000) 9.694 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 0.000 -0.000 2.641) 2.641 2.219 ( 0.000 -0.000 2.641) 2.641 3.337 ( -0.000 0.000 -5.966) 5.966 3.337 ( -0.000 0.000 -5.966) 5.966 3.538 ( 0.000 -0.000 19.508) 19.508 5.000 ( -0.000 0.000 -0.341) 0.341 9.688 ( -0.000 0.000 -14.659) 14.659 9.688 ( -0.000 0.000 -14.659) 14.659 10.119 ( -0.000 0.000 -4.825) 4.825 10.258 ( -0.000 0.000 -2.496) 2.496 11.091 ( 0.000 -0.000 7.756) 7.756 11.091 ( 0.000 -0.000 7.756) 7.756 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -4.756 4.756 -4.679) 8.194 2.266 ( -5.410 5.410 -4.624) 8.940 3.319 ( -0.704 0.704 1.350) 1.677 3.343 ( -2.727 2.727 0.939) 3.970 3.769 ( -2.802 2.802 12.062) 12.696 4.938 ( 5.632 -5.632 0.683) 7.995 9.536 ( -1.779 1.779 -14.158) 14.380 9.547 ( -2.832 2.832 -11.641) 12.311 10.059 ( 0.314 -0.314 -3.874) 3.899 10.302 ( -5.261 5.261 -2.151) 7.745 11.171 ( 0.542 -0.542 6.853) 6.896 11.198 ( -1.728 1.728 5.599) 6.109 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( -8.064 8.064 -7.630) 13.721 2.380 ( -10.351 10.351 -7.170) 16.301 3.395 ( -1.688 1.688 6.413) 6.843 3.465 ( -4.160 4.160 5.032) 7.741 3.926 ( -2.245 2.245 4.081) 5.170 4.744 ( 10.928 -10.928 -0.291) 15.457 9.448 ( -3.806 3.806 -11.759) 12.932 9.587 ( -8.508 8.508 -4.778) 12.945 10.030 ( -1.134 1.134 -1.920) 2.502 10.415 ( -5.941 5.941 -2.877) 8.880 11.227 ( 0.941 -0.941 5.555) 5.712 11.284 ( -1.705 1.705 1.947) 3.099 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( -6.988 6.988 -7.182) 12.217 2.597 ( -14.601 14.601 -5.399) 21.344 3.538 ( -3.055 3.055 7.778) 8.898 3.632 ( -3.233 3.233 7.403) 8.701 3.973 ( -1.230 1.230 -2.582) 3.113 4.442 ( 13.330 -13.330 -0.928) 18.874 9.441 ( -5.439 5.439 -7.989) 11.090 9.760 ( -6.148 6.148 0.026) 8.694 10.105 ( -6.646 6.646 1.044) 9.457 10.475 ( -2.722 2.722 -5.453) 6.674 11.256 ( 1.368 -1.368 3.857) 4.315 11.334 ( -2.092 2.092 -0.349) 2.980 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -2.574 2.574 -4.131) 5.506 2.942 ( -17.865 17.865 -1.284) 25.298 3.700 ( -3.820 3.820 5.008) 7.366 3.749 ( 1.741 -1.741 6.554) 7.001 3.950 ( -1.788 1.788 -4.901) 5.515 4.128 ( 12.131 -12.131 -0.624) 17.167 9.511 ( -6.230 6.230 -3.741) 9.572 9.838 ( -0.861 0.861 0.855) 1.488 10.279 ( 1.406 -1.406 3.667) 4.172 10.471 ( -9.316 9.316 -7.536) 15.178 11.250 ( 2.070 -2.070 1.883) 3.480 11.383 ( -2.193 2.193 -0.278) 3.114 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 2.564 -2.564 0.000) 3.626 3.375 ( -18.357 18.357 0.000) 25.960 3.671 ( 6.883 -6.883 0.000) 9.735 3.816 ( -3.334 3.334 0.000) 4.715 3.845 ( 10.407 -10.407 0.000) 14.718 3.988 ( -1.614 1.614 0.000) 2.283 9.637 ( -6.132 6.132 0.000) 8.672 9.849 ( 0.069 -0.069 0.000) 0.098 10.135 ( 7.961 -7.961 0.000) 11.258 10.715 ( -11.084 11.084 0.000) 15.675 11.201 ( 3.048 -3.048 0.000) 4.311 11.409 ( 0.239 -0.239 0.000) 0.338 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -0.000 0.000 -9.149) 9.149 2.109 ( -0.000 0.000 -9.149) 9.149 3.347 ( 0.000 -0.000 4.681) 4.681 3.347 ( 0.000 -0.000 4.681) 4.681 3.870 ( 0.000 -0.000 9.191) 9.191 5.025 ( 0.000 -0.000 2.047) 2.047 9.352 ( -0.000 0.000 -12.930) 12.930 9.352 ( -0.000 0.000 -12.930) 12.930 10.014 ( -0.000 0.000 -3.819) 3.819 10.225 ( -0.000 0.000 -0.532) 0.532 11.251 ( 0.000 -0.000 5.513) 5.513 11.251 ( 0.000 -0.000 5.513) 5.513 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -5.754 5.754 -8.070) 11.460 2.077 ( -6.275 6.275 -8.381) 12.206 3.424 ( -1.494 1.494 