----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:37:34]------------------------- Compiled with OpenMP support (max 32 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.198307479749619 0.000000000000000 0.000000000000000 b -2.099153739874810 3.635840930361393 0.000000000000000 c 0.000000000000000 0.000000000000000 7.499954430000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 *3 Li 0.33333333333333 0.66666666666667 0.58417760432217 6.941 4 Li 0.66666666666667 0.33333333333333 0.08417760432217 6.941 5 Li 0.66666666666667 0.33333333333333 0.41582239567783 6.941 6 Li 0.33333333333333 0.66666666666667 0.91582239567783 6.941 *7 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 8 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.198307479749619 0.000000000000000 0.000000000000000 b -2.099153739874810 3.635840930361393 0.000000000000000 c 0.000000000000000 0.000000000000000 7.499954430000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 2 *3 Li 0.33333333333333 0.66666666666667 0.58417760432217 6.941 > 3 4 Li 0.66666666666667 0.33333333333333 0.08417760432217 6.941 > 4 5 Li 0.66666666666667 0.33333333333333 0.41582239567783 6.941 > 5 6 Li 0.33333333333333 0.66666666666667 0.91582239567783 6.941 > 6 *7 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 7 8 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.594922439248858 0.000000000000000 0.000000000000000 b -6.297461219624431 10.907522791084180 0.000000000000000 c 0.000000000000000 0.000000000000000 14.999908860000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.12500000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.12500000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.12500000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.12500000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.12500000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.12500000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.12500000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.12500000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.12500000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.62500000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.62500000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.62500000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.62500000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.62500000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.62500000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.62500000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.62500000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.62500000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.37500000000000 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.37500000000000 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.37500000000000 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.37500000000000 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.37500000000000 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.37500000000000 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.37500000000000 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.37500000000000 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.37500000000000 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.87500000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.87500000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.87500000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.87500000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.87500000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.87500000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.87500000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.87500000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.87500000000000 6.941 > 2 *37 Li 0.11111111111111 0.22222222222222 0.29208880216108 6.941 > 3 38 Li 0.44444444444444 0.22222222222222 0.29208880216108 6.941 > 3 39 Li 0.77777777777778 0.22222222222222 0.29208880216108 6.941 > 3 40 Li 0.11111111111111 0.55555555555556 0.29208880216108 6.941 > 3 41 Li 0.44444444444444 0.55555555555556 0.29208880216108 6.941 > 3 42 Li 0.77777777777778 0.55555555555556 0.29208880216108 6.941 > 3 43 Li 0.11111111111111 0.88888888888889 0.29208880216108 6.941 > 3 44 Li 0.44444444444444 0.88888888888889 0.29208880216108 6.941 > 3 45 Li 0.77777777777778 0.88888888888889 0.29208880216108 6.941 > 3 46 Li 0.11111111111111 0.22222222222222 0.79208880216108 6.941 > 3 47 Li 0.44444444444444 0.22222222222222 0.79208880216108 6.941 > 3 48 Li 0.77777777777778 0.22222222222222 0.79208880216108 6.941 > 3 49 Li 0.11111111111111 0.55555555555556 0.79208880216108 6.941 > 3 50 Li 0.44444444444444 0.55555555555556 0.79208880216108 6.941 > 3 51 Li 0.77777777777778 0.55555555555556 0.79208880216108 6.941 > 3 52 Li 0.11111111111111 0.88888888888889 0.79208880216108 6.941 > 3 53 Li 0.44444444444444 0.88888888888889 0.79208880216108 6.941 > 3 54 Li 0.77777777777778 0.88888888888889 0.79208880216108 6.941 > 3 55 Li 0.22222222222222 0.11111111111111 0.04208880216108 6.941 > 4 56 Li 0.55555555555556 0.11111111111111 0.04208880216108 6.941 > 4 57 Li 0.88888888888889 0.11111111111111 0.04208880216108 6.941 > 4 58 Li 0.22222222222222 0.44444444444444 0.04208880216108 6.941 > 4 59 Li 0.55555555555556 0.44444444444444 0.04208880216108 6.941 > 4 60 Li 0.88888888888889 0.44444444444444 0.04208880216108 6.941 > 4 61 Li 0.22222222222222 0.77777777777778 0.04208880216108 6.941 > 4 62 Li 0.55555555555556 0.77777777777778 0.04208880216108 6.941 > 4 63 Li 0.88888888888889 0.77777777777778 0.04208880216108 6.941 > 4 64 Li 0.22222222222222 0.11111111111111 0.54208880216108 6.941 > 4 65 Li 0.55555555555556 0.11111111111111 0.54208880216108 6.941 > 4 66 Li 0.88888888888889 0.11111111111111 0.54208880216108 6.941 > 4 67 Li 0.22222222222222 0.44444444444444 0.54208880216108 6.941 > 4 68 Li 0.55555555555556 0.44444444444444 0.54208880216108 6.941 > 4 69 Li 0.88888888888889 0.44444444444444 0.54208880216108 6.941 > 4 70 Li 0.22222222222222 0.77777777777778 0.54208880216108 6.941 > 4 71 Li 0.55555555555556 0.77777777777778 0.54208880216108 6.941 > 4 72 Li 0.88888888888889 0.77777777777778 0.54208880216108 6.941 > 4 73 Li 0.22222222222222 0.11111111111111 0.20791119783892 6.941 > 5 74 Li 0.55555555555556 0.11111111111111 0.20791119783892 6.941 > 5 75 Li 0.88888888888889 0.11111111111111 0.20791119783892 6.941 > 5 76 Li 0.22222222222222 0.44444444444444 0.20791119783892 6.941 > 5 77 Li 0.55555555555556 0.44444444444444 0.20791119783892 6.941 > 5 78 Li 0.88888888888889 0.44444444444444 0.20791119783892 6.941 > 5 79 Li 0.22222222222222 0.77777777777778 0.20791119783892 6.941 > 5 80 Li 0.55555555555556 0.77777777777778 0.20791119783892 6.941 > 5 81 Li 0.88888888888889 0.77777777777778 0.20791119783892 6.941 > 5 82 Li 0.22222222222222 0.11111111111111 0.70791119783892 6.941 > 5 83 Li 0.55555555555556 0.11111111111111 0.70791119783892 6.941 > 5 84 Li 0.88888888888889 0.11111111111111 0.70791119783892 6.941 > 5 85 Li 0.22222222222222 0.44444444444444 0.70791119783892 6.941 > 5 86 Li 0.55555555555556 0.44444444444444 0.70791119783892 6.941 > 5 87 Li 0.88888888888889 0.44444444444444 0.70791119783892 6.941 > 5 88 Li 0.22222222222222 0.77777777777778 0.70791119783892 6.941 > 5 89 Li 0.55555555555556 0.77777777777778 0.70791119783892 6.941 > 5 90 Li 0.88888888888889 0.77777777777778 0.70791119783892 6.941 > 5 91 Li 0.11111111111111 0.22222222222222 0.45791119783892 6.941 > 6 92 Li 0.44444444444444 0.22222222222222 0.45791119783892 6.941 > 6 93 Li 0.77777777777778 0.22222222222222 0.45791119783892 6.941 > 6 94 Li 0.11111111111111 0.55555555555556 0.45791119783892 6.941 > 6 95 Li 0.44444444444444 0.55555555555556 0.45791119783892 6.941 > 6 96 Li 0.77777777777778 0.55555555555556 0.45791119783892 6.941 > 6 97 Li 0.11111111111111 0.88888888888889 0.45791119783892 6.941 > 6 98 Li 0.44444444444444 0.88888888888889 0.45791119783892 6.941 > 6 99 Li 0.77777777777778 0.88888888888889 0.45791119783892 6.941 > 6 100 Li 0.11111111111111 0.22222222222222 0.95791119783892 6.941 > 6 101 Li 0.44444444444444 0.22222222222222 0.95791119783892 6.941 > 6 102 Li 0.77777777777778 0.22222222222222 0.95791119783892 6.941 > 6 103 Li 0.11111111111111 0.55555555555556 0.95791119783892 6.941 > 6 104 Li 0.44444444444444 0.55555555555556 0.95791119783892 6.941 > 6 105 Li 0.77777777777778 0.55555555555556 0.95791119783892 6.941 > 6 106 Li 0.11111111111111 0.88888888888889 0.95791119783892 6.941 > 6 107 Li 0.44444444444444 0.88888888888889 0.95791119783892 6.941 > 6 108 Li 0.77777777777778 0.88888888888889 0.95791119783892 6.941 > 6 *109 P 0.11111111111111 0.22222222222222 0.12500000000000 30.974 > 7 110 P 0.44444444444444 0.22222222222222 0.12500000000000 30.974 > 7 111 P 0.77777777777778 0.22222222222222 0.12500000000000 30.974 > 7 112 P 0.11111111111111 0.55555555555556 0.12500000000000 30.974 > 7 113 P 0.44444444444444 0.55555555555556 0.12500000000000 30.974 > 7 114 P 0.77777777777778 0.55555555555556 0.12500000000000 30.974 > 7 115 P 0.11111111111111 0.88888888888889 0.12500000000000 30.974 > 7 116 P 0.44444444444444 0.88888888888889 0.12500000000000 30.974 > 7 117 P 0.77777777777778 0.88888888888889 0.12500000000000 30.974 > 7 118 P 0.11111111111111 0.22222222222222 0.62500000000000 30.974 > 7 119 P 0.44444444444444 0.22222222222222 0.62500000000000 30.974 > 7 120 P 0.77777777777778 0.22222222222222 0.62500000000000 30.974 > 7 121 P 0.11111111111111 0.55555555555556 0.62500000000000 30.974 > 7 122 P 0.44444444444444 0.55555555555556 0.62500000000000 30.974 > 7 123 P 0.77777777777778 0.55555555555556 0.62500000000000 30.974 > 7 124 P 0.11111111111111 0.88888888888889 0.62500000000000 30.974 > 7 125 P 0.44444444444444 0.88888888888889 0.62500000000000 30.974 > 7 126 P 0.77777777777778 0.88888888888889 0.62500000000000 30.974 > 7 127 P 0.22222222222222 0.11111111111111 0.37500000000000 30.974 > 8 128 P 0.55555555555556 0.11111111111111 0.37500000000000 30.974 > 8 129 P 0.88888888888889 0.11111111111111 0.37500000000000 30.974 > 8 130 P 0.22222222222222 0.44444444444444 0.37500000000000 30.974 > 8 131 P 0.55555555555556 0.44444444444444 0.37500000000000 30.974 > 8 132 P 0.88888888888889 0.44444444444444 0.37500000000000 30.974 > 8 133 P 0.22222222222222 0.77777777777778 0.37500000000000 30.974 > 8 134 P 0.55555555555556 0.77777777777778 0.37500000000000 30.974 > 8 135 P 0.88888888888889 0.77777777777778 0.37500000000000 30.974 > 8 136 P 0.22222222222222 0.11111111111111 0.87500000000000 30.974 > 8 137 P 0.55555555555556 0.11111111111111 0.87500000000000 30.974 > 8 138 P 0.88888888888889 0.11111111111111 0.87500000000000 30.974 > 8 139 P 0.22222222222222 0.44444444444444 0.87500000000000 30.974 > 8 140 P 0.55555555555556 0.44444444444444 0.87500000000000 30.974 > 8 141 P 0.88888888888889 0.44444444444444 0.87500000000000 30.974 > 8 142 P 0.22222222222222 0.77777777777778 0.87500000000000 30.974 > 8 143 P 0.55555555555556 0.77777777777778 0.87500000000000 30.974 > 8 144 P 0.88888888888889 0.77777777777778 0.87500000000000 30.974 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0789826 -0.0000000 0.0000000 0.0000000 7.0789826 0.0000000 0.0000000 0.0000000 7.4134120 -------------------------- Born effective charges -------------------------- 1 Li 0.9900977 -0.0000000 0.0000000 0.0000000 0.9900977 0.0000000 0.0000000 0.0000000 0.5012470 2 Li 0.9900977 -0.0000000 0.0000000 0.0000000 0.9900977 0.0000000 0.0000000 0.0000000 0.5012470 3 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 4 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 5 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 6 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 7 P -2.5565899 0.0000000 0.0000000 0.0000000 -2.5565899 0.0000000 0.0000000 0.0000000 -2.5384849 8 P -2.5565899 0.0000000 0.0000000 0.0000000 -2.5565899 0.0000000 0.0000000 0.0000000 -2.5384849 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 288 Number of blocks in projector: 324 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (288, 282), data: False |-- (75, 75), data: True |-- (75, 72), data: True |-- (138, 135), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 80 / 80 - Time: 0.153 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.166 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 288 Number of blocks in projector: 324 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (288, 282), data: False |-- (75, 75), data: True |-- (75, 72), data: True |-- (138, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-07 18:37:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:37:41]------------------------- Compiled with OpenMP support (max 32 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.198307479749619 0.000000000000000 0.000000000000000 b -2.099153739874810 3.635840930361393 0.000000000000000 c 0.000000000000000 0.000000000000000 7.499954430000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 3 Li 0.33333333333333 0.66666666666667 0.58417760432217 6.941 4 Li 0.66666666666667 0.33333333333333 0.08417760432217 6.941 5 Li 0.66666666666667 0.33333333333333 0.41582239567783 6.941 6 Li 0.33333333333333 0.66666666666667 0.91582239567783 6.941 7 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 8 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.594922439248858 0.000000000000000 0.000000000000000 b -6.297461219624431 10.907522791084180 0.000000000000000 c 0.000000000000000 0.000000000000000 14.999908860000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.12500000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.12500000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.12500000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.12500000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.12500000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.12500000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.12500000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.12500000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.12500000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.62500000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.62500000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.62500000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.62500000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.62500000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.62500000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.62500000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.62500000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.62500000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.37500000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.37500000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.37500000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.37500000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.37500000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.37500000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.37500000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.37500000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.37500000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.87500000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.87500000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.87500000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.87500000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.87500000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.87500000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.87500000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.87500000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.87500000000000 6.941 > 19 37 Li 0.11111111111111 0.22222222222222 0.29208880216108 6.941 > 37 38 Li 0.44444444444444 0.22222222222222 0.29208880216108 6.941 > 37 39 Li 0.77777777777778 0.22222222222222 0.29208880216108 6.941 > 37 40 Li 0.11111111111111 0.55555555555556 0.29208880216108 6.941 > 37 41 Li 0.44444444444444 0.55555555555556 0.29208880216108 6.941 > 37 42 Li 0.77777777777778 0.55555555555556 0.29208880216108 6.941 > 37 43 Li 0.11111111111111 0.88888888888889 0.29208880216108 6.941 > 37 44 Li 0.44444444444444 0.88888888888889 0.29208880216108 6.941 > 37 45 Li 0.77777777777778 0.88888888888889 0.29208880216108 6.941 > 37 46 Li 0.11111111111111 0.22222222222222 0.79208880216108 6.941 > 37 47 Li 0.44444444444444 0.22222222222222 0.79208880216108 6.941 > 37 48 Li 0.77777777777778 