----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:48:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.286042120000000 2.286042120000000 5.124339340000000 b 2.286042120000000 -2.286042120000000 5.124339340000000 c 2.286042120000000 2.286042120000000 -5.124339340000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *3 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 4 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 *5 O 0.72140148612133 0.72140148612133 0.00000000000000 15.999 6 O 0.02859851387867 0.52859851387867 0.50000000000000 15.999 7 O 0.47140148612133 0.97140148612133 0.50000000000000 15.999 8 O 0.27859851387867 0.27859851387867 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.572084240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.572084240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.248678679999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 3 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 *5 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 3 6 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 4 7 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 3 8 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 4 *9 O 0.50000000000000 0.50000000000000 0.22140148612133 15.999 > 5 10 O 0.50000000000000 0.00000000000000 0.02859851387867 15.999 > 6 11 O 0.50000000000000 0.00000000000000 0.47140148612133 15.999 > 7 12 O 0.00000000000000 0.00000000000000 0.27859851387867 15.999 > 8 13 O 0.00000000000000 0.00000000000000 0.72140148612133 15.999 > 5 14 O 0.00000000000000 0.50000000000000 0.52859851387867 15.999 > 6 15 O 0.00000000000000 0.50000000000000 0.97140148612133 15.999 > 7 16 O 0.50000000000000 0.50000000000000 0.77859851387867 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.716252720000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.716252720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.248678679999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 11 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 2 12 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 2 13 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 2 14 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 2 15 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 2 16 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 2 17 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 2 18 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 2 19 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 1 20 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 21 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 1 23 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 1 24 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 1 25 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 1 27 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 1 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 2 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 2 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 2 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 2 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 2 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 2 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 2 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 2 *37 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 3 38 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 3 39 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 3 40 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 3 41 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 3 42 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 3 43 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 3 44 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 3 45 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 3 46 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 4 47 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 4 48 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 4 49 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 4 50 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 4 51 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 4 52 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 4 53 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 4 54 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 4 55 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 3 56 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 3 57 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 3 58 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 3 59 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 3 60 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 3 61 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 3 62 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 3 63 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 3 64 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 4 65 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 4 66 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 4 67 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 4 68 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 4 69 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 4 70 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 4 71 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 4 72 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 4 *73 O 0.16666666666667 0.16666666666667 0.22140148612133 15.999 > 5 74 O 0.50000000000000 0.16666666666667 0.22140148612133 15.999 > 5 75 O 0.83333333333333 0.16666666666667 0.22140148612133 15.999 > 5 76 O 0.16666666666667 0.50000000000000 0.22140148612133 15.999 > 5 77 O 0.50000000000000 0.50000000000000 0.22140148612133 15.999 > 5 78 O 0.83333333333333 0.50000000000000 0.22140148612133 15.999 > 5 79 O 0.16666666666667 0.83333333333333 0.22140148612133 15.999 > 5 80 O 0.50000000000000 0.83333333333333 0.22140148612133 15.999 > 5 81 O 0.83333333333333 0.83333333333333 0.22140148612133 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.02859851387867 15.999 > 6 83 O 0.50000000000000 0.00000000000000 0.02859851387867 15.999 > 6 84 O 0.83333333333333 0.00000000000000 0.02859851387867 15.999 > 6 85 O 0.16666666666667 0.33333333333333 0.02859851387867 15.999 > 6 86 O 0.50000000000000 0.33333333333333 0.02859851387867 15.999 > 6 87 O 0.83333333333333 0.33333333333333 0.02859851387867 15.999 > 6 88 O 0.16666666666667 0.66666666666667 0.02859851387867 15.999 > 6 89 O 0.50000000000000 0.66666666666667 0.02859851387867 15.999 > 6 90 O 0.83333333333333 0.66666666666667 0.02859851387867 15.999 > 6 91 O 0.16666666666667 0.00000000000000 0.47140148612133 15.999 > 7 92 O 0.50000000000000 0.00000000000000 0.47140148612133 15.999 > 7 93 O 0.83333333333333 0.00000000000000 0.47140148612133 15.999 > 7 94 O 0.16666666666667 0.33333333333333 0.47140148612133 15.999 > 7 95 O 0.50000000000000 0.33333333333333 0.47140148612133 15.999 > 7 96 O 0.83333333333333 0.33333333333333 0.47140148612133 15.999 > 7 97 O 0.16666666666667 0.66666666666667 0.47140148612133 15.999 > 7 98 O 0.50000000000000 0.66666666666667 0.47140148612133 15.999 > 7 99 O 0.83333333333333 0.66666666666667 0.47140148612133 15.999 > 7 100 O 0.00000000000000 0.00000000000000 0.27859851387867 15.999 > 8 101 O 0.33333333333333 0.00000000000000 0.27859851387867 15.999 > 8 102 O 0.66666666666667 0.00000000000000 0.27859851387867 15.999 > 8 103 O 0.00000000000000 0.33333333333333 0.27859851387867 15.999 > 8 104 O 0.33333333333333 0.33333333333333 0.27859851387867 15.999 > 8 105 O 0.66666666666667 0.33333333333333 0.27859851387867 15.999 > 8 106 O 0.00000000000000 0.66666666666667 0.27859851387867 15.999 > 8 107 O 0.33333333333333 0.66666666666667 0.27859851387867 15.999 > 8 108 O 0.66666666666667 0.66666666666667 0.27859851387867 15.999 > 8 109 O 0.00000000000000 0.00000000000000 0.72140148612133 15.999 > 5 110 O 0.33333333333333 0.00000000000000 0.72140148612133 15.999 > 5 111 O 0.66666666666667 0.00000000000000 0.72140148612133 15.999 > 5 112 O 0.00000000000000 0.33333333333333 0.72140148612133 15.999 > 5 113 O 0.33333333333333 0.33333333333333 0.72140148612133 15.999 > 5 114 O 0.66666666666667 0.33333333333333 0.72140148612133 15.999 > 5 115 O 0.00000000000000 0.66666666666667 0.72140148612133 15.999 > 5 116 O 0.33333333333333 0.66666666666667 0.72140148612133 15.999 > 5 117 O 0.66666666666667 0.66666666666667 0.72140148612133 15.999 > 5 118 O 0.00000000000000 0.16666666666667 0.52859851387867 15.999 > 6 119 O 0.33333333333333 0.16666666666667 0.52859851387867 15.999 > 6 120 O 0.66666666666667 0.16666666666667 0.52859851387867 15.999 > 6 121 O 0.00000000000000 0.50000000000000 0.52859851387867 15.999 > 6 122 O 0.33333333333333 0.50000000000000 0.52859851387867 15.999 > 6 123 O 0.66666666666667 0.50000000000000 0.52859851387867 15.999 > 6 124 O 0.00000000000000 0.83333333333333 0.52859851387867 15.999 > 6 125 O 0.33333333333333 0.83333333333333 0.52859851387867 15.999 > 6 126 O 0.66666666666667 0.83333333333333 0.52859851387867 15.999 > 6 127 O 0.00000000000000 0.16666666666667 0.97140148612133 15.999 > 7 128 O 0.33333333333333 0.16666666666667 0.97140148612133 15.999 > 7 129 O 0.66666666666667 0.16666666666667 0.97140148612133 15.999 > 7 130 O 0.00000000000000 0.50000000000000 0.97140148612133 15.999 > 7 131 O 0.33333333333333 0.50000000000000 0.97140148612133 15.999 > 7 132 O 0.66666666666667 0.50000000000000 0.97140148612133 15.999 > 7 133 O 0.00000000000000 0.83333333333333 0.97140148612133 15.999 > 7 134 O 0.33333333333333 0.83333333333333 0.97140148612133 15.999 > 7 135 O 0.66666666666667 0.83333333333333 0.97140148612133 15.999 > 7 136 O 0.16666666666667 0.16666666666667 0.77859851387867 15.999 > 8 137 O 0.50000000000000 0.16666666666667 0.77859851387867 15.999 > 8 138 O 0.83333333333333 0.16666666666667 0.77859851387867 15.999 > 8 139 O 0.16666666666667 0.50000000000000 0.77859851387867 15.999 > 8 140 O 0.50000000000000 0.50000000000000 0.77859851387867 15.999 > 8 141 O 0.83333333333333 0.50000000000000 0.77859851387867 15.999 > 8 142 O 0.16666666666667 0.83333333333333 0.77859851387867 15.999 > 8 143 O 0.50000000000000 0.83333333333333 0.77859851387867 15.999 > 8 144 O 0.83333333333333 0.83333333333333 0.77859851387867 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7928115 0.0000000 0.0000000 0.0000000 3.7928115 0.0000000 0.0000000 0.0000000 3.8570436 -------------------------- Born effective charges -------------------------- 1 Na 0.9886288 0.0000000 0.0000000 0.0000000 0.9886288 0.0000000 0.0000000 0.0000000 1.0806693 2 Na 0.9886288 0.0000000 0.0000000 0.0000000 0.9886288 0.0000000 0.0000000 0.0000000 1.0806693 3 Dy 3.7866513 0.0000000 0.0000000 0.0000000 3.7866513 0.0000000 0.0000000 0.0000000 3.6931152 4 Dy 3.7866513 0.0000000 0.0000000 0.0000000 3.7866513 0.0000000 0.0000000 0.0000000 3.6931152 5 O -1.4023104 0.0000000 0.0000000 0.0000000 -3.3729697 0.0000000 0.0000000 0.0000000 -2.3868923 6 O -1.4023104 0.0000000 0.0000000 0.0000000 -3.3729697 0.0000000 0.0000000 0.0000000 -2.3868923 7 O -3.3729697 0.0000000 0.0000000 0.0000000 -1.4023104 0.0000000 0.0000000 0.0000000 -2.3868923 8 O -3.3729697 0.0000000 0.0000000 0.0000000 -1.4023104 0.0000000 0.0000000 0.0000000 -2.3868923 ---------------------------------------------------------------------------- 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: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.339 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.350 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:48:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:48:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.286042120000000 2.286042120000000 5.124339340000000 b 2.286042120000000 -2.286042120000000 5.124339340000000 c 2.286042120000000 2.286042120000000 -5.124339340000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 4 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 5 O 0.72140148612133 0.72140148612133 0.00000000000000 15.999 6 O 0.02859851387867 0.52859851387867 0.50000000000000 15.999 7 O 0.47140148612133 0.97140148612133 0.50000000000000 15.999 8 O 0.27859851387867 0.27859851387867 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.716252720000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.716252720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.248678679999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 10 11 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 10 12 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 10 13 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 10 14 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 10 15 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 10 16 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 10 17 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 10 18 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 10 19 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 1 20 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 21 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 1 23 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 1 24 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 1 25 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 1 27 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 1 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 10 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 10 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 10 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 10 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 10 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 10 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 10 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 10 37 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 37 38 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 37 39 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 37 40 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 37 41 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 37 42 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 37 43 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 37 44 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 37 45 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 37 46 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 46 47 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 46 48 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 46 49 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 46 50 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 46 51 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 46 52 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 46 53 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 46 54 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 46 55 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 37 56 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 37 57 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 37 58 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 37 59 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 37 60 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 37 61 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 37 62 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 37 63 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 37 64 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 46 65 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 46 66 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 46 67 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 46 68 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 46 69 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 46 70 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 46 71 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 46 72 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 46 73 O 0.16666666666667 0.16666666666667 0.22140148612133 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.22140148612133 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.22140148612133 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.22140148612133 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.22140148612133 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.22140148612133 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.22140148612133 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.22140148612133 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.22140148612133 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.02859851387867 15.999 > 82 83 O 0.50000000000000 0.00000000000000 0.02859851387867 15.999 > 82 84 O 0.83333333333333 0.00000000000000 0.02859851387867 15.999 > 82 85 O 0.16666666666667 0.33333333333333 0.02859851387867 15.999 > 82 86 O 0.50000000000000 0.33333333333333 0.02859851387867 15.999 > 82 87 O 0.83333333333333 0.33333333333333 0.02859851387867 15.999 > 82 88 O 0.16666666666667 0.66666666666667 0.02859851387867 15.999 > 82 89 O 0.50000000000000 0.66666666666667 0.02859851387867 15.999 > 82 90 O 0.83333333333333 0.66666666666667 0.02859851387867 15.999 > 82 91 O 0.16666666666667 0.00000000000000 0.47140148612133 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.47140148612133 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.47140148612133 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.47140148612133 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.47140148612133 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.47140148612133 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.47140148612133 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.47140148612133 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.47140148612133 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.27859851387867 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.27859851387867 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.27859851387867 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.27859851387867 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.27859851387867 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.27859851387867 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.27859851387867 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.27859851387867 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.27859851387867 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.72140148612133 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.72140148612133 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.72140148612133 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.72140148612133 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.72140148612133 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.72140148612133 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.72140148612133 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.72140148612133 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.72140148612133 15.999 > 73 118 