# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/eb0779b5-cbea-47ec-a87f-d249d74953fa/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for TbBi2IO4 / P4/mmm (123) / materials id 552857](https://mdr.nims.go.jp/datasets/4e13c602-fe07-4a82-bd3a-50eb569b68a5) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:53:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.902929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.902929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486257650000001Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.85586901097439 15.999 2 O 0.50000000000000 0.00000000000000 0.85586901097439 15.999 3 O 0.00000000000000 0.50000000000000 0.14413098902561 15.999 4 O 0.50000000000000 0.00000000000000 0.14413098902561 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.26053298159861 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73946701840139 208.980 *7 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.902929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.902929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486257650000001Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.85586901097439 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.85586901097439 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.14413098902561 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.14413098902561 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.26053298159861 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.73946701840139 208.980 > 6 *7 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.708789429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.708789429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.972515300000001Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.42793450548720 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.42793450548720 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.42793450548720 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.42793450548720 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.42793450548720 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.42793450548720 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.42793450548720 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.42793450548720 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.42793450548720 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.92793450548720 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.92793450548720 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.92793450548720 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.92793450548720 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.92793450548720 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.92793450548720 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.92793450548720 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.92793450548720 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.92793450548720 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42793450548720 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.42793450548720 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.42793450548720 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.42793450548720 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.42793450548720 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.42793450548720 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.42793450548720 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.42793450548720 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.42793450548720 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.92793450548720 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.92793450548720 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.92793450548720 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.92793450548720 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.92793450548720 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.92793450548720 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.92793450548720 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.92793450548720 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.92793450548720 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07206549451280 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07206549451280 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07206549451280 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07206549451280 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07206549451280 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07206549451280 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07206549451280 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07206549451280 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07206549451280 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57206549451280 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57206549451280 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57206549451280 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57206549451280 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57206549451280 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57206549451280 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57206549451280 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57206549451280 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57206549451280 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07206549451280 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07206549451280 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07206549451280 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07206549451280 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07206549451280 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07206549451280 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07206549451280 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07206549451280 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07206549451280 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57206549451280 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57206549451280 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57206549451280 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57206549451280 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57206549451280 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57206549451280 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57206549451280 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57206549451280 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57206549451280 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.13026649079931 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.13026649079931 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.13026649079931 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.13026649079931 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.13026649079931 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.13026649079931 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.13026649079931 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.13026649079931 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.13026649079931 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.63026649079931 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.63026649079931 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.63026649079931 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.63026649079931 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.63026649079931 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.63026649079931 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.63026649079931 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.63026649079931 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.63026649079931 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.36973350920069 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36973350920069 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36973350920069 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36973350920069 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36973350920069 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36973350920069 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36973350920069 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36973350920069 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36973350920069 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86973350920069 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86973350920069 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86973350920069 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86973350920069 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86973350920069 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86973350920069 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86973350920069 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86973350920069 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86973350920069 208.980 > 6 *109 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 7 110 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 7 111 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 7 112 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 7 113 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 7 114 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 7 115 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 7 116 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 7 117 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 7 118 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 7 119 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 7 120 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 7 121 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 7 122 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 7 123 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 7 124 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 7 125 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 7 126 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 7 *127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 8 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 8 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 8 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 8 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 8 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 8 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 8 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 8 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 8 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 8 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 8 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 8 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 8 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 8 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 8 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 8 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 8 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.7457968 0.0000000 0.0000000 0.0000000 7.7457968 0.0000000 0.0000000 0.0000000 6.1561172-------------------------- Born effective charges -------------------------- 1 O -4.0503776 0.0000000 0.0000000 0.0000000 -2.2042058 