0.22222222222222 0.79208880216108 6.941 > 37 49 Li 0.11111111111111 0.55555555555556 0.79208880216108 6.941 > 37 50 Li 0.44444444444444 0.55555555555556 0.79208880216108 6.941 > 37 51 Li 0.77777777777778 0.55555555555556 0.79208880216108 6.941 > 37 52 Li 0.11111111111111 0.88888888888889 0.79208880216108 6.941 > 37 53 Li 0.44444444444444 0.88888888888889 0.79208880216108 6.941 > 37 54 Li 0.77777777777778 0.88888888888889 0.79208880216108 6.941 > 37 55 Li 0.22222222222222 0.11111111111111 0.04208880216108 6.941 > 55 56 Li 0.55555555555556 0.11111111111111 0.04208880216108 6.941 > 55 57 Li 0.88888888888889 0.11111111111111 0.04208880216108 6.941 > 55 58 Li 0.22222222222222 0.44444444444444 0.04208880216108 6.941 > 55 59 Li 0.55555555555556 0.44444444444444 0.04208880216108 6.941 > 55 60 Li 0.88888888888889 0.44444444444444 0.04208880216108 6.941 > 55 61 Li 0.22222222222222 0.77777777777778 0.04208880216108 6.941 > 55 62 Li 0.55555555555556 0.77777777777778 0.04208880216108 6.941 > 55 63 Li 0.88888888888889 0.77777777777778 0.04208880216108 6.941 > 55 64 Li 0.22222222222222 0.11111111111111 0.54208880216108 6.941 > 55 65 Li 0.55555555555556 0.11111111111111 0.54208880216108 6.941 > 55 66 Li 0.88888888888889 0.11111111111111 0.54208880216108 6.941 > 55 67 Li 0.22222222222222 0.44444444444444 0.54208880216108 6.941 > 55 68 Li 0.55555555555556 0.44444444444444 0.54208880216108 6.941 > 55 69 Li 0.88888888888889 0.44444444444444 0.54208880216108 6.941 > 55 70 Li 0.22222222222222 0.77777777777778 0.54208880216108 6.941 > 55 71 Li 0.55555555555556 0.77777777777778 0.54208880216108 6.941 > 55 72 Li 0.88888888888889 0.77777777777778 0.54208880216108 6.941 > 55 73 Li 0.22222222222222 0.11111111111111 0.20791119783892 6.941 > 73 74 Li 0.55555555555556 0.11111111111111 0.20791119783892 6.941 > 73 75 Li 0.88888888888889 0.11111111111111 0.20791119783892 6.941 > 73 76 Li 0.22222222222222 0.44444444444444 0.20791119783892 6.941 > 73 77 Li 0.55555555555556 0.44444444444444 0.20791119783892 6.941 > 73 78 Li 0.88888888888889 0.44444444444444 0.20791119783892 6.941 > 73 79 Li 0.22222222222222 0.77777777777778 0.20791119783892 6.941 > 73 80 Li 0.55555555555556 0.77777777777778 0.20791119783892 6.941 > 73 81 Li 0.88888888888889 0.77777777777778 0.20791119783892 6.941 > 73 82 Li 0.22222222222222 0.11111111111111 0.70791119783892 6.941 > 73 83 Li 0.55555555555556 0.11111111111111 0.70791119783892 6.941 > 73 84 Li 0.88888888888889 0.11111111111111 0.70791119783892 6.941 > 73 85 Li 0.22222222222222 0.44444444444444 0.70791119783892 6.941 > 73 86 Li 0.55555555555556 0.44444444444444 0.70791119783892 6.941 > 73 87 Li 0.88888888888889 0.44444444444444 0.70791119783892 6.941 > 73 88 Li 0.22222222222222 0.77777777777778 0.70791119783892 6.941 > 73 89 Li 0.55555555555556 0.77777777777778 0.70791119783892 6.941 > 73 90 Li 0.88888888888889 0.77777777777778 0.70791119783892 6.941 > 73 91 Li 0.11111111111111 0.22222222222222 0.45791119783892 6.941 > 91 92 Li 0.44444444444444 0.22222222222222 0.45791119783892 6.941 > 91 93 Li 0.77777777777778 0.22222222222222 0.45791119783892 6.941 > 91 94 Li 0.11111111111111 0.55555555555556 0.45791119783892 6.941 > 91 95 Li 0.44444444444444 0.55555555555556 0.45791119783892 6.941 > 91 96 Li 0.77777777777778 0.55555555555556 0.45791119783892 6.941 > 91 97 Li 0.11111111111111 0.88888888888889 0.45791119783892 6.941 > 91 98 Li 0.44444444444444 0.88888888888889 0.45791119783892 6.941 > 91 99 Li 0.77777777777778 0.88888888888889 0.45791119783892 6.941 > 91 100 Li 0.11111111111111 0.22222222222222 0.95791119783892 6.941 > 91 101 Li 0.44444444444444 0.22222222222222 0.95791119783892 6.941 > 91 102 Li 0.77777777777778 0.22222222222222 0.95791119783892 6.941 > 91 103 Li 0.11111111111111 0.55555555555556 0.95791119783892 6.941 > 91 104 Li 0.44444444444444 0.55555555555556 0.95791119783892 6.941 > 91 105 Li 0.77777777777778 0.55555555555556 0.95791119783892 6.941 > 91 106 Li 0.11111111111111 0.88888888888889 0.95791119783892 6.941 > 91 107 Li 0.44444444444444 0.88888888888889 0.95791119783892 6.941 > 91 108 Li 0.77777777777778 0.88888888888889 0.95791119783892 6.941 > 91 109 P 0.11111111111111 0.22222222222222 0.12500000000000 30.974 > 109 110 P 0.44444444444444 0.22222222222222 0.12500000000000 30.974 > 109 111 P 0.77777777777778 0.22222222222222 0.12500000000000 30.974 > 109 112 P 0.11111111111111 0.55555555555556 0.12500000000000 30.974 > 109 113 P 0.44444444444444 0.55555555555556 0.12500000000000 30.974 > 109 114 P 0.77777777777778 0.55555555555556 0.12500000000000 30.974 > 109 115 P 0.11111111111111 0.88888888888889 0.12500000000000 30.974 > 109 116 P 0.44444444444444 0.88888888888889 0.12500000000000 30.974 > 109 117 P 0.77777777777778 0.88888888888889 0.12500000000000 30.974 > 109 118 P 0.11111111111111 0.22222222222222 0.62500000000000 30.974 > 109 119 P 0.44444444444444 0.22222222222222 0.62500000000000 30.974 > 109 120 P 0.77777777777778 0.22222222222222 0.62500000000000 30.974 > 109 121 P 0.11111111111111 0.55555555555556 0.62500000000000 30.974 > 109 122 P 0.44444444444444 0.55555555555556 0.62500000000000 30.974 > 109 123 P 0.77777777777778 0.55555555555556 0.62500000000000 30.974 > 109 124 P 0.11111111111111 0.88888888888889 0.62500000000000 30.974 > 109 125 P 0.44444444444444 0.88888888888889 0.62500000000000 30.974 > 109 126 P 0.77777777777778 0.88888888888889 0.62500000000000 30.974 > 109 127 P 0.22222222222222 0.11111111111111 0.37500000000000 30.974 > 127 128 P 0.55555555555556 0.11111111111111 0.37500000000000 30.974 > 127 129 P 0.88888888888889 0.11111111111111 0.37500000000000 30.974 > 127 130 P 0.22222222222222 0.44444444444444 0.37500000000000 30.974 > 127 131 P 0.55555555555556 0.44444444444444 0.37500000000000 30.974 > 127 132 P 0.88888888888889 0.44444444444444 0.37500000000000 30.974 > 127 133 P 0.22222222222222 0.77777777777778 0.37500000000000 30.974 > 127 134 P 0.55555555555556 0.77777777777778 0.37500000000000 30.974 > 127 135 P 0.88888888888889 0.77777777777778 0.37500000000000 30.974 > 127 136 P 0.22222222222222 0.11111111111111 0.87500000000000 30.974 > 127 137 P 0.55555555555556 0.11111111111111 0.87500000000000 30.974 > 127 138 P 0.88888888888889 0.11111111111111 0.87500000000000 30.974 > 127 139 P 0.22222222222222 0.44444444444444 0.87500000000000 30.974 > 127 140 P 0.55555555555556 0.44444444444444 0.87500000000000 30.974 > 127 141 P 0.88888888888889 0.44444444444444 0.87500000000000 30.974 > 127 142 P 0.22222222222222 0.77777777777778 0.87500000000000 30.974 > 127 143 P 0.55555555555556 0.77777777777778 0.87500000000000 30.974 > 127 144 P 0.88888888888889 0.77777777777778 0.87500000000000 30.974 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0789826 -0.0000000 0.0000000 0.0000000 7.0789826 0.0000000 0.0000000 0.0000000 7.4134120 -------------------------- Born effective charges -------------------------- 1 Li 0.9900977 -0.0000000 0.0000000 0.0000000 0.9900977 0.0000000 0.0000000 0.0000000 0.5012470 2 Li 0.9900977 -0.0000000 0.0000000 0.0000000 0.9900977 0.0000000 0.0000000 0.0000000 0.5012470 3 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 4 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 5 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 6 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 7 P -2.5565899 0.0000000 0.0000000 0.0000000 -2.5565899 0.0000000 0.0000000 0.0000000 -2.5384849 8 P -2.5565899 0.0000000 0.0000000 0.0000000 -2.5565899 0.0000000 0.0000000 0.0000000 -2.5384849 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-07 18:37:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:37:51]------------------------- Compiled with OpenMP support (max 32 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.198307479749619 0.000000000000000 0.000000000000000 b -2.099153739874810 3.635840930361393 0.000000000000000 c 0.000000000000000 0.000000000000000 7.499954430000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 3 Li 0.33333333333333 0.66666666666667 0.58417760432217 6.941 4 Li 0.66666666666667 0.33333333333333 0.08417760432217 6.941 5 Li 0.66666666666667 0.33333333333333 0.41582239567783 6.941 6 Li 0.33333333333333 0.66666666666667 0.91582239567783 6.941 7 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 8 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.594922439248858 0.000000000000000 0.000000000000000 b -6.297461219624431 10.907522791084180 0.000000000000000 c 0.000000000000000 0.000000000000000 14.999908860000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.12500000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.12500000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.12500000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.12500000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.12500000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.12500000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.12500000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.12500000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.12500000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.62500000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.62500000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.62500000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.62500000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.62500000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.62500000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.62500000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.62500000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.62500000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.37500000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.37500000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.37500000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.37500000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.37500000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.37500000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.37500000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.37500000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.37500000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.87500000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.87500000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.87500000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.87500000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.87500000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.87500000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.87500000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.87500000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.87500000000000 6.941 > 19 37 Li 0.11111111111111 0.22222222222222 0.29208880216108 6.941 > 37 38 Li 0.44444444444444 0.22222222222222 0.29208880216108 6.941 > 37 39 Li 0.77777777777778 0.22222222222222 0.29208880216108 6.941 > 37 40 Li 0.11111111111111 0.55555555555556 0.29208880216108 6.941 > 37 41 Li 0.44444444444444 0.55555555555556 0.29208880216108 6.941 > 37 42 Li 0.77777777777778 0.55555555555556 0.29208880216108 6.941 > 37 43 Li 0.11111111111111 0.88888888888889 0.29208880216108 6.941 > 37 44 Li 0.44444444444444 0.88888888888889 0.29208880216108 6.941 > 37 45 Li 0.77777777777778 0.88888888888889 0.29208880216108 6.941 > 37 46 Li 0.11111111111111 0.22222222222222 0.79208880216108 6.941 > 37 47 Li 0.44444444444444 0.22222222222222 0.79208880216108 6.941 > 37 48 Li 0.77777777777778 0.22222222222222 0.79208880216108 6.941 > 37 49 Li 0.11111111111111 0.55555555555556 0.79208880216108 6.941 > 37 50 Li 0.44444444444444 0.55555555555556 0.79208880216108 6.941 > 37 51 Li 0.77777777777778 0.55555555555556 0.79208880216108 6.941 > 37 52 Li 0.11111111111111 0.88888888888889 0.79208880216108 6.941 > 37 53 Li 0.44444444444444 0.88888888888889 0.79208880216108 6.941 > 37 54 Li 0.77777777777778 0.88888888888889 0.79208880216108 6.941 > 37 55 Li 0.22222222222222 0.11111111111111 0.04208880216108 6.941 > 55 56 Li 0.55555555555556 0.11111111111111 0.04208880216108 6.941 > 55 57 Li 0.88888888888889 0.11111111111111 0.04208880216108 6.941 > 55 58 Li 0.22222222222222 0.44444444444444 0.04208880216108 6.941 > 55 59 Li 0.55555555555556 0.44444444444444 0.04208880216108 6.941 > 55 60 Li 0.88888888888889 0.44444444444444 0.04208880216108 6.941 > 55 61 Li 0.22222222222222 0.77777777777778 0.04208880216108 6.941 > 55 62 Li 0.55555555555556 0.77777777777778 0.04208880216108 6.941 > 55 63 Li 0.88888888888889 0.77777777777778 0.04208880216108 6.941 > 55 64 Li 0.22222222222222 0.11111111111111 0.54208880216108 6.941 > 55 65 Li 0.55555555555556 0.11111111111111 0.54208880216108 6.941 > 55 66 Li 0.88888888888889 0.11111111111111 0.54208880216108 6.941 > 55 67 Li 0.22222222222222 0.44444444444444 0.54208880216108 6.941 > 55 68 Li 0.55555555555556 0.44444444444444 0.54208880216108 6.941 > 55 69 Li 0.88888888888889 0.44444444444444 0.54208880216108 6.941 > 55 70 Li 0.22222222222222 0.77777777777778 0.54208880216108 6.941 > 55 71 Li 0.55555555555556 0.77777777777778 0.54208880216108 6.941 > 55 72 Li 0.88888888888889 0.77777777777778 0.54208880216108 6.941 > 55 73 Li 0.22222222222222 0.11111111111111 0.20791119783892 6.941 > 73 74 Li 0.55555555555556 0.11111111111111 0.20791119783892 6.941 > 73 75 Li 0.88888888888889 0.11111111111111 0.20791119783892 6.941 > 73 76 Li 0.22222222222222 0.44444444444444 0.20791119783892 6.941 > 73 77 Li 0.55555555555556 0.44444444444444 0.20791119783892 6.941 > 73 78 Li 0.88888888888889 0.44444444444444 0.20791119783892 6.941 > 73 79 Li 0.22222222222222 0.77777777777778 0.20791119783892 6.941 > 73 80 Li 0.55555555555556 0.77777777777778 0.20791119783892 6.941 > 73 81 Li 0.88888888888889 0.77777777777778 0.20791119783892 6.941 > 73 82 Li 0.22222222222222 0.11111111111111 0.70791119783892 6.941 > 73 83 Li 0.55555555555556 0.11111111111111 0.70791119783892 6.941 > 73 84 Li 0.88888888888889 0.11111111111111 0.70791119783892 6.941 > 73 85 Li 0.22222222222222 0.44444444444444 0.70791119783892 6.941 > 73 86 Li 0.55555555555556 0.44444444444444 0.70791119783892 6.941 > 73 87 Li 0.88888888888889 0.44444444444444 0.70791119783892 6.941 > 73 88 Li 0.22222222222222 0.77777777777778 0.70791119783892 6.941 > 73 89 Li 0.55555555555556 0.77777777777778 0.70791119783892 6.941 > 73 90 Li 0.88888888888889 0.77777777777778 0.70791119783892 6.941 > 73 91 Li 0.11111111111111 0.22222222222222 0.45791119783892 6.941 > 91 92 Li 0.44444444444444 0.22222222222222 0.45791119783892 6.941 > 91 93 Li 0.77777777777778 0.22222222222222 0.45791119783892 6.941 > 91 94 Li 0.11111111111111 0.55555555555556 0.45791119783892 6.941 > 91 95 Li 0.44444444444444 0.55555555555556 0.45791119783892 6.941 > 91 96 Li 0.77777777777778 0.55555555555556 0.45791119783892 6.941 > 91 97 Li 0.11111111111111 0.88888888888889 0.45791119783892 6.941 > 91 98 Li 0.44444444444444 0.88888888888889 0.45791119783892 6.941 > 91 99 Li 0.77777777777778 0.88888888888889 0.45791119783892 6.941 > 91 100 Li 0.11111111111111 0.22222222222222 0.95791119783892 6.941 > 91 101 Li 0.44444444444444 0.22222222222222 0.95791119783892 6.941 > 91 102 Li 0.77777777777778 0.22222222222222 0.95791119783892 6.941 > 91 103 Li 0.11111111111111 0.55555555555556 0.95791119783892 6.941 > 91 104 Li 0.44444444444444 0.55555555555556 0.95791119783892 6.941 > 91 105 Li 0.77777777777778 0.55555555555556 0.95791119783892 6.941 > 91 106 Li 0.11111111111111 0.88888888888889 0.95791119783892 6.941 > 91 107 Li 0.44444444444444 0.88888888888889 0.95791119783892 6.941 > 91 108 Li 0.77777777777778 0.88888888888889 0.95791119783892 6.941 > 91 109 P 0.11111111111111 0.22222222222222 0.12500000000000 30.974 > 109 110 P 0.44444444444444 0.22222222222222 0.12500000000000 30.974 > 109 111 P 0.77777777777778 0.22222222222222 0.12500000000000 30.974 > 109 112 P 0.11111111111111 0.55555555555556 0.12500000000000 30.974 > 109 113 P 0.44444444444444 0.55555555555556 0.12500000000000 30.974 > 109 114 P 0.77777777777778 0.55555555555556 0.12500000000000 30.974 > 109 115 P 0.11111111111111 0.88888888888889 0.12500000000000 30.974 > 109 116 P 0.44444444444444 0.88888888888889 0.12500000000000 30.974 > 109 117 P 0.77777777777778 0.88888888888889 0.12500000000000 30.974 > 109 118 P 0.11111111111111 0.22222222222222 0.62500000000000 30.974 > 109 119 P 0.44444444444444 0.22222222222222 0.62500000000000 30.974 > 109 120 P 0.77777777777778 0.22222222222222 0.62500000000000 30.974 > 109 121 P 0.11111111111111 0.55555555555556 0.62500000000000 30.974 > 109 122 P 0.44444444444444 