O 0.00000000000000 0.16666666666667 0.52859851387867 15.999 > 82 119 O 0.33333333333333 0.16666666666667 0.52859851387867 15.999 > 82 120 O 0.66666666666667 0.16666666666667 0.52859851387867 15.999 > 82 121 O 0.00000000000000 0.50000000000000 0.52859851387867 15.999 > 82 122 O 0.33333333333333 0.50000000000000 0.52859851387867 15.999 > 82 123 O 0.66666666666667 0.50000000000000 0.52859851387867 15.999 > 82 124 O 0.00000000000000 0.83333333333333 0.52859851387867 15.999 > 82 125 O 0.33333333333333 0.83333333333333 0.52859851387867 15.999 > 82 126 O 0.66666666666667 0.83333333333333 0.52859851387867 15.999 > 82 127 O 0.00000000000000 0.16666666666667 0.97140148612133 15.999 > 91 128 O 0.33333333333333 0.16666666666667 0.97140148612133 15.999 > 91 129 O 0.66666666666667 0.16666666666667 0.97140148612133 15.999 > 91 130 O 0.00000000000000 0.50000000000000 0.97140148612133 15.999 > 91 131 O 0.33333333333333 0.50000000000000 0.97140148612133 15.999 > 91 132 O 0.66666666666667 0.50000000000000 0.97140148612133 15.999 > 91 133 O 0.00000000000000 0.83333333333333 0.97140148612133 15.999 > 91 134 O 0.33333333333333 0.83333333333333 0.97140148612133 15.999 > 91 135 O 0.66666666666667 0.83333333333333 0.97140148612133 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.77859851387867 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.77859851387867 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.77859851387867 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.77859851387867 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.77859851387867 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.77859851387867 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.77859851387867 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.77859851387867 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.77859851387867 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7928115 0.0000000 0.0000000 0.0000000 3.7928115 0.0000000 0.0000000 0.0000000 3.8570436 -------------------------- Born effective charges -------------------------- 1 Na 0.9886288 0.0000000 0.0000000 0.0000000 0.9886288 0.0000000 0.0000000 0.0000000 1.0806693 2 Na 0.9886288 0.0000000 0.0000000 0.0000000 0.9886288 0.0000000 0.0000000 0.0000000 1.0806693 3 Dy 3.7866513 0.0000000 0.0000000 0.0000000 3.7866513 0.0000000 0.0000000 0.0000000 3.6931152 4 Dy 3.7866513 0.0000000 0.0000000 0.0000000 3.7866513 0.0000000 0.0000000 0.0000000 3.6931152 5 O -1.4023104 0.0000000 0.0000000 0.0000000 -3.3729697 0.0000000 0.0000000 0.0000000 -2.3868923 6 O -1.4023104 0.0000000 0.0000000 0.0000000 -3.3729697 0.0000000 0.0000000 0.0000000 -2.3868923 7 O -3.3729697 0.0000000 0.0000000 0.0000000 -1.4023104 0.0000000 0.0000000 0.0000000 -2.3868923 8 O -3.3729697 0.0000000 0.0000000 0.0000000 -1.4023104 0.0000000 0.0000000 0.0000000 -2.3868923 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) 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 2026-01-08 23:48:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:48:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.286042120000000 2.286042120000000 5.124339340000000 b 2.286042120000000 -2.286042120000000 5.124339340000000 c 2.286042120000000 2.286042120000000 -5.124339340000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 4 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 5 O 0.72140148612133 0.72140148612133 0.00000000000000 15.999 6 O 0.02859851387867 0.52859851387867 0.50000000000000 15.999 7 O 0.47140148612133 0.97140148612133 0.50000000000000 15.999 8 O 0.27859851387867 0.27859851387867 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.716252720000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.716252720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.248678679999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 10 11 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 10 12 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 10 13 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 10 14 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 10 15 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 10 16 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 10 17 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 10 18 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 10 19 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 1 20 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 21 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 1 23 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 1 24 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 1 25 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 1 26 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 1 27 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 1 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 10 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 10 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 10 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 10 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 10 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 10 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 10 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 10 37 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 37 38 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 37 39 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 37 40 Dy 0.16666666666667 0.33333333333333 0.25000000000000 162.500 > 37 41 Dy 0.50000000000000 0.33333333333333 0.25000000000000 162.500 > 37 42 Dy 0.83333333333333 0.33333333333333 0.25000000000000 162.500 > 37 43 Dy 0.16666666666667 0.66666666666667 0.25000000000000 162.500 > 37 44 Dy 0.50000000000000 0.66666666666667 0.25000000000000 162.500 > 37 45 Dy 0.83333333333333 0.66666666666667 0.25000000000000 162.500 > 37 46 Dy 0.16666666666667 0.16666666666667 0.00000000000000 162.500 > 46 47 Dy 0.50000000000000 0.16666666666667 0.00000000000000 162.500 > 46 48 Dy 0.83333333333333 0.16666666666667 0.00000000000000 162.500 > 46 49 Dy 0.16666666666667 0.50000000000000 0.00000000000000 162.500 > 46 50 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 46 51 Dy 0.83333333333333 0.50000000000000 0.00000000000000 162.500 > 46 52 Dy 0.16666666666667 0.83333333333333 0.00000000000000 162.500 > 46 53 Dy 0.50000000000000 0.83333333333333 0.00000000000000 162.500 > 46 54 Dy 0.83333333333333 0.83333333333333 0.00000000000000 162.500 > 46 55 Dy 0.00000000000000 0.16666666666667 0.75000000000000 162.500 > 37 56 Dy 0.33333333333333 0.16666666666667 0.75000000000000 162.500 > 37 57 Dy 0.66666666666667 0.16666666666667 0.75000000000000 162.500 > 37 58 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 37 59 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 37 60 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 37 61 Dy 0.00000000000000 0.83333333333333 0.75000000000000 162.500 > 37 62 Dy 0.33333333333333 0.83333333333333 0.75000000000000 162.500 > 37 63 Dy 0.66666666666667 0.83333333333333 0.75000000000000 162.500 > 37 64 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 46 65 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 46 66 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 46 67 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 46 68 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 46 69 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 46 70 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 46 71 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 46 72 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 46 73 O 0.16666666666667 0.16666666666667 0.22140148612133 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.22140148612133 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.22140148612133 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.22140148612133 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.22140148612133 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.22140148612133 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.22140148612133 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.22140148612133 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.22140148612133 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.02859851387867 15.999 > 82 83 O 0.50000000000000 0.00000000000000 0.02859851387867 15.999 > 82 84 O 0.83333333333333 0.00000000000000 0.02859851387867 15.999 > 82 85 O 0.16666666666667 0.33333333333333 0.02859851387867 15.999 > 82 86 O 0.50000000000000 0.33333333333333 0.02859851387867 15.999 > 82 87 O 0.83333333333333 0.33333333333333 0.02859851387867 15.999 > 82 88 O 0.16666666666667 0.66666666666667 0.02859851387867 15.999 > 82 89 O 0.50000000000000 0.66666666666667 0.02859851387867 15.999 > 82 90 O 0.83333333333333 0.66666666666667 0.02859851387867 15.999 > 82 91 O 0.16666666666667 0.00000000000000 0.47140148612133 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.47140148612133 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.47140148612133 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.47140148612133 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.47140148612133 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.47140148612133 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.47140148612133 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.47140148612133 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.47140148612133 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.27859851387867 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.27859851387867 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.27859851387867 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.27859851387867 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.27859851387867 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.27859851387867 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.27859851387867 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.27859851387867 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.27859851387867 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.72140148612133 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.72140148612133 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.72140148612133 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.72140148612133 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.72140148612133 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.72140148612133 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.72140148612133 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.72140148612133 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.72140148612133 15.999 > 73 118 O 0.00000000000000 0.16666666666667 0.52859851387867 15.999 > 82 119 O 0.33333333333333 0.16666666666667 0.52859851387867 15.999 > 82 120 O 0.66666666666667 0.16666666666667 0.52859851387867 15.999 > 82 121 O 0.00000000000000 0.50000000000000 0.52859851387867 15.999 > 82 122 O 0.33333333333333 0.50000000000000 0.52859851387867 15.999 > 82 123 O 0.66666666666667 0.50000000000000 0.52859851387867 15.999 > 82 124 O 0.00000000000000 0.83333333333333 0.52859851387867 15.999 > 82 125 O 0.33333333333333 0.83333333333333 0.52859851387867 15.999 > 82 126 O 0.66666666666667 0.83333333333333 0.52859851387867 15.999 > 82 127 O 0.00000000000000 0.16666666666667 0.97140148612133 15.999 > 91 128 O 0.33333333333333 0.16666666666667 0.97140148612133 15.999 > 91 129 O 0.66666666666667 0.16666666666667 0.97140148612133 15.999 > 91 130 O 0.00000000000000 0.50000000000000 0.97140148612133 15.999 > 91 131 O 0.33333333333333 0.50000000000000 0.97140148612133 15.999 > 91 132 O 0.66666666666667 0.50000000000000 0.97140148612133 15.999 > 91 133 O 0.00000000000000 0.83333333333333 0.97140148612133 15.999 > 91 134 O 0.33333333333333 0.83333333333333 0.97140148612133 15.999 > 91 135 O 0.66666666666667 0.83333333333333 0.97140148612133 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.77859851387867 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.77859851387867 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.77859851387867 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.77859851387867 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.77859851387867 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.77859851387867 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.77859851387867 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.77859851387867 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.77859851387867 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7928115 0.0000000 0.0000000 0.0000000 3.7928115 0.0000000 0.0000000 0.0000000 3.8570436 -------------------------- Born effective charges -------------------------- 1 Na 0.9886288 0.0000000 0.0000000 0.0000000 0.9886288 0.0000000 0.0000000 0.0000000 1.0806693 2 Na 0.9886288 0.0000000 0.0000000 0.0000000 0.9886288 0.0000000 0.0000000 0.0000000 1.0806693 3 Dy 3.7866513 0.0000000 0.0000000 0.0000000 3.7866513 0.0000000 0.0000000 0.0000000 3.6931152 4 Dy 3.7866513 0.0000000 0.0000000 0.0000000 3.7866513 0.0000000 0.0000000 0.0000000 3.6931152 5 O -1.4023104 0.0000000 0.0000000 0.0000000 -3.3729697 0.0000000 0.0000000 0.0000000 -2.3868923 6 O -1.4023104 0.0000000 0.0000000 0.0000000 -3.3729697 0.0000000 0.0000000 0.0000000 -2.3868923 7 O -3.3729697 0.0000000 0.0000000 0.0000000 -1.4023104 0.0000000 0.0000000 0.0000000 -2.3868923 8 O -3.3729697 0.0000000 0.0000000 0.0000000 -1.4023104 0.0000000 0.0000000 0.0000000 -2.3868923 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] 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: 0.87, Number of G-points: 293, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 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 2.339 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.434 ( -0.000 0.000 0.000) 0.000 5.966 ( -0.000 0.000 0.000) 0.000 6.576 ( 0.000 -0.000 0.000) 0.000 6.576 ( 0.000 0.000 -0.000) 0.000 6.635 ( 0.000 -0.000 -0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 -0.000 -0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 10.447 ( 0.000 -0.000 0.000) 0.000 10.447 ( -0.000 0.000 0.000) 0.000 11.513 ( 0.000 -0.000 -0.000) 0.000 11.513 ( 0.000 0.000 -0.000) 0.000 11.883 ( 0.000 -0.000 0.000) 0.000 11.883 ( -0.000 0.000 -0.000) 0.000 12.260 ( 0.000 -0.000 0.000) 0.000 12.301 ( -0.000 0.000 0.000) 0.000 12.720 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 19.268 19.268 0.000) 27.249 0.866 ( 21.701 21.701 0.000) 30.689 1.645 ( 39.595 39.595 0.000) 55.996 2.255 ( -3.459 -3.459 0.000) 4.892 3.452 ( 1.860 1.860 0.000) 2.631 3.561 ( 5.783 5.783 0.000) 8.178 3.660 ( 10.013 10.013 0.000) 14.160 5.883 ( -3.721 -3.721 0.000) 5.263 6.718 ( 6.809 6.809 0.000) 9.630 6.816 ( 11.354 11.354 0.000) 16.056 6.867 ( 11.213 11.213 0.000) 15.857 7.183 ( -1.048 -1.048 0.000) 1.483 8.976 ( 0.874 0.874 0.000) 1.236 9.240 ( 6.610 6.610 0.000) 9.348 10.416 ( -2.052 -2.052 0.000) 2.902 10.485 ( 1.837 1.837 0.000) 2.598 11.324 ( -16.433 -16.433 0.000) 23.240 11.375 ( -6.893 -6.893 0.000) 9.748 11.442 ( -2.944 -2.944 0.000) 4.163 11.936 ( 2.809 2.809 0.000) 3.973 12.207 ( -2.724 -2.724 0.000) 3.852 12.444 ( 6.620 6.620 0.000) 9.361 13.481 ( 26.878 26.878 0.000) 38.012 16.812 ( -3.218 -3.218 0.000) 4.551 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 11.559 11.559 0.000) 16.347 1.710 ( 20.142 20.142 0.000) 28.485 2.135 ( -1.611 -1.611 0.000) 2.278 3.066 ( 30.648 30.648 0.000) 43.343 3.601 ( 5.836 5.836 0.000) 8.254 3.844 ( 8.050 8.050 0.000) 11.385 4.083 ( 9.588 9.588 0.000) 13.559 5.699 ( -5.305 -5.305 0.000) 7.502 7.077 ( 10.763 10.763 0.000) 15.221 7.170 ( 1.295 1.295 0.000) 1.831 7.390 ( 16.313 16.313 0.000) 23.070 7.457 ( 16.989 16.989 0.000) 24.026 9.043 ( 2.622 2.622 0.000) 3.708 9.645 ( 13.156 13.156 0.000) 18.605 10.244 ( -6.804 -6.804 0.000) 9.623 10.522 ( -2.361 -2.361 0.000) 3.339 10.932 ( -0.069 -0.069 0.000) 0.098 10.985 ( -11.891 -11.891 0.000) 16.817 11.301 ( -3.954 -3.954 0.000) 5.591 12.041 ( -5.506 -5.506 0.000) 7.787 12.106 ( 5.451 5.451 0.000) 7.709 12.760 ( 8.295 8.295 0.000) 11.731 14.590 ( 27.957 27.957 0.000) 39.537 16.716 ( -0.489 -0.489 0.000) 0.691 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 5.720 5.720 0.000) 8.090 2.052 ( 0.187 0.187 0.000) 0.264 2.534 ( 18.051 18.051 0.000) 25.528 3.887 ( 7.559 7.559 0.000) 10.690 3.991 ( 15.214 15.214 0.000) 21.515 4.189 ( 9.290 9.290 0.000) 13.138 4.347 ( 3.466 3.466 0.000) 4.902 5.485 ( -4.997 -4.997 0.000) 7.067 7.366 ( 9.203 9.203 0.000) 13.015 7.548 ( 12.768 12.768 0.000) 18.057 8.027 ( 14.847 14.847 0.000) 20.996 8.082 ( 13.120 13.120 0.000) 18.554 9.168 ( 2.787 2.787 0.000) 3.941 9.906 ( -8.932 -8.932 0.000) 12.632 9.943 ( -6.761 -6.761 0.000) 9.562 10.383 ( -2.425 -2.425 0.000) 3.430 10.737 ( 6.099 6.099 0.000) 8.626 11.128 ( -4.883 -4.883 0.000) 6.905 11.225 ( 11.809 11.809 0.000) 16.701 11.809 ( -4.736 -4.736 0.000) 6.697 12.329 ( 5.258 5.258 0.000) 7.436 13.022 ( 3.970 3.970 0.000) 5.615 15.651 ( 24.829 24.829 0.000) 35.113 16.825 ( 5.886 5.886 0.000) 8.324 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 2.900 2.900 0.000) 4.101 2.065 ( 0.441 0.441 0.000) 0.624 3.189 ( 14.505 14.505 0.000) 20.513 4.098 ( 1.843 1.843 0.000) 2.606 4.317 ( 2.708 2.708 0.000) 3.829 4.386 ( -0.819 -0.819 0.000) 1.158 4.586 ( 10.602 10.602 0.000) 14.994 5.340 ( -2.094 -2.094 0.000) 2.962 7.868 ( 14.610 14.610 0.000) 20.662 8.078 ( 13.448 13.448 0.000) 19.018 8.448 ( 5.026 5.026 0.000) 7.108 8.510 ( 8.654 8.654 0.000) 12.239 9.088 ( -8.050 -8.050 0.000) 11.384 9.401 ( -14.389 -14.389 0.000) 20.350 9.752 ( 3.196 3.196 0.000) 4.520 10.357 ( 0.931 0.931 0.000) 1.316 10.885 ( -5.317 -5.317 0.000) 7.519 10.909 ( -6.076 -6.076 0.000) 8.592 11.762 ( 14.460 14.460 0.000) 20.450 11.915 ( 10.704 10.704 0.000) 15.138 12.493 ( 2.697 2.697 0.000) 3.813 13.039 ( -3.162 -3.162 0.000) 4.471 16.522 ( 18.518 18.518 0.000) 26.189 17.111 ( 7.028 7.028 0.000) 9.939 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 1.228 1.228 0.000) 1.737 2.075 ( -0.101 -0.101 0.000) 0.143 3.681 ( 10.322 10.322 0.000) 14.598 4.008 ( -5.820 -5.820 0.000) 8.230 4.336 ( -0.446 -0.446 0.000) 0.631 4.340 ( -0.866 -0.866 0.000) 1.224 4.998 ( 9.293 9.293 0.000) 13.142 5.258 ( -3.503 -3.503 0.000) 4.955 8.403 ( 10.985 10.985 0.000) 15.535 8.516 ( 0.309 0.309 0.000) 0.436 8.527 ( 5.748 5.748 0.000) 8.129 8.662 ( -1.415 -1.415 0.000) 2.001 8.772 ( -2.673 -2.673 0.000) 3.781 8.976 ( -7.540 -7.540 0.000) 10.663 10.039 ( 9.929 9.929 0.000) 14.041 10.453 ( 3.944 3.944 0.000) 5.578 10.490 ( -11.988 -11.988 0.000) 16.954 10.660 ( -6.115 -6.115 0.000) 8.648 12.325 ( 13.332 13.332 0.000) 18.854 12.338 ( 8.131 8.131 0.000) 11.499 12.523 ( -1.525 -1.525 0.000) 2.157 12.785 ( -9.332 -9.332 0.000) 13.197 17.089 ( 9.649 9.649 0.000) 13.645 17.275 ( 0.233 0.233 0.000) 0.329 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.000 -23.936 2.416) 24.057 1.391 ( -0.000 -26.544 -11.698) 29.007 2.162 ( -0.000 -24.424 -17.432) 30.007 2.626 ( -0.000 0.305 -23.927) 23.928 3.578 ( -0.000 -13.145 -1.278) 13.207 3.591 ( -0.000 -7.653 2.994) 8.218 3.878 ( -0.000 -18.499 1.998) 18.607 5.790 ( 0.000 4.163 4.486) 6.120 6.504 ( 0.000 -3.996 9.249) 10.075 6.892 ( -0.000 -4.041 -8.815) 9.698 7.045 ( -0.000 -23.270 6.269) 24.100 7.466 ( -0.000 -16.993 4.077) 17.475 9.112 ( -0.000 -0.581 -9.810) 9.827 9.114 ( -0.000 -0.152 0.043) 0.158 10.317 ( 0.000 5.285 1.266) 5.435 10.616 ( -0.000 -7.867 -0.452) 7.880 10.930 ( 0.000 14.127 17.143) 22.214 11.181 ( 0.000 14.491 2.873) 14.773 11.366 ( 0.000 1.471 8.481) 8.608 11.899 ( -0.000 4.055 -7.134) 8.206 12.166 ( 0.000 3.480 -1.810) 3.922 12.490 ( -0.000 -9.942 5.777) 11.498 14.081 ( -0.000 -37.842 -9.572) 39.034 16.631 ( 0.000 -5.774 16.859) 17.820 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 16.802 -16.802 -7.233) 24.837 1.033 ( 15.910 -15.910 -16.183) 27.716 1.816 ( 31.044 -31.044 -19.704) 48.122 2.721 ( -11.576 11.576 -29.553) 33.784 3.446 ( 1.853 -1.853 1.013) 2.809 3.552 ( 5.656 -5.656 1.090) 8.073 3.640 ( 9.599 -9.599 1.871) 13.703 5.832 ( -3.025 3.025 5.433) 6.915 6.640 ( 11.593 -11.593 10.488) 19.463 6.644 ( 7.278 -7.278 9.014) 13.682 7.032 ( 10.567 -10.567 -9.485) 17.699 7.084 ( 4.163 -4.163 3.521) 6.860 9.080 ( 0.222 -0.222 -8.068) 8.074 9.252 ( 7.189 -7.189 -1.087) 10.225 10.417 ( -1.917 1.917 -0.218) 2.720 10.473 ( 0.572 -0.572 1.469) 1.677 11.104 ( -12.343 12.343 16.307) 23.888 11.331 ( -2.061 2.061 10.031) 10.446 11.378 ( -8.453 8.453 3.821) 12.550 11.957 ( 1.004 -1.004 -1.920) 2.388 12.227 ( 1.675 -1.675 -2.414) 3.382 12.353 ( 6.773 -6.773 8.706) 12.944 13.654 ( 21.409 -21.409 -15.941) 34.217 16.496 ( 7.849 -7.849 22.966) 25.508 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 19.210 6.721 6.692) 21.424 1.888 ( 20.709 1.643 -4.439) 21.243 2.307 ( 1.992 -2.823 -17.744) 18.078 3.033 ( 9.354 20.429 -12.407) 25.666 3.809 ( 7.170 6.486 2.638) 10.022 3.972 ( 23.712 -0.482 -0.919) 23.735 4.251 ( 17.506 -0.757 2.502) 17.700 5.680 ( -3.432 -3.228 0.968) 4.810 6.730 ( 1.205 14.779 6.850) 16.334 7.108 ( 5.949 10.277 -5.483) 13.080 7.555 ( 24.127 2.544 6.459) 25.106 7.815 ( 18.352 2.744 -1.967) 18.660 9.152 ( 3.775 1.031 -4.491) 5.956 9.395 ( 2.021 23.918 -1.319) 24.039 10.156 ( -10.078 -2.827 -0.413) 10.475 10.520 ( -4.447 -10.958 13.024) 17.592 10.829 ( -15.466 -5.975 -0.380) 16.585 10.885 ( 6.284 5.200 1.292) 8.258 11.286 ( -1.503 -4.215 5.490) 7.083 11.915 ( -3.621 10.214 -2.286) 11.076 12.049 ( -7.928 -0.695 -7.319) 10.812 12.730 ( 8.604 4.667 6.889) 11.970 14.945 ( 35.873 9.731 -4.998) 37.504 16.678 ( 2.441 -0.828 7.436) 7.870 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 6.535 -2.450 -6.376) 9.453 2.233 ( 7.634 0.225 0.107) 7.638 2.520 ( 15.352 10.164 -4.565) 18.969 3.555 ( 1.979 19.163 -3.341) 19.552 4.086 ( 2.771 9.760 1.669) 10.283 4.318 ( 11.232 -0.612 3.982) 11.932 4.525 ( 13.540 -3.237 -2.754) 14.192 5.530 ( -2.781 -5.353 -2.103) 6.389 7.117 ( 2.736 21.006 2.222) 21.300 7.508 ( 8.587 14.628 -2.319) 17.120 8.075 ( 19.080 5.503 5.220) 20.532 8.255 ( 13.188 7.020 -3.725) 15.397 9.268 ( 5.036 0.995 0.395) 5.149 9.805 ( -13.708 -6.885 -0.865) 15.364 9.911 ( -3.961 4.669 -3.311) 6.961 10.258 ( -3.670 -1.158 13.010) 13.567 10.519 ( -4.475 12.372 -1.553) 13.248 11.146 ( -3.200 -5.083 -0.856) 6.067 11.212 ( 11.369 8.055 3.948) 14.481 11.845 ( -8.048 -1.750 -10.832) 13.607 12.122 ( -1.854 13.951 1.231) 14.128 12.951 ( 3.287 3.973 6.218) 8.078 15.810 ( 25.779 14.347 -2.784) 29.634 16.770 ( 2.828 5.130 3.114) 6.634 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -0.822 0.691 -4.372) 4.502 2.347 ( 7.916 -3.756 -14.323) 16.790 3.037 ( 10.844 12.777 10.899) 19.991 3.801 ( -3.519 6.176 10.463) 12.649 4.245 ( -3.977 8.445 -4.398) 10.319 4.489 ( 1.231 2.095 -4.026) 4.703 4.689 ( 9.254 2.260 -1.269) 9.610 5.381 ( -2.009 -4.087 -1.805) 4.899 7.632 ( 1.283 23.780 -1.296) 23.850 7.979 ( 6.825 15.670 -0.140) 17.093 8.477 ( 6.509 6.096 0.439) 8.929 8.552 ( 5.890 4.838 -1.811) 7.835 9.278 ( -2.012 -8.035 2.690) 8.709 9.382 ( -9.992 -12.965 -0.696) 16.383 9.602 ( -3.314 0.467 -1.652) 3.732 10.196 ( 1.042 -4.004 17.015) 17.510 10.910 ( -3.943 -0.433 -13.182) 13.766 11.055 ( -0.276 5.596 -2.680) 6.211 11.561 ( 3.303 17.574 7.474) 19.380 11.892 ( 6.922 11.648 -8.350) 15.916 12.332 ( -2.357 10.333 0.920) 10.638 12.977 ( -3.247 -1.730 4.553) 5.854 16.500 ( 12.084 16.330 -1.245) 20.353 16.957 ( -1.570 10.850 1.366) 11.048 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -3.179 3.077 -3.827) 5.850 2.401 ( 6.242 -4.938 -18.130) 19.800 3.405 ( 2.312 9.651 18.278) 20.799 3.745 ( -3.157 -1.795 17.517) 17.889 4.302 ( -6.312 7.972 -11.680) 15.486 4.452 ( -5.206 1.703 -9.938) 11.348 4.976 ( 5.122 7.713 3.028) 9.742 5.279 ( -1.575 -3.525 -2.099) 4.394 8.020 ( -6.026 19.864 -3.511) 21.052 8.241 ( -10.916 8.259 -2.812) 13.975 8.556 ( -3.970 10.830 2.162) 11.735 8.764 ( -1.204 4.140 -0.063) 4.312 9.000 ( 4.881 -9.189 -2.048) 10.605 9.130 ( 7.251 -15.125 -3.012) 17.041 9.718 ( 1.006 6.785 13.271) 14.939 10.128 ( -1.513 -2.537 13.922) 14.232 10.768 ( -1.776 -2.678 -14.293) 14.649 10.956 ( -1.080 -6.027 -9.596) 11.383 12.042 ( -1.888 19.843 5.994) 20.814 12.320 ( 4.257 11.894 -3.384) 13.078 12.430 ( 0.280 5.596 1.022) 5.695 12.763 ( -7.788 -7.963 2.514) 11.418 16.910 ( -3.282 15.167 1.236) 15.567 17.080 ( -7.550 9.863 -1.360) 12.496 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -0.000 -15.410 7.354) 17.075 2.435 ( -0.000 -14.360 -7.704) 16.296 2.582 ( -0.000 7.295 -10.207) 12.546 3.389 ( -0.000 -11.162 -22.133) 24.788 3.783 ( 0.000 -4.415 3.648) 5.727 4.153 ( 0.000 -6.470 14.642) 16.008 4.699 ( -0.000 -20.046 -2.736) 20.232 5.701 ( -0.000 -3.714 1.040) 3.857 6.507 ( 0.000 -2.612 4.577) 5.270 7.173 ( -0.000 -2.710 -4.058) 4.880 7.859 ( -0.000 -22.439 7.093) 23.534 8.194 ( -0.000 -16.029 -4.578) 16.669 9.124 ( -0.000 -0.311 0.008) 0.312 9.210 ( 0.000 0.619 0.212) 0.654 9.994 ( 0.000 9.508 0.494) 9.521 10.115 ( 0.000 17.565 9.776) 20.103 10.869 ( -0.000 -1.594 -5.415) 5.644 11.012 ( -0.000 -9.911 0.183) 9.912 11.181 ( 0.000 -0.298 5.491) 5.499 11.783 ( 0.000 7.532 -4.921) 8.997 11.986 ( 0.000 5.166 0.834) 5.233 12.699 ( -0.000 -4.709 3.672) 5.971 15.631 ( -0.000 -27.497 -6.456) 28.245 16.590 ( 0.000 -3.217 6.845) 7.563 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 8.028 -14.955 5.476) 17.835 2.076 ( -1.079 -15.919 -12.773) 20.438 2.726 ( 0.163 0.778 -20.837) 20.852 3.267 ( 11.643 -7.406 -10.285) 17.210 3.752 ( 8.456 -8.190 2.191) 11.974 3.925 ( 0.654 -16.121 6.967) 17.574 4.236 ( -0.539 -22.081 -1.746) 22.156 5.626 ( -1.902 -0.314 5.088) 5.441 6.583 ( 14.413 -4.857 7.732) 17.062 7.227 ( 9.591 -3.465 -6.525) 12.107 7.384 ( 2.110 -26.485 10.102) 28.425 7.883 ( 4.785 -18.427 -4.542) 19.573 9.264 ( 3.057 1.732 -6.322) 7.232 9.433 ( 25.016 -0.080 -2.592) 25.150 10.131 ( -2.949 5.523 6.345) 8.914 10.278 ( -10.279 8.856 6.519) 15.053 10.822 ( -5.558 4.946 0.498) 7.457 10.881 ( 3.306 -1.856 -0.232) 3.799 11.151 ( -2.412 -2.525 7.652) 8.411 11.955 ( 3.688 2.488 -0.205) 4.453 12.141 ( 5.321 5.595 -0.018) 7.721 12.601 ( 1.804 -7.849 3.442) 8.758 15.082 ( 8.678 -33.091 -8.789) 35.321 16.495 ( 1.404 -7.397 10.649) 13.042 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 11.569 -11.569 5.475) 17.252 1.870 ( 10.221 -10.221 -17.199) 22.466 2.698 ( 0.217 -0.217 -24.294) 24.296 3.494 ( 3.218 -3.218 7.987) 9.193 3.578 ( 21.691 -21.691 -13.403) 33.477 3.818 ( 9.870 -9.870 -0.155) 13.959 3.956 ( 8.241 -8.241 4.026) 12.330 5.611 ( -1.419 1.419 6.595) 6.894 6.800 ( 10.951 -10.951 9.214) 18.020 7.011 ( 16.781 -16.781 11.293) 26.281 7.320 ( 6.140 -6.140 -6.431) 10.805 7.721 ( 14.614 -14.614 -5.669) 21.431 9.327 ( 0.423 -0.423 -12.254) 12.268 9.772 ( 14.205 -14.205 -6.339) 21.066 10.099 ( -6.162 6.162 15.625) 17.891 10.270 ( -6.499 6.499 -1.242) 9.274 10.792 ( 1.406 -1.406 3.180) 3.751 10.972 ( -6.811 6.811 1.323) 9.723 11.073 ( 0.623 -0.623 10.525) 10.562 11.991 ( 4.234 -4.234 7.955) 9.957 12.329 ( -2.307 2.307 -8.571) 9.171 12.481 ( 7.873 -7.873 8.991) 14.311 14.811 ( 23.287 -23.287 -10.625) 34.604 16.415 ( 6.383 -6.383 12.063) 15.066 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 6.682 6.719 6.153) 11.299 2.306 ( 0.357 -8.312 -2.073) 8.574 2.837 ( 4.995 11.013 -7.826) 14.404 3.515 ( 3.703 -3.691 -8.266) 9.780 3.955 ( 1.908 9.308 -5.238) 10.849 4.222 ( -0.405 3.337 14.045) 14.442 4.908 ( 6.686 -6.394 -1.976) 9.460 5.683 ( 0.904 -7.263 -1.172) 7.413 6.713 ( 0.622 17.064 1.130) 17.113 7.372 ( 2.712 13.437 -1.045) 13.748 8.255 ( 12.861 2.937 2.214) 13.376 8.425 ( 3.458 2.284 -2.520) 4.850 9.232 ( 1.006 -0.998 1.624) 2.156 9.493 ( 0.531 31.623 -0.750) 31.636 9.769 ( -9.606 -0.783 2.122) 9.869 9.809 ( -6.804 0.470 2.123) 7.143 10.628 ( 0.242 -21.569 0.722) 21.582 11.222 ( 6.466 3.494 2.753) 7.849 11.230 ( -0.377 -1.059 -1.867) 2.179 11.792 ( -2.334 12.321 -0.851) 12.569 11.901 ( -3.928 0.977 -4.783) 6.266 12.801 ( 1.238 3.482 4.024) 5.464 16.094 ( 12.452 5.504 -3.514) 14.061 16.634 ( -0.857 2.600 3.442) 4.398 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( -8.650 0.718 -7.047) 11.180 2.486 ( 6.925 6.016 14.852) 17.457 3.082 ( 2.848 5.568 -11.360) 12.968 3.427 ( -3.485 -3.654 9.208) 10.502 4.121 ( -3.736 9.035 -9.190) 13.418 4.332 ( -3.879 9.969 5.270) 11.925 4.805 ( -2.570 -4.479 0.627) 5.202 5.513 ( -0.822 -7.175 -2.558) 7.662 7.121 ( -4.059 24.886 -1.317) 25.249 7.715 ( -0.609 16.447 1.580) 16.534 8.283 ( -17.179 5.079 -3.063) 18.174 8.535 ( -1.390 4.629 1.570) 5.082 9.170 ( 1.054 -1.793 -0.225) 2.092 9.647 ( 6.535 -6.146 -0.542) 8.987 9.728 ( 2.229 -0.409 -4.404) 4.953 10.195 ( 0.966 -18.896 9.900) 21.354 10.441 ( 2.099 43.503 -0.915) 43.563 11.125 ( -4.306 -2.297 -7.501) 8.949 11.293 ( -2.457 -1.162 5.588) 6.214 11.970 ( 4.216 6.596 -4.382) 8.972 12.060 ( 0.900 12.836 -0.322) 12.872 12.836 ( -3.508 1.353 1.925) 4.224 16.307 ( -7.733 10.879 1.664) 13.451 16.686 ( -3.365 7.430 -1.392) 8.275 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -8.392 5.483 -7.426) 12.475 2.656 ( -1.439 5.312 16.852) 17.728 3.185 ( 2.137 0.402 -16.360) 16.504 3.307 ( -3.692 0.109 18.509) 18.874 4.203 ( -7.207 10.523 -9.728) 16.041 4.358 ( -9.031 6.192 -2.799) 11.302 4.727 ( -5.759 5.014 7.823) 10.932 5.425 ( 1.642 -2.902 -4.306) 5.446 7.498 ( -8.516 25.193 -3.136) 26.777 7.896 ( -14.531 8.435 -3.728) 17.210 7.995 ( -17.341 11.572 3.882) 21.206 8.506 ( -9.846 7.407 0.284) 12.325 9.300 ( 8.520 2.286 -0.803) 8.858 9.614 ( 1.108 -12.732 -6.042) 14.136 9.708 ( 12.369 -9.574 4.060) 16.160 10.020 ( 6.122 -6.777 7.296) 11.689 11.004 ( -2.610 1.447 -7.291) 7.878 11.067 ( -2.515 5.320 -4.222) 7.243 11.300 ( -9.956 22.480 6.973) 25.556 12.181 ( -3.748 9.509 -6.146) 11.926 12.309 ( 5.502 6.018 5.864) 10.044 12.718 ( -6.529 -1.567 -3.073) 7.384 16.289 ( -19.093 16.920 4.920) 25.981 16.765 ( -8.546 11.136 -5.221) 14.976 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -0.000 7.620 -7.401) 10.623 2.458 ( 0.000 -3.203 4.151) 5.243 2.649 ( 0.000 6.836 3.193) 7.545 3.583 ( 0.000 8.105 21.503) 22.979 3.833 ( -0.000 0.588 -1.759) 1.854 4.193 ( -0.000 -1.986 -16.591) 16.709 4.983 ( 0.000 7.703 2.122) 7.990 5.767 ( 0.000 2.069 1.108) 2.348 6.530 ( -0.000 -0.367 -0.869) 0.943 7.222 ( 0.000 2.138 0.503) 2.197 8.225 ( 0.000 12.709 -2.251) 12.907 8.404 ( 0.000 3.515 2.672) 4.416 9.128 ( 0.000 0.071 0.182) 0.195 9.243 ( 0.000 3.514 -0.640) 3.572 9.757 ( -0.000 -16.252 -4.818) 16.951 9.848 ( -0.000 -3.384 -0.811) 3.480 10.930 ( 0.000 4.017 1.687) 4.357 11.126 ( -0.000 0.701 -1.089) 1.295 11.230 ( 0.000 3.754 -1.364) 3.994 11.657 ( -0.000 -3.566 2.199) 4.189 11.892 ( 0.000 -3.884 3.313) 5.105 12.760 ( -0.000 1.327 -3.687) 3.918 16.040 ( 0.000 12.621 3.812) 13.184 16.611 ( -0.000 -0.976 -3.737) 3.863 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 1.271 -9.872 0.267) 9.957 2.441 ( -2.664 8.170 -9.940) 13.140 2.894 ( 12.277 0.703 2.464) 12.541 3.551 ( -8.426 -0.021 4.297) 9.458 3.956 ( 8.348 -1.865 11.050) 13.974 4.155 ( 6.554 -5.990 -13.061) 15.793 4.922 ( -6.145 -5.139 0.476) 8.025 5.667 ( -7.470 -2.650 2.713) 8.378 6.685 ( 17.529 -3.505 1.645) 17.952 7.404 ( 13.392 0.465 -2.076) 13.559 8.201 ( 2.932 -17.135 3.072) 17.653 8.467 ( 2.120 -0.507 -1.658) 2.739 9.214 ( -2.168 -2.759 -0.149) 3.512 9.499 ( 30.647 0.506 0.363) 30.653 9.672 ( 7.159 2.721 7.029) 10.396 9.844 ( -4.560 7.710 -5.313) 10.415 10.665 ( -22.193 3.141 -4.010) 22.770 11.161 ( -1.036 -5.905 3.274) 6.831 11.282 ( 3.701 -1.335 -3.356) 5.171 11.807 ( 10.148 3.266 -0.160) 10.661 11.877 ( 3.714 1.980 6.667) 7.884 12.788 ( 2.780 -2.348 -2.688) 4.524 16.145 ( 5.366 -7.828 -1.296) 9.579 16.589 ( 2.653 -3.344 0.781) 4.339 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 2.848 -10.199 2.635) 10.913 2.547 ( 4.610 -1.460 -17.522) 18.177 3.108 ( 7.489 0.698 3.705) 8.385 3.362 ( -5.512 -3.240 -3.884) 7.481 4.007 ( 8.447 -7.446 11.588) 16.158 4.203 ( 9.496 -8.338 -3.677) 13.161 4.674 ( 0.061 -10.789 -4.692) 11.765 5.493 ( -4.084 -1.312 5.313) 6.829 6.997 ( 24.150 -7.844 3.338) 25.610 7.666 ( 14.260 -4.048 -4.501) 15.492 7.827 ( 5.519 -26.472 5.711) 27.637 8.377 ( 5.228 -12.785 -1.908) 13.944 9.262 ( 1.633 7.514 0.001) 7.690 9.762 ( -2.777 3.869 8.730) 9.945 9.888 ( -8.978 11.838 -2.908) 15.139 10.167 ( 8.435 -2.633 -9.812) 13.204 10.539 ( 17.126 6.896 1.024) 18.490 11.022 ( 0.008 -5.469 5.473) 7.737 11.192 ( -1.061 -7.315 -2.328) 7.749 11.995 ( 8.800 -2.466 7.612) 11.894 12.159 ( 8.647 8.052 -1.648) 11.930 12.734 ( 0.110 -6.533 -0.678) 6.569 15.996 ( 12.071 -21.831 -5.921) 25.640 16.578 ( 7.164 -7.987 5.815) 12.204 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 7.095 -7.095 3.167) 10.522 2.568 ( 6.641 -6.641 -19.645) 21.774 3.230 ( 3.161 -3.161 -21.601) 22.059 3.232 ( -1.472 1.472 21.039) 21.141 4.029 ( 10.061 -10.061 9.436) 17.073 4.189 ( 7.497 -7.497 3.829) 11.273 4.564 ( 9.929 -9.929 -11.123) 17.913 5.449 ( -0.747 0.747 6.821) 6.902 7.268 ( 17.330 -17.330 2.163) 24.603 7.488 ( 16.945 -16.945 9.739) 25.867 7.779 ( 9.734 -9.734 -8.180) 16.013 8.289 ( 11.265 -11.265 0.656) 15.945 9.435 ( -3.774 3.774 -5.352) 7.558 9.649 ( -4.476 4.476 7.623) 9.909 9.956 ( -11.000 11.000 -3.730) 15.998 10.158 ( -6.870 6.870 -3.300) 10.260 10.952 ( 5.110 -5.110 2.017) 7.503 11.010 ( 14.901 -14.901 -3.772) 21.408 11.031 ( 3.013 -3.013 3.965) 5.821 12.043 ( 8.767 -8.767 12.190) 17.387 12.406 ( -1.816 1.816 -9.087) 9.443 12.592 ( 4.542 -4.542 5.386) 8.383 15.877 ( 20.837 -20.837 -7.394) 30.381 16.565 ( 10.613 -10.613 7.782) 16.907 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -15.043 6.753 -8.796) 18.688 2.298 ( -5.012 -7.028 9.272) 12.668 2.738 ( -3.211 8.078 14.410) 16.829 3.409 ( -6.631 3.249 10.466) 12.809 3.884 ( -5.169 9.002 0.475) 10.391 4.157 ( -7.202 0.819 -12.650) 14.579 4.658 ( -18.085 -3.511 2.962) 18.659 5.649 ( -1.872 -4.502 -1.026) 4.982 6.669 ( -3.544 15.282 -4.370) 16.285 7.303 ( -3.944 11.689 4.161) 13.019 7.883 ( -22.840 2.444 -6.879) 23.979 8.226 ( -15.164 3.248 4.205) 16.068 9.227 ( 1.030 1.588 -0.208) 1.905 9.463 ( -2.204 30.773 1.357) 30.882 9.955 ( 10.771 -3.938 1.238) 11.535 10.066 ( 13.059 -3.941 -11.431) 17.797 10.671 ( 5.021 -15.213 3.118) 16.321 11.048 ( -9.668 3.186 -1.472) 10.285 11.206 ( -2.555 -0.364 -2.227) 3.409 11.874 ( 4.935 8.932 1.984) 10.395 12.012 ( 6.701 2.080 2.620) 7.490 12.736 ( -5.272 3.239 -4.980) 7.943 15.693 ( -26.752 6.377 6.050) 28.159 16.607 ( -3.673 2.026 -6.309) 7.576 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -13.019 10.534 -10.876) 19.969 2.090 ( -10.365 3.311 15.629) 19.044 2.732 ( -3.421 1.052 24.301) 24.563 3.505 ( -0.595 9.140 -6.864) 11.446 3.977 ( -13.713 8.442 -1.819) 16.205 3.989 ( -7.885 11.966 0.888) 14.358 4.242 ( -19.484 1.557 3.330) 19.828 5.581 ( 1.554 -2.509 -3.265) 4.401 6.944 ( -6.084 20.205 -6.299) 22.021 7.436 ( -8.432 10.416 3.794) 13.928 7.470 ( -23.306 7.108 -7.651) 25.539 8.036 ( -15.956 10.449 3.868) 19.461 9.304 ( 2.192 1.342 7.650) 8.070 9.917 ( -3.336 7.849 0.081) 8.528 10.059 ( 2.579 3.195 -6.413) 7.614 10.101 ( 8.732 -6.153 -0.889) 10.719 10.707 ( 9.251 -1.124 -0.753) 9.349 10.966 ( -6.214 4.612 -1.876) 7.962 11.110 ( -2.645 -1.452 -5.444) 6.224 12.069 ( -2.511 7.120 -5.103) 9.112 12.217 ( 7.438 1.368 8.825) 11.623 12.661 ( -8.774 4.321 -8.800) 13.156 15.343 ( -28.718 17.386 7.180) 34.330 16.558 ( -7.493 5.276 -8.258) 12.336 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 0.000 21.587 -10.484) 23.998 1.893 ( 0.000 23.399 7.806) 24.667 2.341 ( 0.000 1.716 17.181) 17.266 2.809 ( 0.000 10.677 15.286) 18.645 3.739 ( 0.000 6.737 -2.736) 7.271 3.980 ( 0.000 24.342 0.626) 24.350 4.263 ( 0.000 19.632 -2.420) 19.781 5.715 ( -0.000 -2.948 -1.639) 3.373 6.566 ( -0.000 1.871 -5.854) 6.146 6.994 ( 0.000 5.990 5.301) 7.999 7.531 ( 0.000 24.561 -5.085) 25.082 7.800 ( 0.000 16.523 -0.754) 16.540 9.117 ( 0.000 0.199 0.109) 0.227 9.146 ( 0.000 3.041 4.618) 5.529 10.184 ( -0.000 -8.708 0.065) 8.709 10.678 ( -0.000 -12.831 -14.338) 19.241 10.801 ( 0.000 10.495 0.162) 10.496 10.897 ( -0.000 -11.954 0.508) 11.965 11.331 ( -0.000 -2.035 -7.010) 7.300 11.802 ( 0.000 -5.558 6.144) 8.285 12.053 ( -0.000 -7.147 5.686) 9.133 12.678 ( 0.000 8.484 -6.200) 10.508 14.849 ( 0.000 37.693 5.462) 38.087 16.693 ( -0.000 1.475 -8.676) 8.800 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 0.390 13.457 -5.853) 14.680 2.204 ( -1.922 9.717 -3.411) 10.477 2.418 ( 1.984 10.606 15.855) 19.178 3.171 ( 16.959 5.685 12.091) 21.589 3.915 ( 6.791 3.324 -2.092) 7.845 4.351 ( -1.886 12.150 -6.806) 14.053 4.604 ( -3.999 16.811 2.023) 17.398 5.635 ( -4.738 -0.819 1.758) 5.120 6.742 ( 15.361 0.058 -2.816) 15.617 7.240 ( 11.174 6.836 2.253) 13.291 7.997 ( 2.395 19.278 -4.560) 19.954 8.151 ( 3.386 15.086 3.200) 15.789 9.239 ( 1.446 4.046 -0.782) 4.367 9.439 ( 28.470 2.351 1.006) 28.585 9.929 ( -4.941 -11.083 0.709) 12.155 10.283 ( -3.043 -20.258 -8.229) 22.076 10.648 ( -12.813 -0.866 -1.362) 12.914 11.073 ( 5.437 10.909 -1.054) 12.235 11.249 ( -4.381 -2.338 -1.693) 5.247 11.834 ( 12.994 -4.070 1.738) 13.727 11.887 ( -1.563 -7.936 7.820) 11.251 12.861 ( 4.380 4.348 -5.971) 8.588 15.595 ( 7.184 28.298 3.670) 29.425 16.714 ( 0.985 0.939 -4.191) 4.406 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -4.043 -0.191 0.920) 4.151 2.412 ( -2.198 9.490 7.712) 12.425 2.796 ( 10.443 11.785 -4.025) 16.252 3.576 ( 15.268 -0.013 2.411) 15.457 4.081 ( 8.081 -3.251 -0.159) 8.712 4.454 ( 0.445 2.330 -4.761) 5.319 4.728 ( -5.080 6.920 3.080) 9.120 5.489 ( -6.691 -1.698 2.603) 7.377 7.154 ( 23.703 0.072 -0.363) 23.706 7.658 ( 16.265 6.091 0.865) 17.390 8.365 ( 4.923 7.466 -0.776) 8.977 8.451 ( 4.803 6.587 1.890) 8.368 9.308 ( 2.282 -3.309 -5.406) 6.737 9.620 ( -10.491 -2.504 -0.399) 10.793 9.695 ( -5.647 -12.206 6.333) 14.865 10.282 ( 10.972 4.951 -7.846) 14.369 10.488 ( 18.061 -0.445 -3.701) 18.442 11.065 ( -5.904 -4.865 5.597) 9.479 11.401 ( 4.401 5.326 -6.584) 9.544 11.741 ( 2.888 -0.344 11.525) 11.886 12.078 ( 14.798 -2.228 -0.342) 14.968 12.968 ( 2.363 -1.403 -4.724) 5.465 16.212 ( 12.137 13.642 1.963) 18.365 16.780 ( 6.418 -2.202 -2.105) 7.104 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 0.241 -2.904 -0.992) 3.078 2.498 ( -4.822 6.958 17.994) 19.886 3.193 ( 11.393 4.201 -15.743) 19.882 3.722 ( 4.519 -3.686 -11.931) 13.280 4.124 ( 9.238 -7.930 9.442) 15.407 4.428 ( 0.732 -6.513 6.249) 9.055 4.843 ( 4.730 5.507 -2.793) 7.778 5.346 ( -3.777 -1.732 2.677) 4.943 7.582 ( 23.756 -5.766 2.209) 24.546 8.034 ( 13.024 -2.547 0.377) 13.276 8.364 ( 8.035 -13.371 0.608) 15.611 8.661 ( 5.711 -0.868 -0.373) 5.788 9.139 ( -4.763 -1.415 -0.335) 4.980 9.445 ( -16.180 8.034 1.113) 18.099 9.601 ( 4.759 3.544 -0.094) 5.934 10.212 ( -7.005 0.008 -16.450) 17.880 10.843 ( -4.393 -1.865 13.301) 14.131 11.030 ( 4.241 -2.014 3.650) 5.947 11.550 ( 24.927 -3.224 -5.053) 25.637 12.068 ( 12.642 6.922 4.284) 15.036 12.280 ( 9.646 -1.228 0.019) 9.723 12.878 ( -3.525 -6.453 -3.252) 8.040 16.596 ( 15.442 -3.040 -0.883) 15.763 16.857 ( 11.227 -8.022 0.884) 13.827 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 2.893 -2.893 -1.490) 4.354 2.517 ( -5.437 5.437 20.317) 21.724 3.353 ( 6.629 -6.629 -19.776) 21.886 3.718 ( 0.676 -0.676 -18.107) 18.132 4.151 ( 8.908 -8.908 14.930) 19.535 4.333 ( 5.656 -5.656 9.867) 12.702 4.990 ( 3.392 -3.392 -7.774) 9.134 5.276 ( -1.256 1.256 6.057) 6.312 7.867 ( 13.604 -13.604 2.074) 19.350 7.936 ( 13.388 -13.388 6.346) 19.969 8.410 ( 11.467 -11.467 -8.429) 18.277 8.626 ( 7.624 -7.624 2.519) 11.073 9.245 ( -10.622 10.622 2.946) 15.308 9.248 ( -7.831 7.831 3.515) 11.619 9.765 ( -3.137 3.137 -14.666) 15.322 10.085 ( 0.777 -0.777 -4.799) 4.923 10.792 ( -3.115 3.115 7.978) 9.114 10.961 ( -1.771 1.771 8.547) 8.907 11.879 ( 15.060 -15.060 -8.106) 22.789 12.216 ( 9.432 -9.432 8.203) 15.660 12.539 ( 0.322 -0.322 -5.827) 5.845 12.626 ( 0.357 -0.357 1.122) 1.230 16.711 ( 14.802 -14.802 -4.416) 21.394 16.896 ( 11.109 -11.109 4.685) 16.394 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -20.722 12.895 -1.905) 24.481 1.443 ( -23.008 5.572 10.460) 25.881 2.264 ( -6.823 3.440 15.609) 17.379 2.747 ( -16.405 17.366 21.794) 32.337 3.562 ( -11.957 -0.474 -0.443) 11.975 3.678 ( -7.474 7.082 -1.395) 10.390 3.912 ( -16.261 3.763 -2.620) 16.895 5.758 ( 4.128 -2.887 -3.599) 6.191 6.690 ( -2.723 15.876 -10.157) 19.042 7.001 ( -9.543 8.658 3.573) 13.371 7.102 ( -15.378 6.234 -4.649) 17.232 7.432 ( -19.713 -0.453 1.793) 19.799 9.099 ( -1.651 0.747 8.014) 8.216 9.350 ( -3.012 17.614 2.169) 18.001 10.316 ( 6.555 -0.582 -0.770) 6.626 10.533 ( -2.966 -7.441 -5.188) 9.544 10.883 ( 7.292 -3.024 -10.390) 13.049 11.141 ( 14.133 -4.404 -2.069) 14.947 11.312 ( 1.093 -4.392 -8.145) 9.318 11.964 ( 1.015 5.699 1.788) 6.059 12.184 ( 5.084 0.587 5.462) 7.484 12.536 ( -10.252 4.730 -7.435) 13.519 14.228 ( -34.448 14.702 8.457) 38.397 16.615 ( -4.199 -0.882 -13.687) 14.344 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 30.486 -0.000) 30.486 0.653 ( 0.000 32.205 -0.000) 32.205 1.150 ( 0.000 54.921 -0.000) 54.921 2.295 ( -0.000 -3.754 0.000) 3.754 3.438 ( 0.000 2.323 -0.000) 2.323 3.488 ( 0.000 5.167 -0.000) 5.167 3.568 ( 0.000 12.753 -0.000) 12.753 5.926 ( -0.000 -3.751 0.000) 3.751 6.627 ( 0.000 4.935 -0.000) 4.935 6.637 ( 0.000 0.234 -0.000) 0.234 6.720 ( 0.000 13.946 -0.000) 13.946 7.306 ( 0.000 9.166 -0.000) 9.166 8.968 ( 0.000 0.846 -0.000) 0.846 9.113 ( 0.000 0.026 -0.000) 0.026 10.414 ( -0.000 -3.202 0.000) 3.202 10.489 ( 0.000 4.186 -0.000) 4.186 11.423 ( -0.000 -8.106 0.000) 8.106 11.502 ( -0.000 -1.168 0.000) 1.168 11.552 ( -0.000 -22.945 0.000) 22.945 11.864 ( -0.000 -1.838 0.000) 1.838 12.224 ( -0.000 -3.703 0.000) 3.703 12.379 ( 0.000 7.399 -0.000) 7.399 13.189 ( 0.000 36.537 -0.000) 36.537 16.871 ( -0.000 -1.689 0.000) 1.689 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 4.725 23.873 -0.000) 24.336 1.355 ( 14.090 25.949 -0.000) 29.528 2.189 ( -2.966 -2.444 -0.000) 3.843 2.427 ( 28.726 34.026 -0.000) 44.530 3.563 ( 0.108 11.424 -0.000) 11.424 3.693 ( 6.553 7.339 -0.000) 9.838 3.940 ( 4.480 16.712 -0.000) 17.302 5.791 ( -3.700 -5.286 0.000) 6.453 6.864 ( 9.479 8.225 0.000) 12.550 6.877 ( 19.975 -3.755 0.000) 20.325 7.159 ( 6.921 21.482 -0.000) 22.570 7.433 ( -7.636 18.819 -0.000) 20.309 9.011 ( 0.833 3.017 -0.000) 3.129 9.329 ( 17.078 3.089 0.000) 17.355 10.320 ( -1.201 -6.707 0.000) 6.813 10.576 ( -2.996 6.130 -0.000) 6.823 11.023 ( -7.743 -12.333 0.000) 14.562 11.156 ( -5.085 -14.228 0.000) 15.109 11.397 ( -5.508 -2.307 -0.000) 5.971 11.945 ( 9.902 -1.477 0.000) 10.012 12.109 ( -1.505 -6.697 0.000) 6.865 12.617 ( 5.494 9.844 -0.000) 11.273 14.143 ( 15.841 37.375 -0.000) 40.593 16.769 ( -4.292 -1.274 -0.000) 4.477 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 1.229 13.400 -0.000) 13.456 2.048 ( 2.880 7.697 -0.000) 8.218 2.208 ( 11.423 14.392 -0.000) 18.374 3.423 ( 28.592 6.429 0.000) 29.305 3.936 ( -0.575 24.924 -0.000) 24.931 4.002 ( 9.235 7.393 0.000) 11.830 4.291 ( 1.751 10.728 -0.000) 10.869 5.591 ( -5.319 -5.254 -0.000) 7.477 7.137 ( 14.569 -1.261 0.000) 14.623 7.285 ( 13.506 10.292 0.000) 16.981 7.767 ( 10.593 20.176 -0.000) 22.788 7.862 ( 7.469 19.694 -0.000) 21.063 9.126 ( 1.466 5.899 -0.000) 6.079 9.842 ( 17.794 6.660 0.000) 19.000 10.059 ( -6.229 -11.627 0.000) 13.190 10.480 ( -7.419 -1.302 -0.000) 7.532 10.704 ( -4.091 -15.725 0.000) 16.248 11.029 ( 7.830 9.042 -0.000) 11.961 11.227 ( -5.256 -3.923 -0.000) 6.558 11.897 ( -3.918 -8.568 0.000) 9.421 12.160 ( 11.711 0.317 0.000) 11.715 12.919 ( 5.985 6.911 -0.000) 9.142 15.196 ( 19.750 31.488 -0.000) 37.169 16.744 ( 1.652 2.826 -0.000) 3.274 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 0.101 6.956 -0.000) 6.956 2.073 ( -1.432 1.838 -0.000) 2.330 2.883 ( 15.966 16.653 -0.000) 23.070 3.909 ( 16.620 -0.654 0.000) 16.633 4.307 ( -1.686 11.027 -0.000) 11.155 4.311 ( 8.992 0.855 0.000) 9.033 4.462 ( 0.620 9.556 -0.000) 9.576 5.403 ( -4.243 -3.084 -0.000) 5.245 7.529 ( 18.683 7.057 0.000) 19.971 7.790 ( 15.187 11.298 0.000) 18.928 8.316 ( 9.818 12.953 -0.000) 16.254 8.330 ( 6.799 11.301 -0.000) 13.188 9.232 ( -5.154 3.378 -0.000) 6.162 9.700 ( -14.699 -15.360 0.000) 21.261 9.719 ( -0.779 -9.183 0.000) 9.216 10.379 ( -3.171 1.904 -0.000) 3.698 10.810 ( 12.185 -1.231 0.000) 12.247 11.048 ( -4.310 -2.248 -0.000) 4.861 11.490 ( 12.792 14.519 -0.000) 19.350 11.721 ( 5.788 -3.863 0.000) 6.959 12.377 ( 9.056 -0.052 0.000) 9.056 13.064 ( 0.700 0.061 0.000) 0.702 16.132 ( 19.572 22.262 -0.000) 29.642 16.940 ( 8.853 4.589 0.000) 9.972 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -0.131 3.496 -0.000) 3.498 2.083 ( -0.869 1.182 -0.000) 1.467 3.454 ( 12.511 12.065 0.000) 17.380 4.050 ( 3.032 -5.116 0.000) 5.947 4.328 ( 2.171 -4.809 0.000) 5.276 4.343 ( -1.445 -1.285 -0.000) 1.934 4.809 ( 8.922 11.148 -0.000) 14.279 5.308 ( -2.040 -1.645 -0.000) 2.620 8.046 ( 20.339 1.932 0.000) 20.430 8.289 ( 14.524 5.795 0.000) 15.638 8.578 ( -0.975 9.665 -0.000) 9.714 8.599 ( 5.758 -0.687 0.000) 5.799 8.996 ( -14.756 1.085 -0.000) 14.796 9.143 ( -10.249 -11.610 0.000) 15.487 9.816 ( 11.981 2.865 0.000) 12.319 10.421 ( -0.255 5.703 -0.000) 5.709 10.631 ( -4.113 -14.993 0.000) 15.547 10.866 ( -12.079 -2.180 -0.000) 12.275 12.053 ( 13.753 14.321 -0.000) 19.856 12.077 ( 18.315 5.143 0.000) 19.023 12.493 ( 4.561 -2.400 0.000) 5.154 12.942 ( -6.230 -6.393 0.000) 8.927 16.823 ( 16.147 10.753 0.000) 19.400 17.177 ( 8.825 -0.972 0.000) 8.879 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -1.055 0.963 0.000) 1.428 2.078 ( -0.963 1.055 0.000) 1.428 3.858 ( -5.462 -7.302 0.000) 9.119 3.858 ( 7.302 5.462 0.000) 9.119 4.299 ( 3.173 -3.205 0.000) 4.510 4.299 ( 3.205 -3.173 0.000) 4.510 5.157 ( -6.027 -6.166 0.000) 8.622 5.157 ( 6.166 6.027 0.000) 8.622 8.337 ( 6.711 -15.641 0.000) 17.020 8.337 ( 15.641 -6.711 0.000) 17.020 8.782 ( -15.269 4.508 -0.000) 15.920 8.782 ( -4.508 15.269 -0.000) 15.920 8.806 ( -5.688 -9.328 0.000) 10.925 8.806 ( 9.328 5.688 0.000) 10.925 10.197 ( -2.984 -12.736 0.000) 13.081 10.197 ( 12.736 2.984 0.000) 13.081 10.595 ( -7.571 0.886 0.000) 7.622 10.595 ( -0.886 7.571 0.000) 7.622 12.408 ( 2.458 -7.957 0.000) 8.328 12.408 ( 7.957 -2.458 0.000) 8.328 12.590 ( -11.469 -9.373 -0.000) 14.811 12.590 ( 9.373 11.469 -0.000) 14.811 17.179 ( 1.117 -9.293 0.000) 9.360 17.179 ( 9.293 -1.117 0.000) 9.360 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 -18.085 -13.915) 22.819 0.873 ( -0.000 -23.921 -19.306) 30.740 1.427 ( -0.000 -42.552 -26.296) 50.021 2.923 ( -0.000 30.027 -29.928) 42.394 3.441 ( -0.000 -2.476 -0.351) 2.500 3.457 ( -0.000 -5.203 3.125) 6.070 3.565 ( -0.000 -11.872 0.520) 11.883 5.866 ( 0.000 3.183 6.220) 6.987 6.426 ( 0.000 -3.264 10.573) 11.065 6.643 ( -0.000 -16.759 9.911) 19.470 6.834 ( -0.000 -1.850 -10.275) 10.440 7.115 ( -0.000 -19.062 5.447) 19.825 9.110 ( -0.000 0.074 -8.344) 8.344 9.112 ( 0.000 -0.072 0.166) 0.181 10.408 ( 0.000 3.868 0.475) 3.897 10.496 ( -0.000 -4.114 -0.662) 4.167 11.231 ( 0.000 14.482 16.869) 22.233 11.389 ( 0.000 0.785 9.397) 9.430 11.467 ( 0.000 15.538 8.724) 17.820 11.961 ( -0.000 2.110 -7.724) 8.007 12.156 ( 0.000 -5.324 5.107) 7.377 12.298 ( -0.000 -9.091 6.783) 11.342 13.433 ( -0.000 -24.591 -20.987) 32.329 16.379 ( 0.000 -22.907 27.657) 35.911 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 12.106 3.047 -8.957) 15.365 2.050 ( 14.822 11.165 13.296) 22.829 2.272 ( 5.813 1.405 -20.421) 21.279 3.505 ( 3.280 23.941 -5.397) 24.760 3.941 ( 19.421 4.154 -0.807) 19.877 4.008 ( 11.858 6.965 -0.414) 13.758 4.253 ( 12.216 1.287 2.970) 12.637 5.601 ( -4.150 -4.428 -0.494) 6.088 7.066 ( 2.440 16.989 5.805) 18.119 7.339 ( 7.776 11.860 -4.351) 14.834 7.650 ( 22.730 7.721 8.576) 25.491 7.945 ( 17.604 10.333 -5.241) 21.074 9.176 ( 3.661 1.351 -4.922) 6.281 9.867 ( 6.160 17.326 -2.503) 18.558 10.066 ( -11.570 -6.366 -0.730) 13.226 10.330 ( -2.524 -6.840 13.177) 15.060 10.712 ( -13.135 -3.164 -0.241) 13.513 11.004 ( 8.601 7.075 1.951) 11.306 11.197 ( -2.172 -4.163 3.088) 5.620 12.014 ( -8.216 -2.882 -10.115) 13.346 12.136 ( 0.857 10.374 2.230) 10.645 12.840 ( 7.523 5.966 7.613) 12.253 15.234 ( 30.790 19.076 -3.825) 36.422 16.692 ( 4.281 2.839 5.118) 7.252 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 3.556 2.313 -9.229) 10.157 2.209 ( 5.017 -1.718 -9.168) 10.591 2.780 ( 14.713 14.371 6.049) 21.438 3.846 ( -0.829 8.444 8.758) 12.194 4.276 ( 1.296 8.711 -2.066) 9.046 4.370 ( 9.530 6.407 -1.375) 11.566 4.491 ( 10.988 0.169 -3.271) 11.466 5.434 ( -3.344 -4.195 -2.481) 5.911 7.537 ( 7.582 20.496 -0.673) 21.864 7.796 ( 10.813 14.216 -0.907) 17.884 8.212 ( 16.350 8.031 6.183) 19.236 8.414 ( 9.502 8.379 -4.088) 13.312 9.251 ( 2.215 -3.369 -1.828) 4.427 9.674 ( -14.363 -7.700 1.617) 16.377 9.739 ( -10.116 -11.401 -1.254) 15.293 10.190 ( -0.848 -2.770 14.239) 14.531 10.939 ( 3.161 14.927 -9.124) 17.778 11.062 ( -1.881 -2.799 -1.211) 3.583 11.399 ( 11.288 11.876 7.099) 17.857 11.859 ( -2.553 4.293 -11.467) 12.508 12.353 ( 0.610 8.829 2.364) 9.161 13.002 ( 0.761 0.963 6.048) 6.171 16.151 ( 21.976 19.194 -1.896) 29.239 16.918 ( 5.025 9.232 2.215) 10.742 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( -1.972 4.019 -8.489) 9.597 2.273 ( 6.300 -3.693 -14.587) 16.313 3.279 ( 9.354 11.270 14.078) 20.316 3.832 ( -4.677 -2.047 17.879) 18.593 4.397 ( -3.171 6.104 -8.471) 10.912 4.510 ( -0.181 0.288 -8.360) 8.367 4.815 ( 10.155 9.031 -0.607) 13.603 5.318 ( -2.106 -2.660 -0.847) 3.497 8.081 ( 1.729 21.094 -3.349) 21.428 8.275 ( 6.593 14.028 1.333) 15.557 8.580 ( 10.963 2.146 -0.005) 11.171 8.628 ( -0.254 3.701 -2.663) 4.566 9.034 ( 0.000 -14.023 -3.971) 14.574 9.138 ( -12.094 -10.608 0.539) 16.096 9.704 ( 1.005 7.609 9.934) 12.553 10.136 ( -0.109 -2.958 17.093) 17.348 10.857 ( -6.016 -2.509 -11.897) 13.566 10.998 ( -3.072 -7.236 -11.150) 13.643 11.950 ( 10.691 17.271 5.968) 21.171 12.165 ( 7.538 14.115 -4.916) 16.740 12.479 ( -1.717 4.359 1.351) 4.876 12.900 ( -5.772 -5.882 4.105) 9.207 16.831 ( 10.381 15.965 -0.767) 19.058 17.169 ( -0.487 9.028 0.874) 9.083 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -4.032 4.032 -8.534) 10.263 2.300 ( 5.239 -5.239 -15.951) 17.588 3.560 ( -3.983 3.983 19.435) 20.234 3.682 ( 2.172 -2.172 17.842) 18.105 4.427 ( -4.485 4.485 -11.280) 12.941 4.487 ( -1.479 1.479 -10.415) 10.623 5.106 ( -2.657 2.657 2.688) 4.619 5.203 ( 2.190 -2.190 -2.068) 3.724 8.344 ( -10.994 10.994 -2.052) 15.682 8.412 ( -11.025 11.025 -5.888) 16.666 8.752 ( -5.023 5.023 3.765) 8.040 8.786 ( 11.215 -11.215 -1.131) 15.901 8.815 ( -1.490 1.490 -0.058) 2.107 8.852 ( 10.958 -10.958 -5.314) 16.382 9.852 ( -5.708 5.708 19.007) 20.650 10.069 ( 3.557 -3.557 15.635) 16.424 10.755 ( -1.820 1.820 -16.599) 16.797 10.863 ( 2.849 -2.849 -13.761) 14.339 12.320 ( -7.212 7.212 5.319) 11.503 12.453 ( -1.644 1.645 -0.635) 2.411 12.562 ( -0.654 0.654 2.552) 2.714 12.586 ( 1.461 -1.461 -0.269) 2.084 17.151 ( -6.634 6.634 1.377) 9.483 17.208 ( -3.724 3.724 -1.446) 5.462 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -0.000 -15.769 3.323) 16.116 2.093 ( -0.000 -19.589 -12.008) 22.976 2.718 ( -0.000 5.913 -16.594) 17.616 3.144 ( -0.000 -13.611 -19.808) 24.034 3.663 ( -0.000 -7.330 4.850) 8.790 3.923 ( -0.000 -16.380 7.893) 18.182 4.245 ( -0.000 -23.447 -1.344) 23.486 5.647 ( 0.000 -1.376 5.786) 5.947 6.430 ( 0.000 -5.020 7.600) 9.108 7.118 ( -0.000 -2.731 -7.125) 7.631 7.367 ( -0.000 -26.312 10.638) 28.381 7.838 ( -0.000 -18.664 -4.304) 19.154 9.117 ( -0.000 -0.403 0.241) 0.470 9.267 ( -0.000 4.698 -7.240) 8.631 10.156 ( 0.000 5.661 4.717) 7.369 10.410 ( 0.000 11.814 9.330) 15.054 10.806 ( -0.000 -10.046 -0.324) 10.051 10.906 ( 0.000 6.295 -0.650) 6.329 11.182 ( 0.000 0.157 7.715) 7.717 11.927 ( -0.000 6.687 -6.220) 9.133 12.068 ( 0.000 2.098 7.035) 7.342 12.584 ( -0.000 -6.515 0.991) 6.590 14.997 ( -0.000 -34.677 -9.332) 35.910 16.484 ( 0.000 -7.407 11.783) 13.918 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 8.718 -10.256 -3.318) 13.863 1.724 ( 4.403 -18.112 -16.992) 25.222 2.693 ( 1.889 -8.165 -24.075) 25.492 3.110 ( 15.894 -7.123 -13.900) 22.284 3.521 ( -0.013 -12.838 3.907) 13.419 3.644 ( 6.299 -8.772 2.359) 11.054 3.855 ( 2.747 -16.028 2.419) 16.440 5.635 ( -0.948 1.041 9.478) 9.582 6.487 ( 15.246 -4.467 10.201) 18.880 6.862 ( 2.276 -25.122 11.656) 27.788 7.172 ( 8.398 -2.102 -7.313) 11.333 7.516 ( 5.238 -17.853 -5.926) 19.527 9.267 ( 7.856 -1.157 -7.226) 10.737 9.433 ( 13.377 -2.706 -7.441) 15.544 10.222 ( -2.958 6.533 10.978) 13.112 10.416 ( -10.233 3.896 2.648) 11.265 10.748 ( 3.518 -1.737 3.237) 5.087 11.068 ( -2.106 7.908 6.158) 10.242 11.123 ( -5.102 1.885 9.444) 10.898 11.952 ( -1.150 -2.692 6.789) 7.393 12.221 ( 9.738 2.350 1.660) 10.155 12.441 ( -0.790 -8.129 -0.913) 8.219 14.454 ( 12.188 -28.035 -14.104) 33.667 16.318 ( 3.181 -10.216 15.491) 18.827 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -2.842 -2.377 -6.996) 7.916 2.305 ( 9.872 9.121 9.027) 16.190 2.982 ( 6.835 3.583 -15.935) 17.705 3.491 ( -2.477 0.718 9.947) 10.276 4.150 ( 0.763 10.210 -5.847) 11.790 4.340 ( 3.204 8.319 6.400) 10.975 4.781 ( 5.078 -5.326 -2.031) 7.634 5.529 ( -0.920 -7.279 -0.927) 7.395 7.142 ( 1.882 24.679 0.819) 24.764 7.683 ( 3.872 16.357 -1.577) 16.883 8.337 ( 13.188 5.136 2.178) 14.320 8.495 ( 3.422 4.608 -2.399) 6.221 9.212 ( -3.573 -0.644 3.888) 5.320 9.621 ( -5.478 -9.055 -0.898) 10.621 9.796 ( -8.395 2.623 -1.756) 8.969 10.122 ( 5.550 -16.230 4.399) 17.707 10.456 ( -2.781 38.732 0.658) 38.837 11.177 ( -0.773 -3.553 -5.761) 6.813 11.269 ( 4.957 1.651 6.954) 8.698 11.941 ( -2.411 3.571 -7.216) 8.405 12.069 ( -1.246 13.928 0.512) 13.993 12.865 ( 0.728 2.219 4.599) 5.158 16.261 ( 11.813 11.242 -2.767) 16.540 16.730 ( -0.526 7.294 2.759) 7.816 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -6.757 4.033 -9.754) 12.533 2.613 ( 5.518 5.315 10.331) 12.862 3.131 ( 3.789 0.880 -13.882) 14.417 3.393 ( -5.020 -0.813 19.167) 19.830 4.317 ( -4.119 10.045 -7.663) 13.289 4.506 ( -4.793 6.626 -1.434) 8.303 4.782 ( 0.252 2.840 3.118) 4.225 5.396 ( 0.737 -4.596 -1.937) 5.041 7.631 ( -4.418 25.566 -2.294) 26.046 8.023 ( -1.971 14.061 1.570) 14.285 8.397 ( -16.421 6.277 -2.730) 17.791 8.642 ( -2.023 5.787 1.664) 6.352 9.151 ( 4.074 -0.716 -1.805) 4.513 9.450 ( 8.972 -11.614 0.960) 14.707 9.635 ( -0.210 -12.236 -3.744) 12.798 9.930 ( 2.789 -3.209 10.871) 11.673 11.052 ( -1.877 0.940 -5.458) 5.848 11.124 ( -2.834 3.961 -7.288) 8.766 11.422 ( -2.540 25.172 7.293) 26.330 12.131 ( 5.698 9.681 -0.581) 11.248 12.288 ( -1.506 9.480 -0.870) 9.638 12.825 ( -4.038 -2.610 0.840) 4.881 16.570 ( -7.336 15.143 1.746) 16.916 16.883 ( -3.552 11.791 -1.799) 12.445 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -7.119 7.119 -10.539) 14.575 2.719 ( -0.316 0.316 9.022) 9.033 3.176 ( 0.387 -0.387 -10.638) 10.652 3.327 ( -1.258 1.258 20.535) 20.612 4.393 ( -7.593 7.593 -9.009) 14.017 4.475 ( -6.280 6.280 -4.620) 10.011 4.839 ( -5.322 5.322 7.720) 10.782 5.368 ( 2.959 -2.959 -3.169) 5.249 7.922 ( -14.331 14.331 -3.128) 20.507 8.092 ( -13.126 13.126 -8.997) 20.629 8.233 ( -12.592 12.592 9.215) 20.051 8.649 ( -6.452 6.452 0.113) 9.125 9.322 ( 12.114 -12.114 -4.593) 17.737 9.346 ( 2.766 -2.766 -5.754) 6.958 9.497 ( 8.945 -8.945 11.635) 17.187 9.947 ( 2.479 -2.479 6.326) 7.233 11.013 ( -0.752 0.752 -12.142) 12.189 11.075 ( 0.276 -0.276 -2.520) 2.550 11.729 ( -15.939 15.939 7.138) 23.644 12.343 ( -5.700 5.700 -4.558) 9.261 12.384 ( -1.286 1.286 9.738) 9.907 12.694 ( -0.090 0.090 -6.252) 6.253 16.632 ( -16.393 16.393 3.595) 23.460 16.982 ( -9.460 9.460 -4.032) 13.972 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -0.000 -8.839 -4.451) 9.896 2.536 ( 0.000 9.211 -3.696) 9.925 2.700 ( -0.000 -1.745 -1.837) 2.534 3.703 ( 0.000 3.755 17.623) 18.018 3.807 ( -0.000 -3.172 0.811) 3.274 4.093 ( -0.000 -7.712 -14.533) 16.453 4.995 ( -0.000 -6.385 0.910) 6.450 5.756 ( -0.000 -3.495 2.216) 4.139 6.494 ( 0.000 -3.143 2.569) 4.059 7.256 ( -0.000 1.153 -2.706) 2.941 8.171 ( -0.000 -17.061 3.065) 17.334 8.449 ( -0.000 -0.119 -1.820) 1.824 9.127 ( 0.000 -0.250 0.357) 0.436 9.238 ( -0.000 -5.255 -0.440) 5.273 9.631 ( 0.000 5.890 7.896) 9.851 9.898 ( 0.000 8.023 -5.902) 9.960 11.004 ( -0.000 2.609 -5.416) 6.012 11.110 ( -0.000 -1.723 0.513) 1.798 11.197 ( -0.000 -6.790 1.870) 7.043 11.700 ( 0.000 7.090 -2.107) 7.397 11.840 ( 0.000 -1.295 8.351) 8.451 12.755 ( -0.000 -1.632 -3.010) 3.424 16.092 ( -0.000 -7.849 -1.080) 7.923 16.566 ( -0.000 -3.340 0.500) 3.377 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 1.656 -11.645 -4.086) 12.452 2.514 ( -1.957 -2.465 -12.452) 12.844 2.908 ( 11.641 2.435 -1.654) 12.007 3.512 ( -9.291 -4.083 -0.078) 10.148 3.877 ( 5.352 -6.218 15.121) 17.203 3.999 ( 9.901 -9.244 -10.804) 17.326 4.708 ( -2.651 -16.142 -2.191) 16.504 5.583 ( -4.533 -5.413 5.629) 9.030 6.582 ( 16.250 -6.496 4.261) 18.011 7.394 ( 11.549 -1.334 -4.797) 12.577 7.746 ( 2.773 -26.658 6.641) 27.612 8.304 ( 2.178 -14.467 -3.547) 15.054 9.232 ( 1.374 5.455 -0.526) 5.650 9.488 ( 33.713 -1.539 -1.201) 33.769 9.810 ( -1.370 8.909 10.390) 13.755 10.056 ( -6.149 12.080 -5.287) 14.550 10.741 ( -17.303 4.351 -3.444) 18.171 11.016 ( 0.586 -8.017 1.871) 8.254 11.187 ( 2.634 -7.400 -0.898) 7.906 11.853 ( 4.538 0.567 7.753) 9.002 11.985 ( 8.269 7.631 1.058) 11.301 12.718 ( 1.101 -4.406 -2.659) 5.263 15.817 ( 5.924 -23.636 -6.190) 25.141 16.484 ( 2.563 -7.791 5.917) 10.114 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 4.232 -8.225 -2.891) 9.691 2.432 ( 6.105 -9.157 -18.747) 21.739 3.131 ( 5.879 1.096 -8.246) 10.187 3.291 ( -3.572 -3.491 6.542) 8.231 3.833 ( 8.734 -9.996 10.531) 16.944 4.033 ( 9.456 -8.069 -0.801) 12.456 4.380 ( 7.064 -18.250 -10.098) 22.021 5.459 ( -0.404 -2.053 9.182) 9.417 6.831 ( 22.838 -8.445 5.111) 24.880 7.280 ( 6.659 -27.460 8.567) 29.526 7.572 ( 11.011 -5.116 -7.174) 14.102 8.088 ( 8.289 -15.272 -1.261) 17.422 9.443 ( 1.860 9.814 -5.556) 11.430 9.801 ( -9.073 0.664 5.768) 10.771 10.088 ( 17.306 -0.239 -5.125) 18.050 10.142 ( -1.980 6.836 -3.582) 7.968 10.680 ( 1.337 6.123 2.170) 6.632 10.931 ( 2.038 -2.925 1.658) 3.932 11.015 ( 0.258 -9.969 3.263) 10.493 11.885 ( 6.212 -8.256 14.363) 17.693 12.317 ( 8.698 7.175 -2.077) 11.465 12.589 ( -2.167 -7.758 -1.580) 8.208 15.508 ( 15.468 -25.383 -9.615) 31.241 16.380 ( 7.346 -11.135 9.807) 16.557 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -13.048 7.251 -12.706) 19.602 2.230 ( -3.140 1.003 14.152) 14.531 2.837 ( -6.965 2.809 20.396) 21.734 3.515 ( 0.027 5.535 -8.250) 9.935 4.098 ( -4.253 11.745 2.893) 12.822 4.211 ( -9.290 5.317 -6.576) 12.562 4.593 ( -14.002 -2.260 3.840) 14.694 5.551 ( 1.313 -4.815 -0.630) 5.031 7.062 ( -5.540 22.984 -3.244) 23.863 7.573 ( -6.653 14.162 4.300) 16.227 7.957 ( -22.991 5.003 -6.759) 24.481 8.325 ( -12.498 6.718 3.258) 14.558 9.262 ( 1.889 1.711 -0.098) 2.551 9.833 ( 13.447 -7.300 2.055) 15.438 9.984 ( 6.358 -1.975 -11.383) 13.187 10.009 ( -3.379 2.513 4.549) 6.199 10.542 ( 6.263 17.632 0.696) 18.724 11.123 ( -8.417 4.097 -4.865) 10.550 11.162 ( -2.248 -3.071 0.881) 3.907 12.046 ( 6.461 2.854 6.280) 9.451 12.098 ( 1.871 10.633 0.277) 10.799 12.805 ( -5.317 3.156 -7.289) 9.558 15.887 ( -24.483 13.140 4.939) 28.222 16.687 ( -4.774 6.342 -5.146) 9.460 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -9.864 9.864 -13.370) 19.323 2.198 ( -6.424 6.424 17.444) 19.668 2.784 ( -4.361 4.361 22.947) 23.761 3.594 ( -0.877 0.877 -15.485) 15.535 4.148 ( -10.087 10.087 -2.882) 14.554 4.249 ( -7.021 7.021 -2.732) 10.298 4.347 ( -12.072 12.072 11.265) 20.454 5.527 ( 2.873 -2.873 -1.195) 4.234 7.312 ( -15.117 15.117 -2.231) 21.494 7.645 ( -10.008 10.008 5.339) 15.127 7.689 ( -16.417 16.417 -10.404) 25.442 8.268 ( -11.889 11.889 2.721) 17.033 9.313 ( 0.392 -0.392 6.436) 6.460 9.837 ( 5.464 -5.464 -10.155) 12.761 9.912 ( 10.944 -10.944 1.007) 15.510 10.112 ( 6.146 -6.146 -0.116) 8.693 10.881 ( -13.525 13.525 4.677) 19.691 11.078 ( -7.153 7.153 -5.447) 11.489 11.095 ( 0.117 -0.117 -2.352) 2.358 12.188 ( 3.516 -3.516 12.833) 13.763 12.209 ( -5.984 5.984 -5.717) 10.213 12.763 ( -5.285 5.285 -10.685) 13.039 15.753 ( -22.972 22.972 5.186) 32.899 16.700 ( -8.401 8.401 -5.937) 13.282 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -0.000 16.872 -14.545) 22.276 2.305 ( 0.000 17.770 5.108) 18.489 2.360 ( 0.000 0.236 11.017) 11.020 2.983 ( 0.000 7.837 18.427) 20.024 3.843 ( 0.000 3.407 -2.278) 4.098 4.373 ( 0.000 12.625 -7.439) 14.654 4.651 ( 0.000 18.309 1.709) 18.389 5.689 ( 0.000 0.645 1.549) 1.678 6.575 ( -0.000 -0.932 -2.187) 2.377 7.118 ( 0.000 6.197 1.617) 6.405 7.975 ( 0.000 18.949 -4.376) 19.447 8.118 ( 0.000 15.226 2.865) 15.493 9.121 ( 0.000 0.139 0.253) 0.289 9.223 ( 0.000 3.724 -0.910) 3.834 9.982 ( -0.000 -9.858 0.252) 9.861 10.320 ( -0.000 -22.727 -8.150) 24.144 10.811 ( 0.000 2.550 0.365) 2.576 11.015 ( 0.000 10.227 -0.104) 10.228 11.287 ( -0.000 -2.325 -4.884) 5.409 11.687 ( 0.000 -5.605 4.539) 7.212 11.905 ( 0.000 -7.369 6.599) 9.892 12.810 ( -0.000 4.529 -5.749) 7.319 15.524 ( 0.000 29.115 4.041) 29.394 16.708 ( -0.000 0.071 -4.717) 4.718 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -6.893 -0.347 -2.707) 7.413 2.408 ( 2.074 11.518 -6.414) 13.345 2.654 ( 4.437 10.628 6.669) 13.309 3.272 ( 13.041 4.366 14.238) 19.795 3.933 ( 6.126 -1.611 -1.022) 6.417 4.469 ( -1.373 0.480 -10.725) 10.823 4.849 ( -5.992 7.185 3.785) 10.092 5.635 ( -7.290 -0.092 2.999) 7.883 6.728 ( 17.676 -1.792 -0.397) 17.771 7.363 ( 12.211 5.277 0.052) 13.302 8.287 ( 2.735 7.901 -1.218) 8.450 8.376 ( 2.547 6.787 2.302) 7.606 9.265 ( 1.521 -1.009 -1.543) 2.390 9.474 ( 29.845 0.723 1.040) 29.872 9.821 ( -4.649 -3.911 -2.977) 6.765 9.838 ( 0.397 -15.982 -0.497) 15.995 10.694 ( -16.553 3.855 -5.311) 17.807 11.187 ( -5.155 -3.953 2.248) 6.874 11.280 ( 7.091 8.637 -2.579) 11.469 11.744 ( -1.309 -5.975 8.919) 10.815 11.779 ( 13.538 -0.879 0.538) 13.578 12.901 ( 3.712 -0.210 -4.751) 6.033 16.029 ( 6.142 14.513 2.679) 15.985 16.701 ( 1.928 -2.577 -2.882) 4.320 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -3.708 -3.263 -5.284) 7.233 2.586 ( -3.562 7.667 12.725) 15.278 2.969 ( 10.519 4.969 -10.270) 15.518 3.559 ( 11.167 -1.211 1.052) 11.281 3.962 ( 6.773 -8.480 3.803) 11.500 4.412 ( 0.975 -5.984 -2.369) 6.509 4.815 ( -1.946 1.718 -0.524) 2.648 5.446 ( -6.423 -3.000 3.625) 7.962 7.097 ( 24.280 -5.790 0.935) 24.978 7.737 ( 15.996 1.601 -0.529) 16.084 8.232 ( 5.410 -18.321 1.825) 19.190 8.556 ( 4.532 0.440 -0.584) 4.590 9.204 ( -2.347 -4.068 -3.470) 5.839 9.525 ( 3.073 1.291 7.841) 8.520 9.748 ( -13.437 8.796 -2.566) 16.263 10.400 ( 15.570 6.237 -2.795) 17.004 10.460 ( 15.481 -2.789 -10.324) 18.816 10.966 ( -6.056 -4.527 9.138) 11.861 11.384 ( -1.504 -5.029 -3.337) 6.220 11.830 ( 10.985 4.987 7.625) 14.272 12.057 ( 12.150 1.558 0.017) 12.249 12.903 ( 0.818 -4.878 -3.619) 6.129 16.323 ( 11.595 -2.966 -0.123) 11.969 16.677 ( 6.386 -8.025 -0.158) 10.257 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 0.628 -3.345 -6.943) 7.732 2.620 ( -5.036 5.391 20.426) 21.718 3.182 ( 10.005 -5.152 -18.006) 21.233 3.672 ( 4.215 -1.919 -15.900) 16.561 3.949 ( 10.926 -8.892 15.483) 20.932 4.260 ( 1.706 -9.704 6.993) 12.083 4.886 ( 6.017 -1.524 -8.100) 10.205 5.310 ( -1.983 -1.909 6.938) 7.464 7.435 ( 24.652 -8.319 2.785) 26.167 7.792 ( 5.645 -21.647 4.424) 22.804 8.127 ( 16.095 -8.598 -6.749) 19.456 8.492 ( 5.852 -12.834 1.494) 14.184 9.273 ( 0.194 11.496 1.486) 11.594 9.533 ( -12.222 1.166 2.437) 12.517 9.794 ( -1.284 14.069 -4.019) 14.688 10.190 ( -11.098 -1.667 -8.678) 14.187 10.850 ( -2.577 2.210 6.881) 7.673 10.987 ( 4.075 -2.063 4.128) 6.156 11.440 ( 25.392 -8.474 -6.907) 27.645 12.010 ( 10.765 -10.755 9.722) 18.057 12.382 ( 9.905 8.773 -2.111) 13.399 12.727 ( -4.791 -8.538 -2.344) 10.067 16.392 ( 15.999 -15.888 -5.485) 23.205 16.658 ( 11.724 -11.913 5.624) 17.635 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -11.053 11.053 10.977) 19.101 1.689 ( -18.681 18.681 -7.249) 27.395 2.252 ( 1.672 -1.672 17.219) 17.380 3.260 ( -26.921 26.921 16.274) 41.405 3.584 ( -5.237 5.237 -2.047) 7.684 3.837 ( -8.261 8.261 -0.804) 11.711 4.041 ( -9.026 9.026 -3.937) 13.358 5.686 ( 4.175 -4.175 -1.690) 6.141 6.979 ( -8.843 8.843 -8.224) 14.967 7.219 ( -5.056 5.056 3.934) 8.160 7.226 ( -16.725 16.725 -10.510) 25.882 7.591 ( -16.100 16.100 7.471) 23.964 9.124 ( -1.766 1.766 7.870) 8.256 9.677 ( -13.370 13.370 3.319) 19.197 10.251 ( 6.753 -6.753 0.711) 9.576 10.395 ( 4.837 -4.837 -12.503) 14.252 10.866 ( -1.319 1.319 -4.471) 4.845 10.988 ( 9.955 -9.955 -0.303) 14.082 11.241 ( 2.526 -2.526 -6.136) 7.100 12.079 ( -4.834 4.834 -2.548) 7.296 12.147 ( 4.587 -4.587 9.082) 11.161 12.674 ( -8.476 8.476 -8.425) 14.651 14.648 ( -26.613 26.613 5.854) 38.088 16.624 ( -2.099 2.099 -8.647) 9.143 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.000 29.044 -0.000) 29.044 1.269 ( 0.000 29.458 -0.000) 29.458 2.104 ( 0.000 38.480 -0.000) 38.480 2.224 ( -0.000 -2.702 0.000) 2.702 3.564 ( 0.000 12.304 -0.000) 12.304 3.620 ( 0.000 7.567 -0.000) 7.567 3.898 ( 0.000 19.281 -0.000) 19.281 5.832 ( -0.000 -5.329 0.000) 5.329 6.640 ( -0.000 -0.042 0.000) 0.042 6.761 ( 0.000 8.153 -0.000) 8.153 7.094 ( 0.000 22.568 -0.000) 22.568 7.542 ( 0.000 13.756 -0.000) 13.756 9.004 ( 0.000 3.061 -0.000) 3.061 9.114 ( 0.000 0.078 -0.000) 0.078 10.326 ( -0.000 -5.649 0.000) 5.649 10.612 ( 0.000 7.996 -0.000) 7.996 11.135 ( -0.000 -17.912 0.000) 17.912 11.202 ( -0.000 -13.964 0.000) 13.964 11.468 ( -0.000 -2.209 0.000) 2.209 11.810 ( -0.000 -3.523 0.000) 3.523 12.119 ( -0.000 -6.609 0.000) 6.609 12.560 ( 0.000 9.935 -0.000) 9.935 13.984 ( 0.000 41.641 -0.000) 41.641 16.828 ( -0.000 -2.404 0.000) 2.404 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -3.495 20.908 -0.000) 21.198 1.860 ( 9.978 24.077 -0.000) 26.063 2.175 ( -2.346 1.278 -0.000) 2.671 2.878 ( 23.631 12.262 0.000) 26.623 3.837 ( 6.637 6.634 0.000) 9.384 3.954 ( -1.000 25.621 -0.000) 25.640 4.283 ( -0.557 16.965 -0.000) 16.974 5.685 ( -3.878 -4.950 0.000) 6.288 6.812 ( 15.776 -2.613 0.000) 15.991 7.040 ( 9.935 9.186 0.000) 13.531 7.616 ( 4.690 23.379 -0.000) 23.845 7.802 ( -0.613 17.481 -0.000) 17.491 9.106 ( 0.655 6.526 -0.000) 6.559 9.382 ( 23.172 2.404 0.000) 23.296 10.151 ( -3.066 -10.530 0.000) 10.967 10.665 ( -10.198 1.101 -0.000) 10.258 10.815 ( -4.828 -20.186 0.000) 20.755 10.913 ( 3.922 3.356 0.000) 5.162 11.342 ( -5.950 -3.294 -0.000) 6.801 11.892 ( 13.568 -3.453 0.000) 14.001 11.956 ( -1.905 -8.303 0.000) 8.519 12.803 ( 5.034 8.185 -0.000) 9.609 14.895 ( 10.207 36.838 -0.000) 38.226 16.756 ( -2.048 -0.139 -0.000) 2.052 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -4.694 11.165 -0.000) 12.111 2.124 ( -3.517 3.139 -0.000) 4.714 2.573 ( 14.553 18.538 -0.000) 23.568 3.495 ( 23.702 2.061 0.000) 23.791 4.112 ( 10.040 2.941 0.000) 10.462 4.358 ( -3.040 15.024 -0.000) 15.329 4.499 ( -3.711 10.097 -0.000) 10.757 5.503 ( -5.583 -3.290 -0.000) 6.480 7.141 ( 19.926 1.264 0.000) 19.966 7.484 ( 15.130 9.511 0.000) 17.871 8.146 ( 6.857 16.834 -0.000) 18.177 8.198 ( 5.866 14.063 -0.000) 15.237 9.273 ( 0.493 8.209 -0.000) 8.224 9.797 ( -6.328 -13.644 0.000) 15.040 9.878 ( 4.292 -5.215 0.000) 6.754 10.417 ( 17.933 -10.351 0.000) 20.706 10.488 ( -7.957 2.241 -0.000) 8.266 11.134 ( -5.416 -5.691 0.000) 7.856 11.258 ( 10.408 13.297 -0.000) 16.886 11.718 ( -3.510 -9.042 0.000) 9.699 12.135 ( 14.909 -2.351 0.000) 15.093 13.015 ( 3.950 2.533 0.000) 4.692 15.783 ( 14.851 26.162 -0.000) 30.083 16.801 ( 4.562 2.137 0.000) 5.038 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -3.009 5.753 -0.000) 6.492 2.116 ( -2.610 2.256 -0.000) 3.450 3.187 ( 14.067 13.853 0.000) 19.742 3.868 ( 14.525 -3.683 0.000) 14.985 4.250 ( 5.875 -6.228 0.000) 8.562 4.409 ( -4.633 -0.230 -0.000) 4.639 4.678 ( 3.374 11.036 -0.000) 11.540 5.360 ( -3.566 -1.632 -0.000) 3.922 7.618 ( 22.638 0.985 0.000) 22.659 7.979 ( 16.376 6.993 0.000) 17.807 8.478 ( 5.989 1.457 0.000) 6.163 8.534 ( 4.606 9.457 -0.000) 10.519 9.301 ( -15.224 4.314 -0.000) 15.823 9.382 ( -12.837 -15.690 0.000) 20.272 9.587 ( 10.168 -3.072 0.000) 10.622 10.456 ( -3.375 5.824 -0.000) 6.731 10.692 ( -0.612 -9.087 0.000) 9.107 11.025 ( -0.026 -1.134 0.000) 1.134 11.657 ( 18.799 -2.693 0.000) 18.991 11.784 ( 13.206 14.535 -0.000) 19.638 12.342 ( 10.603 -3.193 0.000) 11.074 13.024 ( -1.899 -3.909 0.000) 4.345 16.488 ( 16.651 12.502 0.000) 20.822 16.971 ( 10.520 -2.055 0.000) 10.718 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -1.848 2.773 -0.000) 3.332 2.110 ( -1.843 1.558 -0.000) 2.414 3.662 ( 10.815 8.490 0.000) 13.749 3.918 ( 2.367 -7.855 0.000) 8.204 4.205 ( 5.727 -7.020 0.000) 9.060 4.262 ( -0.663 -6.501 0.000) 6.535 5.009 ( 7.785 8.528 -0.000) 11.547 5.254 ( -3.495 -4.173 0.000) 5.443 7.983 ( 19.625 -6.103 0.000) 20.552 8.209 ( 6.972 -13.205 0.000) 14.932 8.580 ( 12.020 -0.141 0.000) 12.020 8.760 ( 3.631 0.486 0.000) 3.663 8.982 ( -8.951 1.623 -0.000) 9.097 9.100 ( -16.151 7.019 -0.000) 17.610 9.880 ( 15.377 4.507 0.000) 16.024 10.321 ( -6.964 -15.719 0.000) 17.193 10.580 ( -0.135 9.852 -0.000) 9.853 10.823 ( -11.732 -2.053 -0.000) 11.911 12.117 ( 20.691 -0.988 0.000) 20.715 12.267 ( 11.270 1.349 0.000) 11.350 12.443 ( 6.565 2.402 0.000) 6.991 12.792 ( -8.423 -8.498 0.000) 11.965 16.923 ( 15.367 -0.937 0.000) 15.396 17.066 ( 9.654 -10.007 0.000) 13.904 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.000 -0.000 -29.197) 29.197 0.582 ( -0.000 -0.000 -29.197) 29.197 0.836 ( -0.000 -0.000 -42.342) 42.342 3.403 ( 0.000 0.000 3.164) 3.164 3.403 ( 0.000 0.000 3.164) 3.164 3.432 ( -0.000 -0.000 -0.987) 0.987 3.595 ( 0.000 0.000 3.568) 3.568 5.902 ( 0.000 0.000 6.739) 6.739 6.392 ( 0.000 0.000 10.753) 10.753 6.392 ( 0.000 0.000 10.753) 10.753 6.816 ( -0.000 -0.000 -10.513) 10.513 6.816 ( -0.000 -0.000 -10.513) 10.513 9.111 ( 0.000 0.000 0.213) 0.213 9.111 ( 0.000 0.000 0.213) 0.213 10.455 ( -0.000 -0.000 -0.737) 0.737 10.455 ( -0.000 -0.000 -0.737) 0.737 11.396 ( 0.000 0.000 9.711) 9.711 11.396 ( 0.000 0.000 9.711) 9.711 11.767 ( 0.000 0.000 32.665) 32.665 11.982 ( -0.000 -0.000 -7.924) 7.924 11.982 ( -0.000 -0.000 -7.924) 7.924 12.192 ( 0.000 0.000 10.856) 10.856 13.183 ( -0.000 -0.000 -30.021) 30.021 15.896 ( 0.000 0.000 3.899) 3.899 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 5.925 5.925 -10.804) 13.673 2.155 ( 1.452 1.452 -2.267) 3.059 2.469 ( 15.571 15.571 -1.958) 22.108 3.819 ( 5.266 5.266 7.295) 10.425 4.102 ( 13.880 13.880 -8.983) 21.587 4.195 ( 9.880 9.880 -1.208) 14.024 4.308 ( 4.779 4.779 3.209) 7.481 5.512 ( -4.354 -4.354 -2.003) 6.476 7.350 ( 11.361 11.361 1.533) 16.140 7.571 ( 11.596 11.596 -2.368) 16.570 7.883 ( 15.379 15.379 9.330) 23.666 8.188 ( 12.744 12.744 -5.412) 18.817 9.208 ( 1.935 1.935 -3.957) 4.812 9.905 ( -9.627 -9.627 0.033) 13.615 9.942 ( -6.983 -6.983 0.816) 9.909 10.238 ( -3.767 -3.767 11.160) 12.366 10.794 ( 9.295 9.295 -4.251) 13.815 11.123 ( -3.510 -3.510 0.644) 5.006 11.176 ( 10.294 10.294 4.285) 15.176 11.938 ( -4.448 -4.448 -11.497) 13.105 12.295 ( 5.408 5.408 3.253) 8.311 12.948 ( 4.434 4.434 7.262) 9.594 15.677 ( 24.354 24.354 -2.649) 34.544 16.792 ( 6.616 6.616 3.331) 9.932 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 3.195 3.195 -11.825) 12.659 2.189 ( 0.752 0.752 -10.344) 10.399 3.055 ( 12.869 12.869 10.359) 20.941 3.900 ( -1.452 -1.452 16.298) 16.427 4.412 ( 3.174 3.174 -7.359) 8.620 4.466 ( 2.950 2.950 -4.631) 6.233 4.602 ( 10.450 10.450 -1.908) 14.901 5.365 ( -2.783 -2.783 -2.054) 4.439 7.904 ( 15.273 15.273 -3.468) 21.876 8.068 ( 12.798 12.798 0.855) 18.120 8.380 ( 8.704 8.704 5.037) 13.300 8.565 ( 6.247 6.247 -3.560) 9.525 9.132 ( -7.521 -7.521 -4.589) 11.584 9.405 ( -14.591 -14.591 -0.256) 20.636 9.679 ( 0.793 0.793 6.849) 6.940 10.151 ( -1.366 -1.366 14.819) 14.944 10.964 ( -4.278 -4.278 -4.899) 7.784 11.063 ( -2.117 -2.117 -11.821) 12.194 11.683 ( 14.958 14.958 5.660) 21.898 12.005 ( 8.757 8.757 -7.449) 14.452 12.469 ( 2.982 2.982 2.279) 4.793 12.985 ( -2.672 -2.672 5.319) 6.525 16.535 ( 18.283 18.283 -1.299) 25.889 17.095 ( 7.322 7.322 1.580) 10.474 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 1.393 1.393 -12.586) 12.740 2.207 ( -0.006 -0.006 -12.273) 12.273 3.478 ( 8.512 8.512 16.560) 20.473 3.751 ( -5.441 -5.441 19.339) 20.814 4.469 ( 0.805 0.805 -9.721) 9.787 4.506 ( -0.652 -0.652 -10.112) 10.154 5.002 ( 8.942 8.942 -0.475) 12.654 5.258 ( -3.764 -3.764 0.088) 5.325 8.439 ( 9.940 9.940 -3.303) 14.441 8.524 ( 8.613 8.613 0.460) 12.189 8.548 ( 1.113 1.113 -2.900) 3.299 8.686 ( -0.594 -0.594 -2.177) 2.334 8.808 ( -4.940 -4.940 -3.927) 8.015 8.958 ( -8.082 -8.082 1.709) 11.557 9.854 ( 6.059 6.059 14.830) 17.127 10.064 ( -3.684 -3.684 19.140) 19.836 10.820 ( -2.170 -2.170 -12.222) 12.601 10.861 ( -4.529 -4.529 -17.305) 18.452 12.242 ( 11.961 11.961 4.959) 17.627 12.395 ( 8.861 8.861 -2.695) 12.818 12.505 ( -1.728 -1.728 1.806) 3.039 12.753 ( -8.531 -8.531 2.994) 12.431 17.094 ( 9.441 9.441 -0.453) 13.359 17.270 ( 0.490 0.490 0.491) 0.850 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.000 -9.957 -7.417) 12.416 1.681 ( -0.000 -21.094 -16.887) 27.021 2.637 ( -0.000 -22.982 -27.372) 35.741 2.982 ( -0.000 5.421 -11.844) 13.026 3.506 ( -0.000 -7.982 5.560) 9.728 3.593 ( -0.000 -13.106 0.972) 13.142 3.830 ( -0.000 -18.005 2.128) 18.130 5.645 ( 0.000 0.952 10.688) 10.730 6.320 ( 0.000 -5.608 9.344) 10.898 6.846 ( -0.000 -25.194 12.438) 28.097 7.068 ( -0.000 -2.229 -9.084) 9.353 7.475 ( -0.000 -17.443 -4.443) 18.000 9.109 ( 0.000 -0.348 0.496) 0.606 9.343 ( -0.000 0.576 -13.131) 13.144 10.240 ( 0.000 4.998 8.110) 9.526 10.619 ( 0.000 10.520 10.874) 15.130 10.629 ( -0.000 -7.471 -0.934) 7.529 11.092 ( 0.000 10.445 6.172) 12.132 11.185 ( 0.000 0.139 9.477) 9.478 12.040 ( 0.000 -4.758 15.325) 16.047 12.042 ( -0.000 4.784 -7.059) 8.527 12.447 ( -0.000 -7.594 -2.192) 7.904 14.333 ( -0.000 -29.791 -15.457) 33.562 16.288 ( 0.000 -12.675 16.979) 21.188 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 4.532 -4.532 -15.607) 16.872 1.412 ( 11.625 -11.625 -21.213) 26.838 2.308 ( 24.064 -24.064 -28.113) 44.142 3.120 ( -6.298 6.298 -11.927) 14.886 3.387 ( 2.250 -2.250 5.603) 6.444 3.512 ( 5.290 -5.290 2.926) 8.033 3.605 ( 8.033 -8.033 1.320) 11.436 5.659 ( -1.179 1.179 12.666) 12.775 6.411 ( 8.681 -8.681 12.497) 17.518 6.430 ( 11.416 -11.416 10.750) 19.396 7.130 ( 4.063 -4.063 -6.404) 8.604 7.215 ( 9.547 -9.547 -9.099) 16.282 9.230 ( 4.311 -4.311 -6.924) 9.225 9.278 ( 8.831 -8.831 -1.491) 12.577 10.402 ( -5.526 5.526 6.570) 10.210 10.427 ( -2.117 2.117 -0.837) 3.109 10.805 ( -5.746 5.746 11.357) 13.964 11.107 ( -2.469 2.469 12.008) 12.505 11.248 ( -3.997 3.997 8.588) 10.282 11.900 ( 0.645 -0.645 12.429) 12.462 12.216 ( 4.576 -4.576 0.619) 6.501 12.296 ( 4.268 -4.268 -4.180) 7.342 14.027 ( 14.338 -14.338 -20.901) 29.121 16.105 ( 10.169 -10.169 16.943) 22.223 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -2.083 3.375 -6.968) 8.018 2.463 ( 8.646 5.801 1.858) 10.576 3.030 ( 6.169 2.521 -13.554) 15.104 3.495 ( -4.866 -0.972 18.763) 19.408 4.358 ( 0.090 10.163 -3.941) 10.901 4.517 ( 3.979 8.102 0.498) 9.040 4.728 ( 4.789 0.926 -2.464) 5.465 5.410 ( -2.070 -4.747 -0.618) 5.215 7.653 ( 2.503 25.849 -0.279) 25.971 7.991 ( 5.043 14.314 -1.202) 15.224 8.451 ( 13.521 6.117 2.278) 15.014 8.598 ( 2.689 5.369 -2.611) 6.548 9.208 ( -6.537 -0.489 3.765) 7.560 9.415 ( -7.046 -11.663 -2.239) 13.809 9.654 ( -2.259 -15.925 -3.142) 16.388 9.910 ( -0.796 -0.296 10.082) 10.117 11.075 ( -0.487 1.996 -1.859) 2.771 11.155 ( 0.257 6.174 -7.520) 9.733 11.401 ( 4.624 21.672 7.421) 23.369 12.059 ( 0.715 8.492 -7.430) 11.306 12.310 ( -0.439 9.792 1.251) 9.881 12.873 ( -0.617 -1.645 5.055) 5.352 16.533 ( 10.551 15.607 -1.939) 18.938 16.923 ( 0.133 11.526 2.067) 11.710 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -6.168 6.658 -11.870) 14.943 2.662 ( 5.692 -0.586 -1.071) 5.822 3.164 ( 1.553 2.793 -1.520) 3.539 3.366 ( -3.088 -2.111 19.472) 19.828 4.496 ( -3.288 7.457 -6.677) 10.535 4.593 ( -4.288 2.863 -4.264) 6.691 4.905 ( -0.403 8.161 3.925) 9.065 5.317 ( 1.435 -3.812 -1.515) 4.346 8.102 ( -5.854 20.625 -4.289) 21.865 8.279 ( -3.619 12.553 0.194) 13.066 8.528 ( -13.942 6.741 -0.441) 15.492 8.747 ( -2.338 4.144 2.009) 5.165 9.062 ( 9.780 -9.874 -3.801) 14.408 9.205 ( 8.428 -12.404 -3.202) 15.334 9.473 ( -2.343 -0.632 8.969) 9.291 9.897 ( 2.221 -2.819 7.832) 8.615 11.029 ( -0.541 -0.619 -9.926) 9.960 11.097 ( -2.586 -2.841 -4.332) 5.790 11.921 ( -3.320 19.952 5.649) 21.000 12.341 ( 3.688 10.544 1.914) 11.333 12.425 ( -2.101 4.074 -0.682) 4.634 12.735 ( -3.369 -6.210 -0.831) 7.113 16.881 ( -6.784 15.165 1.567) 16.687 17.112 ( -3.759 9.877 -1.757) 10.713 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -0.000 -11.991 -7.705) 14.253 2.584 ( -0.000 -9.653 -7.022) 11.937 2.735 ( 0.000 9.973 -5.369) 11.327 3.710 ( -0.000 -6.428 3.524) 7.331 3.722 ( 0.000 -2.191 5.567) 5.982 3.898 ( -0.000 -11.518 -5.443) 12.739 4.742 ( -0.000 -18.525 -1.420) 18.579 5.638 ( -0.000 -7.711 5.290) 9.351 6.408 ( 0.000 -5.418 5.180) 7.496 7.267 ( -0.000 0.050 -5.194) 5.194 7.718 ( -0.000 -26.588 6.845) 27.455 8.284 ( -0.000 -15.096 -4.320) 15.702 9.119 ( 0.000 -0.538 0.571) 0.785 9.217 ( 0.000 4.810 -0.870) 4.888 9.828 ( 0.000 10.880 11.072) 15.523 10.123 ( 0.000 13.180 -5.894) 14.438 11.005 ( -0.000 -2.738 -8.021) 8.475 11.008 ( -0.000 -9.632 0.320) 9.638 11.084 ( 0.000 -2.407 4.266) 4.898 11.833 ( 0.000 -0.087 13.541) 13.541 11.870 ( 0.000 8.890 -3.810) 9.672 12.705 ( -0.000 -3.231 -3.278) 4.603 15.758 ( -0.000 -24.259 -6.132) 25.022 16.461 ( -0.000 -7.731 5.888) 9.718 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 2.298 -8.604 -10.106) 13.470 2.349 ( 2.094 -12.555 -14.695) 19.441 2.999 ( 6.648 5.648 -4.533) 9.831 3.389 ( -6.726 -8.012 -2.497) 10.755 3.708 ( 3.754 -10.739 13.415) 17.590 3.805 ( 12.445 -9.828 -7.627) 17.596 4.304 ( 1.299 -23.425 -5.014) 23.991 5.471 ( -0.747 -5.466 10.733) 12.068 6.442 ( 14.937 -7.256 6.467) 17.821 7.187 ( 2.836 -28.378 9.021) 29.912 7.361 ( 9.176 -2.050 -6.519) 11.441 7.971 ( 3.586 -17.666 -4.054) 18.476 9.368 ( 11.050 3.476 -3.905) 12.224 9.495 ( 21.230 6.342 -3.366) 22.411 9.954 ( -4.915 4.134 7.450) 9.836 10.276 ( -7.367 9.435 -2.816) 12.297 10.822 ( -7.446 -0.249 -0.351) 7.458 10.879 ( 1.995 -1.344 0.576) 2.474 11.020 ( -0.912 -8.494 4.799) 9.799 11.807 ( 1.757 -5.580 15.346) 16.424 12.134 ( 8.507 6.844 -1.757) 11.059 12.622 ( -0.939 -5.288 -3.518) 6.421 15.276 ( 7.832 -28.737 -10.712) 31.652 16.281 ( 2.822 -12.180 10.990) 16.646 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 3.744 -3.744 -9.551) 10.921 2.230 ( 9.961 -9.961 -19.191) 23.807 3.115 ( 2.552 -2.552 -16.947) 17.327 3.257 ( 0.194 -0.194 16.308) 16.310 3.623 ( 10.374 -10.374 5.653) 15.722 3.891 ( 7.748 -7.748 3.042) 11.372 3.993 ( 17.795 -17.795 -15.697) 29.660 5.415 ( 2.183 -2.183 13.417) 13.767 6.643 ( 13.528 -13.528 6.545) 20.220 6.799 ( 16.759 -16.759 10.095) 25.761 7.464 ( 6.134 -6.134 -7.978) 11.786 7.803 ( 12.373 -12.373 -2.544) 17.681 9.574 ( -0.741 0.741 -12.190) 12.235 9.850 ( -1.505 1.505 7.822) 8.106 9.925 ( 10.907 -10.907 -8.166) 17.454 10.295 ( -5.594 5.594 -1.147) 7.994 10.735 ( -0.352 0.352 2.753) 2.798 10.858 ( 3.667 -3.667 10.717) 11.906 10.939 ( -2.952 2.952 1.842) 4.564 11.719 ( 6.654 -6.654 19.067) 21.263 12.397 ( 4.403 -4.403 -0.151) 6.228 12.460 ( -0.005 0.005 -4.670) 4.670 15.051 ( 19.474 -19.474 -13.631) 30.728 16.168 ( 9.447 -9.447 13.111) 18.719 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -7.109 5.890 -8.746) 12.717 2.314 ( -5.704 5.265 14.543) 16.485 2.898 ( -6.676 4.033 17.642) 19.289 3.573 ( 2.700 0.108 -17.826) 18.029 4.316 ( -4.371 9.877 -1.258) 10.874 4.374 ( -8.735 9.577 0.188) 12.964 4.587 ( -9.789 2.078 6.309) 11.830 5.466 ( 3.208 -3.811 0.111) 4.983 7.540 ( -8.488 24.036 -0.866) 25.505 7.841 ( -9.332 12.649 3.929) 16.203 8.080 ( -20.999 7.385 -7.205) 23.396 8.479 ( -8.834 8.179 2.437) 12.283 9.291 ( 2.105 0.977 1.677) 2.863 9.659 ( 13.960 -10.168 0.599) 17.281 9.735 ( 5.281 -16.549 -3.638) 17.748 9.970 ( 5.653 -1.710 -4.748) 7.578 11.061 ( -3.379 13.000 0.783) 13.454 11.113 ( -2.667 1.438 4.596) 5.505 11.254 ( -9.396 14.599 -6.206) 18.437 12.101 ( 4.184 3.397 11.894) 13.058 12.295 ( -2.313 8.159 -3.342) 9.115 12.849 ( -2.971 1.098 -8.743) 9.299 16.205 ( -21.007 18.187 3.601) 28.018 16.857 ( -6.326 10.147 -4.012) 12.613 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -0.000 1.886 -11.574) 11.726 2.397 ( 0.000 8.407 -0.773) 8.442 2.589 ( 0.000 10.577 2.564) 10.883 3.135 ( 0.000 7.254 23.092) 24.205 3.867 ( -0.000 -1.062 -1.462) 1.807 4.486 ( -0.000 -0.301 -12.506) 12.510 4.918 ( 0.000 7.631 4.202) 8.712 5.724 ( 0.000 1.560 2.683) 3.104 6.531 ( -0.000 -3.355 0.426) 3.382 7.230 ( 0.000 4.949 -0.902) 5.030 8.260 ( 0.000 7.948 -1.406) 8.072 8.351 ( 0.000 6.945 2.522) 7.389 9.122 ( 0.000 -0.079 0.379) 0.387 9.253 ( -0.000 0.093 -0.230) 0.248 9.829 ( -0.000 -23.971 -2.190) 24.071 9.898 ( -0.000 1.850 -3.696) 4.134 10.936 ( 0.000 8.818 -1.596) 8.962 11.149 ( 0.000 1.395 -1.035) 1.737 11.248 ( -0.000 -1.663 -0.500) 1.737 11.621 ( 0.000 0.729 1.391) 1.570 11.764 ( 0.000 -6.844 7.617) 10.240 12.857 ( -0.000 0.280 -4.734) 4.743 15.968 ( 0.000 14.759 2.986) 15.058 16.685 ( -0.000 -2.750 -3.224) 4.237 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -5.653 -4.450 -9.364) 11.809 2.617 ( 0.432 9.188 -1.187) 9.275 2.799 ( 6.441 3.499 -0.270) 7.334 3.345 ( 8.395 3.132 15.201) 17.645 3.850 ( 4.491 -6.698 0.975) 8.123 4.398 ( 0.317 -6.995 -10.605) 12.708 4.893 ( -4.678 -2.603 2.290) 5.823 5.595 ( -7.942 -4.490 3.855) 9.904 6.656 ( 18.663 -5.579 1.145) 19.512 7.443 ( 12.140 2.721 -1.610) 12.545 8.147 ( 3.003 -19.561 2.121) 19.903 8.490 ( 1.933 1.929 -0.749) 2.832 9.244 ( -1.592 -4.136 -2.973) 5.337 9.453 ( 11.373 1.445 5.201) 12.589 9.560 ( 27.125 -2.842 2.819) 27.419 9.969 ( -7.172 9.906 -6.225) 13.723 10.765 ( -17.995 2.771 -5.908) 19.142 11.089 ( -5.561 -5.758 4.207) 9.043 11.361 ( 6.674 -1.474 -4.611) 8.245 11.662 ( 4.594 -2.188 11.341) 12.431 11.834 ( 9.140 6.500 -0.519) 11.228 12.864 ( 2.504 -3.182 -3.756) 5.523 16.147 ( 5.994 -3.087 0.698) 6.778 16.599 ( 1.869 -7.822 -1.202) 8.132 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -2.755 -4.232 -11.901) 12.928 2.714 ( -4.198 5.358 16.523) 17.870 2.973 ( 10.560 -4.551 -13.706) 17.890 3.552 ( 7.802 0.427 -4.537) 9.036 3.757 ( 7.185 -11.590 10.471) 17.193 4.242 ( 0.837 -10.559 -0.175) 10.594 4.784 ( 3.608 -5.075 -6.235) 8.812 5.362 ( -3.543 -5.413 7.215) 9.691 6.941 ( 24.231 -9.307 2.169) 26.047 7.676 ( 6.885 -16.112 2.972) 17.771 7.807 ( 14.437 -13.643 -3.017) 20.091 8.399 ( 3.398 -14.186 -0.508) 14.596 9.260 ( 0.882 9.256 0.250) 9.301 9.640 ( -0.460 7.343 3.881) 8.318 9.944 ( -11.846 10.696 -2.475) 16.151 10.364 ( 27.410 -6.054 -8.377) 29.294 10.525 ( 2.029 5.725 -1.361) 6.225 10.903 ( -2.929 -1.629 6.880) 7.653 11.250 ( -0.845 -8.371 -3.312) 9.042 11.799 ( 10.327 -7.920 10.410) 16.666 12.180 ( 10.082 8.962 -0.924) 13.521 12.785 ( -1.145 -6.742 -3.047) 7.486 16.107 ( 12.196 -17.319 -5.146) 21.798 16.469 ( 6.698 -12.797 4.959) 15.271 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 1.484 -1.484 -12.829) 12.999 2.717 ( -4.521 4.521 20.498) 21.472 3.024 ( 9.793 -9.793 -16.232) 21.338 3.591 ( 6.498 -6.498 -12.732) 15.701 3.794 ( 7.484 -7.484 11.911) 15.934 4.085 ( 6.473 -6.473 7.093) 11.581 4.790 ( 7.563 -7.563 -12.118) 16.163 5.271 ( 1.966 -1.966 11.057) 11.401 7.235 ( 17.724 -17.724 0.952) 25.084 7.326 ( 17.124 -17.124 6.474) 25.068 7.952 ( 10.350 -10.350 -9.143) 17.258 8.240 ( 11.033 -11.033 4.446) 16.225 9.506 ( -6.758 6.758 -1.926) 9.749 9.551 ( -5.410 5.410 2.679) 8.107 10.056 ( -8.897 8.897 -6.048) 13.960 10.203 ( -5.980 5.980 -0.536) 8.474 10.891 ( -0.623 0.623 1.899) 2.093 10.952 ( 3.301 -3.301 3.881) 6.071 11.166 ( 18.988 -18.988 -10.648) 28.888 11.746 ( 13.154 -13.154 17.045) 25.231 12.533 ( 0.084 -0.084 -3.907) 3.908 12.554 ( 2.878 -2.878 -0.406) 4.091 16.038 ( 18.248 -18.248 -8.923) 27.305 16.400 ( 13.000 -13.000 9.003) 20.471 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 0.000 25.838 -0.000) 25.838 1.813 ( 0.000 25.001 -0.000) 25.001 2.205 ( 0.000 0.900 -0.000) 0.900 2.612 ( 0.000 13.668 -0.000) 13.668 3.766 ( 0.000 6.580 -0.000) 6.580 3.966 ( 0.000 25.974 -0.000) 25.974 4.293 ( 0.000 19.444 -0.000) 19.444 5.728 ( -0.000 -4.662 0.000) 4.662 6.631 ( -0.000 -1.048 0.000) 1.048 6.934 ( 0.000 8.949 -0.000) 8.949 7.571 ( 0.000 24.310 -0.000) 24.310 7.824 ( 0.000 14.102 -0.000) 14.102 9.099 ( 0.000 6.511 -0.000) 6.511 9.116 ( 0.000 0.121 -0.000) 0.121 10.181 ( -0.000 -9.219 0.000) 9.219 10.800 ( 0.000 10.640 -0.000) 10.640 10.863 ( -0.000 -20.256 0.000) 20.256 10.869 ( -0.000 -8.181 0.000) 8.181 11.414 ( -0.000 -3.132 0.000) 3.132 11.727 ( -0.000 -4.721 0.000) 4.721 11.974 ( -0.000 -7.654 0.000) 7.654 12.747 ( 0.000 8.316 -0.000) 8.316 14.794 ( 0.000 38.750 -0.000) 38.750 16.785 ( -0.000 -1.821 0.000) 1.821 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -8.899 15.074 -0.000) 17.505 2.196 ( -2.866 5.220 -0.000) 5.955 2.335 ( 8.432 18.748 -0.000) 20.557 3.024 ( 21.794 4.324 0.000) 22.219 3.938 ( 6.811 3.062 0.000) 7.467 4.415 ( -2.393 17.490 -0.000) 17.653 4.588 ( -4.429 13.208 -0.000) 13.931 5.612 ( -4.919 -1.997 -0.000) 5.308 6.771 ( 15.795 -1.744 0.000) 15.891 7.217 ( 10.662 8.350 0.000) 13.543 8.048 ( 3.071 18.944 -0.000) 19.191 8.113 ( 2.598 13.665 -0.000) 13.910 9.248 ( 1.316 6.242 -0.000) 6.380 9.428 ( 27.629 2.219 0.000) 27.718 9.924 ( -5.383 -10.351 0.000) 11.667 10.357 ( -3.486 -25.485 0.000) 25.722 10.684 ( -10.692 2.534 -0.000) 10.988 11.085 ( 6.567 11.331 -0.000) 13.097 11.264 ( -6.719 -4.658 -0.000) 8.176 11.792 ( -3.053 -8.040 0.000) 8.600 11.819 ( 15.307 -3.516 0.000) 15.706 12.924 ( 4.476 3.735 0.000) 5.829 15.558 ( 7.555 28.781 -0.000) 29.756 16.757 ( 0.472 -0.126 0.000) 0.488 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -7.160 7.354 -0.000) 10.264 2.188 ( -4.439 3.096 -0.000) 5.412 2.911 ( 13.069 15.354 -0.000) 20.163 3.508 ( 20.831 -1.017 0.000) 20.856 4.101 ( 8.432 -4.096 0.000) 9.374 4.509 ( -5.069 0.776 -0.000) 5.128 4.687 ( -3.828 8.542 -0.000) 9.361 5.458 ( -6.249 -1.788 -0.000) 6.500 7.157 ( 23.174 -0.616 0.000) 23.182 7.650 ( 16.248 6.748 0.000) 17.593 8.372 ( 4.561 3.418 0.000) 5.700 8.431 ( 5.111 9.630 -0.000) 10.902 9.379 ( 6.469 0.136 0.000) 6.470 9.607 ( -8.314 -19.058 0.000) 20.792 9.632 ( -13.546 1.496 -0.000) 13.628 10.349 ( 36.969 1.506 0.000) 37.000 10.564 ( -7.734 5.105 -0.000) 9.267 10.992 ( -5.477 -8.712 0.000) 10.290 11.531 ( 12.103 13.523 -0.000) 18.148 11.551 ( -3.824 -7.533 0.000) 8.447 12.081 ( 15.131 -2.712 0.000) 15.372 13.018 ( 2.295 -2.057 0.000) 3.082 16.192 ( 12.547 14.105 -0.000) 18.878 16.802 ( 5.973 -2.616 0.000) 6.521 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( -4.170 3.553 -0.000) 5.478 2.159 ( -3.288 2.075 -0.000) 3.888 3.429 ( 12.476 10.199 0.000) 16.114 3.758 ( 12.769 -7.378 0.000) 14.747 4.083 ( 6.320 -9.978 0.000) 11.811 4.328 ( -4.932 -7.167 0.000) 8.700 4.874 ( 5.140 8.212 -0.000) 9.688 5.315 ( -3.274 -3.411 0.000) 4.728 7.559 ( 22.881 -6.258 0.000) 23.722 8.026 ( 12.110 -4.107 0.000) 12.788 8.361 ( 9.258 -10.497 0.000) 13.996 8.663 ( 5.511 -0.075 0.000) 5.511 9.146 ( -7.303 -4.452 -0.000) 8.553 9.431 ( -16.712 7.156 -0.000) 18.180 9.607 ( 11.229 5.834 0.000) 12.654 10.489 ( -9.823 -10.642 0.000) 14.482 10.602 ( -2.246 8.486 -0.000) 8.778 10.989 ( -0.233 -2.423 0.000) 2.435 11.603 ( 26.789 -3.088 0.000) 26.966 12.018 ( 13.283 5.640 0.000) 14.431 12.281 ( 9.939 -0.388 0.000) 9.946 12.915 ( -3.757 -6.916 0.000) 7.871 16.605 ( 15.804 -0.879 0.000) 15.828 16.848 ( 10.743 -10.253 0.000) 14.851 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -2.342 2.341 0.000) 3.311 2.148 ( -2.341 2.342 0.000) 3.311 3.747 ( 4.836 -6.279 0.000) 7.925 3.747 ( 6.279 -4.836 0.000) 7.925 4.099 ( 4.461 -6.756 0.000) 8.095 4.099 ( 6.756 -4.461 0.000) 8.095 5.141 ( -2.539 -4.673 0.000) 5.319 5.141 ( 4.673 2.539 0.000) 5.319 7.858 ( 6.137 -20.669 0.000) 21.561 7.858 ( 20.669 -6.137 0.000) 21.561 8.548 ( 4.824 -14.062 0.000) 14.866 8.548 ( 14.062 -4.824 0.000) 14.866 9.215 ( -15.288 3.871 -0.000) 15.771 9.215 ( -3.871 15.288 -0.000) 15.771 10.027 ( -7.659 -10.139 0.000) 12.707 10.027 ( 10.139 7.659 0.000) 12.707 10.789 ( -8.347 0.833 0.000) 8.388 10.789 ( -0.833 8.347 0.000) 8.388 12.045 ( 8.668 -17.073 0.000) 19.148 12.045 ( 17.073 -8.668 0.000) 19.148 12.609 ( -9.109 -9.720 0.000) 13.321 12.609 ( 9.720 9.109 0.000) 13.321 16.802 ( 11.573 -14.352 0.000) 18.437 16.802 ( 14.352 -11.573 0.000) 18.437 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.000 -0.686 -21.644) 21.655 1.299 ( -0.000 -15.713 -22.829) 27.714 2.024 ( -0.000 -31.863 -32.693) 45.652 3.209 ( 0.000 13.156 -3.678) 13.660 3.368 ( 0.000 -5.345 5.923) 7.978 3.449 ( -0.000 -1.867 0.140) 1.872 3.543 ( -0.000 -9.924 1.450) 10.030 5.673 ( 0.000 1.529 13.928) 14.012 6.224 ( 0.000 -3.696 10.044) 10.702 6.400 ( -0.000 -18.654 12.618) 22.521 7.033 ( -0.000 -1.267 -10.023) 10.103 7.165 ( -0.000 -12.947 -7.094) 14.763 9.104 ( 0.000 -0.195 0.701) 0.727 9.236 ( -0.000 -9.788 -5.076) 11.026 10.390 ( 0.000 8.076 1.861) 8.288 10.515 ( -0.000 -3.894 -1.368) 4.128 10.872 ( 0.000 15.586 17.167) 23.187 11.187 ( 0.000 0.089 10.608) 10.608 11.250 ( 0.000 3.690 12.281) 12.823 11.928 ( 0.000 -4.665 18.251) 18.838 12.115 ( -0.000 2.480 -7.563) 7.959 12.268 ( -0.000 -9.814 -3.355) 10.371 13.885 ( -0.000 -14.506 -23.815) 27.885 15.986 ( 0.000 -16.268 15.236) 22.289 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( -2.598 7.023 -8.330) 11.201 2.518 ( 7.997 -0.152 -8.010) 11.319 3.102 ( 4.477 4.492 -2.190) 6.710 3.448 ( -4.716 -3.576 20.150) 21.001 4.530 ( -0.172 6.745 -3.331) 7.525 4.615 ( 2.297 2.355 -2.096) 3.901 4.840 ( 6.389 8.961 -2.274) 11.238 5.331 ( -2.523 -3.618 -0.149) 4.413 8.146 ( 2.630 23.282 -1.382) 23.470 8.251 ( 5.432 12.095 -0.144) 13.260 8.564 ( 15.108 4.499 1.892) 15.877 8.691 ( 0.685 3.529 -3.423) 4.964 9.119 ( -11.828 -10.366 1.666) 15.815 9.147 ( -3.944 -12.765 -6.953) 15.061 9.498 ( 0.005 0.954 9.247) 9.296 9.884 ( -1.200 -3.509 7.051) 7.967 11.039 ( -0.647 -1.690 -6.194) 6.452 11.155 ( -2.574 -2.676 -2.129) 4.280 11.867 ( 8.049 19.247 1.175) 20.895 12.264 ( 3.865 10.956 -5.099) 12.688 12.448 ( -0.050 3.943 1.610) 4.259 12.802 ( -3.025 -5.238 5.171) 7.958 16.852 ( 9.149 15.536 -1.339) 18.080 17.145 ( 1.037 9.492 1.518) 9.669 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( -6.618 6.618 -13.151) 16.142 2.598 ( 5.403 -5.403 -9.345) 12.071 3.229 ( -2.425 2.425 9.503) 10.103 3.318 ( 1.590 -1.590 16.837) 16.986 4.601 ( -2.987 2.987 -5.356) 6.822 4.636 ( -1.473 1.473 -4.281) 4.761 5.055 ( -5.373 5.373 2.416) 7.973 5.236 ( 3.712 -3.712 -1.279) 5.403 8.403 ( -10.475 10.475 -3.564) 15.237 8.542 ( -9.884 9.884 -6.183) 15.284 8.661 ( -7.450 7.450 5.343) 11.813 8.769 ( 2.677 -2.677 2.243) 4.401 8.858 ( 7.990 -7.990 -3.467) 11.820 8.959 ( 10.870 -10.870 -3.641) 15.797 9.551 ( -5.888 5.888 9.172) 12.388 9.804 ( 5.564 -5.564 9.172) 12.085 11.037 ( -0.465 0.465 -10.286) 10.307 11.053 ( 0.495 -0.495 -4.560) 4.614 12.212 ( -8.845 8.845 4.942) 13.450 12.444 ( 1.692 -1.692 0.414) 2.428 12.502 ( -3.680 3.680 3.166) 6.091 12.618 ( 2.718 -2.718 -2.780) 4.744 17.126 ( -7.876 7.876 1.158) 11.199 17.235 ( -2.348 2.348 -1.254) 3.550 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.000 -8.688 -13.667) 16.195 2.333 ( -0.000 -15.057 -11.883) 19.181 2.921 ( 0.000 8.626 -4.744) 9.845 3.558 ( -0.000 -8.658 5.712) 10.372 3.571 ( -0.000 -14.745 -22.076) 26.547 3.679 ( 0.000 -8.765 16.119) 18.348 4.296 ( -0.000 -24.866 -3.433) 25.102 5.481 ( 0.000 -7.344 11.145) 13.347 6.285 ( 0.000 -6.762 6.852) 9.627 7.161 ( -0.000 -28.555 9.632) 30.136 7.259 ( -0.000 -0.814 -6.963) 7.011 7.937 ( -0.000 -18.287 -5.117) 18.990 9.106 ( 0.000 -0.679 0.845) 1.084 9.402 ( 0.000 12.713 -5.964) 14.043 10.000 ( 0.000 4.982 8.039) 9.458 10.371 ( 0.000 10.689 -2.837) 11.059 10.814 ( -0.000 -9.225 -0.526) 9.240 10.929 ( -0.000 -3.062 -1.870) 3.588 11.042 ( 0.000 -1.882 6.389) 6.661 11.796 ( 0.000 -4.361 18.199) 18.714 12.035 ( 0.000 7.531 -4.667) 8.860 12.630 ( -0.000 -4.490 -3.806) 5.886 15.198 ( -0.000 -29.983 -10.896) 31.902 16.255 ( 0.000 -12.654 11.364) 17.008 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 1.375 -1.293 -16.507) 16.614 2.070 ( 5.633 -14.340 -17.819) 23.556 3.072 ( 1.234 -2.448 -10.077) 10.443 3.226 ( 3.332 -5.207 3.018) 6.879 3.459 ( 5.850 -13.383 2.386) 14.799 3.621 ( 11.622 -8.525 -4.713) 15.164 3.847 ( 2.453 -20.066 -2.396) 20.357 5.379 ( 1.347 -3.609 16.704) 17.142 6.306 ( 14.734 -6.092 8.032) 17.852 6.644 ( 3.287 -25.307 10.022) 27.417 7.323 ( 7.218 -1.831 -7.739) 10.740 7.632 ( 4.764 -15.817 -5.329) 17.357 9.356 ( 21.688 -1.849 -2.833) 21.950 9.638 ( 4.186 -2.894 -11.977) 13.013 10.003 ( -4.010 7.150 8.581) 11.867 10.415 ( -7.629 3.855 -1.152) 8.625 10.717 ( 2.977 -4.105 0.572) 5.103 10.888 ( -4.926 -3.666 9.817) 11.580 10.988 ( -1.592 6.290 5.980) 8.824 11.654 ( 0.344 -8.408 20.374) 22.044 12.246 ( 7.277 4.145 -3.404) 9.040 12.500 ( -1.374 -7.006 -3.325) 7.876 14.756 ( 9.988 -21.832 -16.376) 29.062 16.025 ( 4.789 -12.868 14.710) 20.122 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -5.775 5.775 -5.424) 9.804 2.395 ( -3.588 3.588 18.206) 18.900 2.998 ( -5.590 5.590 9.195) 12.126 3.534 ( 3.529 -3.529 -20.322) 20.926 4.490 ( -5.883 5.883 -0.766) 8.355 4.516 ( -5.680 5.680 0.311) 8.038 4.690 ( -7.616 7.616 7.126) 12.914 5.395 ( 3.497 -3.497 0.395) 4.962 7.962 ( -16.233 16.233 0.315) 22.960 8.083 ( -11.632 11.632 4.564) 17.071 8.259 ( -11.719 11.719 -7.560) 18.216 8.625 ( -5.851 5.851 2.309) 8.591 9.264 ( 5.282 -5.282 8.749) 11.505 9.395 ( 14.202 -14.202 -2.006) 20.185 9.521 ( 4.643 -4.643 -8.450) 10.701 9.928 ( 2.589 -2.589 -5.794) 6.854 11.059 ( 1.389 -1.389 3.716) 4.203 11.179 ( -0.501 0.501 -2.279) 2.387 11.626 ( -16.133 16.133 1.794) 22.886 12.181 ( -4.398 4.398 10.295) 12.028 12.413 ( -3.759 3.759 -3.188) 6.199 12.846 ( 1.296 -1.296 -8.310) 8.510 16.572 ( -17.574 17.574 2.520) 24.981 17.050 ( -8.162 8.162 -2.965) 11.918 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -0.000 -5.618 -12.801) 13.979 2.607 ( 0.000 10.099 -4.160) 10.922 2.720 ( 0.000 2.587 -0.389) 2.616 3.264 ( 0.000 5.534 23.955) 24.585 3.801 ( -0.000 -5.510 -0.049) 5.510 4.396 ( -0.000 -7.982 -13.508) 15.691 4.949 ( 0.000 -4.346 3.556) 5.615 5.697 ( -0.000 -5.144 3.110) 6.012 6.444 ( -0.000 -5.350 2.179) 5.777 7.312 ( 0.000 3.207 -2.530) 4.084 8.117 ( -0.000 -19.788 2.191) 19.909 8.475 ( 0.000 2.776 -0.895) 2.916 9.117 ( 0.000 -0.421 0.509) 0.660 9.268 ( -0.000 -4.196 -2.620) 4.947 9.473 ( 0.000 -2.246 7.681) 8.003 10.043 ( 0.000 10.255 -7.599) 12.764 11.108 ( -0.000 -3.836 -0.230) 3.843 11.112 ( 0.000 7.342 -4.738) 8.738 11.161 ( -0.000 -7.097 1.665) 7.290 11.633 ( 0.000 -6.026 10.508) 12.113 11.734 ( 0.000 9.080 -1.255) 9.167 12.833 ( -0.000 -2.297 -3.775) 4.419 16.087 ( -0.000 -3.189 1.047) 3.357 16.584 ( -0.000 -7.716 -1.619) 7.884 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -4.129 -5.514 -16.476) 17.859 2.766 ( 1.165 3.625 -5.965) 7.077 2.788 ( 5.438 -2.227 6.139) 8.498 3.402 ( 5.705 2.614 12.345) 13.849 3.672 ( 2.029 -11.034 3.379) 11.717 4.213 ( 1.804 -11.116 -9.062) 14.455 4.751 ( 0.036 -11.492 -2.350) 11.730 5.451 ( -5.010 -9.759 6.886) 12.952 6.513 ( 17.398 -8.384 2.578) 19.484 7.473 ( 10.561 0.312 -2.815) 10.934 7.643 ( 3.635 -28.844 3.415) 29.272 8.357 ( 0.926 -14.182 -1.850) 14.332 9.242 ( 0.857 7.286 -0.413) 7.348 9.508 ( 36.172 -0.782 -0.842) 36.191 9.650 ( 0.458 11.394 5.766) 12.778 10.171 ( -8.310 9.784 -5.596) 14.003 10.800 ( -15.026 0.966 -3.116) 15.376 10.967 ( -3.257 -6.189 3.420) 7.785 11.246 ( 2.757 -9.001 -4.809) 10.571 11.616 ( 7.295 -3.951 13.110) 15.514 12.003 ( 7.067 9.364 -1.330) 11.807 12.785 ( 