5.207) 5.619 3.441 ( -2.915 2.915 5.086) 6.546 3.956 ( -0.040 0.040 4.416) 4.416 4.965 ( 6.980 -6.980 1.176) 9.941 9.245 ( -2.373 2.373 -9.567) 10.138 9.308 ( -7.430 7.430 -7.849) 13.116 9.983 ( -0.657 0.657 -2.441) 2.612 10.274 ( -4.114 4.114 -0.467) 5.837 11.300 ( 0.507 -0.507 3.886) 3.952 11.302 ( 0.246 -0.246 3.091) 3.110 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -8.579 8.579 -4.352) 12.890 2.212 ( -11.746 11.746 -4.731) 17.271 3.532 ( -3.002 3.002 3.655) 5.602 3.595 ( -5.400 5.400 4.007) 8.624 3.966 ( 1.456 -1.456 0.148) 2.065 4.737 ( 12.079 -12.079 -0.216) 17.084 9.243 ( -4.601 4.601 -4.838) 8.109 9.505 ( -12.885 12.885 -1.942) 18.325 9.997 ( -2.475 2.475 -0.778) 3.585 10.372 ( -3.925 3.925 -0.856) 5.617 11.313 ( 0.270 -0.270 0.572) 0.688 11.318 ( 0.941 -0.941 2.020) 2.419 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -7.022 7.022 0.000) 9.931 2.517 ( -16.278 16.278 0.000) 23.021 3.638 ( -3.828 3.828 0.000) 5.414 3.771 ( -6.546 6.546 0.000) 9.258 3.899 ( 3.541 -3.541 0.000) 5.007 4.430 ( 13.280 -13.280 0.000) 18.781 9.342 ( -5.986 5.986 0.000) 8.465 9.763 ( -7.399 7.399 0.000) 10.464 10.121 ( -9.637 9.637 0.000) 13.628 10.401 ( 1.206 -1.206 0.000) 1.706 11.302 ( 1.431 -1.431 0.000) 2.023 11.328 ( -1.677 1.677 0.000) 2.372 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.000 0.000 -4.927) 4.927 1.921 ( -0.000 0.000 -4.927) 4.927 3.453 ( 0.000 -0.000 2.918) 2.918 3.453 ( 0.000 -0.000 2.918) 2.918 4.001 ( 0.000 -0.000 2.478) 2.478 5.069 ( 0.000 -0.000 1.209) 1.209 9.127 ( -0.000 0.000 -5.301) 5.301 9.127 ( -0.000 0.000 -5.301) 5.301 9.950 ( -0.000 0.000 -1.462) 1.462 10.222 ( 0.000 -0.000 0.073) 0.073 11.341 ( 0.000 -0.000 1.991) 1.991 11.341 ( 0.000 -0.000 1.991) 1.991 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -6.329 6.329 0.000) 8.950 1.968 ( -6.106 6.106 0.000) 8.636 3.493 ( -1.863 1.863 0.000) 2.635 3.510 ( -3.276 3.276 0.000) 4.633 4.003 ( 1.011 -1.011 0.000) 1.430 4.980 ( 7.832 -7.832 0.000) 11.076 9.127 ( -2.607 2.607 0.000) 3.687 9.211 ( -9.307 9.307 0.000) 13.162 9.953 ( -0.997 0.997 0.000) 1.410 10.270 ( -3.706 3.706 0.000) 5.241 11.339 ( 1.018 -1.018 0.000) 1.440 11.347 ( 0.488 -0.488 0.000) 0.690 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 1.434 24.293) 24.335 1.656 ( 0.000 17.014 24.043) 29.454 2.436 ( 0.000 22.329 32.809) 39.686 3.950 ( -0.000 -3.107 -12.318) 12.704 4.027 ( -0.000 2.472 -12.749) 12.986 4.995 ( -0.000 -11.067 -4.350) 11.891 10.157 ( -0.000 -5.981 -9.001) 10.807 10.202 ( -0.000 -2.669 -6.956) 7.450 10.243 ( -0.000 -5.174 -3.222) 6.095 10.576 ( 0.000 8.490 -1.967) 8.715 10.761 ( 0.000 2.795 8.068) 8.538 10.805 ( 0.000 5.694 6.027) 8.292 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -5.845 3.297 19.928) 21.028 2.097 ( 5.860 19.047 21.092) 29.017 3.100 ( -11.104 19.228 24.100) 32.769 3.770 ( 1.630 -1.748 -11.685) 11.927 3.919 ( -0.061 3.560 -11.490) 12.029 4.779 ( 3.074 -13.090 -4.214) 14.091 9.959 ( 2.956 -4.584 -7.441) 9.226 10.101 ( -2.976 -2.955 -7.901) 8.945 10.144 ( -0.357 -5.251 -3.110) 6.113 10.682 ( -1.520 10.375 -1.396) 10.578 10.852 ( 4.831 3.823 7.301) 9.553 11.010 ( -7.641 5.615 6.881) 11.716 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -9.195 3.817 16.582) 19.341 2.478 ( 6.800 19.240 18.674) 27.661 3.595 ( 3.976 -0.131 -10.476) 11.206 3.649 ( -10.962 12.765 12.315) 20.851 3.842 ( 0.716 2.447 -6.549) 7.028 4.525 ( 4.134 -13.493 -5.067) 14.994 9.861 ( -1.145 1.037 -2.923) 3.306 10.018 ( -3.882 -2.182 -7.814) 8.994 10.065 ( -1.799 -4.707 -2.040) 5.437 10.807 ( -1.394 9.695 -0.810) 9.829 10.920 ( 3.735 2.961 5.937) 7.614 11.236 ( -7.425 4.619 5.032) 10.089 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -11.605 3.484 13.631) 18.238 2.833 ( 5.255 18.328 15.196) 24.381 3.417 ( 6.929 0.076 -8.242) 10.768 3.739 ( 4.166 -1.281 -3.412) 5.535 3.986 ( -6.303 4.755 5.069) 9.383 4.261 ( 2.509 -10.658 -6.971) 12.980 9.905 ( -3.694 3.425 -3.074) 5.901 9.959 ( -4.493 -1.136 -7.118) 8.494 10.057 ( -4.442 -1.712 3.045) 5.651 10.912 ( -0.426 7.863 -1.124) 7.954 10.971 ( 1.765 0.878 4.179) 4.620 11.394 ( -5.150 2.415 1.829) 5.975 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( -12.157 1.761 7.940) 14.626 3.031 ( 7.895 6.857 -1.905) 10.629 3.348 ( 4.846 7.618 9.969) 13.450 3.580 ( 11.840 -8.749 1.786) 14.829 4.006 ( -4.461 -3.531 -7.913) 9.746 4.172 ( -2.578 0.696 -0.870) 2.809 9.920 ( -4.654 0.477 -4.975) 6.829 9.929 ( -4.878 -0.371 -6.037) 7.770 10.164 ( -2.190 1.278 3.967) 4.708 10.967 ( -0.241 3.729 -1.969) 4.224 10.997 ( 0.556 -0.630 2.507) 2.644 11.460 ( -2.676 0.555 -0.778) 2.842 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.000 -1.772 19.039) 19.121 2.157 ( 0.000 15.334 17.528) 23.289 3.133 ( 0.000 13.659 25.509) 28.936 3.632 ( -0.000 1.144 -13.697) 13.745 3.685 ( -0.000 5.377 -14.968) 15.904 4.912 ( -0.000 -10.820 -2.623) 11.134 9.934 ( -0.000 -4.212 -9.827) 10.692 9.992 ( -0.000 -1.169 -10.748) 10.812 10.169 ( -0.000 -4.627 -3.174) 5.611 10.502 ( 0.000 11.177 -4.025) 11.880 10.947 ( 0.000 3.340 5.908) 6.787 10.961 ( 0.000 4.742 8.732) 9.937 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( -6.200 0.381 14.730) 15.986 2.511 ( 3.769 18.678 12.578) 22.832 3.492 ( 2.943 3.427 -9.903) 10.885 3.534 ( -4.887 9.011 4.213) 11.082 3.666 ( -5.339 8.291 -0.532) 9.875 4.715 ( 4.362 -13.936 -1.601) 14.690 9.799 ( 0.295 0.449 -6.057) 6.081 9.879 ( -2.886 0.020 -10.758) 11.138 10.082 ( -0.471 -4.481 -2.217) 5.021 10.615 ( -2.390 12.493 -3.997) 13.333 11.005 ( 2.914 1.219 5.352) 6.215 11.166 ( -4.962 5.666 6.453) 9.918 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -10.568 1.486 10.138) 14.720 2.807 ( 3.987 19.264 6.872) 20.838 3.395 ( 4.993 3.351 -3.648) 7.033 3.608 ( -4.565 5.884 -7.026) 10.239 3.917 ( -6.026 6.282 6.081) 10.619 4.444 ( 7.527 -16.000 -2.278) 17.828 9.804 ( -2.961 2.936 -5.593) 6.976 9.808 ( -2.762 3.049 -5.951) 7.235 10.049 ( -3.663 -1.809 0.568) 4.124 10.735 ( -2.462 11.177 -5.057) 12.513 11.037 ( 0.011 -1.945 3.659) 4.144 11.337 ( -2.783 4.895 3.749) 6.765 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( -11.510 1.135 2.007) 11.738 2.991 ( 4.416 12.395 0.690) 13.176 3.428 ( 3.088 7.316 9.072) 12.057 3.647 ( -2.674 3.308 -3.077) 5.250 4.029 ( 0.556 -4.754 -0.944) 4.878 4.153 ( 3.696 -8.847 -2.519) 9.913 9.775 ( -3.867 3.329 -8.029) 9.513 9.836 ( -1.654 0.466 -1.951) 2.600 10.154 ( -4.519 3.020 4.359) 6.968 10.804 ( -2.995 8.198 -7.794) 11.701 11.049 ( -2.857 -4.687 2.361) 5.976 11.432 ( 0.140 3.368 1.698) 3.774 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 0.360 -0.743 -9.339) 9.375 3.122 ( -4.664 1.448 9.393) 10.587 3.639 ( 3.221 3.189 8.462) 9.600 3.661 ( 5.824 0.323 6.859) 9.004 3.808 ( -2.978 -4.598 -7.468) 9.262 4.125 ( -1.850 0.209 -3.369) 3.849 9.784 ( -4.098 3.851 -5.682) 7.995 9.833 ( -2.746 -0.788 -1.943) 3.455 10.210 ( 3.638 -1.338 -0.480) 3.906 10.853 ( -6.883 6.198 -6.487) 11.308 11.046 ( -3.178 -6.286 1.567) 7.216 