0.55555555555556 0.62500000000000 30.974 > 109 123 P 0.77777777777778 0.55555555555556 0.62500000000000 30.974 > 109 124 P 0.11111111111111 0.88888888888889 0.62500000000000 30.974 > 109 125 P 0.44444444444444 0.88888888888889 0.62500000000000 30.974 > 109 126 P 0.77777777777778 0.88888888888889 0.62500000000000 30.974 > 109 127 P 0.22222222222222 0.11111111111111 0.37500000000000 30.974 > 127 128 P 0.55555555555556 0.11111111111111 0.37500000000000 30.974 > 127 129 P 0.88888888888889 0.11111111111111 0.37500000000000 30.974 > 127 130 P 0.22222222222222 0.44444444444444 0.37500000000000 30.974 > 127 131 P 0.55555555555556 0.44444444444444 0.37500000000000 30.974 > 127 132 P 0.88888888888889 0.44444444444444 0.37500000000000 30.974 > 127 133 P 0.22222222222222 0.77777777777778 0.37500000000000 30.974 > 127 134 P 0.55555555555556 0.77777777777778 0.37500000000000 30.974 > 127 135 P 0.88888888888889 0.77777777777778 0.37500000000000 30.974 > 127 136 P 0.22222222222222 0.11111111111111 0.87500000000000 30.974 > 127 137 P 0.55555555555556 0.11111111111111 0.87500000000000 30.974 > 127 138 P 0.88888888888889 0.11111111111111 0.87500000000000 30.974 > 127 139 P 0.22222222222222 0.44444444444444 0.87500000000000 30.974 > 127 140 P 0.55555555555556 0.44444444444444 0.87500000000000 30.974 > 127 141 P 0.88888888888889 0.44444444444444 0.87500000000000 30.974 > 127 142 P 0.22222222222222 0.77777777777778 0.87500000000000 30.974 > 127 143 P 0.55555555555556 0.77777777777778 0.87500000000000 30.974 > 127 144 P 0.88888888888889 0.77777777777778 0.87500000000000 30.974 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0789826 -0.0000000 0.0000000 0.0000000 7.0789826 0.0000000 0.0000000 0.0000000 7.4134120 -------------------------- Born effective charges -------------------------- 1 Li 0.9900977 -0.0000000 0.0000000 0.0000000 0.9900977 0.0000000 0.0000000 0.0000000 0.5012470 2 Li 0.9900977 -0.0000000 0.0000000 0.0000000 0.9900977 0.0000000 0.0000000 0.0000000 0.5012470 3 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 4 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 5 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 6 Li 0.7832461 -0.0000000 0.0000000 0.0000000 0.7832461 0.0000000 0.0000000 0.0000000 1.0186190 7 P -2.5565899 0.0000000 0.0000000 0.0000000 -2.5565899 0.0000000 0.0000000 0.0000000 -2.5384849 8 P -2.5565899 0.0000000 0.0000000 0.0000000 -2.5565899 0.0000000 0.0000000 0.0000000 -2.5384849 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 7 ] 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: 0.86, Number of G-points: 313, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 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 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 9.889 ( 0.000 0.000 0.000) 0.000 9.889 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.479 ( 0.000 0.000 0.000) 0.000 10.903 ( 0.000 0.000 0.000) 0.000 14.061 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.451 ( 0.000 0.000 0.000) 0.000 14.451 ( 0.000 0.000 0.000) 0.000 14.788 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 34.947 20.177 0.000) 40.353 0.962 ( 41.983 24.239 0.000) 48.478 1.602 ( 69.838 40.321 0.000) 80.641 3.899 ( 4.430 2.558 0.000) 5.116 4.115 ( 22.534 13.010 0.000) 26.020 5.664 ( -21.734 -12.548 0.000) 25.096 6.253 ( -8.839 -5.103 0.000) 10.206 6.885 ( -2.998 -1.731 0.000) 3.462 6.890 ( -2.001 -1.155 0.000) 2.310 8.030 ( 17.429 10.062 0.000) 20.125 8.349 ( -5.674 -3.276 0.000) 6.552 9.768 ( -18.090 -10.444 0.000) 20.888 9.839 ( -3.371 -1.946 0.000) 3.892 9.928 ( 3.376 1.949 0.000) 3.899 10.032 ( -2.661 -1.536 0.000) 3.073 10.498 ( 8.112 4.684 0.000) 9.367 10.566 ( 6.776 3.912 0.000) 7.824 10.896 ( -0.560 -0.323 0.000) 0.646 14.037 ( -3.659 -2.113 0.000) 4.226 14.287 ( 0.773 0.446 0.000) 0.893 14.308 ( -9.023 -5.210 0.000) 10.419 14.467 ( 1.183 0.683 0.000) 1.366 14.868 ( 5.347 3.087 0.000) 6.174 15.060 ( 2.150 1.241 0.000) 2.483 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 32.164 18.570 0.000) 37.140 1.896 ( 40.171 23.193 0.000) 46.386 3.150 ( 66.287 38.271 0.000) 76.541 4.042 ( 7.878 4.549 0.000) 9.097 4.799 ( 35.964 20.764 0.000) 41.527 5.089 ( -27.059 -15.623 0.000) 31.245 5.962 ( -16.298 -9.410 0.000) 18.819 6.791 ( -5.035 -2.907 0.000) 5.814 6.830 ( -3.623 -2.092 0.000) 4.183 8.155 ( -11.381 -6.571 0.000) 13.141 8.433 ( 15.890 9.174 0.000) 18.349 9.342 ( -18.827 -10.870 0.000) 21.740 9.788 ( -0.154 -0.089 0.000) 0.178 9.961 ( -3.195 -1.845 0.000) 3.690 10.033 ( 5.641 3.257 0.000) 6.514 10.593 ( -0.051 -0.029 0.000) 0.059 10.747 ( 8.463 4.886 0.000) 9.772 10.882 ( -0.408 -0.235 0.000) 0.471 13.797 ( -16.590 -9.578 0.000) 19.156 14.182 ( -2.582 -1.490 0.000) 2.981 14.311 ( 1.227 0.708 0.000) 1.417 14.491 ( 0.699 0.403 0.000) 0.807 15.003 ( 6.154 3.553 0.000) 7.106 15.117 ( 2.950 1.703 0.000) 3.406 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 26.941 15.554 0.000) 31.108 2.775 ( 37.156 21.452 0.000) 42.904 4.243 ( 9.544 5.510 0.000) 11.020 4.493 ( -24.553 -14.176 0.000) 28.351 4.588 ( 59.919 34.594 0.000) 69.189 5.539 ( -20.326 -11.735 0.000) 23.471 5.677 ( 40.220 23.221 0.000) 46.442 6.667 ( -5.763 -3.327 0.000) 6.654 6.716 ( -6.514 -3.761 0.000) 7.522 7.836 ( -16.604 -9.587 0.000) 19.173 8.692 ( 6.664 3.847 0.000) 7.694 8.931 ( -17.146 -9.899 0.000) 19.799 9.854 ( 5.723 3.304 0.000) 6.608 9.905 ( -1.465 -0.846 0.000) 1.691 10.172 ( 6.382 3.684 0.000) 7.369 10.499 ( -7.921 -4.573 0.000) 9.146 10.847 ( 0.077 0.044 0.000) 0.088 10.971 ( 8.558 4.941 0.000) 9.882 13.369 ( -20.063 -11.583 0.000) 23.167 14.126 ( -2.838 -1.638 0.000) 3.277 14.333 ( 0.483 0.279 0.000) 0.558 14.491 ( -0.717 -0.414 0.000) 0.828 15.074 ( -0.271 -0.157 0.000) 0.313 15.251 ( 8.813 5.088 0.000) 10.176 ======================= Grid point 4 (5/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( 17.572 10.145 0.000) 20.291 3.571 ( 32.747 18.907 0.000) 37.813 4.006 ( -17.849 -10.305 0.000) 20.610 4.460 ( 9.322 5.382 0.000) 10.765 5.084 ( -18.451 -10.653 0.000) 21.306 5.841 ( 49.866 28.790 0.000) 57.581 6.534 ( -9.399 -5.427 0.000) 10.853 6.539 ( -5.331 -3.078 0.000) 6.156 6.575 ( 37.962 21.917 0.000) 43.834 7.415 ( -20.174 -11.647 0.000) 23.295 8.574 ( -14.012 -8.090 0.000) 16.179 8.760 ( 0.202 0.117 0.000) 0.233 9.898 ( 0.820 0.473 0.000) 0.947 10.006 ( 6.555 3.785 0.000) 7.570 10.258 ( -12.658 -7.308 0.000) 14.616 10.313 ( 5.794 3.345 0.000) 6.690 10.853 ( 0.806 0.466 0.000) 0.931 11.168 ( 8.417 4.860 0.000) 9.719 12.921 ( -18.798 -10.853 0.000) 21.706 14.054 ( -3.381 -1.952 0.000) 3.904 14.324 ( -1.317 -0.761 0.000) 1.521 14.463 ( -1.584 -0.915 0.000) 1.829 15.025 ( -3.773 -2.178 0.000) 4.357 15.461 ( 8.968 5.178 0.000) 10.356 ======================= Grid point 5 (6/96) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 3.228 1.864 0.000) 3.728 3.693 ( -10.057 -5.806 0.000) 11.613 4.236 ( 24.584 14.194 0.000) 28.387 4.669 ( 9.952 5.746 0.000) 11.492 4.775 ( -7.401 -4.273 0.000) 8.546 6.300 ( -10.857 -6.268 0.000) 12.537 6.431 ( -4.034 -2.329 0.000) 4.658 6.820 ( 35.902 20.728 0.000) 41.456 6.941 ( -21.017 -12.134 0.000) 24.269 7.347 ( 28.410 16.403 0.000) 32.805 8.316 ( -7.844 -4.529 0.000) 9.058 8.736 ( -1.700 -0.982 0.000) 1.963 9.933 ( 2.003 1.157 0.000) 2.313 9.959 ( -12.905 -7.451 0.000) 14.901 10.120 ( 3.380 1.952 0.000) 3.903 10.428 ( 4.291 2.478 0.000) 4.955 10.886 ( 1.939 1.120 0.000) 2.240 11.342 ( 6.702 3.869 0.000) 7.739 12.542 ( -14.081 -8.130 0.000) 16.260 13.978 ( -3.122 -1.803 0.000) 3.605 14.279 ( -2.414 -1.394 0.000) 2.788 14.425 ( -1.705 -0.984 0.000) 1.968 14.916 ( -5.394 -3.114 0.000) 6.229 15.639 ( 6.562 3.789 0.000) 7.577 ======================= Grid point 6 (7/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( -4.289 -2.476 0.000) 4.952 3.528 ( -4.705 -2.716 0.000) 5.433 4.592 ( 7.070 4.082 0.000) 8.164 4.740 ( 2.348 1.356 0.000) 2.711 4.982 ( 16.466 9.507 0.000) 19.013 6.070 ( -8.475 -4.893 0.000) 9.786 6.360 ( -2.163 -1.249 0.000) 2.498 6.493 ( -17.358 -10.022 0.000) 20.044 7.451 ( 19.418 11.211 0.000) 22.422 7.754 ( 6.384 3.686 0.000) 7.372 8.286 ( 5.402 3.119 0.000) 6.238 8.699 ( -1.331 -0.769 0.000) 1.537 9.709 ( -8.364 -4.829 0.000) 9.658 9.977 ( 1.559 0.900 0.000) 1.800 10.166 ( 0.981 0.566 0.000) 1.132 10.503 ( 2.261 1.305 0.000) 2.611 10.929 ( 1.550 0.895 0.000) 1.790 11.462 ( 3.742 2.161 0.000) 4.321 12.299 ( -7.194 -4.153 0.000) 8.307 13.918 ( -2.070 -1.195 0.000) 2.390 14.229 ( -1.722 -0.994 0.000) 1.989 14.390 ( -1.220 -0.705 0.000) 1.409 14.803 ( -4.087 -2.360 0.000) 4.720 15.752 ( 3.344 1.931 0.000) 3.862 ======================= Grid point 7 (8/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 0.000 0.000 0.000) 0.000 3.476 ( -0.000 -0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 5.217 ( -0.000 -0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 7.683 ( 0.000 0.000 0.000) 0.000 7.784 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.683 ( 0.000 0.000 0.000) 0.000 9.609 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 10.529 ( 0.000 0.000 0.000) 0.000 10.948 ( 0.000 0.000 0.000) 0.000 11.506 ( 0.000 0.000 0.000) 0.000 12.218 ( 0.000 0.000 0.000) 0.000 13.893 ( 0.000 0.000 0.000) 0.000 14.209 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 0.000) 0.000 14.753 ( 0.000 0.000 0.000) 0.000 15.790 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/96) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 19.195 33.247 0.000) 38.390 1.681 ( 24.756 42.878 0.000) 49.512 2.717 ( 37.653 65.217 0.000) 75.306 4.122 ( 8.317 14.406 0.000) 16.634 4.472 ( 15.753 27.284 0.000) 31.505 5.273 ( -14.263 -24.705 0.000) 28.526 5.992 ( -11.772 -20.389 0.000) 23.543 6.806 ( -3.204 -5.549 0.000) 6.408 6.925 ( 2.034 3.523 0.000) 4.068 8.241 ( -4.536 -7.856 0.000) 9.071 8.312 ( 8.998 15.585 0.000) 17.996 9.431 ( -12.039 -20.852 0.000) 24.077 9.756 ( -2.923 -5.062 0.000) 5.845 9.948 ( -3.422 -5.928 0.000) 6.845 10.044 ( 5.450 9.440 0.000) 10.900 10.629 ( 3.122 5.407 0.000) 6.243 10.690 ( 4.568 7.912 0.000) 9.136 10.884 ( -0.472 -0.818 0.000) 0.945 13.954 ( -4.405 -7.630 0.000) 8.810 14.053 ( -8.079 -13.993 0.000) 16.158 14.401 ( 1.662 2.879 0.000) 3.325 14.479 ( 2.626 4.549 0.000) 5.253 14.971 ( 3.498 6.059 0.000) 6.996 15.085 ( 0.743 1.286 0.000) 1.485 ======================= Grid point 17 (10/96) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 22.109 26.281 0.000) 34.343 2.535 ( 27.297 38.753 0.000) 47.402 3.983 ( 41.892 41.308 0.000) 58.833 4.424 ( 5.451 34.230 0.000) 34.661 4.756 ( -21.319 -16.901 0.000) 27.206 5.178 ( 37.526 18.557 0.000) 41.864 5.528 ( -11.075 -31.762 0.000) 33.637 6.665 ( -5.560 -8.004 0.000) 9.746 6.978 ( -5.992 12.544 0.000) 13.902 8.030 ( -12.333 -6.253 0.000) 13.827 8.569 ( 9.163 3.664 0.000) 9.868 9.017 ( -11.793 -20.451 0.000) 23.608 9.683 ( 2.628 -8.033 0.000) 8.452 9.828 ( -0.983 -9.845 0.000) 9.894 10.274 ( 4.270 18.738 0.000) 19.219 10.656 ( -5.527 3.881 0.000) 6.754 10.843 ( 2.732 3.481 0.000) 4.425 10.881 ( 3.967 1.001 0.000) 4.092 13.618 ( -20.685 -8.549 0.000) 22.382 13.901 ( 5.738 -19.650 0.000) 20.471 14.446 ( 0.170 3.588 0.000) 3.592 14.569 ( -2.132 9.544 0.000) 9.779 15.073 ( 0.433 2.177 0.000) 2.220 15.138 ( 7.305 1.401 0.000) 7.438 ======================= Grid point 18 (11/96) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 18.040 20.382 0.000) 27.219 3.350 ( 25.537 35.062 0.000) 43.376 4.244 ( -22.253 -10.987 0.000) 24.817 4.525 ( 1.271 23.154 0.000) 23.189 5.039 ( -6.274 -35.051 0.000) 35.608 5.366 ( 43.425 41.614 0.000) 60.145 6.028 ( 42.552 12.191 0.000) 44.264 6.462 ( -6.894 -11.365 0.000) 13.293 6.958 ( -14.468 18.858 0.000) 23.768 7.703 ( -19.645 -3.802 0.000) 20.009 8.646 ( -9.351 -18.009 0.000) 20.292 8.691 ( 5.680 -3.843 0.000) 6.858 9.693 ( 10.394 -13.024 0.000) 16.663 9.734 ( 3.277 -13.275 0.000) 13.674 10.516 ( -1.594 23.606 0.000) 23.659 10.531 ( -13.218 4.623 0.000) 14.003 10.847 ( 0.088 -0.049 0.000) 0.101 11.053 ( 9.867 3.379 0.000) 10.429 13.165 ( -21.319 -9.192 0.000) 23.216 13.811 ( 7.175 -21.092 0.000) 22.279 14.464 ( -0.535 0.280 0.000) 0.603 14.589 ( -8.608 13.960 0.000) 16.400 15.047 ( -2.166 -2.766 0.000) 3.513 15.328 ( 10.767 2.736 0.000) 11.109 ======================= Grid point 19 (12/96) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 6.068 12.364 0.000) 13.773 3.800 ( -14.980 -12.898 0.000) 19.768 4.081 ( 21.398 31.516 0.000) 38.094 4.692 ( 1.148 -23.291 0.000) 23.319 4.730 ( -2.090 21.330 0.000) 21.433 6.213 ( -6.677 -15.552 0.000) 16.925 6.422 ( 38.167 28.854 0.000) 47.846 6.764 ( 30.634 -2.523 0.000) 30.737 6.868 ( -18.986 21.730 0.000) 28.856 7.360 ( -14.795 5.959 0.000) 15.951 8.354 ( -6.317 -13.642 0.000) 15.034 8.711 ( 2.364 -4.761 0.000) 5.316 9.664 ( 5.126 -16.858 0.000) 17.620 9.760 ( 14.845 -18.155 0.000) 23.452 10.336 ( -15.621 8.148 0.000) 17.618 10.655 ( -6.273 18.563 0.000) 19.594 10.869 ( 1.496 1.598 0.000) 2.189 11.264 ( 8.930 6.131 0.000) 10.832 12.741 ( -18.150 -7.499 0.000) 19.638 13.730 ( 7.833 -21.466 0.000) 22.850 14.436 ( -1.428 -1.886 0.000) 2.365 14.564 ( -11.268 15.813 0.000) 19.417 14.954 ( -3.994 -4.910 0.000) 6.329 15.528 ( 9.645 1.782 0.000) 9.808 ======================= Grid point 20 (13/96) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.984 ( -7.213 -9.317 0.000) 11.782 3.564 ( -2.568 -3.718 0.000) 4.518 4.640 ( 7.990 -5.737 0.000) 9.837 4.650 ( 7.573 27.284 0.000) 28.316 4.912 ( 4.400 17.796 0.000) 18.332 5.943 ( -4.181 -19.424 0.000) 19.869 6.692 ( -15.301 -11.114 0.000) 18.912 6.758 ( -18.969 22.505 0.000) 29.433 7.199 ( 25.441 17.004 0.000) 30.600 7.591 ( 16.902 6.435 0.000) 18.086 8.203 ( 2.432 -6.300 0.000) 6.753 8.695 ( 0.529 -2.891 0.000) 2.939 9.557 ( 3.084 -18.956 0.000) 19.206 9.826 ( 15.350 -21.233 0.000) 26.200 10.198 ( -11.444 11.282 0.000) 16.070 10.696 ( -6.150 12.661 0.000) 14.076 10.911 ( 1.292 1.410 0.000) 1.912 11.454 ( 4.235 8.639 0.000) 9.622 12.424 ( -12.052 -3.975 0.000) 12.690 13.659 ( 8.539 -21.019 0.000) 22.688 14.393 ( -1.155 -1.895 0.000) 2.219 14.522 ( -11.933 16.356 0.000) 20.247 14.830 ( -3.955 -5.538 0.000) 6.805 15.679 ( 6.641 0.311 0.000) 6.648 ======================= Grid point 21 (14/96) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( 2.746 -19.670 0.000) 19.860 3.542 ( -3.293 5.734 0.000) 6.612 4.756 ( 5.000 1.289 0.000) 5.163 4.826 ( -8.133 19.021 0.000) 20.687 5.240 ( 6.485 15.876 0.000) 17.149 5.729 ( 3.767 -20.268 0.000) 20.615 6.348 ( -12.004 -4.094 0.000) 12.683 6.683 ( -15.847 23.254 0.000) 28.140 7.613 ( 10.248 4.921 0.000) 11.368 7.744 ( 2.914 -3.994 0.000) 4.944 8.308 ( 8.367 -1.336 0.000) 8.473 8.680 ( 0.093 -1.043 0.000) 1.047 9.435 ( 5.214 -17.280 0.000) 18.049 9.861 ( 14.096 -22.625 0.000) 26.656 10.155 ( -7.392 11.240 0.000) 13.453 10.708 ( -5.684 10.451 0.000) 11.896 10.935 ( 0.932 -0.478 0.000) 1.047 11.563 ( -1.425 8.234 0.000) 8.356 12.261 ( -4.882 0.324 0.000) 4.892 13.614 ( 10.031 -19.909 0.000) 22.293 14.366 ( 0.058 -1.457 0.000) 1.458 14.489 ( -11.312 17.569 0.000) 20.896 14.736 ( -0.727 -4.209 0.000) 4.271 15.757 ( 3.134 -1.435 0.000) 3.447 ======================= Grid point 31 (15/96) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 15.143 26.229 0.000) 30.287 3.321 ( 22.976 39.796 0.000) 45.952 4.451 ( -8.272 -14.327 0.000) 16.543 4.682 ( 17.004 29.451 0.000) 34.007 4.832 ( -21.127 -36.593 0.000) 42.254 5.270 ( 27.051 46.854 0.000) 54.102 5.585 ( 14.406 24.952 0.000) 28.812 6.473 ( -6.692 -11.590 0.000) 13.383 7.222 ( 6.173 10.692 0.000) 12.346 7.887 ( -5.249 -9.092 0.000) 10.499 8.583 ( -0.839 -1.453 0.000) 1.678 8.605 ( -11.589 -20.074 0.000) 23.179 9.537 ( -3.591 -6.219 0.000) 7.181 9.634 ( -5.263 -9.115 0.000) 10.525 10.679 ( -1.131 -1.959 0.000) 2.262 10.682 ( 12.079 20.921 0.000) 24.157 10.852 ( -0.381 -0.660 0.000) 0.763 10.947 ( 2.434 4.215 0.000) 4.867 13.414 ( -9.941 -17.219 0.000) 19.882 13.532 ( -6.998 -12.121 0.000) 13.996 14.467 ( -0.248 -0.429 0.000) 0.496 14.762 ( 4.502 7.797 0.000) 9.003 15.059 ( -1.619 -2.804 0.000) 3.237 15.213 ( 3.494 6.052 0.000) 6.988 ======================= Grid point 32 (16/96) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 10.557 20.132 0.000) 22.732 3.986 ( -27.045 -22.762 0.000) 35.349 4.071 ( 20.628 36.704 0.000) 42.103 4.370 ( 6.071 -23.201 0.000) 23.982 5.100 ( -3.795 33.374 0.000) 33.589 6.104 ( 29.934 19.051 0.000) 35.482 6.210 ( -8.957 -14.506 0.000) 17.048 6.231 ( 32.558 23.151 0.000) 39.950 7.357 ( -8.908 20.402 0.000) 22.262 7.659 ( -14.235 -1.941 0.000) 14.366 8.269 ( -4.760 -19.166 0.000) 19.748 8.554 ( 4.938 -9.474 0.000) 10.683 9.445 ( 2.916 -11.535 0.000) 11.898 9.481 ( -0.960 -11.570 0.000) 11.610 10.591 ( -7.729 0.906 0.000) 7.782 10.838 ( -0.983 0.399 0.000) 1.061 10.936 ( -3.702 12.537 0.000) 13.072 11.148 ( 14.111 10.613 0.000) 17.657 12.999 ( -19.902 -8.363 0.000) 21.588 13.394 ( 5.898 -20.110 0.000) 20.957 14.439 ( -1.332 -2.252 0.000) 2.616 14.842 ( -4.254 8.268 0.000) 9.298 14.984 ( -4.430 -1.245 0.000) 4.602 15.367 ( 9.474 1.638 0.000) 9.615 ======================= Grid point 33 (17/96) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( -16.829 -20.508 0.000) 26.529 3.557 ( 1.339 1.189 0.000) 1.791 4.393 ( 11.684 -5.560 0.000) 12.940 4.735 ( 16.706 33.317 0.000) 37.271 5.262 ( -13.190 31.715 0.000) 34.348 5.891 ( -9.699 -17.487 0.000) 19.996 6.612 ( 17.131 -7.672 0.000) 18.771 6.964 ( 24.218 23.289 0.000) 33.599 7.327 ( -19.188 23.926 0.000) 30.669 7.479 ( -2.156 3.307 0.000) 3.948 8.071 ( 1.257 -14.138 0.000) 14.194 8.578 ( 7.969 -8.692 0.000) 11.792 9.353 ( 0.278 -14.692 0.000) 14.694 9.402 ( 8.611 -17.601 0.000) 19.595 10.466 ( -9.322 4.816 0.000) 10.492 10.830 ( -1.025 1.585 0.000) 1.888 10.950 ( -2.846 3.768 0.000) 4.722 11.471 ( 7.665 14.979 0.000) 16.827 12.623 ( -15.896 -4.589 0.000) 16.545 13.312 ( 7.619 -20.054 0.000) 21.452 14.388 ( -1.301 -2.851 0.000) 3.134 14.791 ( -4.569 -2.253 0.000) 5.094 14.906 ( -8.941 9.157 0.000) 12.798 15.538 ( 9.314 -0.592 0.000) 9.333 ======================= Grid point 34 (18/96) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( -6.130 -36.995 0.000) 37.500 3.674 ( -1.246 12.787 0.000) 12.848 4.610 ( 13.658 2.244 0.000) 13.841 5.255 ( -1.250 32.467 0.000) 32.491 5.330 ( -3.682 24.158 0.000) 24.437 5.558 ( -6.772 -20.011 0.000) 21.126 6.527 ( -11.602 -5.577 0.000) 12.873 7.221 ( -19.465 23.812 0.000) 30.756 7.464 ( 14.587 9.590 0.000) 17.457 7.598 ( 8.525 -4.783 0.000) 9.775 8.089 ( 12.489 -5.106 0.000) 13.493 8.632 ( 4.687 -3.335 0.000) 5.753 9.193 ( 0.923 -18.778 0.000) 18.800 9.386 ( 12.799 -22.998 0.000) 26.319 10.385 ( -7.515 7.934 0.000) 10.928 10.835 ( -1.068 2.961 0.000) 3.148 10.929 ( -1.446 -0.158 0.000) 1.454 11.685 ( 0.726 13.613 0.000) 13.633 12.386 ( -9.241 0.099 0.000) 9.242 13.259 ( 8.669 -18.887 0.000) 20.781 14.348 ( -0.265 -2.398 0.000) 2.413 14.683 ( -1.802 -6.635 0.000) 6.876 14.857 ( -10.459 14.579 0.000) 17.943 15.657 ( 6.223 -2.308 0.000) 6.638 ======================= Grid point 35 (19/96) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 17.613 -30.506 0.000) 35.226 3.728 ( -6.931 12.005 0.000) 13.862 4.782 ( -0.035 0.061 0.000) 0.071 5.303 ( -16.420 28.440 0.000) 32.839 5.361 ( 9.295 -16.100 0.000) 18.591 5.559 ( -8.766 15.183 0.000) 17.532 6.348 ( -2.367 4.100 0.000) 4.734 7.167 ( -14.724 25.502 0.000) 29.447 7.620 ( 4.631 -8.022 0.000) 9.263 7.646 ( 0.831 -1.439 0.000) 1.662 8.223 ( 4.396 -7.615 0.000) 8.793 8.657 ( 0.890 -1.541 0.000) 1.780 9.085 ( 10.173 -17.620 0.000) 20.346 9.382 ( 14.532 -25.170 0.000) 29.063 10.362 ( -5.504 9.534 0.000) 11.009 10.844 ( -2.227 3.858 0.000) 4.455 10.912 ( 0.878 -1.521 0.000) 1.756 11.759 ( -6.038 10.458 0.000) 12.076 12.309 ( -2.530 4.382 0.000) 5.060 13.239 ( 10.170 -17.615 0.000) 20.340 14.334 ( 0.929 -1.610 0.000) 1.858 14.630 ( 2.934 -5.082 0.000) 5.868 14.839 ( -9.379 16.245 0.000) 18.758 15.700 ( 2.472 -4.281 0.000) 4.943 ======================= Grid point 47 (20/96) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -18.663 -32.325 0.000) 37.326 3.553 ( 4.019 6.961 0.000) 8.038 4.243 ( 1.853 3.210 0.000) 3.706 4.758 ( 18.983 32.880 0.000) 37.967 5.711 ( 13.548 23.465 0.000) 27.095 5.893 ( -10.226 -17.713 0.000) 20.453 6.231 ( 4.797 8.309 0.000) 9.595 6.866 ( 17.258 29.892 0.000) 34.517 7.579 ( -3.869 -6.701 0.000) 7.738 7.706 ( 7.615 13.190 0.000) 15.231 7.951 ( -6.690 -11.587 0.000) 13.380 8.365 ( -4.279 -7.412 0.000) 8.559 9.246 ( -5.145 -8.911 0.000) 10.290 9.277 ( -5.716 -9.901 0.000) 11.432 10.574 ( -1.157 -2.005 0.000) 2.315 10.837 ( -0.009 -0.015 0.000) 0.017 11.002 ( -0.622 -1.078 0.000) 1.244 11.480 ( 10.303 17.845 0.000) 20.605 12.797 ( -7.321 -12.681 0.000) 14.642 13.088 ( -5.683 -9.843 0.000) 11.366 14.385 ( -1.712 -2.965 0.000) 3.424 14.799 ( -4.095 -7.093 0.000) 8.190 15.085 ( 3.187 5.521 0.000) 6.375 15.415 ( 2.276 3.941 0.000) 4.551 ======================= Grid point 48 (21/96) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -20.176 -46.198 0.000) 50.412 3.814 ( 4.020 17.727 0.000) 18.177 4.403 ( 11.650 4.668 0.000) 12.550 5.351 ( 14.527 29.077 0.000) 32.504 5.525 ( -11.007 -19.680 0.000) 22.549 5.905 ( -16.762 31.133 0.000) 35.359 6.482 ( 13.584 -4.946 0.000) 14.457 7.342 ( 12.724 14.614 0.000) 19.377 7.456 ( -0.612 -5.375 0.000) 5.410 7.783 ( -17.984 22.086 0.000) 28.482 7.851 ( 6.087 -6.638 0.000) 9.007 8.379 ( 16.234 -11.028 0.000) 19.626 9.059 ( -5.481 -16.241 0.000) 17.141 9.083 ( -0.607 -14.854 0.000) 14.866 10.535 ( -3.321 2.544 0.000) 4.184 10.842 ( 0.527 0.309 0.000) 0.611 10.960 ( -2.203 -1.644 0.000) 2.749 11.776 ( 5.305 14.295 0.000) 15.247 12.556 ( -10.373 -2.321 0.000) 10.629 12.973 ( 4.337 -13.979 0.000) 14.636 14.333 ( -0.936 -2.460 0.000) 2.632 14.649 ( -3.673 -8.511 0.000) 9.270 15.135 ( -5.723 10.534 0.000) 11.989 15.515 ( 6.912 -1.367 0.000) 7.046 ======================= Grid point 49 (22/96) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 3.290 -45.160 0.000) 45.280 3.981 ( -4.957 17.362 0.000) 18.056 4.690 ( 14.073 4.900 0.000) 14.901 5.157 ( -7.066 -20.647 0.000) 21.823 5.788 ( 4.134 23.109 0.000) 23.476 5.895 ( -17.697 28.824 0.000) 33.823 6.471 ( -6.839 -0.182 0.000) 6.842 7.439 ( 5.362 -9.596 0.000) 10.992 7.590 ( 5.795 3.158 0.000) 6.600 7.675 ( -17.253 22.217 0.000) 28.129 8.011 ( 13.282 -2.358 0.000) 13.490 8.570 ( 10.712 -2.795 0.000) 11.071 8.795 ( -0.470 -21.736 0.000) 21.741 8.938 ( 6.078 -22.368 0.000) 23.179 10.516 ( -3.576 5.396 0.000) 6.473 10.864 ( 1.543 0.600 0.000) 1.655 10.906 ( -2.010 -1.691 0.000) 2.626 11.932 ( -1.415 10.524 0.000) 10.619 12.425 ( -5.919 3.777 0.000) 7.021 12.935 ( 7.080 -13.994 0.000) 15.683 14.310 ( 0.193 -1.122 0.000) 1.139 14.534 ( 0.323 -7.637 0.000) 7.644 15.129 ( -7.574 12.377 0.000) 14.511 15.593 ( 4.910 -4.169 0.000) 6.441 ======================= Grid point 62 (23/96) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -25.349 -43.906 0.000) 50.698 4.156 ( 9.023 15.628 0.000) 18.046 4.533 ( 4.776 8.272 0.000) 9.552 5.130 ( -11.560 -20.022 0.000) 23.119 5.864 ( 12.959 22.445 0.000) 25.917 6.325 ( 2.997 5.191 0.000) 5.994 6.459 ( 3.295 5.707 0.000) 6.589 7.324 ( -3.446 -5.968 0.000) 6.892 7.548 ( 4.110 7.118 0.000) 8.220 7.852 ( 4.014 6.952 0.000) 8.027 8.175 ( 0.053 0.092 0.000) 0.106 8.190 ( 6.062 10.499 0.000) 12.123 8.694 ( -11.854 -20.532 0.000) 23.709 8.807 ( -7.962 -13.790 0.000) 15.924 10.575 ( 0.897 1.553 0.000) 1.794 10.851 ( 0.387 0.670 0.000) 0.774 10.916 ( -1.396 -2.418 0.000) 2.792 11.997 ( 4.535 7.855 0.000) 9.070 12.529 ( -0.312 -0.541 0.000) 0.624 12.772 ( -3.804 -6.589 0.000) 7.609 14.304 ( -0.154 -0.266 0.000) 0.308 14.490 ( -4.135 -7.162 0.000) 8.270 15.290 ( 2.873 4.976 0.000) 5.746 15.496 ( -0.217 -0.376 0.000) 0.434 ======================= Grid point 63 (24/96) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 18.980 -32.875 0.000) 37.960 4.333 ( -10.205 17.676 0.000) 20.410 4.757 ( 8.736 -15.131 0.000) 17.472 4.771 ( 0.774 -1.341 0.000) 1.549 6.155 ( -6.916 11.979 0.000) 13.832 6.289 ( -4.781 8.281 0.000) 9.562 6.527 ( -3.060 5.300 0.000) 6.120 7.266 ( 3.545 -6.141 0.000) 7.091 7.621 ( -0.232 0.402 0.000) 0.464 8.028 ( -2.676 4.636 0.000) 5.353 8.093 ( -11.741 20.336 0.000) 23.482 8.383 ( 10.030 -17.373 0.000) 20.061 8.508 ( 9.789 -16.954 0.000) 19.577 8.536 ( 2.747 -4.758 0.000) 5.494 10.592 ( -1.192 2.064 0.000) 2.383 10.867 ( 0.112 -0.194 0.000) 0.225 10.881 ( 0.330 -0.571 0.000) 0.659 12.076 ( -2.188 3.789 0.000) 4.375 12.527 ( -3.553 6.154 0.000) 7.106 12.707 ( 5.254 -9.101 0.000) 10.509 14.314 ( -0.865 1.499 0.000) 1.731 14.403 ( 2.926 -5.067 0.000) 5.851 15.335 ( -4.802 8.318 0.000) 9.605 15.496 ( 3.194 -5.531 0.000) 6.387 ======================= Grid point 211 (25/96) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.000 0.000 40.720) 40.720 0.785 ( -0.000 -0.000 40.720) 40.720 1.596 ( 0.000 -0.000 81.949) 81.949 3.721 ( 0.000 -0.000 -13.016) 13.016 3.721 ( 0.000 0.000 -13.016) 13.016 5.878 ( -0.000 0.000 -7.302) 7.302 6.795 ( 0.000 -0.000 4.595) 4.595 7.009 ( 0.000 0.000 9.004) 9.004 7.009 ( -0.000 -0.000 9.004) 9.004 7.816 ( -0.000 -0.000 1.760) 1.760 8.341 ( 0.000 -0.000 -7.422) 7.422 8.341 ( 0.000 0.000 -7.422) 7.422 9.908 ( 0.000 -0.000 1.886) 1.886 9.908 ( -0.000 0.000 1.886) 1.886 10.063 ( 0.000 0.000 -0.211) 0.211 10.063 ( -0.000 -0.000 -0.211) 0.211 10.770 ( -0.000 0.000 -12.197) 12.197 12.370 ( 0.000 0.000 -29.251) 29.251 14.282 ( -0.000 0.000 18.513) 18.513 14.292 ( 0.000 0.000 1.374) 1.374 14.292 ( 0.000 0.000 1.374) 1.374 14.447 ( 0.000 -0.000 -0.422) 0.422 14.447 ( 0.000 0.000 -0.422) 0.422 14.843 ( 0.000 -0.000 5.133) 5.133 ======================= Grid point 212 (26/96) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 31.861 18.395 24.867) 44.406 1.521 ( 34.083 19.678 37.269) 54.202 1.993 ( 42.037 24.270 50.775) 70.244 3.778 ( 4.958 2.862 -12.381) 13.640 3.966 ( 21.115 12.191 -14.064) 28.147 5.650 ( -17.666 -10.200 -2.302) 20.529 6.396 ( -18.949 -10.940 10.047) 24.077 6.926 ( -4.741 -2.737 3.528) 6.512 6.971 ( -3.271 -1.889 8.685) 9.471 8.064 ( 17.453 10.076 3.051) 20.382 8.277 ( -5.614 -3.241 -7.381) 9.824 8.925 ( 21.371 12.339 -38.974) 46.130 9.853 ( -5.212 -3.009 -0.109) 6.019 9.939 ( 2.508 1.448 1.178) 3.126 10.040 ( -1.633 -0.943 0.724) 2.019 10.047 ( 1.640 0.947 -3.554) 4.027 10.788 ( 1.306 0.754 -9.175) 9.298 11.763 ( -26.024 -15.025 24.996) 39.087 14.021 ( -6.068 -3.504 1.209) 7.111 14.300 ( 0.752 0.434 1.360) 1.614 14.316 ( -8.682 -5.012 0.565) 10.041 14.462 ( 1.127 0.651 -0.503) 1.396 14.851 ( 14.318 8.267 -7.037) 17.969 14.925 ( 6.480 3.741 3.527) 8.272 ======================= Grid point 213 (27/96) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 36.571 21.114 13.228) 44.252 2.120 ( 24.342 14.054 46.473) 54.312 3.262 ( 60.467 34.911 13.109) 71.041 3.937 ( 8.818 5.091 -10.637) 14.724 4.546 ( 22.216 12.826 -18.922) 31.876 5.248 ( -10.020 -5.785 9.261) 14.820 5.987 ( -18.441 -10.647 2.711) 21.465 6.830 ( -4.162 -2.403 -0.459) 4.827 6.869 ( -5.480 -3.164 7.859) 10.089 8.087 ( -11.063 -6.387 -7.001) 14.568 8.452 ( 14.589 8.423 1.609) 16.923 9.047 ( -6.412 -3.702 -24.181) 25.290 9.724 ( -3.671 -2.120 -5.350) 6.826 9.962 ( -1.669 -0.963 0.495) 1.989 10.054 ( 4.096 2.365 1.656) 5.011 10.182 ( 7.451 4.302 -13.807) 16.268 10.817 ( 1.348 0.778 -2.798) 3.202 11.416 ( -7.924 -4.575 28.428) 29.864 13.785 ( -15.328 -8.849 -0.489) 17.706 14.169 ( -3.901 -2.253 -1.589) 4.777 14.323 ( 1.164 0.672 1.266) 1.846 14.485 ( 0.691 0.399 -0.590) 0.992 15.027 ( 5.157 2.977 1.192) 6.073 15.090 ( 6.573 3.795 0.251) 7.594 ======================= Grid point 214 (28/96) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 21.718 12.539 37.446) 45.068 2.849 ( 35.379 20.426 7.579) 41.549 4.164 ( 10.800 6.235 -8.074) 14.856 4.420 ( -2.236 -1.291 -5.973) 6.507 4.640 ( 38.387 22.163 4.689) 44.573 5.553 ( -16.882 -9.747 1.068) 19.522 5.681 ( 35.519 20.507 0.671) 41.019 6.719 ( -5.804 -3.351 -0.289) 6.708 6.733 ( -6.308 -3.642 6.740) 9.923 7.780 ( -15.873 -9.164 -5.809) 19.227 8.666 ( 3.187 1.840 -3.941) 5.392 8.808 ( -11.525 -6.654 -10.212) 16.775 9.732 ( 3.808 2.199 -10.240) 11.144 9.924 ( -1.102 -0.636 1.956) 2.333 10.170 ( 5.524 3.189 -0.345) 6.388 10.278 ( 0.064 0.037 -14.633) 14.633 10.869 ( 3.506 2.024 3.640) 5.444 11.304 ( -2.815 -1.625 21.441) 21.686 13.383 ( -18.992 -10.965 1.726) 21.998 14.093 ( -3.418 -1.974 -3.814) 5.489 14.344 ( 0.432 0.249 1.117) 1.223 14.486 ( -0.655 -0.378 -0.516) 0.916 15.088 ( 0.351 0.203 1.630) 1.679 15.265 ( 8.754 5.054 1.586) 10.232 ======================= Grid point 215 (29/96) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 12.117 6.996 27.024) 30.431 3.615 ( 31.798 18.358 4.508) 36.993 4.111 ( -11.630 -6.715 11.188) 17.479 4.412 ( 10.860 6.270 -4.850) 13.445 4.978 ( -15.925 -9.194 -9.440) 20.670 5.875 ( 40.984 23.662 2.810) 47.408 6.536 ( 34.101 19.688 -3.555) 39.537 6.581 ( -1.891 -1.092 3.635) 4.240 6.591 ( -6.019 -3.475 5.355) 8.774 7.378 ( -19.172 -11.069 -3.775) 22.457 8.482 ( -12.328 -7.117 -8.504) 16.582 8.722 ( -1.536 -0.887 -4.541) 4.875 9.835 ( 3.600 2.079 -12.647) 13.313 9.919 ( 0.695 0.401 2.174) 2.318 10.205 ( -5.043 -2.912 -7.152) 9.223 10.292 ( 5.049 2.915 -2.128) 6.206 10.949 ( 2.561 1.479 8.531) 9.029 11.287 ( 1.605 0.927 10.440) 10.603 12.961 ( -17.501 -10.104 4.337) 20.668 14.008 ( -3.925 -2.266 -5.108) 6.829 14.335 ( -1.274 -0.735 1.092) 1.832 14.460 ( -1.527 -0.882 -0.364) 1.801 15.058 ( -2.736 -1.579 3.681) 4.851 15.465 ( 8.493 4.903 0.404) 9.815 ======================= Grid point 216 (30/96) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -1.053 -0.608 15.316) 15.364 3.909 ( -8.396 -4.847 22.280) 24.297 4.265 ( 24.323 14.043 2.997) 28.245 4.657 ( 11.368 6.564 -1.309) 13.192 4.708 ( -4.347 -2.510 -6.560) 8.260 6.248 ( -6.752 -3.898 -4.224) 8.868 6.466 ( -4.892 -2.824 3.572) 6.683 6.904 ( 30.873 17.825 7.030) 36.336 6.928 ( -20.032 -11.566 -1.440) 23.176 7.310 ( 29.035 16.763 -3.951) 33.759 8.237 ( -8.441 -4.873 -7.256) 12.151 8.665 ( -3.127 -1.806 -7.898) 8.685 9.824 ( -4.831 -2.789 -9.421) 10.948 9.949 ( 1.681 0.970 1.633) 2.536 10.135 ( -0.232 -0.134 -1.868) 1.887 10.393 ( 3.735 2.156 -3.605) 5.621 10.972 ( -0.116 -0.067 8.285) 8.286 11.364 ( 4.343 2.507 2.033) 5.411 12.614 ( -12.648 -7.302 7.365) 16.356 13.920 ( -3.686 -2.128 -6.311) 7.612 14.292 ( -2.304 -1.330 1.280) 2.952 14.422 ( -1.678 -0.969 -0.277) 1.958 14.975 ( -4.243 -2.450 6.164) 7.874 15.635 ( 6.242 3.604 -0.620) 7.234 ======================= Grid point 217 (31/96) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( -4.403 -2.542 12.123) 13.146 3.712 ( -7.257 -4.190 16.911) 18.873 4.632 ( 8.029 4.636 3.961) 10.082 4.755 ( 5.341 3.083 2.827) 6.784 4.984 ( 16.298 9.410 0.103) 18.820 6.056 ( -7.902 -4.562 -1.231) 9.208 6.376 ( -2.912 -1.681 1.627) 3.735 6.501 ( -16.505 -9.529 0.680) 19.070 7.484 ( 18.375 10.609 2.880) 21.412 7.756 ( 8.140 4.700 -0.081) 9.400 8.163 ( 3.283 1.896 -11.686) 12.286 8.597 ( -2.481 -1.433 -10.721) 11.097 9.691 ( -5.180 -2.991 -1.348) 6.131 9.985 ( 1.318 0.761 0.970) 1.804 10.155 ( 1.123 0.648 -1.843) 2.254 10.458 ( 1.965 1.134 -4.574) 5.105 10.962 ( -0.563 -0.325 3.854) 3.909 11.452 ( 2.966 1.712 -1.043) 3.580 12.400 ( -6.197 -3.578 9.964) 12.267 13.849 ( -2.441 -1.409 -7.295) 7.820 14.244 ( -1.644 -0.949 1.505) 2.422 14.388 ( -1.203 -0.695 -0.233) 1.409 14.885 ( -3.266 -1.885 8.422) 9.227 15.743 ( 3.196 1.845 -1.211) 3.884 ======================= Grid point 218 (32/96) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( 0.000 0.000 12.407) 12.407 3.628 ( -0.000 -0.000 13.703) 13.703 4.713 ( 0.000 0.000 5.304) 5.304 4.833 ( 0.000 0.000 6.176) 6.176 5.213 ( 0.000 0.000 -0.497) 0.497 5.955 ( 0.000 0.000 -0.673) 0.673 6.277 ( 0.000 0.000 1.820) 1.820 6.343 ( 0.000 0.000 0.793) 0.793 7.702 ( 0.000 0.000 1.658) 1.658 7.799 ( 0.000 0.000 1.558) 1.558 8.245 ( 0.000 0.000 -13.647) 13.647 8.567 ( 0.000 0.000 -11.951) 11.951 9.628 ( 0.000 0.000 1.770) 1.770 10.001 ( 0.000 0.000 0.688) 0.688 10.169 ( 0.000 0.000 -1.419) 1.419 10.480 ( 0.000 0.000 -4.910) 4.910 10.954 ( 0.000 0.000 1.745) 1.745 11.487 ( 0.000 0.000 -1.940) 1.940 12.331 ( 0.000 0.000 10.992) 10.992 13.819 ( 0.000 0.000 -7.672) 7.672 14.224 ( 0.000 0.000 1.596) 1.596 14.374 ( 0.000 0.000 -0.213) 0.213 14.845 ( 0.000 0.000 9.362) 9.362 15.779 ( 0.000 0.000 -1.400) 1.400 ======================= Grid point 227 (33/96) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 21.945 38.011 14.996) 46.382 1.968 ( 14.179 24.558 47.525) 55.342 2.873 ( 33.379 57.815 18.708) 69.330 3.981 ( 8.496 14.716 -13.611) 21.772 4.323 ( 14.156 24.518 -14.156) 31.653 5.328 ( -11.027 -19.099 4.024) 22.418 6.059 ( -12.675 -21.953 6.143) 26.083 6.811 ( -3.870 -6.702 0.170) 7.741 6.992 ( 1.374 2.380 6.824) 7.357 8.171 ( -4.392 -7.606 -7.143) 11.321 8.340 ( 8.584 14.868 2.585) 17.362 9.050 ( -1.999 -3.462 -28.797) 29.073 9.746 ( -4.094 -7.091 -1.154) 8.269 9.890 ( -3.868 -6.699 -5.367) 9.415 10.076 ( 4.915 8.514 1.628) 9.965 10.177 ( 5.369 9.299 -8.282) 13.560 10.814 ( 0.896 1.552 -5.027) 5.337 11.474 ( -6.218 -10.769 29.330) 31.857 13.925 ( -4.302 -7.452 -1.776) 8.786 14.065 ( -8.058 -13.958 1.006) 16.148 14.402 ( 1.592 2.758 0.048) 3.185 14.482 ( 2.297 3.978 -0.071) 4.594 15.015 ( 3.363 5.825 4.184) 7.922 15.018 ( 3.321 5.752 -3.851) 7.677 ======================= Grid point 228 (34/96) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 17.792 20.967 39.783) 48.362 2.614 ( 25.943 35.516 8.369) 44.771 3.993 ( 32.283 33.054 0.670) 46.208 4.345 ( 13.467 37.788 -6.364) 40.617 4.636 ( -6.335 -4.424 -10.343) 12.910 5.254 ( 24.799 8.905 5.778) 26.976 5.581 ( -12.677 -28.420 5.273) 31.563 6.665 ( -4.679 -8.813 -0.475) 9.989 7.027 ( -6.369 12.035 4.833) 14.448 7.969 ( -11.899 -5.662 -6.262) 14.589 8.575 ( 7.584 3.155 0.236) 8.217 8.851 ( -7.433 -15.170 -14.692) 22.388 9.626 ( -0.578 -6.897 -5.325) 8.733 9.776 ( 2.157 -13.051 -5.337) 14.264 10.263 ( -0.027 16.446 -2.379) 16.617 10.368 ( 5.010 10.778 -9.607) 15.282 10.842 ( 1.148 1.315 0.404) 1.791 11.331 ( -3.355 -3.957 24.351) 24.898 13.620 ( -19.695 -7.893 0.399) 21.221 13.892 ( 5.075 -19.397 -0.896) 20.070 14.445 ( 0.072 3.605 -0.123) 3.608 14.559 ( -2.089 8.793 -1.233) 9.122 15.077 ( 0.824 1.110 0.479) 1.463 15.157 ( 7.516 3.482 2.649) 8.697 ======================= Grid point 229 (35/96) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 14.067 16.321 30.843) 37.624 3.383 ( 25.181 31.470 3.832) 40.486 4.293 ( -16.974 -6.266 4.874) 18.739 4.427 ( 4.188 18.972 -9.025) 21.422 5.017 ( -8.605 -16.562 -1.677) 18.740 5.426 ( 39.595 27.565 5.495) 48.557 6.004 ( 40.963 11.571 -2.288) 42.627 6.477 ( -5.445 -11.724 1.003) 12.966 7.001 ( -14.128 18.579 4.122) 23.702 7.660 ( -18.901 -2.882 -4.442) 19.628 8.545 ( -7.626 -14.533 -8.990) 18.713 8.678 ( 3.500 -5.297 -2.276) 6.744 9.597 ( 6.752 -11.460 -8.421) 15.743 9.714 ( 7.682 -15.957 -2.869) 17.941 10.336 ( -7.069 10.903 -8.282) 15.409 10.543 ( -3.189 19.584 -4.218) 20.285 10.904 ( 4.432 1.800 6.195) 7.827 11.267 ( -0.134 -2.201 16.149) 16.299 13.190 ( -20.140 -8.742 2.653) 22.116 13.797 ( 6.373 -20.382 -1.843) 21.434 14.463 ( -0.665 0.749 -0.066) 1.004 14.576 ( -8.171 13.081 -1.489) 15.495 15.068 ( -1.102 -2.421 2.493) 3.646 15.341 ( 9.932 2.711 1.319) 10.380 ======================= Grid point 230 (36/96) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 0.562 6.547 18.069) 19.226 3.947 ( -1.715 -4.056 15.513) 16.126 4.120 ( 14.080 21.438 4.785) 26.091 4.595 ( 3.539 -3.793 -6.807) 8.559 4.758 ( -4.548 9.365 -0.028) 10.411 6.200 ( -2.003 -7.377 -1.611) 7.812 6.429 ( 28.778 18.269 1.432) 34.117 6.725 ( 29.964 -2.181 -3.300) 30.224 6.941 ( -13.108 21.678 5.801) 25.988 7.337 ( -14.628 6.584 -2.390) 16.219 8.283 ( -6.421 -12.445 -6.457) 15.421 8.659 ( 0.594 -5.292 -5.925) 7.967 9.583 ( 7.142 -16.585 -7.304) 19.478 9.733 ( 13.695 -18.106 -2.798) 22.874 10.273 ( -11.032 10.012 -4.073) 15.444 10.635 ( -6.926 17.619 -3.376) 19.230 10.977 ( 0.376 2.119 9.607) 9.845 11.310 ( 5.236 2.247 4.537) 7.284 12.794 ( -16.592 -6.991 5.441) 18.809 13.708 ( 6.817 -20.491 -2.666) 21.759 14.438 ( -1.591 -1.346 0.208) 2.094 14.550 ( -10.918 15.025 -1.558) 18.638 14.998 ( -2.752 -4.503 4.780) 7.120 15.528 ( 9.123 1.565 -0.108) 9.257 ======================= Grid point 231 (37/96) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( -6.583 -11.217 10.759) 16.879 3.776 ( -5.162 -5.449 19.773) 21.150 4.557 ( 13.303 3.188 -3.078) 14.021 4.741 ( 5.278 21.101 5.286) 22.384 4.918 ( 4.884 17.899 0.554) 18.562 5.967 ( -4.591 -17.373 2.242) 18.109 6.684 ( -14.371 -5.246 -1.117) 15.340 6.728 ( -14.672 15.520 -2.047) 21.455 7.256 ( 21.391 16.030 4.763) 27.151 7.574 ( 18.149 7.960 -2.096) 19.928 8.116 ( -0.301 -6.829 -7.954) 10.488 8.608 ( -1.038 -3.679 -9.395) 10.143 9.516 ( 5.332 -18.001 -3.509) 19.099 9.796 ( 15.503 -20.649 -3.054) 26.001 10.197 ( -9.623 11.298 0.056) 14.841 10.669 ( -6.656 13.524 -3.011) 15.371 10.970 ( -1.336 -0.283 5.886) 6.042 11.442 ( 3.601 6.526 -1.069) 7.530 12.508 ( -10.557 -3.501 8.436) 13.960 13.630 ( 7.450 -19.755 -3.381) 21.382 14.396 ( -1.442 -1.343 0.353) 2.002 14.506 ( -11.553 15.496 -1.653) 19.400 14.899 ( -2.724 -5.202 7.259) 9.337 15.670 ( 6.412 0.092 -1.034) 6.496 ======================= Grid point 232 (38/96) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 3.233 -18.907 12.484) 22.886 3.690 ( -4.300 3.565 12.980) 14.131 4.740 ( 4.951 2.116 2.011) 5.747 4.921 ( -5.461 18.144 7.403) 20.342 5.234 ( 5.911 14.735 -0.451) 15.882 5.763 ( 2.519 -17.293 3.376) 17.798 6.368 ( -11.571 -3.140 1.961) 12.149 6.661 ( -14.984 21.830 -2.092) 26.560 7.636 ( 9.690 4.450 1.919) 10.834 7.758 ( 3.229 -3.596 1.446) 5.045 8.175 ( 7.285 -1.305 -12.885) 14.859 8.565 ( -0.551 -1.759 -11.862) 12.004 9.439 ( 6.806 -16.865 0.425) 18.191 9.841 ( 14.449 -22.378 -2.372) 26.742 10.167 ( -7.361 11.490 1.211) 13.699 10.681 ( -6.292 11.400 -2.998) 13.362 10.946 ( -0.096 -1.348 2.110) 2.505 11.532 ( -1.090 6.730 -3.068) 7.476 12.369 ( -4.184 0.399 10.435) 11.250 13.580 ( 9.012 -18.379 -3.796) 20.819 14.370 ( -0.265 -0.913 0.362) 1.017 14.471 ( -10.802 16.584 -1.730) 19.867 14.824 ( -0.121 -4.165 9.027) 9.942 15.744 ( 3.119 -1.602 -1.469) 3.802 ======================= Grid point 242 (39/96) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 12.527 21.698 32.387) 40.947 3.331 ( 20.647 35.762 1.352) 41.317 4.473 ( -5.293 -9.168 1.937) 10.762 4.493 ( 6.555 11.353 -11.964) 17.748 5.017 ( -11.108 -19.240 11.946) 25.224 5.242 ( 27.411 47.477 -1.971) 54.857 5.584 ( 13.739 23.797 -0.130) 27.479 6.473 ( -6.402 -11.088 -0.454) 12.811 7.259 ( 5.888 10.199 3.439) 12.268 7.842 ( -4.640 -8.036 -4.602) 10.358 8.515 ( -10.021 -17.357 -8.252) 21.675 8.578 ( -1.317 -2.281 -0.822) 2.759 9.494 ( -3.581 -6.202 -3.968) 8.187 9.543 ( -5.553 -9.618 -9.191) 14.415 10.478 ( 2.333 4.040 -9.636) 10.706 10.666 ( 10.403 18.018 -3.528) 21.102 10.867 ( 1.252 2.169 4.252) 4.935 11.256 ( -2.140 -3.706 19.008) 19.484 13.432 ( -9.745 -16.878 1.668) 19.560 13.524 ( -6.679 -11.569 -0.665) 13.376 14.471 ( -0.054 -0.093 0.367) 0.383 14.740 ( 4.425 7.665 -2.643) 9.237 15.065 ( -1.273 -2.205 1.387) 2.899 15.242 ( 3.192 5.529 2.752) 6.952 ======================= Grid point 243 (40/96) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 5.213 14.355 21.713) 26.546 3.930 ( 9.654 15.871 -3.853) 18.972 4.125 ( -11.194 -18.841 6.959) 22.994 4.458 ( 6.422 0.989 7.653) 10.040 5.086 ( -4.254 29.677 -1.480) 30.017 6.096 ( 27.867 21.078 -0.961) 34.954 6.194 ( 28.826 17.033 -2.849) 33.603 6.232 ( -3.509 -9.853 1.400) 10.553 7.387 ( -8.426 19.258 2.464) 21.165 7.638 ( -13.621 -0.693 -2.261) 13.825 8.214 ( -4.513 -17.477 -4.967) 18.721 8.528 ( 3.596 -9.967 -3.210) 11.072 9.375 ( -0.389 -10.564 -8.249) 13.409 9.419 ( 3.297 -13.006 -4.517) 14.158 10.492 ( -4.748 4.736 -5.728) 8.820 10.825 ( -1.500 4.140 -2.180) 4.914 11.043 ( 1.182 14.773 5.721) 15.886 11.220 ( 5.596 -1.302 8.834) 10.538 13.030 ( -18.716 -7.997 3.161) 20.597 13.393 ( 5.423 -19.357 -0.300) 20.104 14.449 ( -1.302 -1.595 1.100) 2.335 14.831 ( -4.450 11.039 -2.263) 12.115 14.998 ( -2.769 -4.084 2.656) 5.604 15.379 ( 8.349 1.538 1.082) 8.558 ======================= Grid point 244 (41/96) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -15.795 -22.385 7.239) 28.336 3.797 ( -0.789 0.707 22.737) 22.762 4.297 ( 15.412 -0.531 -6.485) 16.729 4.829 ( 13.305 28.421 7.358) 32.232 5.253 ( -11.425 31.907 -0.887) 33.903 5.926 ( -8.916 -16.171 3.198) 18.741 6.608 ( 17.094 -6.108 -0.348) 18.156 6.906 ( 20.491 24.023 -4.939) 31.959 7.370 ( -14.607 20.717 3.185) 25.548 7.474 ( -2.370 4.887 -0.793) 5.489 8.020 ( -0.166 -13.546 -4.538) 14.287 8.518 ( 5.825 -9.071 -6.841) 12.768 9.275 ( 2.609 -14.725 -6.967) 16.498 9.373 ( 8.728 -17.550 -3.014) 19.831 10.440 ( -7.190 6.588 -1.581) 9.879 10.825 ( -1.875 2.546 -0.886) 3.284 11.032 ( -5.300 1.161 7.135) 8.963 11.443 ( 7.260 12.176 -2.487) 14.392 12.684 ( -14.214 -4.222 6.015) 16.001 13.309 ( 6.848 -19.018 -0.626) 20.223 14.405 ( -1.548 -1.983 1.690) 3.030 14.822 ( -7.083 7.844 0.450) 10.578 14.902 ( -5.048 -0.925 2.365) 5.651 15.533 ( 8.719 -0.856 -0.615) 8.782 ======================= Grid point 245 (42/96) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -4.526 -34.487 12.369) 36.917 3.825 ( -3.887 9.562 12.488) 16.202 4.575 ( 15.033 1.822 -0.514) 15.152 5.297 ( 8.016 23.325 1.283) 24.697 5.338 ( -12.903 28.563 3.729) 31.563 5.633 ( -5.530 -14.429 6.640) 16.819 6.550 ( -10.955 -3.868 2.438) 11.871 7.160 ( -14.994 22.931 -5.459) 27.937 7.504 ( 10.836 9.023 2.946) 14.405 7.611 ( 8.927 -3.587 1.132) 9.687 7.991 ( 9.390 -5.456 -9.248) 14.265 8.528 ( 2.739 -4.349 -10.998) 12.140 9.165 ( 3.882 -18.008 -2.327) 18.568 9.365 ( 13.205 -22.482 -2.226) 26.168 10.395 ( -6.756 8.694 1.007) 11.056 10.821 ( -1.492 2.822 -1.562) 3.554 10.952 ( -3.155 -1.809 2.811) 4.597 11.634 ( 0.787 12.038 -5.053) 13.079 12.476 ( -7.909 0.229 8.763) 11.807 13.253 ( 7.852 -17.652 -0.887) 19.339 14.367 ( -0.774 -1.449 1.935) 2.538 14.758 ( -2.195 -3.266 6.599) 7.683 14.831 ( -8.995 11.079 -1.680) 14.369 15.644 ( 6.072 -2.620 -1.574) 6.798 ======================= Grid point 246 (43/96) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 16.487 -28.556 15.145) 36.285 3.839 ( -6.152 10.655 8.645) 15.037 4.745 ( 1.136 -1.968 -0.325) 2.295 5.371 ( 5.214 -9.032 1.373) 10.519 5.388 ( -15.890 27.522 7.224) 32.591 5.612 ( -5.687 9.850 4.959) 12.408 6.390 ( -3.115 5.395 4.352) 7.599 7.127 ( -14.287 24.745 -4.118) 28.869 7.642 ( 4.441 -7.692 2.241) 9.160 7.660 ( 0.986 -1.708 1.078) 2.247 8.096 ( 3.998 -6.924 -12.280) 14.654 8.526 ( 1.406 -2.435 -13.073) 13.372 9.097 ( 9.922 -17.185 0.902) 19.864 9.369 ( 14.321 -24.804 -1.636) 28.688 10.380 ( -5.691 9.858 1.713) 11.511 10.826 ( -2.198 3.807 -1.981) 4.821 10.910 ( 1.192 -2.065 0.972) 2.575 11.700 ( -5.414 9.377 -5.886) 12.324 12.412 ( -2.252 3.901 9.893) 10.870 13.233 ( 9.397 -16.275 -0.973) 18.818 14.353 ( 0.375 -0.650 1.943) 2.083 14.718 ( 2.406 -4.168 8.493) 9.762 14.809 ( -8.537 14.787 -2.662) 17.281 15.683 ( 2.607 -4.515 -1.874) 5.540 ======================= Grid point 258 (44/96) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( -18.710 -32.406 5.256) 37.787 3.818 ( 4.374 7.576 26.527) 27.932 4.133 ( 3.214 5.567 -9.458) 11.435 4.859 ( 16.037 27.777 8.259) 33.121 5.660 ( 13.309 23.051 -5.110) 27.103 5.922 ( -9.654 -16.722 2.948) 19.532 6.267 ( 6.139 10.633 3.511) 12.770 6.827 ( 17.418 30.169 -3.743) 35.037 7.584 ( -3.161 -5.475 0.344) 6.331 7.699 ( 5.785 10.021 -1.825) 11.714 7.925 ( -5.575 -9.657 -1.685) 11.277 8.326 ( -4.831 -8.367 -4.595) 10.699 9.179 ( -5.540 -9.595 -9.142) 14.365 9.211 ( -4.972 -8.611 -3.455) 10.526 10.539 ( 0.370 0.642 -2.042) 2.172 10.841 ( -0.298 -0.517 0.193) 0.627 11.098 ( -2.661 -4.609 7.934) 9.553 11.438 ( 9.561 16.560 -3.876) 19.511 12.841 ( -6.775 -11.735 4.154) 14.173 13.100 ( -5.379 -9.316 1.091) 10.812 14.409 ( -1.334 -2.311 2.485) 3.646 14.855 ( -3.619 -6.268 5.687) 9.205 15.038 ( 3.160 5.474 -4.736) 7.898 15.421 ( 1.888 3.269 0.364) 3.793 ======================= Grid point 259 (45/96) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -17.683 -41.990 12.263) 47.183 4.003 ( -1.377 15.852 16.145) 22.668 4.323 ( 14.945 2.775 -5.108) 16.035 5.363 ( 9.359 20.255 1.096) 22.339 5.595 ( -6.985 -11.294 7.162) 15.088 5.907 ( -11.836 29.945 -0.727) 32.208 6.529 ( 11.893 -1.249 5.122) 13.009 7.314 ( 12.442 16.377 -2.846) 20.764 7.475 ( -1.076 -3.781 1.689) 4.278 7.749 ( -6.584 10.374 -5.225) 13.352 7.815 ( -5.897 1.029 -1.842) 6.263 8.313 ( 14.018 -11.264 -7.363) 19.432 8.985 ( -3.108 -15.553 -6.603) 17.180 9.056 ( -0.103 -14.690 -2.718) 14.939 10.541 ( -2.398 4.163 0.953) 4.897 10.828 ( 0.030 -1.074 -1.351) 1.726 10.995 ( -3.994 -3.966 3.354) 6.552 11.714 ( 5.006 13.247 -6.172) 15.448 12.624 ( -9.017 -1.968 6.467) 11.270 12.991 ( 3.839 -12.837 1.585) 13.492 14.368 ( -0.997 -1.488 3.618) 4.037 14.721 ( -3.026 -8.081 7.283) 11.292 15.093 ( -5.223 10.316 -4.305) 12.338 15.505 ( 6.238 -1.743 -1.266) 6.599 ======================= Grid point 260 (46/96) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 3.438 -39.405 19.692) 44.185 4.081 ( -6.775 15.396 6.053) 17.877 4.624 ( 13.708 2.618 -2.603) 14.197 5.206 ( -4.966 -18.191 5.591) 19.668 5.816 ( 3.195 21.504 2.798) 21.920 5.948 ( -15.669 27.284 3.840) 31.697 6.542 ( -7.012 3.387 7.613) 10.890 7.465 ( 5.093 -7.573 2.365) 9.428 7.565 ( 0.476 8.798 -2.890) 9.273 7.658 ( -11.457 13.831 -1.556) 18.027 7.909 ( 11.273 -2.682 -9.998) 15.305 8.438 ( 6.703 -5.064 -12.791) 15.303 8.801 ( 3.972 -18.578 0.007) 18.998 8.926 ( 6.909 -21.941 -1.343) 23.042 10.543 ( -3.628 6.477 2.378) 7.795 10.836 ( 2.094 -0.331 -2.349) 3.165 10.897 ( -2.839 -3.555 -0.205) 4.554 11.859 ( -1.339 9.822 -7.399) 12.369 12.513 ( -5.011 3.383 8.326) 10.289 12.955 ( 6.318 -12.601 1.703) 14.198 14.350 ( -0.385 0.008 4.105) 4.123 14.618 ( 0.858 -7.671 8.575) 11.538 15.091 ( -7.443 12.294 -3.936) 14.901 15.572 ( 4.860 -4.566 -2.286) 7.049 ======================= Grid point 273 (47/96) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -20.837 -36.091 22.781) 47.494 4.332 ( 7.897 13.678 17.701) 23.723 4.395 ( 4.149 7.187 -14.798) 16.967 5.167 ( -11.057 -19.151 5.078) 22.689 5.895 ( 11.979 20.748 3.078) 24.155 6.297 ( 3.746 6.489 -2.879) 8.026 6.600 ( 4.577 7.928 13.461) 16.279 7.362 ( -3.231 -5.597 3.784) 7.489 7.539 ( 4.215 7.301 -0.971) 8.486 7.766 ( 3.118 5.400 -8.446) 10.498 8.087 ( -1.121 -1.942 -9.577) 9.836 8.152 ( 5.846 10.126 -4.130) 12.401 8.650 ( -10.235 -17.727 -3.690) 20.800 8.783 ( -7.813 -13.533 -2.369) 15.806 10.612 ( 1.696 2.938 3.489) 4.867 10.808 ( -0.245 -0.423 -3.831) 3.862 10.905 ( -2.677 -4.636 -0.438) 5.371 11.921 ( 4.258 7.375 -7.811) 11.555 12.603 ( -0.213 -0.368 6.842) 6.855 12.810 ( -3.335 -5.776 3.492) 7.529 14.357 ( 0.293 0.508 5.446) 5.478 14.567 ( -4.036 -6.991 7.902) 11.297 15.249 ( 3.026 5.241 -4.297) 7.422 15.476 ( -0.563 -0.976 -2.253) 2.519 ======================= Grid point 274 (48/96) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 12.897 -22.339 32.585) 41.559 4.400 ( -9.264 16.045 -2.527) 18.699 4.646 ( 1.403 -2.430 -2.678) 3.879 4.866 ( 7.798 -13.506 10.897) 19.025 6.165 ( -6.615 11.457 0.953) 13.264 6.291 ( -3.829 6.633 -0.205) 7.662 6.684 ( -4.700 8.140 15.039) 17.735 7.306 ( 3.337 -5.780 4.050) 7.807 7.612 ( -0.107 0.185 -0.958) 0.982 7.910 ( -1.909 3.307 -11.492) 12.110 7.997 ( -7.350 12.731 -10.313) 17.957 8.312 ( 2.779 -4.813 -6.468) 8.528 8.514 ( 9.049 -15.673 0.260) 18.099 8.530 ( 5.622 -9.737 -1.002) 11.288 10.644 ( -1.944 3.366 5.001) 6.334 10.822 ( 0.867 -1.502 -3.384) 3.803 10.835 ( 0.796 -1.379 -4.230) 4.520 11.994 ( -2.069 3.584 -8.349) 9.318 12.601 ( -3.016 5.224 6.910) 9.172 12.755 ( 4.515 -7.821 4.299) 10.002 14.375 ( -1.417 2.454 6.286) 6.895 14.482 ( 3.217 -5.571 8.062) 10.314 15.298 ( -4.910 8.505 -3.844) 10.546 15.467 ( 3.397 -5.884 -3.059) 7.451 ======================= Grid point 422 (49/96) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 0.000 0.000 38.508) 38.508 1.542 ( -0.000 0.000 38.508) 38.508 3.082 ( -0.000 0.000 72.767) 72.767 3.372 ( 0.000 0.000 -22.987) 22.987 3.372 ( 0.000 0.000 -22.987) 22.987 5.649 ( 0.000 -0.000 -17.461) 17.461 6.935 ( 0.000 -0.000 10.405) 10.405 7.241 ( 0.000 0.000 14.676) 14.676 7.241 ( 0.000 0.000 14.676) 14.676 7.795 ( 0.000 -0.000 -5.980) 5.980 8.143 ( 0.000 -0.000 -12.958) 12.958 8.143 ( 0.000 0.000 -12.958) 12.958 9.953 ( -0.000 0.000 2.598) 2.598 9.953 ( 0.000 -0.000 2.598) 2.598 10.055 ( -0.000 -0.000 -0.674) 0.674 10.055 ( -0.000 0.000 -0.674) 0.674 10.556 ( -0.000 -0.000 -6.444) 6.444 11.729 ( 0.000 0.000 -35.605) 35.605 14.327 ( 0.000 -0.000 2.183) 2.183 14.327 ( 0.000 0.000 2.183) 2.183 14.434 ( -0.000 0.000 -1.001) 1.001 14.434 ( 0.000 -0.000 -1.001) 1.001 14.633 ( 0.000 0.000 16.617) 16.617 14.945 ( -0.000 0.000 4.470) 4.470 ======================= Grid point 423 (50/96) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 20.153 11.635 31.871) 39.462 2.074 ( 38.477 22.215 27.780) 52.399 3.228 ( 13.509 7.799 67.025) 68.816 3.448 ( 6.487 3.745 -21.743) 22.997 3.617 ( 20.414 11.786 -21.862) 32.149 5.532 ( -9.358 -5.403 -11.452) 15.745 6.582 ( -22.574 -13.033 10.001) 27.919 6.998 ( -12.972 -7.490 2.777) 15.234 7.195 ( -3.924 -2.265 14.224) 14.928 8.080 ( -5.465 -3.155 -12.877) 14.340 8.109 ( 18.897 10.910 0.733) 21.833 8.441 ( 16.200 9.353 -16.956) 25.248 9.845 ( -9.518 -5.495 -0.843) 11.023 9.962 ( -3.985 -2.301 -5.578) 7.231 9.971 ( 1.344 0.776 2.063) 2.581 10.051 ( -0.060 -0.035 0.188) 0.200 10.673 ( 8.008 4.623 0.010) 9.246 11.697 ( -2.153 -1.243 -21.095) 21.241 14.109 ( -12.001 -6.929 6.088) 15.136 14.314 ( -8.859 -5.115 -0.988) 10.277 14.335 ( 0.721 0.417 2.191) 2.344 14.447 ( 0.989 0.571 -1.125) 1.603 14.861 ( 11.650 6.726 6.141) 14.788 15.015 ( 5.103 2.946 4.278) 7.282 ======================= Grid point 424 (51/96) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 28.968 16.725 