0.722 -4.544 -3.084) 5.539 15.919 ( 6.522 -18.551 -3.963) 20.060 16.388 ( 1.917 -13.416 3.597) 14.022 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -1.725 -2.394 -17.848) 18.091 2.796 ( 0.325 -0.909 -3.068) 3.216 2.825 ( 6.159 -5.464 7.691) 11.267 3.466 ( 4.790 -11.478 -2.251) 12.639 3.612 ( 10.145 -0.708 5.969) 11.792 4.015 ( 1.711 -11.531 2.179) 11.859 4.613 ( 9.451 -11.841 -13.146) 20.059 5.236 ( 1.274 -6.932 12.940) 14.735 6.750 ( 24.325 -9.426 2.994) 26.258 7.146 ( 6.515 -28.840 4.850) 29.962 7.707 ( 13.287 -3.486 -6.051) 15.010 8.086 ( 4.745 -15.959 1.259) 16.697 9.506 ( 1.361 14.279 -1.513) 14.423 9.756 ( -8.836 3.675 0.015) 9.570 10.160 ( -2.430 9.736 -2.381) 10.314 10.246 ( 20.800 -4.603 -5.815) 22.082 10.624 ( 2.923 4.047 3.061) 5.856 10.894 ( 0.684 -0.102 2.132) 2.241 11.028 ( 0.384 -14.795 -5.122) 15.662 11.555 ( 6.260 -14.740 17.604) 23.798 12.350 ( 9.701 7.439 -1.533) 12.321 12.642 ( -3.385 -7.619 -2.404) 8.677 15.708 ( 14.293 -20.930 -10.529) 27.445 16.182 ( 8.279 -15.298 10.317) 20.224 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 0.000 15.425 -0.000) 15.425 2.253 ( 0.000 19.035 -0.000) 19.035 2.268 ( 0.000 9.397 -0.000) 9.397 2.755 ( 0.000 2.907 -0.000) 2.907 3.866 ( 0.000 3.128 -0.000) 3.128 4.441 ( 0.000 18.358 -0.000) 18.358 4.639 ( 0.000 14.679 -0.000) 14.679 5.669 ( -0.000 -0.719 0.000) 0.719 6.595 ( -0.000 -2.621 0.000) 2.621 7.104 ( 0.000 7.864 -0.000) 7.864 8.019 ( 0.000 19.537 -0.000) 19.537 8.090 ( 0.000 12.497 -0.000) 12.497 9.118 ( 0.000 0.070 -0.000) 0.070 9.234 ( 0.000 5.314 -0.000) 5.314 9.982 ( -0.000 -8.713 0.000) 8.713 10.397 ( -0.000 -26.296 0.000) 26.296 10.822 ( 0.000 3.062 -0.000) 3.062 11.016 ( 0.000 10.361 -0.000) 10.361 11.343 ( -0.000 -4.069 0.000) 4.069 11.634 ( -0.000 -4.139 0.000) 4.139 11.824 ( -0.000 -7.435 0.000) 7.435 12.872 ( 0.000 4.035 -0.000) 4.035 15.484 ( 0.000 29.636 -0.000) 29.636 16.756 ( -0.000 -1.203 0.000) 1.203 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -3.866 3.622 -0.000) 5.298 2.352 ( -11.609 8.295 -0.000) 14.268 2.694 ( 8.077 16.385 -0.000) 18.267 3.080 ( 21.091 1.336 0.000) 21.133 3.948 ( 6.161 -2.209 0.000) 6.545 4.597 ( -3.416 1.263 -0.000) 3.642 4.792 ( -5.451 7.044 -0.000) 8.907 5.599 ( -7.358 -0.313 -0.000) 7.365 6.731 ( 18.188 -2.677 0.000) 18.384 7.364 ( 11.428 6.183 0.000) 12.994 8.302 ( 2.392 3.863 -0.000) 4.544 8.349 ( 2.889 10.167 -0.000) 10.569 9.283 ( 3.005 -1.501 0.000) 3.359 9.462 ( 28.740 0.509 0.000) 28.744 9.834 ( 1.576 -25.498 0.000) 25.546 9.861 ( -8.400 5.120 -0.000) 9.837 10.767 ( -12.207 5.070 -0.000) 13.218 11.156 ( -8.444 -6.186 -0.000) 10.467 11.310 ( 10.099 10.295 -0.000) 14.421 11.639 ( -3.580 -7.434 0.000) 8.251 11.774 ( 14.289 -0.260 0.000) 14.291 12.951 ( 3.696 -0.819 0.000) 3.786 16.002 ( 6.446 15.033 -0.000) 16.356 16.732 ( 1.586 -2.986 0.000) 3.381 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -4.917 2.358 -0.000) 5.453 2.272 ( -7.382 3.501 -0.000) 8.170 3.181 ( 11.904 11.636 0.000) 16.646 3.445 ( 17.993 -5.380 0.000) 18.781 3.958 ( 6.139 -9.835 0.000) 11.593 4.431 ( -5.043 -7.565 0.000) 9.092 4.822 ( -0.049 4.653 -0.000) 4.653 5.404 ( -5.943 -4.257 -0.000) 7.310 7.088 ( 23.907 -6.460 0.000) 24.764 7.740 ( 15.526 2.028 0.000) 15.657 8.215 ( 5.761 -18.012 0.000) 18.911 8.561 ( 4.425 1.264 0.000) 4.602 9.263 ( -4.380 -11.565 0.000) 12.366 9.423 ( 6.060 6.829 -0.000) 9.130 9.776 ( -16.048 9.456 -0.000) 18.627 10.400 ( 40.318 2.675 0.000) 40.407 10.678 ( -5.811 6.053 -0.000) 8.391 10.794 ( -8.145 -10.655 0.000) 13.411 11.416 ( -3.355 -6.273 0.000) 7.114 11.746 ( 14.064 5.557 0.000) 15.122 12.057 ( 11.977 2.021 0.000) 12.146 12.943 ( 0.725 -5.266 0.000) 5.315 16.322 ( 12.098 -1.109 0.000) 12.148 16.680 ( 5.730 -9.857 0.000) 11.402 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -3.286 2.231 -0.000) 3.972 2.211 ( -4.026 2.027 -0.000) 4.508 3.556 ( 9.917 0.311 0.000) 9.922 3.586 ( 12.439 -9.481 0.000) 15.640 3.902 ( 9.584 -5.688 0.000) 11.145 4.145 ( -4.496 -10.924 0.000) 11.813 4.995 ( 7.330 3.875 0.000) 8.291 5.211 ( -2.735 -7.185 0.000) 7.688 7.406 ( 24.196 -8.358 0.000) 25.598 7.747 ( 5.341 -22.239 0.000) 22.871 8.204 ( 18.401 -5.109 0.000) 19.097 8.470 ( 4.061 -16.021 0.000) 16.528 9.256 ( -0.699 11.956 -0.000) 11.976 9.510 ( -12.631 1.618 -0.000) 12.734 9.838 ( 4.034 15.500 -0.000) 16.016 10.291 ( -15.274 -8.720 -0.000) 17.588 10.775 ( 0.050 8.347 -0.000) 8.347 10.937 ( -0.257 -2.596 0.000) 2.609 11.527 ( 28.945 -4.574 0.000) 29.305 11.889 ( 9.453 -16.407 0.000) 18.935 12.403 ( 10.752 9.211 0.000) 14.158 12.756 ( -5.272 -8.897 0.000) 10.342 16.472 ( 16.665 -11.327 0.000) 20.150 16.577 ( 10.909 -16.516 0.000) 19.793 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -0.000 -0.000 -26.550) 26.550 1.128 ( -0.000 -0.000 -26.550) 26.550 1.643 ( -0.000 -0.000 -40.182) 40.182 3.312 ( 0.000 0.000 6.031) 6.031 3.312 ( 0.000 0.000 6.031) 6.031 3.450 ( -0.000 -0.000 -0.485) 0.485 3.509 ( 0.000 0.000 4.641) 4.641 5.692 ( 0.000 0.000 15.127) 15.127 6.185 ( 0.000 0.000 10.206) 10.206 6.185 ( 0.000 0.000 10.206) 10.206 7.020 ( -0.000 -0.000 -10.287) 10.287 7.020 ( -0.000 -0.000 -10.287) 10.287 9.102 ( 0.000 0.000 0.779) 0.779 9.102 ( 0.000 0.000 0.779) 0.779 10.476 ( -0.000 -0.000 -1.521) 1.521 10.476 ( -0.000 -0.000 -1.521) 1.521 11.163 ( 0.000 0.000 27.626) 27.626 11.188 ( 0.000 0.000 10.997) 10.997 11.188 ( 0.000 0.000 10.997) 10.997 11.895 ( 0.000 0.000 19.004) 19.004 12.140 ( -0.000 -0.000 -7.733) 7.733 12.140 ( -0.000 -0.000 -7.733) 7.733 13.745 ( -0.000 -0.000 -27.147) 27.147 15.782 ( 0.000 0.000 7.765) 7.765 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 2.575 2.575 -7.257) 8.119 2.483 ( 0.717 0.717 -15.946) 15.978 3.193 ( 4.300 4.300 7.607) 9.739 3.364 ( -4.478 -4.478 18.286) 19.351 4.615 ( 1.643 1.643 -3.975) 4.605 4.644 ( 0.700 0.700 -3.521) 3.657 5.018 ( 7.743 7.743 -1.282) 11.025 5.253 ( -4.132 -4.132 0.488) 5.863 8.465 ( 8.746 8.746 2.171) 12.558 8.555 ( 10.795 10.795 -4.889) 16.030 8.598 ( 4.833 4.833 -0.938) 6.899 8.728 ( 0.053 0.053 -1.846) 1.848 8.917 ( -9.175 -9.175 2.415) 13.199 8.919 ( -8.272 -8.272 -6.330) 13.302 9.580 ( 4.468 4.468 10.732) 12.454 9.783 ( -4.934 -4.934 7.744) 10.424 11.025 ( 0.217 0.217 -7.065) 7.072 11.095 ( -3.018 -3.018 -5.162) 6.698 12.169 ( 11.295 11.295 1.271) 16.025 12.445 ( 6.699 6.699 -2.674) 9.844 12.462 ( -2.315 -2.315 2.079) 3.878 12.683 ( -5.932 -5.932 3.701) 9.170 17.107 ( 8.835 8.835 -0.848) 12.523 17.256 ( 1.227 1.227 0.925) 1.966 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -0.000 -0.135 -19.954) 19.955 2.013 ( -0.000 -16.276 -16.385) 23.095 3.060 ( -0.000 1.135 -4.658) 4.794 3.184 ( -0.000 -19.242 -16.713) 25.486 3.380 ( 0.000 -8.743 7.141) 11.289 3.525 ( -0.000 -6.629 2.356) 7.035 3.825 ( -0.000 -20.721 -1.532) 20.778 5.365 ( 0.000 -4.113 17.922) 18.388 6.150 ( 0.000 -6.424 7.738) 10.057 6.614 ( -0.000 -25.613 10.548) 27.700 7.239 ( -0.000 -1.127 -8.124) 8.201 7.590 ( -0.000 -16.101 -6.240) 17.268 9.093 ( 0.000 -0.611 1.142) 1.295 9.606 ( -0.000 -0.227 -13.278) 13.280 10.036 ( 0.000 5.182 9.630) 10.936 10.536 ( 0.000 6.650 -0.370) 6.660 10.653 ( -0.000 -6.775 -1.531) 6.946 10.945 ( 0.000 4.199 8.543) 9.520 11.010 ( 0.000 -1.374 8.283) 8.396 11.660 ( 0.000 -8.396 21.626) 23.199 12.164 ( -0.000 5.339 -5.239) 7.480 12.512 ( -0.000 -7.544 -3.435) 8.289 14.656 ( -0.000 -22.534 -17.181) 28.337 15.978 ( 0.000 -14.603 15.019) 20.948 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -2.204 2.204 -20.715) 20.949 1.824 ( 9.415 -9.415 -20.293) 24.271 2.822 ( 15.873 -15.873 -20.786) 30.593 3.224 ( 1.453 -1.453 10.867) 11.059 3.261 ( 4.162 -4.162 -4.600) 7.471 3.476 ( 5.022 -5.022 -2.052) 7.393 3.580 ( 6.890 -6.890 1.679) 9.887 5.328 ( 1.541 -1.541 21.213) 21.325 6.198 ( 8.752 -8.752 9.053) 15.334 6.232 ( 10.850 -10.850 9.178) 17.880 7.280 ( 3.252 -3.252 -8.170) 9.375 7.378 ( 8.104 -8.104 -7.293) 13.584 9.306 ( 11.123 -11.123 -1.428) 15.795 9.345 ( 10.296 -10.296 -4.656) 15.287 10.254 ( -10.601 10.601 5.979) 16.140 10.449 ( -3.014 3.014 -1.231) 4.436 10.693 ( 0.815 -0.815 1.596) 1.969 10.881 ( -3.591 3.591 10.792) 11.927 11.067 ( -0.458 0.458 9.470) 9.493 11.534 ( 2.795 -2.795 21.662) 22.020 12.284 ( 1.196 -1.196 -4.985) 5.264 12.374 ( 3.812 -3.812 -3.441) 6.396 14.437 ( 10.370 -10.370 -20.710) 25.377 15.802 ( 8.619 -8.619 14.888) 19.241 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -0.000 -6.419 -19.471) 20.501 2.694 ( -0.000 -5.072 -3.960) 6.435 2.779 ( 0.000 7.206 1.887) 7.449 3.348 ( 0.000 2.747 20.511) 20.694 3.654 ( -0.000 -8.989 2.041) 9.217 4.191 ( -0.000 -12.224 -13.473) 18.192 4.756 ( -0.000 -14.634 -0.244) 14.636 5.516 ( -0.000 -12.508 6.205) 13.962 6.321 ( -0.000 -6.883 3.344) 7.652 7.358 ( -0.000 1.525 -3.653) 3.958 7.609 ( -0.000 -29.179 3.997) 29.451 8.353 ( -0.000 -14.243 -2.535) 14.467 9.105 ( 0.000 -0.765 0.678) 1.022 9.236 ( 0.000 6.719 -0.804) 6.766 9.654 ( 0.000 13.062 6.282) 14.494 10.258 ( 0.000 10.696 -6.916) 12.737 10.994 ( -0.000 -8.549 1.170) 8.629 11.026 ( -0.000 -4.657 1.367) 4.854 11.159 ( -0.000 -3.564 -7.350) 8.168 11.540 ( 0.000 -3.655 14.550) 15.002 11.927 ( 0.000 9.676 -2.051) 9.891 12.775 ( -0.000 -3.484 -3.011) 4.605 15.854 ( -0.000 -19.089 -3.387) 19.387 16.373 ( -0.000 -13.589 3.003) 13.917 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -2.993 -3.256 -22.003) 22.443 2.622 ( 8.109 -10.568 -11.399) 17.532 2.871 ( -2.207 3.766 14.550) 15.190 3.416 ( 2.553 -11.458 12.522) 17.164 3.447 ( 3.424 -1.253 -1.092) 3.806 3.974 ( 2.862 -12.524 -6.436) 14.369 4.450 ( 6.013 -18.183 -10.103) 21.653 5.227 ( -0.277 -12.097 13.209) 17.913 6.340 ( 15.666 -8.614 3.710) 18.258 7.045 ( 3.462 -29.851 5.150) 30.490 7.472 ( 9.246 -0.666 -4.404) 10.263 8.029 ( 1.351 -17.140 -1.821) 17.290 9.424 ( 19.404 2.581 -2.115) 19.689 9.544 ( 16.591 11.887 -1.624) 20.475 9.867 ( -2.888 8.541 2.213) 9.284 10.342 ( -9.126 7.095 -3.266) 12.013 10.807 ( -10.856 -1.220 1.871) 11.084 10.867 ( 2.240 -2.408 0.713) 3.365 11.011 ( 1.206 -15.042 -4.510) 15.750 11.469 ( 2.950 -10.505 17.255) 20.415 12.178 ( 6.854 7.933 -1.996) 10.672 12.683 ( -1.009 -5.854 -2.250) 6.352 15.484 ( 7.968 -23.043 -9.978) 26.344 16.076 ( 2.769 -17.344 9.626) 20.029 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -1.165 1.165 -21.828) 21.890 2.596 ( 11.127 -11.127 -16.417) 22.741 2.877 ( -3.268 3.268 20.642) 21.153 3.242 ( 9.334 -9.334 6.964) 14.925 3.576 ( 4.519 -4.519 -4.885) 8.044 3.821 ( 6.999 -6.999 4.419) 10.839 4.336 ( 15.072 -15.072 -19.081) 28.608 5.101 ( 6.316 -6.316 18.283) 20.348 6.553 ( 15.347 -15.347 2.546) 21.853 6.632 ( 16.623 -16.623 6.648) 24.430 7.618 ( 6.520 -6.520 -7.468) 11.866 7.813 ( 9.888 -9.888 1.610) 14.076 9.766 ( -2.739 2.739 -6.514) 7.579 9.778 ( -4.313 4.313 -0.251) 6.104 10.103 ( 13.246 -13.246 -9.045) 20.803 10.303 ( -1.827 1.827 0.845) 2.718 10.685 ( -0.462 0.462 2.349) 2.438 10.689 ( 5.539 -5.539 5.679) 9.675 10.919 ( 0.362 -0.362 -0.714) 0.878 11.324 ( 6.992 -6.992 19.485) 21.851 12.439 ( 2.471 -2.471 -3.114) 4.680 12.511 ( 1.359 -1.359 -0.697) 2.044 15.331 ( 16.227 -16.227 -14.863) 27.342 15.904 ( 11.640 -11.640 14.001) 21.610 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 0.000 3.790 -0.000) 3.790 2.562 ( 0.000 11.912 -0.000) 11.912 2.611 ( 0.000 16.767 -0.000) 16.767 2.770 ( -0.000 -0.998 0.000) 0.998 3.882 ( -0.000 -1.576 0.000) 1.576 4.632 ( 0.000 1.355 -0.000) 1.355 4.855 ( 0.000 6.694 -0.000) 6.694 5.692 ( 0.000 1.616 -0.000) 1.616 6.525 ( -0.000 -4.390 0.000) 4.390 7.242 ( 0.000 5.920 -0.000) 5.920 8.278 ( 0.000 3.751 -0.000) 3.751 8.320 ( 0.000 10.571 -0.000) 10.571 9.117 ( -0.000 -0.144 0.000) 0.144 9.254 ( -0.000 -1.289 0.000) 1.289 9.846 ( -0.000 -28.030 0.000) 28.030 9.946 ( 0.000 5.762 -0.000) 5.762 10.959 ( 0.000 9.709 -0.000) 9.709 11.160 ( 0.000 2.505 -0.000) 2.505 11.252 ( -0.000 -5.095 0.000) 5.095 11.607 ( 0.000 2.889 -0.000) 2.889 11.675 ( -0.000 -7.638 0.000) 7.638 12.907 ( -0.000 -0.301 0.000) 0.301 15.938 ( 0.000 15.305 -0.000) 15.305 16.719 ( -0.000 -3.181 0.000) 3.181 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -4.090 2.502 -0.000) 4.794 2.456 ( -11.271 2.447 -0.000) 11.533 2.982 ( 7.437 12.533 -0.000) 14.574 3.071 ( 18.828 -2.386 0.000) 18.979 3.849 ( 4.378 -7.587 0.000) 8.760 4.516 ( -3.229 -8.108 0.000) 8.727 4.860 ( -2.846 -0.329 -0.000) 2.865 5.551 ( -8.296 -5.389 -0.000) 9.893 6.645 ( 19.255 -6.300 0.000) 20.259 7.460 ( 11.346 3.442 0.000) 11.857 8.126 ( 3.105 -20.201 0.000) 20.439 8.497 ( 1.832 2.933 -0.000) 3.458 9.316 ( 0.040 -14.129 0.000) 14.129 9.349 ( 1.763 9.200 -0.000) 9.368 9.541 ( 35.739 -2.204 0.000) 35.806 10.038 ( -9.366 10.462 -0.000) 14.042 10.851 ( -11.850 2.783 -0.000) 12.173 11.023 ( -10.624 -6.969 -0.000) 12.705 11.455 ( 15.314 3.613 0.000) 15.735 11.491 ( -2.694 -7.566 0.000) 8.032 11.840 ( 8.791 6.990 0.000) 11.231 12.904 ( 2.498 -3.609 0.000) 4.389 16.137 ( 6.346 -1.527 0.000) 6.527 16.614 ( 1.439 -9.310 0.000) 9.421 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -4.799 1.785 -0.000) 5.121 2.313 ( -6.333 1.010 -0.000) 6.413 3.300 ( 15.720 -8.866 0.000) 18.048 3.356 ( 9.827 4.686 0.000) 10.887 3.742 ( 6.153 -10.223 0.000) 11.932 4.236 ( -4.272 -11.643 0.000) 12.402 4.864 ( 5.495 -0.426 0.000) 5.511 5.272 ( -3.853 -9.242 0.000) 10.013 6.919 ( 24.086 -9.859 0.000) 26.025 7.640 ( 5.544 -20.051 0.000) 20.803 7.845 ( 16.696 -8.895 0.000) 18.918 8.403 ( 2.458 -15.231 0.000) 15.428 9.256 ( 0.432 9.225 -0.000) 9.235 9.603 ( 0.761 9.592 -0.000) 9.622 9.971 ( -14.113 10.251 -0.000) 17.443 10.423 ( 46.101 -1.907 0.000) 46.141 10.608 ( -15.789 -6.072 -0.000) 16.917 10.793 ( -2.063 5.188 -0.000) 5.583 11.292 ( -1.811 -6.376 0.000) 6.629 11.678 ( 11.564 -11.725 0.000) 16.468 12.191 ( 10.230 9.328 0.000) 13.844 12.818 ( -1.187 -7.069 0.000) 7.168 16.168 ( 13.335 -13.248 0.000) 18.797 16.411 ( 5.404 -16.947 0.000) 17.787 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -2.821 2.813 0.000) 3.984 2.253 ( -2.813 2.821 0.000) 3.984 3.402 ( 10.496 -11.056 0.000) 15.244 3.402 ( 11.056 -10.496 0.000) 15.244 3.907 ( -0.402 -9.287 0.000) 9.296 3.907 ( 9.287 0.402 0.000) 9.296 5.035 ( 2.742 -6.984 0.000) 7.503 5.035 ( 6.984 -2.742 0.000) 7.503 7.243 ( 8.097 -26.698 0.000) 27.899 7.243 ( 26.698 -8.097 0.000) 27.899 8.119 ( 5.836 -15.913 0.000) 16.949 8.119 ( 15.913 -5.836 0.000) 16.949 9.525 ( -13.880 0.150 -0.000) 13.881 9.525 ( -0.150 13.880 -0.000) 13.881 10.164 ( -15.590 -2.641 0.000) 15.812 10.164 ( 2.641 15.590 0.000) 15.812 10.892 ( 0.093 -1.231 0.000) 1.235 10.892 ( 1.231 -0.093 0.000) 1.235 11.422 ( 10.542 -23.401 0.000) 25.666 11.422 ( 23.401 -10.542 0.000) 25.666 12.567 ( -6.727 -9.992 0.000) 12.045 12.567 ( 9.992 6.727 0.000) 12.045 16.219 ( 14.555 -16.563 0.000) 22.050 16.219 ( 16.563 -14.555 0.000) 22.050 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.000 4.409 -22.638) 23.064 1.727 ( -0.000 -11.327 -20.338) 23.279 2.642 ( -0.000 -22.938 -28.409) 36.514 3.183 ( 0.000 1.265 4.788) 4.952 3.231 ( 0.000 -5.673 7.888) 9.716 3.442 ( -0.000 -1.151 -1.590) 1.963 3.520 ( -0.000 -9.307 1.278) 9.394 5.314 ( 0.000 -1.297 22.873) 22.910 6.044 ( 0.000 -3.969 8.107) 9.026 6.181 ( -0.000 -16.754 9.524) 19.272 7.219 ( -0.000 -0.785 -8.776) 8.811 7.320 ( -0.000 -10.338 -7.914) 13.020 9.083 ( 0.000 -0.357 1.374) 1.420 9.317 ( -0.000 -20.023 -3.184) 20.275 10.322 ( 0.000 17.029 4.217) 17.544 10.550 ( -0.000 -3.517 -2.213) 4.155 10.654 ( 0.000 5.394 4.560) 7.063 10.989 ( 0.000 -0.707 9.512) 9.538 11.011 ( 0.000 0.512 11.922) 11.933 11.518 ( 0.000 -4.600 22.301) 22.770 12.245 ( -0.000 2.763 -5.587) 6.233 12.353 ( -0.000 -7.247 -4.447) 8.503 14.335 ( -0.000 -10.046 -22.029) 24.212 15.712 ( 0.000 -10.913 13.800) 17.594 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -0.000 -3.747 -24.469) 24.754 2.532 ( -0.000 -10.768 -7.818) 13.307 2.892 ( 0.000 3.996 9.852) 10.631 3.362 ( 0.000 -1.573 12.833) 12.930 3.454 ( -0.000 -10.761 4.396) 11.625 3.931 ( -0.000 -13.220 -12.883) 18.459 4.391 ( -0.000 -21.302 -6.919) 22.397 5.234 ( 0.000 -14.826 12.977) 19.703 6.176 ( -0.000 -7.600 4.056) 8.615 7.011 ( -0.000 -29.976 5.421) 30.463 7.375 ( -0.000 0.227 -4.475) 4.481 8.018 ( -0.000 -17.516 -2.944) 17.762 9.088 ( 0.000 -0.952 0.895) 1.306 9.489 ( 0.000 17.121 -3.054) 17.391 9.893 ( 0.000 9.174 3.216) 9.722 10.454 ( 0.000 8.715 -4.581) 9.846 10.827 ( -0.000 -7.868 -0.836) 7.913 10.939 ( 0.000 -4.052 4.054) 5.731 10.991 ( -0.000 -12.131 -4.941) 13.099 11.435 ( 0.000 -7.753 17.441) 19.087 12.105 ( 0.000 8.040 -2.475) 8.413 12.691 ( -0.000 -5.120 -2.178) 5.564 15.403 ( -0.000 -23.935 -9.419) 25.722 16.052 ( -0.000 -18.058 9.075) 20.210 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -2.542 0.981 -23.884) 24.039 2.391 ( 8.759 -11.871 -13.697) 20.131 2.926 ( -1.014 1.914 16.961) 17.099 3.148 ( -1.010 -12.827 8.042) 15.174 3.438 ( 8.208 -1.457 -1.763) 8.521 3.732 ( 3.091 -11.564 -1.573) 12.073 4.063 ( 10.848 -19.494 -19.884) 29.884 5.000 ( 3.525 -10.024 21.314) 23.816 6.183 ( 14.833 -6.967 4.425) 16.975 6.489 ( 3.783 -25.262 5.612) 26.153 7.455 ( 7.722 -1.015 -5.298) 9.420 7.709 ( 2.072 -14.507 -2.411) 14.851 9.400 ( 28.692 -2.022 -1.875) 28.824 9.845 ( 1.426 -4.451 -7.869) 9.152 9.919 ( -0.360 10.987 0.382) 11.000 10.434 ( -10.377 1.067 -0.134) 10.432 10.705 ( -0.844 -9.281 1.321) 9.412 10.750 ( -4.756 -3.263 2.767) 6.398 10.884 ( 2.595 2.140 3.875) 5.131 11.259 ( 0.756 -9.094 18.277) 20.428 12.310 ( 6.237 5.243 -2.677) 8.576 12.549 ( -1.772 -7.430 -1.622) 7.809 15.077 ( 9.069 -16.782 -16.060) 24.936 15.740 ( 4.907 -15.268 14.442) 21.582 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 0.000 2.518 -0.000) 2.518 2.723 ( 0.000 4.237 -0.000) 4.237 2.724 ( -0.000 -3.388 0.000) 3.388 2.905 ( 0.000 12.852 -0.000) 12.852 3.802 ( -0.000 -6.401 0.000) 6.401 4.550 ( -0.000 -8.341 0.000) 8.341 4.895 ( -0.000 -2.668 0.000) 2.668 5.662 ( -0.000 -5.900 0.000) 5.900 6.421 ( -0.000 -6.034 0.000) 6.034 7.338 ( 0.000 3.843 -0.000) 3.843 8.095 ( -0.000 -20.655 0.000) 20.655 8.484 ( 0.000 3.990 -0.000) 3.990 9.111 ( -0.000 -0.499 0.000) 0.499 9.335 ( 0.000 9.990 -0.000) 9.990 9.355 ( -0.000 -18.437 0.000) 18.437 10.131 ( 0.000 10.849 -0.000) 10.849 11.114 ( -0.000 -5.704 0.000) 5.704 11.141 ( -0.000 -6.014 0.000) 6.014 11.162 ( 0.000 9.447 -0.000) 9.447 11.515 ( -0.000 -8.517 0.000) 8.517 11.747 ( 0.000 9.703 -0.000) 9.703 12.873 ( -0.000 -2.768 0.000) 2.768 16.074 ( -0.000 -1.736 0.000) 1.736 16.603 ( -0.000 -9.095 0.000) 9.095 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -3.872 1.236 -0.000) 4.064 2.466 ( -9.130 -0.932 -0.000) 9.178 2.982 ( 15.621 -6.455 0.000) 16.902 3.188 ( 6.405 7.840 -0.000) 10.123 3.658 ( 2.501 -11.062 0.000) 11.341 4.306 ( -2.627 -12.558 0.000) 12.830 4.783 ( 2.644 -7.082 0.000) 7.560 5.370 ( -5.663 -12.823 0.000) 14.018 6.487 ( 17.895 -9.058 0.000) 20.057 7.497 ( 8.796 -1.168 0.000) 8.873 7.614 ( 5.318 -27.441 0.000) 27.951 8.375 ( 0.353 -14.278 0.000) 14.282 9.246 ( 0.572 7.638 -0.000) 7.659 9.519 ( 38.350 -1.116 0.000) 38.366 9.591 ( 0.138 13.665 -0.000) 13.666 10.234 ( -10.298 8.789 -0.000) 13.538 10.872 ( -6.131 -0.389 -0.000) 6.144 10.889 ( -11.527 -6.193 -0.000) 13.085 11.336 ( -1.190 -7.970 0.000) 8.058 11.439 ( 