11.458 ( 2.457 1.371 0.558) 2.868 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 8.267 -3.616 -8.248) 12.225 3.227 ( 1.904 -13.771 8.075) 16.077 3.506 ( 3.125 -6.779 7.427) 10.530 3.711 ( -6.329 -2.418 -1.711) 6.988 3.962 ( -0.541 9.353 0.482) 9.381 4.100 ( -1.225 5.328 -2.110) 5.860 9.822 ( -4.863 2.164 -3.353) 6.291 9.846 ( -3.361 0.404 -1.304) 3.627 10.058 ( 6.264 -3.748 -6.201) 9.578 10.944 ( -5.949 2.248 -1.371) 6.506 11.006 ( -1.754 -7.042 0.293) 7.263 11.415 ( 4.642 -1.352 -1.037) 4.944 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 12.594 -5.310 -4.473) 14.381 2.980 ( 13.159 -19.861 5.174) 24.380 3.576 ( -5.468 -3.359 5.410) 8.394 3.729 ( -7.424 -6.814 -3.033) 10.524 3.854 ( 4.772 -6.699 -4.000) 9.146 4.325 ( -2.567 18.413 2.029) 18.701 9.848 ( -0.750 -3.190 -0.976) 3.419 9.871 ( -6.288 0.669 -2.319) 6.735 9.957 ( -0.624 5.446 -3.033) 6.265 10.910 ( -2.405 -11.563 0.059) 11.811 11.014 ( -0.503 1.110 1.470) 1.910 11.288 ( 7.386 -4.192 -3.000) 9.006 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 16.268 -5.344 -0.000) 17.123 2.599 ( 17.163 -20.463 0.000) 26.708 3.483 ( 16.756 -14.531 -0.000) 22.179 3.658 ( -8.243 -0.781 0.000) 8.280 3.836 ( -12.238 -6.582 0.000) 13.896 4.577 ( -2.829 16.744 -0.000) 16.982 9.859 ( -4.672 1.717 0.000) 4.977 9.953 ( -7.593 2.076 0.000) 7.871 10.039 ( -2.687 6.038 -0.000) 6.609 10.792 ( -1.809 -12.175 0.000) 12.309 11.020 ( 2.019 -2.174 0.000) 2.967 11.092 ( 10.021 -5.761 -0.000) 11.559 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 0.000 0.870 5.761) 5.827 2.416 ( 0.000 15.459 2.842) 15.718 3.372 ( -0.000 3.635 -6.320) 7.291 3.388 ( -0.000 4.154 -4.841) 6.379 3.645 ( 0.000 7.443 14.786) 16.554 4.875 ( -0.000 -10.306 -0.549) 10.320 9.696 ( -0.000 1.457 -10.337) 10.440 9.709 ( -0.000 1.711 -12.850) 12.964 10.092 ( -0.000 -2.457 -3.399) 4.194 10.405 ( 0.000 11.111 -3.754) 11.728 11.079 ( 0.000 -1.111 5.174) 5.292 11.158 ( 0.000 5.255 7.731) 9.348 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -7.081 3.686 -0.421) 7.994 2.613 ( -0.161 19.521 -3.933) 19.913 3.367 ( 0.858 3.478 0.478) 3.614 3.454 ( -2.101 6.279 1.405) 6.769 3.869 ( -2.947 4.820 6.926) 8.938 4.689 ( 5.015 -14.907 -0.890) 15.753 9.613 ( -1.385 4.367 -11.183) 12.085 9.673 ( -3.172 7.566 -4.740) 9.475 10.037 ( -1.169 -1.911 -1.698) 2.811 10.514 ( -2.055 11.549 -4.142) 12.441 11.099 ( -1.976 -4.745 2.698) 5.805 11.310 ( 0.255 6.243 5.478) 8.309 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -10.753 4.121 -5.396) 12.717 2.797 ( -1.137 20.017 -4.842) 20.626 3.451 ( -1.632 3.119 6.302) 7.218 3.586 ( -0.690 5.521 5.221) 7.630 3.982 ( -3.134 1.996 -0.406) 3.737 4.399 ( 8.090 -17.365 -1.778) 19.239 9.581 ( -1.879 6.682 -8.648) 11.089 9.784 ( -2.251 6.033 -0.126) 6.441 10.077 ( -6.513 3.627 1.508) 7.606 10.590 ( -0.648 8.135 -6.634) 10.517 11.089 ( -5.921 -7.869 0.975) 9.896 11.417 ( 2.313 6.114 2.936) 7.166 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( -6.800 1.704 -7.244) 10.081 3.022 ( -5.818 16.875 0.051) 17.849 3.606 ( -4.874 1.967 5.884) 7.890 3.701 ( 1.602 3.676 6.178) 7.366 3.976 ( 0.272 -5.039 -3.296) 6.028 4.103 ( 5.360 -10.512 -1.923) 11.955 9.609 ( -2.431 7.733 -5.465) 9.776 9.827 ( 0.004 -0.096 1.022) 1.027 10.248 ( -1.441 2.989 3.672) 4.949 10.582 ( -5.223 6.782 -9.916) 13.100 11.085 ( -7.773 -8.632 0.861) 11.648 11.471 ( 3.680 4.845 1.376) 6.238 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 0.964 -1.762 -4.421) 4.856 3.319 ( -11.479 8.000 5.886) 15.179 3.615 ( -2.299 -9.958 -4.759) 11.274 3.792 ( 7.742 -9.344 5.012) 13.129 3.849 ( -0.774 9.152 3.556) 9.849 4.026 ( -1.090 1.543 -4.053) 4.472 9.685 ( -3.153 7.030 -2.334) 8.050 9.834 ( -0.270 -0.807 1.314) 1.566 10.150 ( 7.499 -7.689 -3.240) 11.218 10.732 ( -10.605 10.386 -2.822) 15.110 11.071 ( -6.191 -9.770 0.563) 11.580 11.473 ( 4.870 1.881 0.455) 5.241 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 7.477 -4.436 -0.000) 8.694 3.350 ( 5.676 -18.711 0.000) 19.553 3.606 ( -15.531 -0.664 0.000) 15.546 3.663 ( 2.965 -6.250 0.000) 6.917 3.935 ( 2.419 -0.927 -0.000) 2.590 4.102 ( -0.437 16.383 -0.000) 16.389 9.781 ( -4.623 2.950 0.000) 5.484 9.859 ( -0.701 3.289 -0.000) 3.363 9.945 ( 4.960 -7.943 0.000) 9.365 10.924 ( -6.550 6.619 -0.000) 9.312 11.010 ( -4.023 -11.203 0.000) 11.903 11.405 ( 6.900 -2.038 -0.000) 7.194 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -0.000 4.990 -7.848) 9.301 2.312 ( 0.000 16.062 -8.757) 18.294 3.373 ( 0.000 2.066 5.165) 5.563 3.415 ( 0.000 5.485 4.879) 7.341 3.896 ( 0.000 1.918 6.590) 6.864 4.878 ( -0.000 -12.055 0.470) 12.064 9.418 ( -0.000 5.249 -11.110) 12.287 9.461 ( -0.000 8.947 -9.093) 12.757 10.016 ( -0.000 -0.143 -2.834) 2.838 10.341 ( 0.000 9.068 -1.688) 9.224 11.184 ( -0.000 -5.560 3.611) 6.630 11.314 ( 0.000 4.938 5.257) 7.212 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -7.495 6.231 -7.521) 12.311 2.447 ( -1.977 21.071 -7.319) 22.393 3.483 ( -1.286 2.887 6.949) 7.634 3.562 ( -1.979 6.886 5.254) 8.885 3.952 ( -0.443 -0.513 0.705) 0.978 4.666 ( 5.072 -17.324 -1.044) 18.081 9.385 ( 0.577 8.551 -7.445) 11.353 9.579 ( -6.944 14.555 -3.077) 16.418 10.003 ( -1.989 0.820 -1.074) 2.405 10.438 ( -0.600 8.738 -2.111) 9.009 11.141 ( -4.012 -9.748 1.031) 10.592 11.413 ( 2.599 5.933 3.098) 7.180 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -10.917 4.542 -4.462) 12.638 2.681 ( -4.117 23.339 -3.400) 23.942 3.622 ( -2.464 3.673 5.681) 7.200 3.732 ( -2.670 4.861 5.930) 8.119 3.911 ( -0.784 -2.846 -5.001) 5.807 4.365 ( 7.076 -18.090 -0.899) 19.445 9.431 ( -0.403 10.120 -3.526) 10.724 9.792 ( -3.111 8.535 0.441) 9.095 10.108 ( -9.770 8.481 0.889) 12.968 10.460 ( 3.925 2.310 -3.473) 5.728 11.098 ( -9.078 -10.805 0.055) 14.113 11.467 ( 4.341 6.228 1.157) 7.680 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -6.917 1.306 0.000) 7.039 3.009 ( -9.145 21.555 -0.000) 23.415 3.744 ( 0.963 -11.087 0.000) 11.129 3.749 ( -2.889 5.799 -0.000) 6.479 3.915 ( -4.214 5.407 -0.000) 6.855 4.077 ( 7.816 -14.864 0.000) 16.794 9.541 ( -1.724 9.620 -0.000) 9.774 9.850 ( 0.471 0.821 -0.000) 0.947 10.322 ( 8.171 -6.437 -0.000) 10.402 10.418 ( -13.648 14.004 -0.000) 19.554 11.095 ( -9.667 -9.817 0.000) 13.778 11.488 ( 4.617 5.163 -0.000) 6.926 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.000 5.878 -4.829) 7.607 2.133 ( 0.000 16.878 -4.651) 17.507 3.501 ( 0.000 3.726 3.783) 5.309 3.519 ( -0.000 5.357 2.766) 6.029 3.982 ( -0.000 -1.729 1.381) 2.213 4.886 ( 0.000 -14.692 0.153) 14.693 9.226 ( 0.000 7.831 -4.501) 9.032 9.301 ( -0.000 13.981 -3.780) 14.483 9.968 ( -0.000 1.223 -1.120) 1.659 10.320 ( -0.000 7.603 -0.309) 7.610 11.243 ( -0.000 -8.228 1.301) 8.331 11.398 ( 0.000 4.516 1.855) 4.882 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -7.855 6.334 0.000) 10.091 2.351 ( -2.150 21.934 -0.000) 22.039 3.581 ( -0.653 5.031 -0.000) 5.073 3.637 ( -4.055 7.070 -0.000) 8.150 3.947 ( 0.855 -4.294 0.000) 4.378 4.651 ( 4.917 -18.698 0.000) 19.334 9.293 ( 1.499 10.335 -0.000) 10.443 9.540 ( -8.692 17.489 -0.000) 19.529 9.990 ( -2.292 1.941 0.000) 3.004 10.414 ( 0.229 7.306 -0.000) 7.309 11.152 ( -4.358 -11.646 0.000) 12.434 11.450 ( 3.084 5.649 -0.000) 6.437 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 0.000 3.176 9.078) 9.618 2.867 ( 0.000 21.227 3.769) 21.559 3.499 ( -0.000 6.272 -9.930) 11.745 3.515 ( 0.000 6.209 -1.759) 6.453 3.824 ( 0.000 6.913 8.432) 10.904 4.539 ( -0.000 -17.576 -1.289) 17.623 9.760 ( -0.000 2.259 -8.555) 8.849 9.780 ( 0.000 5.640 -2.194) 6.051 9.996 ( -0.000 -5.649 -1.047) 5.746 10.711 ( 0.000 13.667 -4.653) 14.438 11.033 ( -0.000 -2.967 -0.698) 3.048 11.303 ( 0.000 6.084 7.701) 9.814 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -5.474 3.532 2.514) 6.983 3.101 ( 3.513 20.082 -2.582) 20.550 3.463 ( -1.015 3.969 -4.063) 5.770 3.613 ( 1.090 6.830 3.612) 7.803 3.961 ( -3.182 2.203 1.617) 4.194 4.278 ( 3.619 -18.620 -2.152) 19.090 9.716 ( -1.132 3.583 -6.325) 7.357 9.844 ( 2.955 3.088 0.486) 4.302 9.992 ( -7.744 1.506 3.005) 8.442 10.794 ( 1.373 10.920 -6.919) 13.000 10.961 ( -3.467 -6.383 -3.455) 8.043 11.443 ( 0.406 4.151 5.443) 6.857 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -8.375 1.570 -4.671) 9.717 3.174 ( 6.815 7.190 0.145) 9.908 3.554 ( -8.138 5.817 -3.254) 10.519 3.722 ( 4.143 7.440 7.285) 11.206 3.921 ( 3.721 -12.420 -2.124) 13.138 4.070 ( -1.513 -3.418 -2.064) 4.270 9.711 ( -2.214 2.266 -4.252) 5.303 9.814 ( 1.851 -1.419 0.834) 2.477 10.206 ( -4.864 5.508 5.924) 9.439 10.724 ( -1.977 -0.598 -11.347) 11.534 10.942 ( -4.948 -0.354 -3.355) 5.989 11.513 ( 1.873 1.420 3.361) 4.102 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 0.000 5.606 -5.501) 7.854 2.791 ( -0.000 23.133 -7.226) 24.235 3.426 ( 0.000 1.631 4.214) 4.519 3.585 ( 0.000 8.466 5.373) 10.027 3.939 ( -0.000 1.171 1.287) 1.740 4.498 ( 0.000 -19.056 -2.254) 19.189 9.570 ( 0.000 6.864 -7.046) 9.836 9.745 ( 0.000 14.323 -1.001) 14.358 9.984 ( 0.000 -3.039 -0.089) 3.040 10.599 ( -0.000 11.746 -4.311) 12.512 11.000 ( 0.000 -9.796 -1.835) 9.966 11.448 ( 0.000 5.612 4.642) 7.283 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -6.001 4.139 -7.292) 10.311 2.994 ( 0.764 23.794 -4.771) 24.279 3.508 ( -2.620 -2.432 7.458) 8.271 3.740 ( 1.313 7.698 4.703) 9.116 3.920 ( -2.362 -2.460 -4.846) 5.925 4.224 ( 2.948 -17.813 -2.060) 18.172 9.590 ( 0.162 7.395 -4.035) 8.426 9.876 ( 4.968 4.674 1.890) 7.078 10.068 ( -10.407 9.352 2.981) 14.306 10.621 ( 5.644 4.419 -6.822) 9.895 10.877 ( -8.363 -10.499 -3.126) 13.782 11.538 ( 1.602 3.887 2.673) 4.982 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -8.357 0.636 -4.952) 9.735 3.206 ( 1.414 17.760 0.702) 17.830 3.539 ( -3.783 -13.986 1.764) 14.595 3.794 ( -1.869 3.695 -1.373) 4.362 3.924 ( 0.027 1.507 2.809) 3.188 4.009 ( 1.718 -7.047 -2.692) 7.737 9.638 ( -1.157 5.022 -1.705) 5.428 9.870 ( 3.702 0.642 2.730) 4.644 10.313 ( 3.505 -2.094 2.565) 4.822 10.484 ( -6.761 7.234 -6.998) 12.125 10.872 ( -9.831 -7.038 -2.006) 12.256 11.567 ( 2.852 1.692 1.154) 3.511 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -4.796 -2.589 0.000) 5.450 3.337 ( -3.892 -22.012 0.000) 22.353 3.380 ( -1.494 7.785 -0.000) 7.927 3.797 ( 6.142 -9.651 0.000) 11.439 3.913 ( -4.142 5.064 -0.000) 6.542 4.078 ( -1.512 12.757 -0.000) 12.846 9.683 ( -3.504 -0.543 0.000) 3.545 9.880 ( 2.556 4.112 -0.000) 4.841 10.084 ( 6.530 -13.278 0.000) 14.797 10.735 ( -8.954 12.556 -0.000) 