21.313) 39.662 2.919 ( 30.475 17.595 30.894) 46.827 3.655 ( 11.476 6.626 -18.418) 22.690 3.757 ( 33.497 19.339 38.722) 54.731 4.176 ( 24.636 14.224 -17.856) 33.587 5.344 ( -2.302 -1.329 -0.270) 2.672 6.076 ( -21.645 -12.497 6.971) 25.947 6.777 ( -6.767 -3.907 -6.267) 10.017 7.073 ( -6.566 -3.791 13.016) 15.063 7.900 ( -10.245 -5.915 -12.234) 17.018 8.466 ( 10.387 5.997 -1.006) 12.036 8.655 ( 2.607 1.505 -15.045) 15.343 9.620 ( -7.490 -4.324 -4.538) 9.767 9.947 ( 1.981 1.144 -12.022) 12.237 9.987 ( -0.261 -0.151 2.064) 2.086 10.078 ( 2.681 1.548 0.563) 3.146 10.855 ( 7.632 4.406 7.717) 11.714 11.647 ( -2.530 -1.461 -3.038) 4.215 13.814 ( -14.691 -8.482 3.900) 17.406 14.117 ( -7.468 -4.312 -3.851) 9.444 14.356 ( 1.010 0.583 2.081) 2.386 14.468 ( 0.687 0.396 -1.237) 1.469 15.060 ( 6.003 3.466 3.534) 7.781 15.147 ( 6.377 3.682 3.537) 8.169 ======================= Grid point 425 (52/96) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 30.793 17.778 13.348) 37.979 3.429 ( 15.676 9.050 37.825) 41.933 3.951 ( 14.214 8.206 -13.781) 21.431 4.295 ( 4.200 2.425 -6.819) 8.367 4.803 ( 34.181 19.735 14.280) 41.973 5.552 ( -1.668 -0.963 -2.012) 2.785 5.732 ( 15.746 9.091 5.765) 19.073 6.657 ( -4.238 -2.447 -7.851) 9.252 6.909 ( -7.689 -4.439 11.279) 14.354 7.623 ( -14.015 -8.091 -10.349) 19.209 8.508 ( -5.907 -3.411 -9.529) 11.718 8.648 ( -1.988 -1.148 -8.259) 8.573 9.567 ( 2.299 1.327 -4.970) 5.635 9.976 ( -0.326 -0.188 3.441) 3.461 9.999 ( 1.742 1.006 -14.178) 14.320 10.154 ( 3.660 2.113 -1.437) 4.464 11.016 ( 6.483 3.743 11.355) 13.601 11.570 ( -4.351 -2.512 5.019) 7.102 13.451 ( -16.606 -9.587 5.767) 20.023 13.973 ( -5.660 -3.268 -8.520) 10.738 14.373 ( 0.280 0.162 1.831) 1.859 14.471 ( -0.482 -0.278 -1.082) 1.216 15.148 ( 2.083 1.203 4.681) 5.263 15.303 ( 7.277 4.202 1.775) 8.589 ======================= Grid point 426 (53/96) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( -0.494 -0.285 26.376) 26.382 3.737 ( 29.069 16.783 8.032) 34.514 4.284 ( 14.816 8.554 -8.380) 19.049 4.387 ( 8.838 5.103 10.407) 14.576 4.864 ( -20.496 -11.834 6.254) 24.479 5.917 ( 28.666 16.550 0.706) 33.108 6.446 ( 33.224 19.182 -5.121) 38.703 6.620 ( 5.475 3.161 -1.349) 6.464 6.732 ( -7.802 -4.505 9.010) 12.741 7.273 ( -16.583 -9.574 -7.147) 20.438 8.313 ( -9.796 -5.656 -7.707) 13.687 8.563 ( -5.135 -2.965 -12.039) 13.421 9.652 ( 3.643 2.104 -4.886) 6.447 9.978 ( 0.487 0.281 3.863) 3.903 10.018 ( 0.308 0.178 -11.078) 11.083 10.235 ( 3.303 1.907 -3.786) 5.374 11.138 ( 3.808 2.198 10.825) 11.684 11.460 ( -4.693 -2.710 5.640) 7.821 13.092 ( -14.478 -8.359 9.475) 19.216 13.849 ( -5.331 -3.078 -11.501) 13.045 14.363 ( -1.192 -0.688 1.731) 2.212 14.448 ( -1.388 -0.801 -0.830) 1.804 15.166 ( -0.335 -0.193 7.310) 7.321 15.467 ( 6.935 4.004 -0.641) 8.034 ======================= Grid point 427 (54/96) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( -5.980 -3.452 18.799) 20.027 4.343 ( 23.427 13.526 5.011) 27.511 4.370 ( -20.621 -11.905 6.569) 24.700 4.617 ( 14.811 8.551 -2.957) 17.356 4.667 ( 13.814 7.976 19.861) 25.474 6.155 ( -3.244 -1.873 -6.469) 7.476 6.560 ( -7.165 -4.137 6.036) 10.242 6.884 ( -17.398 -10.045 -3.323) 20.362 7.019 ( 26.708 15.420 3.696) 31.060 7.204 ( 28.696 16.568 -6.473) 33.762 8.098 ( -8.680 -5.011 -5.946) 11.653 8.433 ( -5.955 -3.438 -15.465) 16.925 9.698 ( 0.337 0.194 -2.666) 2.695 9.996 ( 1.005 0.580 3.349) 3.545 10.035 ( 1.412 0.815 -7.775) 7.944 10.300 ( 2.414 1.394 -5.810) 6.444 11.155 ( -2.458 -1.419 9.703) 10.109 11.401 ( -0.025 -0.014 1.337) 1.338 12.813 ( -9.840 -5.681 13.249) 17.454 13.733 ( -4.717 -2.724 -13.156) 14.239 14.324 ( -2.048 -1.182 1.967) 3.075 14.413 ( -1.635 -0.944 -0.733) 2.026 15.141 ( -1.660 -0.958 10.624) 10.795 15.606 ( 5.152 2.974 -2.751) 6.554 ======================= Grid point 428 (55/96) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( -4.409 -2.546 17.486) 18.212 3.992 ( -11.729 -6.772 7.257) 15.365 4.731 ( 10.364 5.984 6.081) 13.423 4.951 ( 10.187 5.882 20.586) 23.710 4.977 ( 15.792 9.118 -1.056) 18.266 6.026 ( -6.047 -3.491 -2.515) 7.421 6.418 ( -4.964 -2.866 2.666) 6.321 6.512 ( -14.257 -8.231 0.292) 16.465 7.529 ( 16.396 9.466 0.945) 18.956 7.714 ( 15.048 8.688 -6.417) 18.523 7.940 ( -4.529 -2.615 -7.586) 9.214 8.312 ( -4.167 -2.406 -17.549) 18.197 9.686 ( -0.849 -0.490 1.492) 1.785 10.018 ( 0.792 0.457 2.602) 2.758 10.075 ( 1.695 0.978 -6.676) 6.956 10.342 ( 1.265 0.730 -7.136) 7.284 11.079 ( -3.052 -1.762 7.988) 8.731 11.422 ( 1.017 0.587 -2.268) 2.554 12.650 ( -4.590 -2.650 15.727) 16.596 13.643 ( -3.010 -1.738 -14.001) 14.426 14.281 ( -1.463 -0.845 2.270) 2.830 14.380 ( -1.176 -0.679 -0.714) 1.534 15.102 ( -1.510 -0.872 13.500) 13.612 15.695 ( 2.652 1.531 -4.112) 5.127 ======================= Grid point 429 (56/96) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 0.000 0.000 17.560) 17.560 3.859 ( -0.000 -0.000 7.086) 7.086 4.846 ( 0.000 0.000 8.146) 8.146 5.078 ( 0.000 0.000 20.491) 20.491 5.191 ( 0.000 0.000 -2.123) 2.123 5.945 ( 0.000 0.000 -0.683) 0.683 6.320 ( 0.000 0.000 2.374) 2.374 6.361 ( -0.000 -0.000 0.903) 0.903 7.721 ( 0.000 0.000 -0.606) 0.606 7.841 ( 0.000 0.000 2.659) 2.659 7.932 ( 0.000 0.000 -17.278) 17.278 8.262 ( 0.000 0.000 -18.055) 18.055 9.674 ( 0.000 0.000 3.411) 3.411 10.027 ( 0.000 0.000 2.270) 2.270 10.096 ( 0.000 0.000 -6.424) 6.424 10.357 ( 0.000 0.000 -7.591) 7.591 11.042 ( 0.000 0.000 7.315) 7.315 11.434 ( 0.000 0.000 -3.633) 3.633 12.600 ( 0.000 0.000 16.494) 16.494 13.607 ( 0.000 0.000 -14.250) 14.250 14.264 ( 0.000 0.000 2.390) 2.390 14.365 ( 0.000 0.000 -0.701) 0.701 15.083 ( 0.000 0.000 14.656) 14.656 15.725 ( 0.000 0.000 -4.580) 4.580 ======================= Grid point 438 (57/96) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 16.462 28.513 23.420) 40.404 2.696 ( 19.480 33.741 26.267) 46.988 3.564 ( 14.773 25.587 48.078) 56.430 3.652 ( 10.601 18.362 -16.964) 27.153 3.989 ( 14.157 24.521 -19.861) 34.586 5.356 ( -5.817 -10.075 -2.776) 11.960 6.201 ( -13.450 -23.296 8.572) 28.232 6.783 ( -6.269 -10.858 -4.103) 13.192 7.173 ( -0.328 -0.568 11.791) 11.809 7.980 ( -4.047 -7.009 -12.556) 14.939 8.383 ( 7.771 13.460 1.070) 15.579 8.612 ( 2.447 4.238 -16.297) 17.016 9.716 ( -5.164 -8.945 -2.011) 10.522 9.746 ( -6.184 -10.711 -8.706) 15.125 10.086 ( 4.467 7.738 -0.106) 8.935 10.113 ( 2.995 5.187 -1.150) 6.099 10.805 ( 4.353 7.540 5.668) 10.389 11.660 ( -1.405 -2.434 -6.985) 7.529 13.936 ( -5.986 -10.368 3.033) 12.350 14.079 ( -8.041 -13.928 0.238) 16.084 14.404 ( 1.446 2.505 0.279) 2.906 14.467 ( 1.528 2.646 -1.338) 3.336 15.017 ( 4.128 7.150 3.517) 8.974 15.102 ( 3.102 5.372 4.091) 7.431 ======================= Grid point 439 (58/96) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 21.943 28.085 14.295) 38.401 3.249 ( 17.229 15.823 32.589) 40.116 3.931 ( 7.483 20.017 -7.947) 22.800 4.322 ( 11.319 28.076 -0.333) 30.274 4.476 ( 26.946 22.206 4.128) 35.160 5.335 ( 14.641 2.654 1.621) 14.968 5.720 ( -14.150 -22.790 9.395) 28.423 6.606 ( -3.154 -10.155 -7.255) 12.873 7.152 ( -7.307 8.924 8.193) 14.148 7.801 ( -10.683 -4.134 -11.088) 15.942 8.535 ( -1.836 -1.252 -6.445) 6.817 8.605 ( 2.478 -5.371 -7.736) 9.738 9.502 ( -4.497 -7.377 -6.544) 10.839 9.653 ( 6.776 -16.553 -6.546) 19.047 10.206 ( -1.825 10.460 -2.036) 10.811 10.267 ( 2.554 15.025 -3.460) 15.628 10.947 ( 5.371 4.453 10.614) 12.701 11.598 ( -2.642 -3.501 3.000) 5.314 13.647 ( -16.589 -8.330 2.722) 18.761 13.863 ( 1.129 -17.857 -2.277) 18.037 14.443 ( -0.194 3.741 0.075) 3.746 14.521 ( -1.357 6.184 -2.452) 6.789 15.118 ( 2.552 1.929 3.925) 5.064 15.220 ( 5.716 3.645 3.075) 7.444 ======================= Grid point 440 (59/96) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( 17.663 16.594 10.570) 26.440 3.625 ( 13.664 13.247 24.866) 31.313 4.244 ( 5.654 19.650 -7.702) 21.850 4.401 ( -2.554 7.384 4.633) 9.084 5.052 ( -13.437 -5.230 9.028) 17.012 5.539 ( 33.403 16.992 5.631) 37.897 5.954 ( 36.770 9.475 -2.474) 38.051 6.459 ( -1.047 -11.806 -4.533) 12.690 7.094 ( -13.929 16.216 5.280) 22.019 7.540 ( -16.969 -0.326 -7.993) 18.760 8.370 ( -6.393 -10.445 -7.678) 14.454 8.576 ( -1.196 -6.024 -8.851) 10.773 9.441 ( 6.940 -11.567 -5.751) 14.663 9.631 ( 10.618 -18.073 -5.418) 21.650 10.246 ( -6.350 11.895 -1.573) 13.575 10.434 ( -2.772 18.543 -6.017) 19.690 11.079 ( 5.725 2.919 11.534) 13.204 11.499 ( -4.056 -4.677 6.287) 8.823 13.272 ( -16.517 -8.655 6.026) 19.597 13.727 ( 2.932 -17.695 -5.673) 18.812 14.463 ( -1.149 2.081 0.072) 2.378 14.534 ( -6.230 9.789 -2.598) 11.891 15.149 ( 0.955 -1.227 5.896) 6.097 15.366 ( 7.766 2.171 0.813) 8.105 ======================= Grid point 441 (60/96) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( -4.315 -5.122 15.820) 17.179 4.118 ( 20.201 10.844 -0.012) 22.927 4.443 ( -1.869 1.017 7.846) 8.129 4.552 ( 8.802 11.763 21.450) 25.999 4.732 ( -9.039 12.607 0.539) 15.522 6.138 ( 2.488 0.617 -5.814) 6.354 6.478 ( 21.452 5.561 2.900) 22.350 6.650 ( 29.968 -1.088 -4.240) 30.286 7.039 ( -9.623 20.274 3.808) 22.763 7.271 ( -14.059 8.245 -4.423) 16.888 8.157 ( -6.437 -9.852 -5.565) 13.018 8.468 ( -3.461 -6.594 -13.612) 15.516 9.461 ( 9.990 -15.441 -3.786) 18.777 9.657 ( 13.688 -19.018 -5.009) 23.961 10.236 ( -8.277 12.207 0.491) 14.757 10.533 ( -6.297 17.611 -6.661) 19.853 11.168 ( 0.661 1.136 9.713) 9.802 11.400 ( -1.282 -2.876 3.664) 4.831 12.943 ( -12.614 -6.710 10.099) 17.497 13.611 ( 3.533 -17.087 -7.780) 19.104 14.444 ( -2.214 0.276 0.353) 2.259 14.509 ( -8.970 11.849 -2.377) 15.050 15.133 ( -0.123 -3.187 8.893) 9.447 15.514 ( 7.547 0.832 -1.712) 7.783 ======================= Grid point 442 (61/96) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.356 ( -3.962 -13.408 15.827) 21.118 4.064 ( -7.829 -14.175 2.307) 16.357 4.673 ( 13.836 12.199 17.333) 25.312 4.873 ( 5.839 20.496 11.445) 24.190 4.929 ( 6.961 18.918 1.053) 20.185 5.999 ( -4.237 -12.067 -0.322) 12.793 6.657 ( -10.964 6.465 -1.015) 12.768 6.699 ( -11.486 0.568 -1.280) 11.571 7.332 ( 17.451 14.021 2.192) 22.493 7.493 ( 18.981 10.477 -6.382) 22.600 7.973 ( -4.675 -7.387 -5.205) 10.174 8.346 ( -3.656 -5.198 -16.765) 17.929 9.467 ( 9.266 -16.593 -0.760) 19.020 9.714 ( 15.250 -20.214 -5.426) 25.896 10.216 ( -8.044 12.236 2.330) 14.828 10.575 ( -7.318 14.983 -6.724) 17.979 11.113 ( -3.899 -2.797 8.390) 9.665 11.416 ( 1.637 2.194 -1.725) 3.236 12.723 ( -7.370 -3.424 13.553) 15.802 13.515 ( 4.315 -15.693 -8.908) 18.554 14.405 ( -2.341 0.339 0.528) 2.423 14.467 ( -9.520 12.159 -2.107) 15.586 15.091 ( -0.277 -4.070 12.137) 12.805 15.629 ( 5.593 -0.575 -3.621) 6.687 ======================= Grid point 443 (62/96) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 3.995 -16.946 18.121) 25.130 3.876 ( -3.637 -3.189 3.007) 5.696 4.914 ( 3.339 6.339 15.200) 16.804 5.096 ( -0.104 14.692 12.409) 19.231 5.226 ( 3.601 13.988 -0.211) 14.445 5.837 ( 0.623 -11.582 3.332) 12.068 6.417 ( -10.729 -0.270 3.064) 11.161 6.609 ( -13.071 17.564 -3.239) 22.132 7.660 ( 8.606 3.456 -0.232) 9.277 7.789 ( 6.478 -1.324 0.245) 6.617 7.888 ( 2.386 -2.444 -13.820) 14.236 8.260 ( -1.240 -2.778 -18.218) 18.470 9.458 ( 9.193 -16.638 1.884) 19.102 9.764 ( 14.247 -21.577 -5.714) 26.480 10.204 ( -7.338 12.086 3.011) 14.457 10.587 ( -7.304 13.061 -6.812) 16.442 11.038 ( -1.103 -2.434 7.344) 7.815 11.455 ( -0.604 3.173 -4.843) 5.822 12.622 ( -2.662 -0.220 15.313) 15.544 13.457 ( 6.099 -13.777 -9.354) 17.734 14.379 ( -1.250 0.776 0.535) 1.566 14.434 ( -8.673 12.977 -1.898) 15.723 15.056 ( 0.939 -3.758 14.317) 14.832 15.690 ( 2.981 -2.052 -4.621) 5.870 ======================= Grid point 453 (63/96) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( 15.591 27.005 4.874) 31.561 3.538 ( 7.281 12.611 25.542) 29.401 4.332 ( 9.907 17.160 -1.581) 19.877 4.509 ( 1.231 2.133 1.465) 2.865 5.219 ( 4.122 7.140 9.110) 12.287 5.280 ( 9.658 16.728 8.707) 21.188 5.573 ( 12.280 21.269 -1.340) 24.596 6.417 ( -5.441 -9.424 -6.982) 12.929 7.332 ( 4.525 7.838 3.827) 9.826 7.717 ( -3.020 -5.231 -8.392) 10.340 8.359 ( -7.256 -12.568 -6.423) 15.870 8.526 ( -2.906 -5.034 -5.316) 7.877 9.339 ( -5.389 -9.335 -9.578) 14.420 9.408 ( -3.933 -6.811 -4.748) 9.187 10.375 ( 3.367 5.832 -1.911) 7.001 10.558 ( 7.655 13.259 -6.312) 16.561 11.035 ( 2.952 5.113 12.175) 13.531 11.509 ( -3.218 -5.574 6.274) 8.988 13.466 ( -9.180 -15.900 1.654) 18.434 13.511 ( -6.429 -11.135 -0.638) 12.873 14.483 ( 0.511 0.884 0.984) 1.418 14.660 ( 3.678 6.370 -5.151) 8.980 15.131 ( -0.322 -0.557 5.255) 5.295 15.295 ( 2.446 4.236 2.121) 5.331 ======================= Grid point 454 (64/96) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.602 ( -6.883 -0.713 10.275) 12.388 3.866 ( 16.539 5.886 -3.229) 17.849 4.465 ( -1.412 -2.551 28.398) 28.547 4.615 ( 4.450 16.610 8.493) 19.179 5.057 ( -6.778 19.332 0.124) 20.486 6.061 ( 21.139 20.421 -3.272) 29.573 6.143 ( 29.699 17.849 -2.027) 34.710 6.241 ( 1.698 -8.629 -1.525) 8.926 7.420 ( -7.852 15.263 0.573) 17.174 7.573 ( -11.872 2.341 -4.488) 12.906 8.124 ( -4.425 -13.496 -3.375) 14.599 8.407 ( -0.713 -11.078 -9.760) 14.781 9.203 ( 1.824 -11.521 -6.974) 13.590 9.325 ( 4.384 -12.642 -5.276) 14.383 10.439 ( -2.792 7.317 0.197) 7.834 10.739 ( -0.420 10.439 -6.445) 12.276 11.164 ( 4.218 7.041 7.856) 11.361 11.388 ( -2.993 -6.514 6.214) 9.487 13.110 ( -14.897 -8.067 4.922) 17.642 13.372 ( 3.118 -17.028 -2.178) 17.448 14.481 ( -1.309 0.359 2.332) 2.699 14.745 ( -3.396 10.173 -6.000) 12.289 15.101 ( -0.659 -3.618 7.436) 8.296 15.393 ( 6.013 0.865 -0.101) 6.076 ======================= Grid point 455 (65/96) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( -10.891 -21.720 11.539) 26.898 3.997 ( 1.432 -7.702 -7.737) 11.011 4.534 ( 9.895 5.583 34.827) 36.633 4.964 ( 9.510 25.008 6.653) 27.570 5.229 ( -6.346 31.953 -1.648) 32.619 5.974 ( -6.589 -12.211 0.088) 13.875 6.606 ( 16.924 -0.583 0.406) 16.939 6.808 ( 17.205 21.976 -5.029) 28.359 7.404 ( -9.126 15.692 -0.434) 18.158 7.438 ( -4.069 6.390 -2.911) 8.116 7.944 ( -2.795 -11.178 -2.410) 11.771 8.306 ( 0.847 -9.768 -14.491) 17.497 9.156 ( 7.133 -14.933 -3.967) 17.018 9.296 ( 9.339 -17.251 -4.754) 20.184 10.443 ( -5.500 8.641 2.326) 10.504 10.777 ( -3.478 6.008 -4.461) 8.252 11.173 ( -6.125 -2.057 6.979) 9.510 11.398 ( 4.710 4.632 -2.017) 6.907 12.833 ( -10.020 -4.463 9.051) 14.221 13.274 ( 4.465 -16.002 -3.448) 16.968 14.452 ( -2.398 0.584 3.303) 4.123 14.753 ( -8.050 12.159 -5.738) 15.671 15.044 ( -0.382 -5.698 10.360) 11.830 15.504 ( 7.064 -1.673 -2.753) 7.764 ======================= Grid point 456 (66/96) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( -1.305 -28.351 19.092) 34.205 3.915 ( -3.529 -1.384 -6.279) 7.335 4.787 ( 12.237 2.887 24.146) 27.223 5.320 ( 3.642 18.143 2.091) 18.623 5.430 ( -6.653 31.079 4.075) 32.044 5.761 ( -3.852 -9.591 5.380) 11.652 6.621 ( -9.873 1.464 5.055) 11.188 7.035 ( -11.809 20.698 -7.491) 24.979 7.537 ( 9.345 6.555 -0.179) 11.416 7.604 ( 12.416 1.263 -3.961) 13.093 7.819 ( 0.216 -7.961 -5.291) 9.561 8.237 ( -0.040 -5.691 -17.798) 18.686 9.132 ( 8.382 -17.203 -0.674) 19.148 9.302 ( 13.313 -21.326 -4.285) 25.502 10.431 ( -6.192 9.447 3.158) 11.729 10.766 ( -3.185 4.234 -4.485) 6.942 11.045 ( -3.896 -4.214 6.775) 8.879 11.510 ( 0.591 7.244 -7.536) 10.470 12.683 ( -4.925 -0.616 12.036) 13.019 13.211 ( 5.625 -14.201 -3.944) 15.776 14.420 ( -2.259 1.352 3.681) 4.525 14.728 ( -9.207 13.325 -5.488) 17.101 14.986 ( 0.920 -6.393 13.169) 14.668 15.588 ( 5.503 -3.460 -4.593) 7.959 ======================= Grid point 457 (67/96) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( 13.729 -23.780 22.583) 35.552 3.877 ( -1.493 2.586 -7.215) 7.809 4.927 ( 1.667 -2.888 20.126) 20.400 5.417 ( -0.777 1.346 3.243) 3.597 5.521 ( -14.247 24.676 5.953) 29.109 5.719 ( -2.165 3.750 5.270) 6.821 6.508 ( -5.412 9.374 7.764) 13.321 7.015 ( -12.962 22.450 -7.557) 27.002 7.667 ( 1.366 -2.367 -1.020) 2.917 7.698 ( 4.006 -6.938 3.187) 8.623 7.818 ( 3.003 -5.201 -14.587) 15.775 8.204 ( 1.715 -2.971 -18.825) 19.135 9.115 ( 10.146 -17.573 1.157) 20.325 9.314 ( 13.594 -23.545 -4.096) 27.495 10.424 ( -5.688 9.852 3.103) 11.792 10.760 ( -2.643 4.579 -5.060) 7.318 10.986 ( 1.525 -2.641 7.112) 7.738 11.551 ( -3.549 6.147 -9.317) 11.713 12.640 ( -1.168 2.024 13.024) 13.232 13.188 ( 7.291 -12.628 -4.033) 15.129 14.407 ( -1.263 2.187 3.732) 4.506 14.713 ( -8.283 14.347 -5.427) 17.433 14.961 ( 3.232 -5.599 14.381) 15.767 15.618 ( 2.922 -5.061 -5.227) 7.840 ======================= Grid point 469 (68/96) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( -15.570 -26.968 9.149) 32.457 3.934 ( 1.637 2.835 -11.095) 11.568 4.476 ( 2.984 5.169 39.827) 40.271 5.015 ( 13.030 22.568 7.801) 27.202 5.530 ( 12.642 