11.990 -5.942 0.000) 13.381 12.017 ( 6.643 9.721 -0.000) 11.774 12.817 ( 0.817 -4.999 0.000) 5.065 15.960 ( 7.267 -15.139 0.000) 16.793 16.352 ( 1.132 -16.981 0.000) 17.019 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -3.824 1.789 -0.000) 4.222 2.329 ( -4.609 0.964 -0.000) 4.709 3.115 ( 14.924 -8.979 0.000) 17.416 3.271 ( 4.271 -12.500 0.000) 13.209 3.662 ( 11.395 1.843 0.000) 11.543 3.982 ( -3.283 -13.555 0.000) 13.947 4.814 ( 11.519 -4.159 0.000) 12.247 5.037 ( -0.147 -14.190 0.000) 14.191 6.720 ( 24.702 -9.674 0.000) 26.529 7.098 ( 6.512 -29.244 0.000) 29.960 7.775 ( 15.795 -1.972 0.000) 15.917 8.065 ( 1.840 -17.305 0.000) 17.402 9.521 ( 0.513 15.613 -0.000) 15.621 9.759 ( -8.179 5.530 -0.000) 9.873 10.185 ( -6.311 10.773 -0.000) 12.485 10.312 ( 27.466 -6.603 0.000) 28.249 10.589 ( 1.753 2.218 -0.000) 2.827 10.868 ( 0.752 1.047 -0.000) 1.289 11.160 ( -0.260 -6.933 0.000) 6.938 11.297 ( 6.442 -25.451 0.000) 26.254 12.367 ( 9.727 7.854 0.000) 12.502 12.666 ( -3.294 -8.246 0.000) 8.880 15.865 ( 16.083 -15.239 0.000) 22.156 16.028 ( 6.340 -20.792 0.000) 21.737 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -0.000 -0.000 -22.163) 22.163 1.607 ( -0.000 -0.000 -22.163) 22.163 2.390 ( -0.000 -0.000 -35.737) 35.737 3.172 ( 0.000 0.000 8.110) 8.110 3.172 ( 0.000 0.000 8.110) 8.110 3.438 ( 0.000 0.000 1.933) 1.933 3.449 ( 0.000 0.000 0.214) 0.214 5.303 ( 0.000 0.000 24.698) 24.698 6.003 ( 0.000 0.000 8.198) 8.198 6.003 ( 0.000 0.000 8.198) 8.198 7.211 ( -0.000 -0.000 -8.986) 8.986 7.211 ( -0.000 -0.000 -8.986) 8.986 9.079 ( 0.000 0.000 1.462) 1.462 9.079 ( 0.000 0.000 1.462) 1.462 10.515 ( -0.000 -0.000 -2.449) 2.449 10.515 ( -0.000 -0.000 -2.449) 2.449 10.737 ( 0.000 0.000 15.175) 15.175 10.982 ( 0.000 0.000 9.935) 9.935 10.982 ( 0.000 0.000 9.935) 9.935 11.481 ( 0.000 0.000 22.515) 22.515 12.272 ( -0.000 -0.000 -5.704) 5.704 12.272 ( -0.000 -0.000 -5.704) 5.704 14.238 ( -0.000 -0.000 -23.408) 23.408 15.594 ( 0.000 0.000 11.390) 11.390 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -0.000 0.957 -25.273) 25.291 2.291 ( -0.000 -12.588 -11.301) 16.917 2.927 ( 0.000 -0.772 15.945) 15.964 3.243 ( -0.000 -10.057 6.303) 11.869 3.287 ( -0.000 -5.227 0.976) 5.317 3.692 ( -0.000 -10.576 -8.000) 13.261 3.953 ( -0.000 -21.203 -16.060) 26.599 4.965 ( 0.000 -11.440 22.107) 24.892 6.029 ( -0.000 -6.814 4.426) 8.125 6.452 ( -0.000 -25.428 5.825) 26.087 7.371 ( -0.000 -0.450 -5.068) 5.088 7.692 ( -0.000 -14.840 -3.778) 15.314 9.069 ( 0.000 -0.865 1.123) 1.418 9.830 ( -0.000 0.148 -8.695) 8.696 9.925 ( 0.000 5.712 1.784) 5.984 10.587 ( -0.000 4.242 -4.086) 5.890 10.691 ( -0.000 -5.736 -2.326) 6.190 10.781 ( 0.000 -4.549 7.123) 8.452 10.869 ( 0.000 -2.967 6.026) 6.717 11.256 ( 0.000 -8.935 18.346) 20.406 12.243 ( 0.000 5.679 -2.763) 6.315 12.566 ( -0.000 -7.307 -1.989) 7.573 14.984 ( -0.000 -16.896 -15.860) 23.173 15.694 ( 0.000 -16.690 13.921) 21.734 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -1.833 1.833 -21.209) 21.367 2.178 ( 9.028 -9.028 -14.855) 19.588 2.941 ( 4.523 -4.523 5.752) 8.603 2.978 ( -1.715 1.715 13.422) 13.639 3.364 ( 7.963 -7.963 -4.931) 12.294 3.530 ( 6.965 -6.965 3.435) 10.431 3.746 ( 10.595 -10.595 -24.712) 28.899 4.847 ( 5.148 -5.148 27.363) 28.315 6.064 ( 8.967 -8.967 4.521) 13.463 6.086 ( 10.118 -10.118 5.527) 15.339 7.424 ( 3.309 -3.309 -6.045) 7.645 7.485 ( 6.166 -6.166 -3.364) 9.347 9.341 ( 13.727 -13.727 -2.294) 19.548 9.403 ( 15.013 -15.013 -1.085) 21.259 10.227 ( -9.835 9.835 -3.267) 14.288 10.458 ( -5.820 5.820 1.462) 8.360 10.696 ( 0.955 -0.955 -1.162) 1.781 10.707 ( -3.058 3.058 5.891) 7.308 10.900 ( 1.741 -1.741 6.743) 7.178 11.133 ( 3.340 -3.340 17.872) 18.485 12.373 ( 0.880 -0.880 -3.732) 3.935 12.422 ( 2.673 -2.673 -1.336) 4.009 14.827 ( 8.496 -8.496 -19.161) 22.617 15.506 ( 7.783 -7.783 15.724) 19.194 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 0.000 0.875 -0.000) 0.875 2.647 ( -0.000 -4.031 0.000) 4.031 2.733 ( -0.000 -3.050 0.000) 3.050 3.122 ( 0.000 8.864 -0.000) 8.864 3.634 ( -0.000 -10.268 0.000) 10.268 4.333 ( -0.000 -12.960 0.000) 12.960 4.757 ( -0.000 -10.716 0.000) 10.716 5.445 ( -0.000 -15.565 0.000) 15.565 6.288 ( -0.000 -7.323 0.000) 7.323 7.396 ( 0.000 1.986 -0.000) 1.986 7.569 ( -0.000 -30.032 0.000) 30.032 8.378 ( -0.000 -14.040 0.000) 14.040 9.097 ( -0.000 -0.870 0.000) 0.870 9.244 ( 0.000 7.158 -0.000) 7.158 9.592 ( 0.000 14.428 -0.000) 14.428 10.338 ( 0.000 9.610 -0.000) 9.610 10.979 ( -0.000 -7.232 0.000) 7.232 11.017 ( -0.000 -6.375 0.000) 6.375 11.275 ( 0.000 0.275 -0.000) 0.275 11.341 ( -0.000 -8.750 0.000) 8.750 11.948 ( 0.000 9.932 -0.000) 9.932 12.806 ( -0.000 -3.991 0.000) 3.991 15.887 ( -0.000 -15.928 0.000) 15.928 16.344 ( -0.000 -16.946 0.000) 16.946 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -2.699 -0.033 -0.000) 2.699 2.439 ( -6.569 -1.484 -0.000) 6.734 2.830 ( 13.304 -8.124 0.000) 15.588 3.237 ( -0.459 -5.795 0.000) 5.813 3.477 ( 6.762 -3.934 0.000) 7.823 4.032 ( -1.716 -14.686 0.000) 14.786 4.601 ( 8.985 -10.381 0.000) 13.730 5.052 ( -1.274 -18.730 0.000) 18.773 6.303 ( 15.980 -9.059 0.000) 18.369 6.994 ( 3.676 -30.279 0.000) 30.501 7.518 ( 9.463 -0.182 0.000) 9.464 8.046 ( 0.196 -17.041 0.000) 17.042 9.447 ( 23.225 2.212 0.000) 23.330 9.561 ( 14.371 13.897 0.000) 19.991 9.847 ( -1.813 10.730 -0.000) 10.882 10.379 ( -10.641 5.629 -0.000) 12.038 10.785 ( -9.885 -4.232 -0.000) 10.753 10.855 ( 0.762 -0.923 0.000) 1.197 11.177 ( 5.155 -20.855 0.000) 21.482 11.179 ( -0.355 -7.711 0.000) 7.719 12.199 ( 6.572 8.244 -0.000) 10.543 12.705 ( -0.926 -6.352 0.000) 6.420 15.607 ( 9.231 -18.094 0.000) 20.312 15.957 ( 1.481 -21.980 0.000) 22.030 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -1.752 1.745 0.000) 2.473 2.356 ( -1.745 1.752 0.000) 2.473 2.981 ( 7.209 -11.084 0.000) 13.222 2.981 ( 11.084 -7.209 0.000) 13.222 3.712 ( -0.153 -11.305 0.000) 11.306 3.712 ( 11.305 0.153 0.000) 11.306 4.722 ( 8.841 -12.476 0.000) 15.291 4.722 ( 12.476 -8.841 0.000) 15.291 6.547 ( 7.653 -24.898 0.000) 26.047 6.547 ( 24.898 -7.653 0.000) 26.047 7.744 ( 2.555 -13.048 0.000) 13.296 7.744 ( 13.048 -2.555 0.000) 13.296 9.811 ( -10.971 -1.560 -0.000) 11.081 9.811 ( 1.560 10.971 -0.000) 11.081 10.247 ( -1.030 -16.102 0.000) 16.134 10.247 ( 16.102 1.030 0.000) 16.134 10.649 ( -3.263 -9.242 0.000) 9.801 10.649 ( 9.242 3.263 0.000) 9.801 11.019 ( 2.725 -4.817 0.000) 5.534 11.019 ( 4.817 -2.725 0.000) 5.534 12.495 ( -4.598 -8.383 0.000) 9.561 12.495 ( 8.383 4.598 0.000) 9.561 15.622 ( 11.968 -15.480 0.000) 19.567 15.622 ( 15.480 -11.968 0.000) 19.567 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.000 0.645 -19.682) 19.692 2.068 ( -0.000 -8.835 -13.834) 16.415 2.890 ( 0.000 -0.344 6.444) 6.453 3.075 ( 0.000 -6.246 7.382) 9.670 3.180 ( -0.000 -6.537 -6.559) 9.260 3.477 ( -0.000 -10.893 2.565) 11.190 3.648 ( -0.000 -7.652 -21.578) 22.894 4.797 ( 0.000 -5.437 29.335) 29.835 5.918 ( 0.000 -4.102 4.577) 6.146 6.036 ( -0.000 -15.432 5.193) 16.283 7.361 ( -0.000 -0.449 -5.435) 5.453 7.449 ( -0.000 -8.958 -4.895) 10.208 9.055 ( 0.000 -0.509 1.298) 1.395 9.362 ( -0.000 -27.415 -1.527) 27.457 10.294 ( 0.000 18.527 -2.017) 18.636 10.603 ( -0.000 -2.973 -3.275) 4.423 10.645 ( -0.000 1.425 -2.381) 2.774 10.793 ( 0.000 2.012 10.128) 10.326 10.823 ( 0.000 -1.540 7.278) 7.439 11.109 ( 0.000 -5.532 18.150) 18.974 12.329 ( -0.000 2.937 -2.939) 4.155 12.424 ( -0.000 -6.091 -2.639) 6.638 14.741 ( -0.000 -7.911 -19.534) 21.076 15.430 ( 0.000 -9.138 15.186) 17.724 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -0.000 -1.225 0.000) 1.225 2.585 ( -0.000 -1.565 0.000) 1.565 2.613 ( -0.000 -8.645 0.000) 8.645 3.252 ( 0.000 3.991 -0.000) 3.991 3.407 ( -0.000 -12.120 0.000) 12.120 4.049 ( -0.000 -15.269 0.000) 15.269 4.502 ( -0.000 -13.782 0.000) 13.782 5.070 ( -0.000 -21.341 0.000) 21.341 6.135 ( -0.000 -7.848 0.000) 7.848 6.957 ( -0.000 -30.466 0.000) 30.466 7.420 ( 0.000 0.575 -0.000) 0.575 8.047 ( -0.000 -17.212 0.000) 17.212 9.078 ( -0.000 -1.077 0.000) 1.077 9.521 ( 0.000 18.543 -0.000) 18.543 9.862 ( 0.000 11.293 -0.000) 11.293 10.507 ( 0.000 7.285 -0.000) 7.285 10.841 ( -0.000 -6.405 0.000) 6.405 10.894 ( -0.000 -5.799 0.000) 5.799 11.119 ( -0.000 -16.414 0.000) 16.414 11.176 ( -0.000 -7.683 0.000) 7.683 12.130 ( 0.000 8.210 -0.000) 8.210 12.712 ( -0.000 -5.491 0.000) 5.491 15.513 ( -0.000 -19.291 0.000) 19.291 15.946 ( -0.000 -22.329 0.000) 22.329 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 0.468 -2.403 0.000) 2.448 2.394 ( -1.612 -4.008 0.000) 4.320 2.718 ( 10.444 -0.961 0.000) 10.488 3.018 ( -6.879 -12.499 0.000) 14.267 3.465 ( 11.593 -0.010 0.000) 11.593 3.736 ( -0.553 -14.709 0.000) 14.720 4.407 ( 13.394 -8.289 0.000) 15.752 4.653 ( 2.273 -20.419 0.000) 20.545 6.139 ( 14.962 -7.225 0.000) 16.616 6.433 ( 3.912 -25.264 0.000) 25.565 7.510 ( 8.520 -0.479 0.000) 8.534 7.731 ( 0.275 -14.177 0.000) 14.180 9.421 ( 31.898 -1.960 0.000) 31.958 9.908 ( -0.644 -10.460 0.000) 10.480 9.945 ( 2.571 21.177 -0.000) 21.333 10.423 ( -12.842 -3.781 -0.000) 13.387 10.709 ( -2.427 -12.881 0.000) 13.107 10.720 ( -6.433 -2.346 -0.000) 6.847 10.872 ( 7.812 -0.415 0.000) 7.823 11.032 ( -0.535 -7.085 0.000) 7.105 12.338 ( 6.365 5.649 0.000) 8.511 12.565 ( -2.208 -7.577 0.000) 7.893 15.313 ( 11.272 -10.566 0.000) 15.450 15.521 ( 2.405 -20.624 0.000) 20.764 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -0.000 -0.000 -14.812) 14.812 1.975 ( -0.000 -0.000 -14.812) 14.812 2.975 ( -0.000 -0.000 -21.491) 21.491 3.011 ( 0.000 0.000 7.704) 7.704 3.011 ( 0.000 0.000 7.704) 7.704 3.369 ( 0.000 0.000 5.195) 5.195 3.585 ( -0.000 -0.000 -17.140) 17.140 4.744 ( 0.000 0.000 31.786) 31.786 5.876 ( 0.000 0.000 4.614) 4.614 5.876 ( 0.000 0.000 4.614) 4.614 7.357 ( -0.000 -0.000 -5.560) 5.560 7.357 ( -0.000 -0.000 -5.560) 5.560 9.050 ( 0.000 0.000 1.364) 1.364 9.050 ( 0.000 0.000 1.364) 1.364 10.574 ( -0.000 -0.000 -3.598) 3.598 10.574 ( -0.000 -0.000 -3.598) 3.598 10.589 ( 0.000 0.000 0.022) 0.022 10.808 ( 0.000 0.000 7.705) 7.705 10.808 ( 0.000 0.000 7.705) 7.705 11.052 ( 0.000 0.000 20.463) 20.463 12.358 ( -0.000 -0.000 -2.999) 2.999 12.358 ( -0.000 -0.000 -2.999) 2.999 14.662 ( -0.000 -0.000 -20.173) 20.173 15.340 ( 0.000 0.000 14.570) 14.570 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( -0.000 -4.901 0.000) 4.901 2.412 ( -0.000 -10.828 0.000) 10.828 2.607 ( 0.000 4.191 -0.000) 4.191 3.172 ( -0.000 -11.044 0.000) 11.044 3.279 ( -0.000 -0.878 0.000) 0.878 3.741 ( -0.000 -15.429 0.000) 15.429 4.260 ( -0.000 -9.583 0.000) 9.583 4.631 ( -0.000 -21.709 0.000) 21.709 5.985 ( -0.000 -6.928 0.000) 6.928 6.394 ( -0.000 -25.331 0.000) 25.331 7.423 ( -0.000 -0.207 0.000) 0.207 7.729 ( -0.000 -14.301 0.000) 14.301 9.057 ( -0.000 -0.979 0.000) 0.979 9.908 ( -0.000 -12.828 0.000) 12.828 9.931 ( 0.000 21.683 -0.000) 21.683 10.627 ( 0.000 4.636 -0.000) 4.636 10.730 ( -0.000 -4.591 0.000) 4.591 10.735 ( -0.000 -14.326 0.000) 14.326 10.792 ( -0.000 -4.309 0.000) 4.309 11.036 ( -0.000 -6.651 0.000) 6.651 12.270 ( 0.000 5.793 -0.000) 5.793 12.586 ( -0.000 -7.065 0.000) 7.065 15.198 ( -0.000 -11.399 0.000) 11.399 15.501 ( -0.000 -21.091 0.000) 21.091 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 5.383 -5.386 0.000) 7.615 2.285 ( 5.386 -5.383 0.000) 7.615 2.818 ( -9.657 -6.542 -0.000) 11.664 2.818 ( 6.542 9.657 -0.000) 11.664 3.452 ( 2.029 -12.717 0.000) 12.877 3.452 ( 12.717 -2.029 0.000) 12.877 4.289 ( 8.038 -10.093 0.000) 12.903 4.289 ( 10.093 -8.038 0.000) 12.903 6.025 ( 4.063 -14.850 0.000) 15.396 6.025 ( 14.850 -4.063 0.000) 15.396 7.502 ( 0.636 -7.996 0.000) 8.021 7.502 ( 7.996 -0.636 0.000) 8.021 9.389 ( 1.317 -30.573 0.000) 30.602 9.389 ( 30.573 -1.317 0.000) 30.602 10.352 ( -16.649 1.235 0.000) 16.695 10.352 ( -1.235 16.649 0.000) 16.695 10.687 ( -2.589 -0.423 0.000) 2.623 10.687 ( 0.423 2.589 0.000) 2.623 10.885 ( 1.139 -6.290 0.000) 6.393 10.885 ( 6.290 -1.139 0.000) 6.393 12.422 ( -2.655 -5.807 0.000) 6.385 12.422 ( 5.807 2.655 0.000) 6.385 15.183 ( 6.609 -8.915 0.000) 11.097 15.183 ( 8.915 -6.609 0.000) 11.097 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( -0.000 -7.815 0.000) 7.815 2.224 ( -0.000 -7.414 0.000) 7.414 2.755 ( 0.000 10.251 -0.000) 10.251 2.990 ( -0.000 -6.692 0.000) 6.692 3.249 ( -0.000 -1.329 0.000) 1.329 3.442 ( -0.000 -14.494 0.000) 14.494 4.134 ( -0.000 -3.376 0.000) 3.376 4.256 ( -0.000 -14.540 0.000) 14.540 5.872 ( -0.000 -4.140 0.000) 4.140 5.984 ( -0.000 -14.999 0.000) 14.999 7.417 ( -0.000 -0.322 0.000) 0.322 7.499 ( -0.000 -8.365 0.000) 8.365 9.041 ( -0.000 -0.577 0.000) 0.577 9.377 ( -0.000 -30.199 0.000) 30.199 10.346 ( 0.000 19.190 -0.000) 19.190 10.661 ( 0.000 2.710 -0.000) 2.710 10.661 ( -0.000 -2.358 0.000) 2.358 10.703 ( 0.000 2.146 -0.000) 2.146 10.726 ( -0.000 -2.258 0.000) 2.258 10.894 ( -0.000 -8.155 0.000) 8.155 12.358 ( 0.000 2.996 -0.000) 2.996 12.450 ( -0.000 -5.789 0.000) 5.789 15.058 ( -0.000 -3.480 0.000) 3.480 15.156 ( -0.000 -12.560 0.000) 12.560 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -0.000 -0.000 -0.000) 0.000 2.134 ( -0.000 -0.000 -0.000) 0.000 2.921 ( -0.000 -0.000 -0.000) 0.000 2.921 ( -0.000 -0.000 -0.000) 0.000 3.237 ( -0.000 -0.000 -8.512) 8.512 3.237 ( 0.000 0.000 8.512) 8.512 4.104 ( -0.000 -0.000 -32.290) 32.290 4.104 ( 0.000 0.000 32.290) 32.290 5.830 ( -0.000 -0.000 -0.000) 0.000 5.830 ( -0.000 -0.000 -0.000) 0.000 7.413 ( -0.000 -0.000 -0.000) 0.000 7.413 ( -0.000 -0.000 -0.000) 0.000 9.035 ( -0.000 -0.000 -0.000) 0.000 9.035 ( -0.000 -0.000 -0.000) 0.000 10.637 ( -0.000 -0.000 -0.000) 0.000 10.637 ( -0.000 -0.000 -0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.720 ( -0.000 -0.000 -12.721) 12.721 10.720 ( 0.000 0.000 12.721) 12.721 12.388 ( -0.000 -0.000 -0.000) 0.000 12.388 ( -0.000 -0.000 -0.000) 0.000 15.028 ( -0.000 -0.000 -17.374) 17.374 15.028 ( 0.000 0.000 17.374) 17.374 =================== 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 3/29040 10.0 4017.229 4017.229 3622.586 0.000 0.000 0.000 3/29040 20.0 565.088 565.088 387.248 0.000 0.000 0.000 3/29040 30.0 214.322 214.322 158.671 0.000 0.000 0.000 3/29040 40.0 125.816 125.816 101.788 0.000 0.000 0.000 3/29040 50.0 88.088 88.088 75.476 0.000 0.000 0.000 3/29040 60.0 67.090 67.090 59.481 0.000 0.000 0.000 3/29040 70.0 53.626 53.626 48.462 0.000 0.000 0.000 3/29040 80.0 44.288 44.288 40.408 0.000 0.000 0.000 3/29040 90.0 37.491 37.491 34.329 0.000 0.000 0.000 3/29040 100.0 32.373 32.373 29.643 0.000 0.000 0.000 3/29040 110.0 28.415 28.415 25.965 0.000 0.000 0.000 3/29040 120.0 25.285 25.285 23.031 0.000 0.000 0.000 3/29040 130.0 22.760 22.760 20.655 0.000 0.000 0.000 3/29040 140.0 20.688 20.688 18.702 0.000 0.000 0.000 3/29040 150.0 18.962 18.962 17.076 0.000 0.000 0.000 3/29040 160.0 17.504 17.504 15.704 0.000 0.000 0.000 3/29040 170.0 16.258 16.258 14.535 0.000 0.000 0.000 3/29040 180.0 15.181 15.181 13.528 0.000 0.000 0.000 3/29040 190.0 14.241 14.241 12.652 0.000 0.000 0.000 3/29040 200.0 13.414 13.414 11.884 0.000 0.000 0.000 3/29040 210.0 12.681 12.681 11.206 0.000 0.000 0.000 3/29040 220.0 12.026 12.026 10.602 0.000 0.000 0.000 3/29040 230.0 11.438 11.438 10.061 0.000 0.000 0.000 3/29040 240.0 10.906 10.906 9.575 0.000 0.000 0.000 3/29040 250.0 10.423 10.423 9.134 0.000 0.000 0.000 3/29040 260.0 9.983 9.983 8.733 0.000 0.000 0.000 3/29040 270.0 9.579 9.579 8.367 0.000 0.000 0.000 3/29040 280.0 9.208 9.208 8.031 0.000 0.000 0.000 3/29040 290.0 8.865 8.865 7.722 0.000 0.000 0.000 3/29040 300.0 8.547 8.547 7.437 0.000 0.000 0.000 3/29040 310.0 8.252 8.252 7.172 0.000 0.000 0.000 3/29040 320.0 7.978 7.978 6.926 0.000 0.000 0.000 3/29040 330.0 7.721 7.721 6.697 0.000 0.000 0.000 3/29040 340.0 7.481 7.481 6.483 0.000 0.000 0.000 3/29040 350.0 7.256 7.256 6.282 0.000 0.000 0.000 3/29040 360.0 7.044 7.044 6.094 0.000 0.000 0.000 3/29040 370.0 6.844 6.844 5.917 0.000 0.000 0.000 3/29040 380.0 6.656 6.656 5.751 0.000 0.000 0.000 3/29040 390.0 6.478 6.478 5.593 0.000 0.000 0.000 3/29040 400.0 6.309 6.309 5.445 0.000 0.000 0.000 3/29040 410.0 6.149 6.149 5.304 0.000 0.000 0.000 3/29040 420.0 5.997 5.997 5.170 0.000 0.000 0.000 3/29040 430.0 5.853 5.853 5.043 0.000 0.000 0.000 3/29040 440.0 5.715 5.715 4.923 0.000 0.000 0.000 3/29040 450.0 5.584 5.584 4.808 0.000 0.000 0.000 3/29040 460.0 5.459 5.459 4.698 0.000 0.000 0.000 3/29040 470.0 5.340 5.340 4.593 0.000 0.000 0.000 3/29040 480.0 5.225 5.225 4.493 0.000 0.000 0.000 3/29040 490.0 5.116 5.116 4.398 0.000 0.000 0.000 3/29040 500.0 5.011 5.011 4.306 0.000 0.000 0.000 3/29040 510.0 4.910 4.910 4.218 0.000 0.000 0.000 3/29040 520.0 4.814 4.814 4.134 0.000 0.000 0.000 3/29040 530.0 4.721 4.721 4.053 0.000 0.000 0.000 3/29040 540.0 4.631 4.631 3.976 0.000 0.000 0.000 3/29040 550.0 4.545 4.545 3.901 0.000 0.000 0.000 3/29040 560.0 4.463 4.463 3.829 0.000 0.000 0.000 3/29040 570.0 4.383 4.383 3.760 0.000 0.000 0.000 3/29040 580.0 4.306 4.306 3.693 0.000 0.000 0.000 3/29040 590.0 4.232 4.232 3.628 0.000 0.000 0.000 3/29040 600.0 4.160 4.160 3.566 0.000 0.000 0.000 3/29040 610.0 4.090 4.090 3.506 0.000 0.000 0.000 3/29040 620.0 4.023 4.023 3.448 0.000 0.000 0.000 3/29040 630.0 3.959 3.959 3.392 0.000 0.000 0.000 3/29040 640.0 3.896 3.896 3.338 0.000 0.000 0.000 3/29040 650.0 3.835 3.835 3.285 0.000 0.000 0.000 3/29040 660.0 3.776 3.776 3.234 0.000 0.000 0.000 3/29040 670.0 3.719 3.719 3.185 0.000 0.000 0.000 3/29040 680.0 3.663 3.663 3.137 0.000 0.000 0.000 3/29040 690.0 3.610 3.610 3.090 0.000 0.000 0.000 3/29040 700.0 3.557 3.557 3.045 0.000 0.000 0.000 3/29040 710.0 3.507 3.507 3.001 0.000 0.000 0.000 3/29040 720.0 3.457 3.457 2.959 0.000 0.000 0.000 3/29040 730.0 3.410 3.410 2.918 0.000 0.000 0.000 3/29040 740.0 3.363 3.363 2.877 0.000 0.000 0.000 3/29040 750.0 3.318 3.318 2.838 0.000 0.000 0.000 3/29040 760.0 3.274 3.274 2.800 0.000 0.000 0.000 3/29040 770.0 3.231 3.231 2.763 0.000 0.000 0.000 3/29040 780.0 3.189 3.189 2.727 0.000 0.000 0.000 3/29040 790.0 3.148 3.148 2.692 0.000 0.000 0.000 3/29040 800.0 3.108 3.108 2.658 0.000 0.000 0.000 3/29040 810.0 3.070 3.070 2.625 0.000 0.000 0.000 3/29040 820.0 3.032 3.032 2.592 0.000 0.000 0.000 3/29040 830.0 2.995 2.995 2.561 0.000 0.000 0.000 3/29040 840.0 2.959 2.959 2.530 0.000 0.000 0.000 3/29040 850.0 2.924 2.924 2.499 0.000 0.000 0.000 3/29040 860.0 2.890 2.890 2.470 0.000 0.000 0.000 3/29040 870.0 2.856 2.856 2.441 0.000 0.000 0.000 3/29040 880.0 2.823 2.823 2.413 0.000 0.000 0.000 3/29040 890.0 2.791 2.791 2.386 0.000 0.000 0.000 3/29040 900.0 2.760 2.760 2.359 0.000 0.000 0.000 3/29040 910.0 2.730 2.730 2.333 0.000 0.000 0.000 3/29040 920.0 2.700 2.700 2.307 0.000 0.000 0.000 3/29040 930.0 2.671 2.671 2.282 0.000 0.000 0.000 3/29040 940.0 2.642 2.642 2.257 0.000 0.000 0.000 3/29040 950.0 2.614 2.614 2.233 0.000 0.000 0.000 3/29040 960.0 2.587 2.587 2.210 0.000 0.000 0.000 3/29040 970.0 2.560 2.560 2.187 0.000 0.000 0.000 3/29040 980.0 2.534 2.534 2.164 0.000 0.000 0.000 3/29040 990.0 2.508 2.508 2.142 0.000 0.000 0.000 3/29040 1000.0 2.483 2.483 2.120 0.000 0.000 0.000 3/29040 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:49:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|