15.422 10.860 ( -7.911 -10.332 0.000) 13.013 11.536 ( 4.172 -1.176 -0.000) 4.335 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -0.000 6.041 -4.891) 7.772 2.644 ( -0.000 25.101 -3.802) 25.387 3.594 ( 0.000 2.888 6.972) 7.546 3.686 ( -0.000 8.367 2.457) 8.720 3.904 ( -0.000 -5.362 -3.131) 6.210 4.448 ( 0.000 -20.473 -1.405) 20.521 9.450 ( 0.000 9.986 -2.771) 10.363 9.727 ( 0.000 20.932 -0.451) 20.937 9.986 ( -0.000 -0.152 0.101) 0.183 10.527 ( -0.000 8.749 -1.568) 8.888 10.963 ( -0.000 -15.177 -0.938) 15.206 11.521 ( 0.000 5.060 1.527) 5.286 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -6.457 3.742 0.000) 7.463 2.930 ( -0.280 25.863 -0.000) 25.864 3.698 ( -1.031 4.218 -0.000) 4.342 3.750 ( -0.104 -14.388 0.000) 14.388 3.821 ( -2.895 8.296 -0.000) 8.787 4.197 ( 2.504 -17.051 0.000) 17.234 9.541 ( 0.745 8.930 -0.000) 8.961 9.905 ( 5.104 6.915 -0.000) 8.595 10.108 ( -11.726 13.864 -0.000) 18.158 10.528 ( 9.003 -0.979 -0.000) 9.057 10.836 ( -10.718 -12.610 0.000) 16.550 11.569 ( 1.883 3.744 -0.000) 4.191 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -0.000 1.634 -5.442) 5.682 3.254 ( -0.000 25.442 -2.239) 25.541 3.478 ( 0.000 -17.104 6.605) 18.335 3.771 ( 0.000 -3.123 -6.614) 7.315 3.899 ( -0.000 9.849 2.236) 10.099 4.045 ( -0.000 -12.170 -0.914) 12.204 9.624 ( 0.000 2.960 -1.365) 3.259 9.957 ( 0.000 -1.635 2.861) 3.295 10.228 ( -0.000 20.223 4.630) 20.747 10.549 ( 0.000 -19.474 -5.362) 20.199 10.684 ( -0.000 4.337 -5.533) 7.030 11.601 ( 0.000 1.229 1.362) 1.835 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26364 10.0 162.761 162.761 162.761 -0.000 -0.000 0.000 3/26364 20.0 41.277 41.277 41.277 -0.000 -0.000 0.000 3/26364 30.0 22.030 22.030 22.030 -0.000 -0.000 0.000 3/26364 40.0 18.140 18.140 18.140 -0.000 -0.000 0.000 3/26364 50.0 16.473 16.473 16.473 -0.000 -0.000 0.000 3/26364 60.0 15.278 15.278 15.278 -0.000 -0.000 0.000 3/26364 70.0 14.254 14.254 14.254 -0.000 -0.000 0.000 3/26364 80.0 13.340 13.340 13.340 -0.000 -0.000 0.000 3/26364 90.0 12.522 12.522 12.522 -0.000 -0.000 0.000 3/26364 100.0 11.789 11.789 11.789 -0.000 -0.000 0.000 3/26364 110.0 11.132 11.132 11.132 -0.000 -0.000 0.000 3/26364 120.0 10.543 10.543 10.543 -0.000 -0.000 0.000 3/26364 130.0 10.012 10.012 10.012 -0.000 -0.000 0.000 3/26364 140.0 9.533 9.533 9.533 -0.000 -0.000 0.000 3/26364 150.0 9.098 9.098 9.098 -0.000 -0.000 0.000 3/26364 160.0 8.702 8.702 8.702 -0.000 -0.000 0.000 3/26364 170.0 8.341 8.341 8.341 -0.000 -0.000 0.000 3/26364 180.0 8.009 8.009 8.009 -0.000 -0.000 0.000 3/26364 190.0 7.704 7.704 7.704 -0.000 -0.000 0.000 3/26364 200.0 7.422 7.422 7.422 -0.000 -0.000 0.000 3/26364 210.0 7.160 7.160 7.160 -0.000 -0.000 0.000 3/26364 220.0 6.918 6.918 6.918 -0.000 -0.000 0.000 3/26364 230.0 6.692 6.692 6.692 -0.000 -0.000 0.000 3/26364 240.0 6.481 6.481 6.481 -0.000 -0.000 0.000 3/26364 250.0 6.284 6.284 6.284 -0.000 -0.000 0.000 3/26364 260.0 6.098 6.098 6.098 -0.000 -0.000 0.000 3/26364 270.0 5.924 5.924 5.924 -0.000 -0.000 0.000 3/26364 280.0 5.761 5.761 5.761 -0.000 -0.000 0.000 3/26364 290.0 5.606 5.606 5.606 -0.000 -0.000 0.000 3/26364 300.0 5.460 5.460 5.460 -0.000 -0.000 0.000 3/26364 310.0 5.322 5.322 5.322 -0.000 -0.000 0.000 3/26364 320.0 5.190 5.190 5.190 -0.000 -0.000 0.000 3/26364 330.0 5.066 5.066 5.066 -0.000 -0.000 0.000 3/26364 340.0 4.948 4.948 4.948 -0.000 -0.000 0.000 3/26364 350.0 4.835 4.835 4.835 -0.000 -0.000 0.000 3/26364 360.0 4.728 4.728 4.728 -0.000 -0.000 0.000 3/26364 370.0 4.625 4.625 4.625 -0.000 -0.000 0.000 3/26364 380.0 4.527 4.527 4.527 -0.000 -0.000 0.000 3/26364 390.0 4.434 4.434 4.434 -0.000 -0.000 0.000 3/26364 400.0 4.344 4.344 4.344 -0.000 -0.000 0.000 3/26364 410.0 4.258 4.258 4.258 -0.000 -0.000 0.000 3/26364 420.0 4.176 4.176 4.176 -0.000 -0.000 0.000 3/26364 430.0 4.097 4.097 4.097 -0.000 -0.000 0.000 3/26364 440.0 4.021 4.021 4.021 -0.000 -0.000 0.000 3/26364 450.0 3.948 3.948 3.948 -0.000 -0.000 0.000 3/26364 460.0 3.878 3.878 3.878 -0.000 -0.000 0.000 3/26364 470.0 3.810 3.810 3.810 -0.000 -0.000 0.000 3/26364 480.0 3.745 3.745 3.745 -0.000 -0.000 0.000 3/26364 490.0 3.682 3.682 3.682 -0.000 -0.000 0.000 3/26364 500.0 3.621 3.621 3.621 -0.000 -0.000 0.000 3/26364 510.0 3.562 3.562 3.562 -0.000 -0.000 0.000 3/26364 520.0 3.506 3.506 3.506 -0.000 -0.000 0.000 3/26364 530.0 3.451 3.451 3.451 -0.000 -0.000 0.000 3/26364 540.0 3.398 3.398 3.398 -0.000 -0.000 0.000 3/26364 550.0 3.346 3.346 3.346 -0.000 -0.000 0.000 3/26364 560.0 3.297 3.297 3.297 -0.000 -0.000 0.000 3/26364 570.0 3.248 3.248 3.248 -0.000 -0.000 0.000 3/26364 580.0 3.202 3.202 3.202 -0.000 -0.000 0.000 3/26364 590.0 3.156 3.156 3.156 -0.000 -0.000 0.000 3/26364 600.0 3.112 3.112 3.112 -0.000 -0.000 0.000 3/26364 610.0 3.070 3.070 3.070 -0.000 -0.000 0.000 3/26364 620.0 3.028 3.028 3.028 -0.000 -0.000 0.000 3/26364 630.0 2.988 2.988 2.988 -0.000 -0.000 0.000 3/26364 640.0 2.948 2.948 2.948 -0.000 -0.000 0.000 3/26364 650.0 2.910 2.910 2.910 -0.000 -0.000 0.000 3/26364 660.0 2.873 2.873 2.873 -0.000 -0.000 0.000 3/26364 670.0 2.837 2.837 2.837 -0.000 -0.000 0.000 3/26364 680.0 2.802 2.802 2.802 -0.000 -0.000 0.000 3/26364 690.0 2.768 2.768 2.768 -0.000 -0.000 0.000 3/26364 700.0 2.734 2.734 2.734 -0.000 -0.000 0.000 3/26364 710.0 2.702 2.702 2.702 -0.000 -0.000 0.000 3/26364 720.0 2.670 2.670 2.670 -0.000 -0.000 0.000 3/26364 730.0 2.639 2.639 2.639 -0.000 -0.000 0.000 3/26364 740.0 2.609 2.609 2.609 -0.000 -0.000 0.000 3/26364 750.0 2.579 2.579 2.579 -0.000 -0.000 0.000 3/26364 760.0 2.550 2.550 2.550 -0.000 -0.000 0.000 3/26364 770.0 2.522 2.522 2.522 -0.000 -0.000 0.000 3/26364 780.0 2.494 2.494 2.494 -0.000 -0.000 0.000 3/26364 790.0 2.468 2.468 2.468 -0.000 -0.000 0.000 3/26364 800.0 2.441 2.441 2.441 -0.000 -0.000 0.000 3/26364 810.0 2.416 2.416 2.416 -0.000 -0.000 0.000 3/26364 820.0 2.390 2.390 2.390 -0.000 -0.000 0.000 3/26364 830.0 2.366 2.366 2.366 -0.000 -0.000 0.000 3/26364 840.0 2.342 2.342 2.342 -0.000 -0.000 0.000 3/26364 850.0 2.318 2.318 2.318 -0.000 -0.000 0.000 3/26364 860.0 2.295 2.295 2.295 -0.000 -0.000 0.000 3/26364 870.0 2.273 2.273 2.273 -0.000 -0.000 0.000 3/26364 880.0 2.250 2.250 2.250 -0.000 -0.000 0.000 3/26364 890.0 2.229 2.229 2.229 -0.000 -0.000 0.000 3/26364 900.0 2.208 2.208 2.208 -0.000 -0.000 0.000 3/26364 910.0 2.187 2.187 2.187 -0.000 -0.000 0.000 3/26364 920.0 2.166 2.166 2.166 -0.000 -0.000 0.000 3/26364 930.0 2.146 2.146 2.146 -0.000 -0.000 0.000 3/26364 940.0 2.127 2.127 2.127 -0.000 -0.000 0.000 3/26364 950.0 2.107 2.107 2.107 -0.000 -0.000 0.000 3/26364 960.0 2.088 2.088 2.088 -0.000 -0.000 0.000 3/26364 970.0 2.070 2.070 2.070 -0.000 -0.000 0.000 3/26364 980.0 2.052 2.052 2.052 -0.000 -0.000 0.000 3/26364 990.0 2.034 2.034 2.034 -0.000 -0.000 0.000 3/26364 1000.0 2.016 2.016 2.016 -0.000 -0.000 0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:14:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|