21.896 -8.062) 26.537 5.971 ( -7.417 -12.847 0.201) 14.836 6.356 ( 9.375 16.238 5.715) 19.601 6.738 ( 17.113 29.640 -5.326) 34.638 7.581 ( -1.486 -2.574 -1.145) 3.186 7.616 ( 1.436 2.487 -6.035) 6.683 7.916 ( -3.123 -5.409 0.477) 6.264 8.174 ( -6.181 -10.706 -10.968) 16.526 9.008 ( -4.793 -8.302 -6.572) 11.623 9.126 ( -4.727 -8.188 -5.214) 10.797 10.539 ( 1.898 3.287 2.379) 4.479 10.827 ( -0.012 -0.020 -2.288) 2.288 11.239 ( -4.464 -7.732 5.956) 10.732 11.365 ( 6.334 10.971 -3.027) 13.025 12.935 ( -5.646 -9.779 5.296) 12.472 13.115 ( -4.809 -8.330 0.044) 9.619 14.480 ( -0.264 -0.457 4.962) 4.990 14.904 ( 3.132 5.426 -7.170) 9.521 15.016 ( -2.683 -4.647 8.883) 10.378 15.414 ( 0.914 1.584 -1.591) 2.424 ======================= Grid point 470 (69/96) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( -12.150 -32.075 19.922) 39.665 3.959 ( -0.971 1.415 -16.457) 16.546 4.638 ( 8.690 5.677 32.052) 33.690 5.407 ( 5.693 14.851 3.752) 16.341 5.743 ( -3.754 -3.368 6.172) 7.971 5.853 ( -2.457 25.373 -4.837) 25.946 6.677 ( 8.959 8.448 10.000) 15.863 7.232 ( 11.152 19.274 -5.985) 23.058 7.496 ( -2.699 0.139 -0.653) 2.780 7.604 ( -0.989 0.898 -8.057) 8.167 7.789 ( -11.155 0.232 -1.267) 11.229 8.099 ( 8.457 -10.551 -13.684) 19.238 8.872 ( 1.726 -14.358 -3.948) 14.991 8.986 ( 1.064 -14.369 -4.396) 15.064 10.582 ( -1.998 5.748 3.347) 6.945 10.796 ( -0.846 -2.487 -2.062) 3.339 11.079 ( -5.383 -6.509 5.408) 10.029 11.559 ( 3.739 9.470 -9.518) 13.937 12.769 ( -5.973 -2.038 7.952) 10.152 13.013 ( 2.387 -10.110 0.270) 10.392 14.469 ( -1.290 1.231 6.873) 7.101 14.904 ( -1.753 -5.479 9.779) 11.346 14.982 ( -3.700 8.023 -5.644) 10.484 15.458 ( 4.600 -2.827 -3.982) 6.709 ======================= Grid point 471 (70/96) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 3.517 -28.554 28.885) 40.768 3.948 ( -2.512 3.356 -19.298) 19.748 4.838 ( 7.616 2.892 23.214) 24.602 5.357 ( -2.488 -11.118 9.170) 14.625 5.881 ( 0.953 18.054 3.471) 18.409 5.988 ( -10.431 23.117 -0.040) 25.361 6.750 ( -8.530 11.812 13.198) 19.659 7.430 ( -7.384 16.937 -8.634) 20.395 7.545 ( 5.251 -4.737 1.821) 7.303 7.619 ( -1.236 1.539 -2.839) 3.458 7.686 ( 6.280 -4.734 -10.465) 13.091 8.135 ( 3.037 -3.959 -17.256) 17.963 8.793 ( 7.560 -17.104 -0.548) 18.708 8.885 ( 8.068 -20.806 -2.816) 22.492 10.586 ( -4.068 6.370 2.044) 7.830 10.782 ( 1.346 -1.277 -3.516) 3.976 10.951 ( -2.077 -4.994 6.830) 8.712 11.665 ( -1.144 7.443 -12.460) 14.559 12.695 ( -2.905 1.739 9.724) 10.297 12.978 ( 4.478 -9.347 0.256) 10.367 14.463 ( -1.928 3.110 7.623) 8.456 14.836 ( 1.785 -7.174 13.011) 14.964 14.986 ( -6.647 11.273 -6.515) 14.619 15.498 ( 4.618 -5.546 -5.707) 9.201 ======================= Grid point 484 (71/96) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -13.644 -23.632 32.244) 42.241 3.993 ( 0.848 1.468 -26.198) 26.253 4.777 ( 4.938 8.553 27.003) 28.752 5.324 ( -7.493 -12.979 9.955) 17.992 5.967 ( 9.898 17.144 4.046) 20.206 6.220 ( 5.669 9.819 -5.007) 12.395 6.909 ( 6.828 11.827 17.523) 22.216 7.456 ( -2.170 -3.759 5.501) 7.008 7.501 ( 4.546 7.873 -3.809) 9.857 7.568 ( 1.137 1.970 -10.590) 10.832 7.817 ( -3.413 -5.911 -17.131) 18.440 8.030 ( 4.671 8.090 -8.609) 12.704 8.594 ( -7.393 -12.805 -1.567) 14.869 8.722 ( -7.402 -12.821 -3.894) 15.308 10.675 ( 1.961 3.397 2.007) 4.407 10.735 ( -1.325 -2.296 -3.250) 4.194 10.948 ( -3.581 -6.203 6.282) 9.527 11.714 ( 3.282 5.684 -13.404) 14.925 12.747 ( -0.251 -0.435 7.329) 7.347 12.876 ( -2.385 -4.130 2.803) 5.532 14.505 ( 1.417 2.455 9.850) 10.250 14.771 ( -3.721 -6.444 12.758) 14.770 15.130 ( 3.283 5.686 -8.000) 10.349 15.403 ( -1.414 -2.449 -5.573) 6.250 ======================= Grid point 485 (72/96) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 7.432 -12.873 39.245) 41.966 4.008 ( -1.134 1.965 -29.667) 29.753 4.917 ( -2.852 4.940 21.571) 22.312 5.134 ( 5.453 -9.444 15.621) 19.051 6.188 ( -5.896 10.211 1.341) 11.867 6.276 ( -3.653 6.327 -1.253) 7.413 7.024 ( -6.655 11.527 18.703) 22.956 7.415 ( 2.595 -4.494 7.298) 8.955 7.581 ( 0.056 -0.097 -2.404) 2.406 7.641 ( -0.172 0.297 -15.020) 15.024 7.716 ( -1.659 2.873 -17.787) 18.093 8.152 ( -4.435 7.681 -10.550) 13.782 8.501 ( 7.278 -12.606 -1.597) 14.644 8.509 ( 7.985 -13.831 -0.832) 15.992 10.685 ( -2.228 3.859 -2.057) 4.908 10.745 ( 1.331 -2.306 -4.591) 5.307 10.871 ( 1.423 -2.465 10.443) 10.824 11.771 ( -1.666 2.886 -14.586) 14.962 12.744 ( -1.738 3.010 7.076) 7.884 12.838 ( 2.949 -5.107 3.700) 6.962 14.543 ( -2.760 4.780 11.016) 12.322 14.692 ( 3.813 -6.605 13.213) 15.256 15.189 ( -5.057 8.760 -7.560) 12.628 15.375 ( 3.852 -6.672 -6.763) 10.251 ======================= Grid point 633 (73/96) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -0.000 0.000 34.945) 34.945 2.244 ( -0.000 0.000 34.945) 34.945 2.864 ( 0.000 0.000 -29.955) 29.955 2.864 ( -0.000 0.000 -29.955) 29.955 4.317 ( 0.000 0.000 55.650) 55.650 5.171 ( 0.000 0.000 -34.066) 34.066 7.200 ( 0.000 0.000 17.280) 17.280 7.546 ( 0.000 0.000 16.775) 16.775 7.546 ( -0.000 0.000 16.775) 16.775 7.556 ( -0.000 0.000 -17.982) 17.982 7.862 ( -0.000 -0.000 -16.082) 16.082 7.862 ( 0.000 -0.000 -16.082) 16.082 10.000 ( -0.000 -0.000 2.240) 2.240 10.000 ( -0.000 -0.000 2.240) 2.240 10.035 ( 0.000 -0.000 -1.431) 1.431 10.035 ( -0.000 -0.000 -1.431) 1.431 10.630 ( 0.000 0.000 14.895) 14.895 11.082 ( 0.000 0.000 -30.685) 30.685 14.370 ( 0.000 -0.000 2.222) 2.222 14.370 ( 0.000 0.000 2.222) 2.222 14.408 ( -0.000 0.000 -1.698) 1.698 14.408 ( 0.000 -0.000 -1.698) 1.698 14.882 ( 0.000 0.000 9.223) 9.223 14.981 ( -0.000 0.000 -1.276) 1.276 ======================= Grid point 634 (74/96) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 13.223 7.634 31.506) 35.011 2.616 ( 29.321 16.928 28.660) 44.359 2.970 ( 9.079 5.242 -27.926) 29.829 3.147 ( 22.993 13.275 -26.688) 37.645 4.385 ( 6.287 3.630 51.985) 52.490 5.159 ( -0.658 -0.380 -29.165) 29.175 6.790 ( -24.575 -14.188 11.617) 30.663 6.976 ( -22.710 -13.112 -6.066) 26.916 7.491 ( -4.637 -2.677 16.388) 17.240 7.802 ( -5.171 -2.985 -15.865) 16.952 8.104 ( 20.848 12.037 0.694) 24.083 8.196 ( 17.524 10.118 -9.089) 22.183 9.836 ( -12.169 -7.026 0.775) 14.073 9.877 ( -8.748 -5.050 -3.169) 10.587 10.012 ( 0.923 0.533 2.040) 2.301 10.043 ( 0.722 0.417 -1.076) 1.361 10.821 ( 12.572 7.258 15.165) 20.993 11.220 ( 9.655 5.575 -25.328) 27.674 14.210 ( -11.492 -6.635 4.417) 13.986 14.278 ( -9.882 -5.706 -2.729) 11.733 14.379 ( 0.740 0.427 2.284) 2.438 14.419 ( 0.837 0.483 -1.810) 2.052 14.992 ( 7.175 4.143 5.984) 10.220 15.056 ( 5.348 3.088 -0.438) 6.191 ======================= Grid point 635 (75/96) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 21.540 12.436 24.052) 34.599 3.257 ( 15.692 9.060 -22.855) 29.166 3.372 ( 33.005 19.055 20.525) 43.287 3.757 ( 26.227 15.142 -19.923) 36.250 4.634 ( 16.936 9.778 40.122) 44.634 5.190 ( 5.423 3.131 -17.494) 18.581 6.270 ( -20.375 -11.764 13.627) 27.189 6.566 ( -13.201 -7.622 -15.332) 21.620 7.346 ( -7.874 -4.546 15.220) 17.729 7.637 ( -9.141 -5.278 -14.951) 18.302 8.424 ( 5.616 3.242 -1.491) 6.654 8.464 ( 5.981 3.453 -5.932) 9.104 9.606 ( -6.075 -3.508 3.760) 7.959 9.741 ( -2.314 -1.336 -9.412) 9.784 10.032 ( 0.756 0.436 2.477) 2.626 10.071 ( 1.688 0.975 -1.328) 2.359 11.091 ( 10.281 5.936 16.068) 19.978 11.422 ( 6.968 4.023 -17.094) 18.893 13.916 ( -13.915 -8.034 6.035) 17.164 14.027 ( -11.260 -6.501 -5.426) 14.089 14.399 ( 0.842 0.486 2.244) 2.445 14.438 ( 0.728 0.420 -1.867) 2.048 15.142 ( 5.625 3.248 3.997) 7.627 15.184 ( 5.650 3.262 -0.067) 6.524 ======================= Grid point 636 (76/96) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( 24.939 14.399 16.383) 33.131 3.658 ( 19.135 11.047 -16.523) 27.590 3.943 ( 14.392 8.309 16.517) 23.431 4.157 ( 9.431 5.445 -8.158) 13.607 5.181 ( 27.744 16.018 20.973) 38.290 5.458 ( 13.820 7.979 -8.491) 18.076 5.947 ( -1.616 -0.933 18.215) 18.310 6.373 ( -3.657 -2.112 -21.784) 22.190 7.146 ( -9.549 -5.513 13.230) 17.222 7.398 ( -11.729 -6.772 -12.883) 18.692 8.399 ( -5.595 -3.230 -1.066) 6.548 8.473 ( -4.338 -2.505 -8.197) 9.606 9.580 ( 2.631 1.519 5.902) 6.638 9.754 ( 2.371 1.369 -11.430) 11.754 10.047 ( 0.605 0.349 3.794) 3.858 10.113 ( 1.881 1.086 -2.906) 3.628 11.270 ( 5.398 3.116 14.265) 15.567 11.511 ( 0.835 0.482 -9.593) 9.641 13.599 ( -13.603 -7.854 9.300) 18.254 13.789 ( -9.622 -5.555 -10.262) 15.124 14.410 ( 0.044 0.025 1.967) 1.968 14.445 ( -0.230 -0.133 -1.634) 1.656 15.246 ( 3.680 2.125 4.839) 6.440 15.309 ( 5.376 3.104 -1.451) 6.375 ======================= Grid point 637 (77/96) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.911 ( 24.907 14.380 9.967) 30.439 4.009 ( -4.585 -2.647 17.332) 18.123 4.105 ( 19.881 11.478 -10.098) 25.079 4.297 ( 1.340 0.773 -12.884) 12.976 5.351 ( -4.688 -2.707 33.219) 33.657 5.827 ( 12.818 7.401 -13.494) 20.029 6.390 ( 29.788 17.198 0.958) 34.410 6.504 ( 19.447 11.228 -9.177) 24.258 6.920 ( -10.303 -5.948 10.346) 15.766 7.112 ( -13.351 -7.708 -9.551) 18.135 8.232 ( -8.298 -4.791 0.056) 9.582 8.330 ( -7.368 -4.254 -10.003) 13.131 9.661 ( 3.610 2.084 5.168) 6.640 9.813 ( 2.588 1.494 -9.963) 10.401 10.061 ( 0.638 0.368 4.738) 4.795 10.153 ( 1.587 0.916 -4.697) 5.042 11.339 ( 0.908 0.524 9.594) 9.651 11.475 ( -3.440 -1.986 -3.815) 5.508 13.316 ( -11.036 -6.372 13.636) 18.664 13.592 ( -7.740 -4.468 -14.710) 17.212 14.397 ( -1.167 -0.673 1.766) 2.221 14.428 ( -1.242 -0.717 -1.366) 1.981 15.313 ( 2.255 1.302 7.384) 7.830 15.425 ( 4.711 2.720 -4.044) 6.779 ======================= Grid point 638 (78/96) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.859 ( -7.412 -4.280 18.088) 20.011 4.182 ( -9.860 -5.692 -15.407) 19.157 4.446 ( 21.605 12.473 5.512) 25.549 4.544 ( 18.627 10.755 -4.616) 21.999 5.344 ( 4.053 2.340 37.474) 37.765 5.919 ( -0.330 -0.190 -20.827) 20.830 6.684 ( -10.308 -5.951 6.608) 13.614 6.800 ( -13.891 -8.020 -5.382) 16.919 7.041 ( 26.086 15.061 0.634) 30.129 7.097 ( 25.985 15.002 -4.617) 30.358 8.046 ( -7.648 -4.415 1.145) 8.905 8.160 ( -7.255 -4.189 -10.985) 13.816 9.727 ( 2.153 1.243 5.244) 5.803 9.869 ( 2.366 1.366 -8.877) 9.287 10.076 ( 0.647 0.374 5.022) 5.077 10.184 ( 1.147 0.662 -6.118) 6.260 11.313 ( -3.103 -1.791 6.517) 7.437 11.396 ( -2.609 -1.506 -2.182) 3.720 13.106 ( -7.424 -4.286 16.982) 19.023 13.438 ( -5.801 -3.349 -17.198) 18.457 14.362 ( -1.796 -1.037 1.905) 2.816 14.393 ( -1.654 -0.955 -1.362) 2.346 15.350 ( 1.028 0.594 10.490) 10.557 15.517 ( 3.343 1.930 -6.770) 7.793 ======================= Grid point 639 (79/96) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.709 ( -5.244 -3.027 15.919) 17.032 3.955 ( -8.256 -4.767 -9.010) 13.117 4.847 ( 12.908 7.452 5.669) 15.946 4.935 ( 14.766 8.525 -3.449) 17.395 5.470 ( 5.550 3.205 28.823) 29.527 5.894 ( -1.389 -0.802 -13.764) 13.857 6.470 ( -7.904 -4.563 2.478) 9.457 6.505 ( -11.197 -6.464 -1.129) 12.978 7.504 ( 13.649 7.880 -1.988) 15.886 7.550 ( 12.650 7.303 -7.074) 16.229 7.913 ( -3.289 -1.899 2.576) 4.590 8.026 ( -3.803 -2.196 -10.392) 11.282 9.762 ( 1.029 0.594 6.508) 6.616 9.917 ( 1.723 0.995 -9.041) 9.258 10.089 ( 0.438 0.253 4.930) 4.956 10.204 ( 0.615 0.355 -6.964) 7.001 11.236 ( -2.857 -1.649 7.715) 8.390 11.356 ( -1.145 -0.661 -4.814) 4.992 12.980 ( -3.661 -2.114 18.444) 18.922 13.333 ( -3.315 -1.914 -18.006) 18.409 14.325 ( -1.288 -0.743 2.133) 2.600 14.359 ( -1.190 -0.687 -1.450) 1.998 15.363 ( 0.234 0.135 13.031) 13.034 15.574 ( 1.646 0.950 -8.787) 8.990 ======================= Grid point 640 (80/96) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.645 ( 0.000 0.000 14.826) 14.826 3.857 ( -0.000 -0.000 -6.554) 6.554 5.001 ( 0.000 0.000 7.684) 7.684 5.124 ( 0.000 0.000 -4.994) 4.994 5.543 ( 0.000 0.000 24.301) 24.301 5.873 ( 0.000 0.000 -9.213) 9.213 6.358 ( 0.000 0.000 1.441) 1.441 6.371 ( -0.000 -0.000 0.027) 0.027 7.654 ( 0.000 0.000 -5.095) 5.095 7.667 ( 0.000 0.000 -8.346) 8.346 7.897 ( 0.000 0.000 3.324) 3.324 7.992 ( 0.000 0.000 -8.369) 8.369 9.774 ( 0.000 0.000 7.230) 7.230 9.939 ( 0.000 0.000 -9.328) 9.328 10.094 ( 0.000 0.000 4.845) 4.845 10.211 ( 0.000 0.000 -7.236) 7.236 11.202 ( 0.000 0.000 8.504) 8.504 11.343 ( 0.000 0.000 -6.068) 6.068 12.939 ( 0.000 0.000 18.696) 18.696 13.294 ( 0.000 0.000 -18.092) 18.092 14.309 ( 0.000 0.000 2.218) 2.218 14.345 ( 0.000 0.000 -1.478) 1.478 15.365 ( 0.000 0.000 14.020) 14.020 15.593 ( 0.000 0.000 -9.533) 9.533 ======================= Grid point 649 (81/96) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( 11.490 19.901 25.482) 34.313 3.061 ( 11.598 20.087 2.300) 23.309 3.286 ( 17.521 30.347 -5.066) 35.407 3.592 ( 16.983 29.415 -21.264) 40.072 4.536 ( 7.095 12.289 44.450) 46.660 5.156 ( 0.496 0.858 -20.200) 20.224 6.393 ( -13.203 -22.868 11.771) 28.911 6.630 ( -10.360 -17.944 -11.670) 23.780 7.426 ( -2.238 -3.877 14.473) 15.149 7.712 ( -3.498 -6.059 -15.067) 16.613 8.373 ( 6.578 11.393 -0.950) 13.190 8.408 ( 4.452 7.712 -5.664) 10.554 9.641 ( -6.904 -11.959 -1.283) 13.868 9.668 ( -6.234 -10.798 -2.790) 12.776 10.088 ( 3.377 5.850 0.358) 6.764 10.098 ( 2.729 4.727 -0.673) 5.500 11.021 ( 6.342 10.985 16.024) 20.437 11.373 ( 4.655 8.062 -19.335) 21.459 14.009 ( -7.429 -12.867 3.836) 15.345 14.065 ( -7.909 -13.699 -1.855) 15.927 14.415 ( 1.211 2.098 0.935) 2.597 14.439 ( 1.104 1.913 -1.490) 2.664 15.103 ( 3.406 5.899 4.178) 7.991 15.145 ( 3.026 5.242 0.081) 6.053 ======================= Grid point 650 (82/96) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( 17.574 19.584 17.267) 31.473 3.435 ( 15.691 11.755 -11.033) 22.497 3.923 ( 14.577 30.481 9.599) 35.124 4.141 ( 11.548 22.400 -11.961) 27.896 4.916 ( 21.059 19.243 27.543) 39.653 5.273 ( 12.258 6.182 -9.512) 16.702 5.966 ( -11.190 -18.162 17.355) 27.501 6.348 ( -4.799 -12.383 -19.439) 23.543 7.336 ( -8.077 3.022 10.996) 13.974 7.566 ( -9.085 -1.786 -12.843) 15.833 8.435 ( -2.927 -3.022 -1.442) 4.447 8.485 ( 0.029 -1.704 -5.732) 5.980 9.450 ( -0.081 -10.755 1.756) 10.897 9.535 ( 4.351 -13.972 -5.905) 15.780 10.192 ( -1.126 10.747 0.419) 10.814 10.216 ( 0.556 12.240 -1.951) 12.407 11.208 ( 5.708 5.283 15.601) 17.432 11.489 ( 2.512 2.125 -12.281) 12.714 13.720 ( -11.938 -11.255 4.527) 17.020 13.804 ( -5.605 -14.803 -3.929) 16.309 14.452 ( -0.258 3.574 0.891) 3.693 14.478 ( -0.460 3.936 -1.864) 4.379 15.203 ( 3.346 2.528 4.086) 5.855 15.249 ( 4.327 3.049 -0.446) 5.312 ======================= Grid point 651 (83/96) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.617 ( 18.657 11.360 9.974) 24.013 3.795 ( 15.551 3.802 -6.273) 17.194 4.269 ( -2.817 22.658 8.454) 24.347 4.403 ( 0.955 18.230 -4.362) 18.769 5.412 ( -3.612 1.258 22.556) 22.878 5.610 ( 24.613 14.307 0.285) 28.471 5.954 ( 28.530 2.518 5.468) 29.158 6.241 ( 6.977 -8.713 -18.368) 21.493 7.209 ( -14.048 9.862 7.188) 18.608 7.369 ( -14.777 3.538 -9.298) 17.814 8.293 ( -6.157 -7.615 0.190) 9.795 8.384 ( -5.270 -6.632 -8.926) 12.305 9.420 ( 9.298 -13.683 3.078) 16.827 9.518 ( 10.500 -16.510 -6.178) 20.518 10.259 ( -5.130 13.520 2.533) 14.681 10.330 ( -3.609 15.783 -4.771) 16.879 11.312 ( 2.878 1.164 12.008) 12.403 11.495 ( -1.502 -2.239 -5.971) 6.552 13.415 ( -10.708 -10.413 8.681) 17.276 13.586 ( -3.541 -13.702 -8.730) 16.628 14.469 ( -2.073 3.683 0.680) 4.281 14.491 ( -3.697 5.879 -1.689) 7.147 15.269 ( 3.077 0.038 5.917) 6.669 15.353 ( 5.349 1.177 -2.539) 6.037 ======================= Grid point 652 (84/96) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.803 ( 2.007 -10.008 12.647) 16.252 4.017 ( 10.416 -9.077 -9.403) 16.712 4.496 ( 2.764 28.052 4.859) 28.603 4.604 ( 0.971 24.326 -5.666) 24.996 5.314 ( -0.228 -0.800 38.334) 38.343 5.902 ( 1.285 -0.112 -21.283) 21.322 6.523 ( 25.792 3.202 2.311) 26.092 6.579 ( 26.958 0.387 -3.302) 27.162 7.094 ( -10.484 16.025 2.950) 19.375 7.175 ( -12.487 11.229 -5.257) 17.597 8.108 ( -6.310 -7.680 1.114) 10.002 8.217 ( -5.795 -7.211 -10.454) 13.959 9.459 ( 11.895 -16.201 3.096) 20.336 9.551 ( 13.037 -18.108 -5.786) 23.051 10.287 ( -7.276 14.137 4.652) 16.566 10.401 ( -6.555 16.191 -6.850) 18.763 11.331 ( -0.779 -1.299 6.986) 7.148 11.419 ( -2.851 -3.475 -1.949) 4.899 13.167 ( -7.337 -8.322 12.956) 17.057 13.415 ( -1.615 -12.139 -12.334) 17.381 14.453 ( -3.588 3.045 0.635) 4.749 14.471 ( -5.967 7.112 -1.435) 9.394 15.310 ( 2.678 -1.689 8.881) 9.429 15.449 ( 5.281 -0.321 -5.397) 7.558 ======================= Grid point 653 (85/96) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.664 ( -1.320 -14.358 15.764) 21.363 3.934 ( -1.472 -14.813 -12.035) 19.142 4.864 ( 6.084 25.847 4.385) 26.913 4.915 ( 5.890 23.185 -1.372) 23.961 5.386 ( 6.208 1.648 32.269) 32.902 5.869 ( -0.331 -5.021 -15.814) 16.595 6.655 ( -9.466 3.915 0.644) 10.264 6.674 ( -9.595 -0.621 -1.268) 9.698 7.331 ( 15.289 11.853 -0.737) 19.360 7.373 ( 15.484 10.452 -5.033) 19.347 7.944 ( -4.559 -5.813 2.047) 7.665 8.061 ( -4.507 -5.583 -10.941) 13.084 9.498 ( 11.870 -17.215 3.867) 21.265 9.599 ( 13.846 -19.007 -6.211) 24.322 10.294 ( -7.855 13.641 5.882) 16.805 10.430 ( -7.764 14.923 -7.937) 18.600 11.263 ( -3.222 -3.185 6.876) 8.234 11.366 ( -0.967 -1.365 -3.874) 4.220 13.005 ( -3.751 -5.483 15.582) 16.939 13.293 ( 0.190 -10.022 -13.992) 17.212 14.417 ( -3.955 3.215 0.713) 5.146 14.435 ( -6.452 7.359 -1.280) 9.870 15.328 ( 2.144 -2.780 11.888) 12.396 15.520 ( 4.135 -1.587 -7.958) 9.108 ======================= Grid point 654 (86/96) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.534 ( 3.579 -13.995 16.578) 21.989 3.795 ( 0.861 -9.709 -10.084) 14.025 5.121 ( -2.131 17.874 6.227) 19.047 5.196 ( 1.451 16.003 -2.068) 16.201 5.497 ( 4.249 0.136 23.767) 24.145 5.818 ( 1.281 -5.795 -7.838) 9.831 6.478 ( -10.397 4.470 3.225) 11.768 6.542 ( -11.167 10.981 -3.598) 16.069 7.604 ( 6.864 2.210 -4.327) 8.409 7.625 ( 5.764 0.541 -7.363) 9.366 7.868 ( 1.026 -2.979 3.582) 4.771 7.977 ( -0.248 -2.933 -9.487) 9.933 9.522 ( 11.077 -17.840 4.898) 21.563 9.638 ( 12.894 -19.907 -6.905) 24.703 10.292 ( -7.626 12.941 6.294) 16.287 10.436 ( -7.791 13.613 -8.375) 17.781 11.198 ( -0.868 -2.127 8.603) 8.905 11.346 ( -0.502 -0.182 -6.724) 6.745 12.929 ( -0.555 -2.806 16.435) 16.682 13.228 ( 2.446 -7.706 -14.380) 16.497 14.390 ( -3.003 3.713 0.636) 4.818 14.405 ( -5.613 7.977 -1.070) 9.812 15.332 ( 1.902 -3.227 13.798) 14.298 15.557 ( 2.589 -2.642 -9.459) 10.157 ======================= Grid point 664 (87/96) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.517 ( 10.281 17.808 8.419) 22.220 3.673 ( 5.922 10.256 -5.870) 13.218 4.448 ( 12.534 21.710 7.288) 26.106 4.517 ( 7.876 13.642 -0.911) 15.779 5.408 ( 16.682 28.895 8.142) 34.344 5.523 ( 11.690 20.248 -4.129) 23.742 5.617 ( -7.493 -12.977 27.775) 31.559 6.144 ( -4.458 -7.721 -22.661) 24.352 7.411 ( 1.858 3.218 5.033) 6.256 7.543 ( -0.875 -1.516 -8.826) 8.998 8.304 ( -5.464 -9.464 0.910) 10.966 8.389 ( -4.572 -7.919 -7.337) 11.724 9.254 ( -4.599 -7.965 0.589) 9.216 9.316 ( -4.336 -7.510 -4.714) 9.870 10.381 ( 4.465 7.733 2.240) 9.206 10.450 ( 6.012 10.413 -4.814) 12.952 11.288 ( 1.629 2.821 13.265) 13.660 11.493 ( -1.028 -1.781 -7.028) 7.322 13.491 ( -8.265 -14.315 0.861) 16.552 13.502 ( -7.127 -12.344 -0.415) 14.259 14.512 ( 1.400 2.426 2.155) 3.534 14.569 ( 2.532 4.385 -3.994) 6.449 15.237 ( 0.605 1.048 5.110) 5.251 15.303 ( 1.528 2.647 -1.536) 3.421 ======================= Grid point 665 (88/96) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( -0.963 -2.730 4.289) 5.175 3.797 ( 7.322 -3.244 -3.955) 8.931 4.738 ( 2.263 22.444 6.185) 23.391 4.816 ( 5.164 23.518 0.208) 24.079 5.356 ( -6.303 -2.688 32.481) 33.196 5.889 ( 2.790 4.389 -18.396) 19.116 6.129 ( 27.983 18.717 0.739) 33.674 6.172 ( 20.724 7.286 -3.916) 22.314 7.423 ( -8.202 9.653 0.721) 12.688 7.477 ( -9.421 5.551 -4.833) 11.955 8.109 ( -4.915 -10.494 2.000) 11.759 8.210 ( -4.321 -10.878 -8.739) 14.607 9.155 ( 4.185 -12.100 1.457) 12.886 9.225 ( 4.501 -12.610 -5.009) 14.295 10.490 ( -1.415 9.385 4.729) 10.604 10.605 ( -0.367 11.097 -7.001) 13.126 11.322 ( 0.721 0.134 7.766) 7.801 11.425 ( -2.750 -4.785 -2.258) 5.963 13.210 ( -8.722 -10.012 5.423) 14.343 13.307 ( -1.935 -13.481 -4.475) 14.336 14.540 ( -1.559 3.466 3.870) 5.424 14.630 ( -2.223 7.111 -5.587) 9.312 15.249 ( 1.423 -1.962 7.341) 7.730 15.358 ( 3.646 -0.409 -3.821) 5.297 ======================= Grid point 666 (89/96) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.543 ( -4.347 -17.415 13.088) 22.214 3.789 ( 1.074 -11.778 -12.426) 17.154 5.047 ( 4.227 25.809 7.264) 27.143 5.122 ( 2.613 24.155 1.741) 24.358 5.335 ( 1.689 6.019 28.274) 28.957 5.834 ( -2.106 -5.722 -17.228) 18.275 6.638 ( 16.021 7.556 3.136) 17.989 6.716 ( 15.589 15.697 -4.662) 22.608 7.364 ( -6.378 9.619 -1.640) 11.658 7.381 ( -6.216 8.016 -2.919) 10.555 7.943 ( -3.620 -8.580 2.427) 9.623 8.053 ( -2.420 -9.108 -9.872) 13.648 9.138 ( 9.298 -15.713 1.726) 18.339 9.203 ( 9.581 -16.688 -4.606) 19.786 10.527 ( -4.960 9.726 6.173) 12.542 10.660 ( -4.465 9.176 -7.232) 12.508 11.287 ( -3.611 -3.474 4.895) 7.005 11.358 ( 0.199 -1.747 -2.605) 3.143 13.012 ( -4.691 -6.977 9.321) 12.552 13.172 ( 0.480 -11.468 -7.138) 13.516 14.530 ( -3.949 4.551 4.885) 7.757 14.636 ( -6.021 8.912 -6.109) 12.370 15.249 ( 2.311 -4.306 10.365) 11.460 15.416 ( 4.822 -2.905 -6.746) 8.786 ======================= Grid point 667 (90/96) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.312 ( 0.821 -20.418 20.114) 28.674 3.672 ( 0.357 -11.496 -16.979) 20.508 5.282 ( 3.170 7.474 18.494) 20.197 5.368 ( 0.777 19.506 2.070) 19.631 5.509 ( 0.639 19.605 8.617) 21.425 5.758 ( -0.362 -3.815 -8.020) 8.889 6.737 ( -9.732 8.964 6.901) 14.923 6.881 ( -10.523 15.753 -8.199) 20.642 7.484 ( 9.140 3.491 -4.015) 10.576 7.493 ( 9.381 2.757 -4.094) 10.600 7.823 ( -1.253 -6.430 3.690) 7.519 7.948 ( -1.134 -5.745 -10.572) 12.085 9.147 ( 10.931 -18.062 2.296) 21.237 9.214 ( 12.451 -19.759 -4.472) 23.779 10.521 ( -6.103 8.889 6.176) 12.426 10.652 ( -5.151 6.928 -7.016) 11.125 11.195 ( -2.164 -3.438 8.544) 9.461 11.357 ( -0.338 0.972 -8.338) 8.401 12.909 ( -1.321 -3.915 11.247) 11.981 13.096 ( 2.400 -9.124 -8.070) 12.415 14.505 ( -4.567 5.609 5.183) 8.899 14.614 ( -7.191 10.133 -6.079) 13.833 15.244 ( 2.902 -5.586 13.049) 14.488 15.459 ( 4.434 -4.545 -9.107) 11.102 ======================= Grid point 668 (91/96) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( 9.845 -17.052 22.867) 30.176 3.614 ( 4.779 -8.278 -18.516) 20.837 5.347 ( -0.202 0.350 17.525) 17.530 5.469 ( -4.439 7.689 0.975) 8.932 5.620 ( -9.537 16.518 6.087) 20.021 5.754 ( -1.658 2.872 -3.418) 4.763 6.671 ( -8.338 14.442 8.964) 18.933 6.847 ( -10.772 18.657 -9.543) 23.563 7.589 ( 2.149 -3.723 -5.990) 7.373 7.601 ( 1.433 -2.483 -5.053) 5.809 7.786 ( 2.974 -5.151 4.575) 7.504 7.910 ( 2.103 -3.642 -10.118) 10.958 9.151 ( 11.092 -19.211 2.908) 22.373 9.226 ( 12.402 -21.481 -4.669) 25.240 10.510 ( -5.053 8.751 5.973) 11.739 10.640 ( -3.866 6.696 -7.145) 10.528 11.159 ( 0.905 -1.568 10.314) 10.472 11.360 ( -1.006 1.742 -10.479) 10.671 12.880 ( 1.113 -1.929 11.688) 11.898 13.072 ( 4.270 -7.396 -8.195) 11.836 14.493 ( -3.754 6.502 5.203) 9.135 14.601 ( -6.409 11.101 -6.009) 14.157 15.241 ( 3.359 -5.818 14.134) 15.650 15.475 ( 3.224 -5.585 -10.001) 11.900 ======================= Grid point 680 (92/96) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.493 ( -9.782 -16.944 11.361) 22.625 3.716 ( -3.358 -5.817 -11.725) 13.512 5.159 ( 11.900 20.611 7.403) 24.924 5.182 ( 4.829 8.365 22.698) 24.667 5.419 ( 7.498 12.987 5.573) 15.999 5.826 ( -3.369 -5.835 -17.531) 18.781 6.485 ( 12.472 21.602 7.527) 26.054 6.624 ( 15.343 26.575 -6.753) 31.421 7.520 ( -0.377 -0.654 -2.782) 2.883 7.531 ( -0.522 -0.904 -3.219) 3.384 7.930 ( -3.815 -6.608 1.095) 7.709 7.988 ( -5.924 -10.261 -6.302) 13.420 8.961 ( -4.418 -7.652 1.204) 8.918 9.026 ( -4.555 -7.889 -4.867) 10.328 10.623 ( 2.476 4.288 5.984) 7.767 10.744 ( 1.709 2.960 -6.030) 6.931 11.314 ( -3.466 -6.004 2.066) 7.234 11.333 ( 0.679 1.176 -0.646) 1.503 13.029 ( -4.739 -8.208 4.335) 10.422 13.094 ( -4.484 -7.767 -2.311) 9.261 14.596 ( 1.225 2.122 7.179) 7.586 14.747 ( 2.584 4.475 -8.458) 9.911 15.200 ( -1.592 -2.758 9.332) 9.860 15.346 ( -0.308 -0.533 -5.686) 5.719 ======================= Grid point 681 (93/96) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( -6.622 -20.527 22.826) 31.404 3.583 ( -2.462 -9.239 -21.865) 23.864 5.249 ( 2.214 0.544 27.804) 27.897 5.487 ( 3.207 11.066 2.388) 11.767 5.735 ( 3.428 22.560 -4.976) 23.355 5.763 ( 1.507 5.695 -5.977) 8.392 6.883 ( 8.072 16.681 11.031) 21.566 7.082 ( 8.778 19.796 -9.521) 23.656 7.440 ( -3.599 -0.498 -2.522) 4.423 7.474 ( -3.651 0.574 -5.691) 6.785 7.792 ( -4.115 -6.818 2.360) 8.306 7.884 ( 1.638 -6.976 -7.638) 10.473 8.848 ( 3.261 -13.934 1.168) 14.358 8.902 ( 2.355 -14.070 -4.074) 14.836 10.661 ( -2.559 3.879 4.631) 6.560 10.743 ( -2.096 -0.380 -3.612) 4.193 11.203 ( -2.921 -4.201 7.718) 9.261 11.371 ( 1.016 2.682 -9.721) 10.135 12.906 ( -2.673 -3.760 5.992) 7.562 12.990 ( 0.177 -6.799 -2.820) 7.362 14.623 ( -1.923 4.804 9.089) 10.459 14.803 ( -2.894 7.771 -9.417) 12.548 15.149 ( 0.647 -5.659 11.766) 13.072 15.343 ( 2.645 -4.282 -8.205) 9.625 ======================= Grid point 682 (94/96) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 2.865 -17.905 30.508) 35.490 3.482 ( 1.103 -7.694 -27.860) 28.924 5.296 ( 3.026 -0.978 20.262) 20.510 5.482 ( -0.489 -5.152 1.033) 5.277 5.927 ( -1.309 17.622 1.296) 17.718 5.959 ( -5.048 20.571 -2.287) 21.305 6.998 ( -10.203 16.437 11.889) 22.708 7.216 ( -10.214 16.190 -12.077) 22.634 7.481 ( 6.689 -1.960 -3.116) 7.635 7.523 ( 5.505 0.118 -5.390) 7.706 7.692 ( 0.522 -6.544 6.119) 8.974 7.852 ( 0.485 -2.937 -11.346) 11.730 8.793 ( 8.644 -17.777 0.883) 19.787 8.829 ( 8.621 -19.249 -2.708) 21.264 10.634 ( -3.242 2.698 3.203) 5.296 10.706 ( -1.060 -0.517 -4.168) 4.331 11.144 ( -0.797 -1.433 12.629) 12.735 11.406 ( -0.789 3.369 -14.250) 14.664 12.857 ( -0.366 -1.437 6.900) 7.058 12.953 ( 2.171 -5.410 -3.109) 6.607 14.630 ( -3.915 6.990 9.609) 12.511 14.814 ( -5.608 9.879 -9.250) 14.649 15.117 ( 3.093 -7.116 13.647) 15.699 15.348 ( 4.066 -6.599 -10.166) 12.784 ======================= Grid point 695 (95/96) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( -7.843 -13.585 33.956) 37.405 3.434 ( -3.219 -5.575 -31.808) 32.453 5.262 ( 0.770 1.334 20.707) 20.764 5.457 ( -3.523 -6.102 0.797) 7.091 6.036 ( 8.849 15.328 3.324) 18.008 6.117 ( 7.879 13.646 -5.334) 16.636 7.220 ( 8.049 13.941 14.030) 21.353 7.378 ( 0.805 1.394 -4.699) 4.967 7.429 ( 4.312 7.468 -6.966) 11.085 7.442 ( -0.976 -1.690 -9.236) 9.440 7.656 ( -3.445 -5.967 5.934) 9.093 7.837 ( 1.522 2.636 -10.942) 11.358 8.595 ( -6.405 -11.094 1.570) 12.906 8.647 ( -6.775 -11.735 -3.614) 14.024 10.686 ( -0.556 -0.963 -0.049) 1.113 10.694 ( -1.675 -2.900 -1.111) 3.529 11.147 ( -0.837 -1.449 13.616) 13.719 11.432 ( 1.583 2.742 -15.593) 15.911 12.859 ( -0.709 -1.229 4.139) 4.375 12.902 ( -1.461 -2.531 -0.359) 2.944 14.716 ( 2.573 4.457 11.773) 12.849 14.928 ( 2.401 4.159 -8.463) 9.730 15.044 ( -2.330 -4.036 10.632) 11.608 15.257 ( -2.356 -4.081 -9.760) 10.838 ======================= Grid point 696 (96/96) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 4.166 -7.216 38.877) 39.760 3.377 ( 1.614 -2.796 -35.782) 35.927 5.293 ( -0.520 0.902 14.546) 14.583 5.372 ( 2.553 -4.423 6.433) 8.213 6.214 ( -5.211 9.026 1.446) 10.522 6.246 ( -4.434 7.679 -1.821) 9.052 7.298 ( -6.456 11.182 5.698) 14.113 7.404 ( -1.162 2.012 -11.899) 12.124 7.430 ( 1.918 -3.322 -0.789) 3.916 7.517 ( 0.291 -0.504 -4.676) 4.712 7.616 ( -0.035 0.061 13.475) 13.475 7.905 ( -4.382 7.591 -15.064) 17.429 8.482 ( 7.017 -12.153 -0.251) 14.036 8.490 ( 7.166 -12.412 -0.915) 14.361 10.654 ( -0.221 0.382 -0.388) 0.588 10.675 ( 0.989 -1.713 -2.534) 3.215 11.135 ( -0.061 0.106 16.194) 16.195 11.461 ( -0.973 1.685 -17.342) 17.451 12.848 ( -0.219 0.379 3.595) 3.622 12.879 ( 1.325 -2.296 0.369) 2.676 14.773 ( -4.056 7.025 12.404) 14.821 14.938 ( 2.002 -3.467 7.259) 8.290 15.031 ( -2.663 4.613 -4.332) 6.866 15.208 ( 4.163 -7.210 -10.750) 13.597 =================== 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 3/32928 10.0 1341.731 1341.731 1713.840 -0.000 -0.000 0.000 3/32928 20.0 480.225 480.225 511.620 -0.000 -0.000 0.000 3/32928 30.0 146.617 146.617 182.080 -0.000 0.000 0.000 3/32928 40.0 65.018 65.018 86.187 -0.000 0.000 0.000 3/32928 50.0 37.176 37.176 49.911 -0.000 0.000 0.000 3/32928 60.0 24.852 24.852 33.085 -0.000 0.000 0.000 3/32928 70.0 18.328 18.328 23.933 -0.000 0.000 0.000 3/32928 80.0 14.419 14.419 18.374 -0.000 0.000 0.000 3/32928 90.0 11.860 11.860 14.729 -0.000 0.000 0.000 3/32928 100.0 10.071 10.071 12.200 -0.000 0.000 0.000 3/32928 110.0 8.757 8.757 10.367 -0.000 0.000 0.000 3/32928 120.0 7.754 7.754 8.991 -0.000 0.000 0.000 3/32928 130.0 6.964 6.964 7.928 -0.000 0.000 0.000 3/32928 140.0 6.327 6.327 7.086 -0.000 0.000 0.000 3/32928 150.0 5.801 5.801 6.406 -0.000 0.000 0.000 3/32928 160.0 5.361 5.361 5.846 -0.000 0.000 0.000 3/32928 170.0 4.986 4.986 5.377 -0.000 0.000 0.000 3/32928 180.0 4.663 4.663 4.980 -0.000 0.000 0.000 3/32928 190.0 4.381 4.381 4.640 -0.000 0.000 0.000 3/32928 200.0 4.134 4.134 4.345 -0.000 0.000 0.000 3/32928 210.0 3.914 3.914 4.086 -0.000 0.000 0.000 3/32928 220.0 3.718 3.718 3.858 -0.000 0.000 0.000 3/32928 230.0 3.541 3.541 3.656 -0.000 0.000 0.000 3/32928 240.0 3.382 3.382 3.474 -0.000 0.000 0.000 3/32928 250.0 3.236 3.236 3.311 -0.000 0.000 0.000 3/32928 260.0 3.103 3.103 3.163 -0.000 0.000 0.000 3/32928 270.0 2.982 2.982 3.028 -0.000 0.000 0.000 3/32928 280.0 2.869 2.869 2.905 -0.000 0.000 0.000 3/32928 290.0 2.765 2.765 2.791 -0.000 0.000 0.000 3/32928 300.0 2.669 2.669 2.687 -0.000 0.000 0.000 3/32928 310.0 2.579 2.579 2.591 -0.000 0.000 0.000 3/32928 320.0 2.496 2.496 2.501 -0.000 0.000 0.000 3/32928 330.0 2.418 2.418 2.418 -0.000 0.000 0.000 3/32928 340.0 2.344 2.344 2.340 -0.000 0.000 0.000 3/32928 350.0 2.275 2.275 2.268 -0.000 0.000 0.000 3/32928 360.0 2.211 2.211 2.200 -0.000 0.000 0.000 3/32928 370.0 2.149 2.149 2.136 -0.000 0.000 0.000 3/32928 380.0 2.092 2.092 2.076 -0.000 0.000 0.000 3/32928 390.0 2.037 2.037 2.019 -0.000 0.000 0.000 3/32928 400.0 1.985 1.985 1.965 -0.000 0.000 0.000 3/32928 410.0 1.936 1.936 1.914 -0.000 0.000 0.000 3/32928 420.0 1.889 1.889 1.866 -0.000 0.000 0.000 3/32928 430.0 1.844 1.844 1.820 -0.000 0.000 0.000 3/32928 440.0 1.802 1.802 1.777 -0.000 0.000 0.000 3/32928 450.0 1.761 1.761 1.736 -0.000 0.000 0.000 3/32928 460.0 1.723 1.723 1.696 -0.000 0.000 0.000 3/32928 470.0 1.686 1.686 1.658 -0.000 0.000 0.000 3/32928 480.0 1.650 1.650 1.622 -0.000 0.000 0.000 3/32928 490.0 1.616 1.616 1.588 -0.000 0.000 0.000 3/32928 500.0 1.584 1.584 1.555 -0.000 0.000 0.000 3/32928 510.0 1.552 1.552 1.523 -0.000 0.000 0.000 3/32928 520.0 1.522 1.522 1.493 -0.000 0.000 0.000 3/32928 530.0 1.493 1.493 1.464 -0.000 0.000 0.000 3/32928 540.0 1.466 1.466 1.436 -0.000 0.000 0.000 3/32928 550.0 1.439 1.439 1.409 -0.000 0.000 0.000 3/32928 560.0 1.413 1.413 1.383 -0.000 0.000 0.000 3/32928 570.0 1.388 1.388 1.358 -0.000 0.000 0.000 3/32928 580.0 1.364 1.364 1.334 -0.000 0.000 0.000 3/32928 590.0 1.341 1.341 1.311 -0.000 0.000 0.000 3/32928 600.0 1.318 1.318 1.289 -0.000 0.000 0.000 3/32928 610.0 1.297 1.297 1.267 -0.000 0.000 0.000 3/32928 620.0 1.276 1.276 1.246 -0.000 0.000 0.000 3/32928 630.0 1.255 1.255 1.226 -0.000 0.000 0.000 3/32928 640.0 1.236 1.236 1.206 -0.000 0.000 0.000 3/32928 650.0 1.217 1.217 1.188 -0.000 0.000 0.000 3/32928 660.0 1.198 1.198 1.169 -0.000 0.000 0.000 3/32928 670.0 1.180 1.180 1.151 -0.000 0.000 0.000 3/32928 680.0 1.163 1.163 1.134 -0.000 0.000 0.000 3/32928 690.0 1.146 1.146 1.117 -0.000 0.000 0.000 3/32928 700.0 1.130 1.130 1.101 -0.000 0.000 0.000 3/32928 710.0 1.114 1.114 1.085 -0.000 0.000 0.000 3/32928 720.0 1.098 1.098 1.070 -0.000 0.000 0.000 3/32928 730.0 1.083 1.083 1.055 -0.000 0.000 0.000 3/32928 740.0 1.069 1.069 1.041 -0.000 0.000 0.000 3/32928 750.0 1.054 1.054 1.027 -0.000 0.000 0.000 3/32928 760.0 1.040 1.040 1.013 -0.000 0.000 0.000 3/32928 770.0 1.027 1.027 1.000 -0.000 0.000 0.000 3/32928 780.0 1.014 1.014 0.987 -0.000 0.000 0.000 3/32928 790.0 1.001 1.001 0.974 -0.000 0.000 0.000 3/32928 800.0 0.988 0.988 0.962 -0.000 0.000 0.000 3/32928 810.0 0.976 0.976 0.950 -0.000 0.000 0.000 3/32928 820.0 0.964 0.964 0.938 -0.000 0.000 0.000 3/32928 830.0 0.953 0.953 0.927 -0.000 0.000 0.000 3/32928 840.0 0.941 0.941 0.916 -0.000 0.000 0.000 3/32928 850.0 0.930 0.930 0.905 -0.000 0.000 0.000 3/32928 860.0 0.919 0.919 0.894 -0.000 0.000 0.000 3/32928 870.0 0.909 0.909 0.884 -0.000 0.000 0.000 3/32928 880.0 0.899 0.899 0.874 -0.000 0.000 0.000 3/32928 890.0 0.888 0.888 0.864 -0.000 0.000 0.000 3/32928 900.0 0.879 0.879 0.854 -0.000 0.000 0.000 3/32928 910.0 0.869 0.869 0.844 -0.000 0.000 0.000 3/32928 920.0 0.860 0.860 0.835 -0.000 0.000 0.000 3/32928 930.0 0.850 0.850 0.826 -0.000 0.000 0.000 3/32928 940.0 0.841 0.841 0.817 -0.000 0.000 0.000 3/32928 950.0 0.832 0.832 0.809 -0.000 0.000 0.000 3/32928 960.0 0.824 0.824 0.800 -0.000 0.000 0.000 3/32928 970.0 0.815 0.815 0.792 -0.000 0.000 0.000 3/32928 980.0 0.807 0.807 0.784 -0.000 0.000 0.000 3/32928 990.0 0.799 0.799 0.776 -0.000 0.000 0.000 3/32928 1000.0 0.791 0.791 0.768 -0.000 0.000 0.000 3/32928 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:38:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|