0.0000000 0.0000000 0.0000000 -2.4868290 2 O -2.2042058 0.0000000 0.0000000 0.0000000 -4.0503776 0.0000000 0.0000000 0.0000000 -2.4868290 3 O -4.0503776 0.0000000 0.0000000 0.0000000 -2.2042058 0.0000000 0.0000000 0.0000000 -2.4868290 4 O -2.2042058 0.0000000 0.0000000 0.0000000 -4.0503776 0.0000000 0.0000000 0.0000000 -2.4868290 5 Bi 5.4338569 0.0000000 0.0000000 0.0000000 5.4338569 0.0000000 0.0000000 0.0000000 2.9142501 6 Bi 5.4338569 0.0000000 0.0000000 0.0000000 5.4338569 0.0000000 0.0000000 0.0000000 2.9142501 7 Tb 3.7865849 0.0000000 0.0000000 0.0000000 3.7865849 0.0000000 0.0000000 0.0000000 5.9266128 8 I -2.1451319 0.0000000 0.0000000 0.0000000 -2.1451319 0.0000000 0.0000000 0.0000000 -1.8077970----------------------------------------------------------------------------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: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.355Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.388--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: TrueMax 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 10:53:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:53:25]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.902929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.902929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486257650000001Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.85586901097439 15.999 2 O 0.50000000000000 0.00000000000000 0.85586901097439 15.999 3 O 0.00000000000000 0.50000000000000 0.14413098902561 15.999 4 O 0.50000000000000 0.00000000000000 0.14413098902561 15.999 5 Bi 0.50000000000000 0.50000000000000 0.26053298159861 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73946701840139 208.980 7 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.708789429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.708789429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.972515300000001Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.42793450548720 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.42793450548720 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.42793450548720 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.42793450548720 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.42793450548720 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.42793450548720 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.42793450548720 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.42793450548720 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.42793450548720 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.92793450548720 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.92793450548720 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.92793450548720 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.92793450548720 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.92793450548720 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.92793450548720 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.92793450548720 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.92793450548720 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.92793450548720 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42793450548720 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42793450548720 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42793450548720 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42793450548720 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42793450548720 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42793450548720 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42793450548720 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42793450548720 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42793450548720 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92793450548720 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92793450548720 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92793450548720 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92793450548720 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92793450548720 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92793450548720 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92793450548720 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92793450548720 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92793450548720 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07206549451280 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07206549451280 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07206549451280 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07206549451280 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07206549451280 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07206549451280 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07206549451280 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07206549451280 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07206549451280 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57206549451280 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57206549451280 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57206549451280 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57206549451280 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57206549451280 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57206549451280 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57206549451280 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57206549451280 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57206549451280 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07206549451280 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07206549451280 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07206549451280 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07206549451280 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07206549451280 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07206549451280 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07206549451280 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07206549451280 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07206549451280 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57206549451280 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57206549451280 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57206549451280 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57206549451280 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57206549451280 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57206549451280 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57206549451280 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57206549451280 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57206549451280 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13026649079931 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13026649079931 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13026649079931 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13026649079931 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13026649079931 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13026649079931 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13026649079931 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13026649079931 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13026649079931 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63026649079931 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63026649079931 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63026649079931 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63026649079931 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63026649079931 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63026649079931 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63026649079931 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63026649079931 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63026649079931 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36973350920069 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36973350920069 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36973350920069 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36973350920069 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36973350920069 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36973350920069 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36973350920069 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36973350920069 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36973350920069 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86973350920069 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86973350920069 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86973350920069 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86973350920069 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86973350920069 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86973350920069 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86973350920069 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86973350920069 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86973350920069 208.980 > 91 109 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 109 110 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 109 111 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 109 112 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 109 113 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 109 114 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 109 115 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 109 116 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 109 117 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 109 118 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 109 119 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 109 120 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 109 121 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 109 122 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 109 123 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 109 124 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 109 125 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 109 126 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.7457968 0.0000000 0.0000000 0.0000000 7.7457968 0.0000000 0.0000000 0.0000000 6.1561172-------------------------- Born effective charges -------------------------- 1 O -4.0503776 0.0000000 0.0000000 0.0000000 -2.2042058 0.0000000 0.0000000 0.0000000 -2.4868290 2 O -2.2042058 0.0000000 0.0000000 0.0000000 -4.0503776 0.0000000 0.0000000 0.0000000 -2.4868290 3 O -4.0503776 0.0000000 0.0000000 0.0000000 -2.2042058 0.0000000 0.0000000 0.0000000 -2.4868290 4 O -2.2042058 0.0000000 0.0000000 0.0000000 -4.0503776 0.0000000 0.0000000 0.0000000 -2.4868290 5 Bi 5.4338569 0.0000000 0.0000000 0.0000000 5.4338569 0.0000000 0.0000000 0.0000000 2.9142501 6 Bi 5.4338569 0.0000000 0.0000000 0.0000000 5.4338569 0.0000000 0.0000000 0.0000000 2.9142501 7 Tb 3.7865849 0.0000000 0.0000000 0.0000000 3.7865849 0.0000000 0.0000000 0.0000000 5.9266128 8 I -2.1451319 0.0000000 0.0000000 0.0000000 -2.1451319 0.0000000 0.0000000 0.0000000 -1.8077970----------------------------------------------------------------------------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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 109, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 127, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx)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): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 10:53:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:53:35]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.902929810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.902929810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486257650000001Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.85586901097439 15.999 2 O 0.50000000000000 0.00000000000000 0.85586901097439 15.999 3 O 0.00000000000000 0.50000000000000 0.14413098902561 15.999 4 O 0.50000000000000 0.00000000000000 0.14413098902561 15.999 5 Bi 0.50000000000000 0.50000000000000 0.26053298159861 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73946701840139 208.980 7 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.708789429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.708789429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.972515300000001Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.42793450548720 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.42793450548720 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.42793450548720 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.42793450548720 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.42793450548720 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.42793450548720 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.42793450548720 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.42793450548720 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.42793450548720 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.92793450548720 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.92793450548720 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.92793450548720 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.92793450548720 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.92793450548720 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.92793450548720 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.92793450548720 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.92793450548720 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.92793450548720 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42793450548720 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42793450548720 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42793450548720 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42793450548720 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42793450548720 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42793450548720 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42793450548720 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42793450548720 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42793450548720 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92793450548720 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92793450548720 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92793450548720 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92793450548720 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92793450548720 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92793450548720 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92793450548720 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92793450548720 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92793450548720 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07206549451280 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07206549451280 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07206549451280 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07206549451280 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07206549451280 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07206549451280 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07206549451280 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07206549451280 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07206549451280 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57206549451280 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57206549451280 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57206549451280 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57206549451280 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57206549451280 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57206549451280 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57206549451280 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57206549451280 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57206549451280 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07206549451280 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07206549451280 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07206549451280 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07206549451280 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07206549451280 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07206549451280 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07206549451280 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07206549451280 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07206549451280 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57206549451280 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57206549451280 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57206549451280 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57206549451280 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57206549451280 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57206549451280 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57206549451280 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57206549451280 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57206549451280 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13026649079931 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13026649079931 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13026649079931 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13026649079931 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13026649079931 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13026649079931 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13026649079931 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13026649079931 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13026649079931 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63026649079931 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63026649079931 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63026649079931 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63026649079931 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63026649079931 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63026649079931 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63026649079931 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63026649079931 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63026649079931 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36973350920069 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36973350920069 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36973350920069 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36973350920069 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36973350920069 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36973350920069 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36973350920069 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36973350920069 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36973350920069 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86973350920069 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86973350920069 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86973350920069 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86973350920069 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86973350920069 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86973350920069 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86973350920069 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86973350920069 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86973350920069 208.980 > 91 109 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 109 110 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 109 111 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 109 112 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 109 113 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 109 114 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 109 115 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 109 116 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 109 117 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 109 118 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 109 119 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 109 120 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 109 121 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 109 122 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 109 123 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 109 124 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 109 125 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 109 126 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.7457968 0.0000000 0.0000000 0.0000000 7.7457968 0.0000000 0.0000000 0.0000000 6.1561172-------------------------- Born effective charges -------------------------- 1 O -4.0503776 0.0000000 0.0000000 0.0000000 -2.2042058 0.0000000 0.0000000 0.0000000 -2.4868290 2 O -2.2042058 0.0000000 0.0000000 0.0000000 -4.0503776 0.0000000 0.0000000 0.0000000 -2.4868290 3 O -4.0503776 0.0000000 0.0000000 0.0000000 -2.2042058 0.0000000 0.0000000 0.0000000 -2.4868290 4 O -2.2042058 0.0000000 0.0000000 0.0000000 -4.0503776 0.0000000 0.0000000 0.0000000 -2.4868290 5 Bi 5.4338569 0.0000000 0.0000000 0.0000000 5.4338569 0.0000000 0.0000000 0.0000000 2.9142501 6 Bi 5.4338569 0.0000000 0.0000000 0.0000000 5.4338569 0.0000000 0.0000000 0.0000000 2.9142501 7 Tb 3.7865849 0.0000000 0.0000000 0.0000000 3.7865849 0.0000000 0.0000000 0.0000000 5.9266128 8 I -2.1451319 0.0000000 0.0000000 0.0000000 -2.1451319 0.0000000 0.0000000 0.0000000 -1.8077970----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 5 ]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: 0.79, Number of G-points: 299, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.788 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 8.163 ( 0.000 0.000 0.000) 0.000 8.163 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 9.174 ( 0.000 0.000 0.000) 0.000 11.764 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 13.495 ( 0.000 0.000 0.000) 0.000 13.495 ( 0.000 0.000 0.000) 0.000 13.503 ( 0.000 0.000 0.000) 0.000 13.503 ( 0.000 0.000 0.000) 0.000 15.784 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.316 ( 17.363 0.000 0.000) 17.363 0.576 ( 27.813 0.000 0.000) 27.813 0.849 ( 41.831 0.000 0.000) 41.831 1.824 ( 3.381 0.000 0.000) 3.381 1.838 ( 3.597 0.000 0.000) 3.597 1.843 ( 0.548 0.000 0.000) 0.548 2.189 ( 7.351 0.000 0.000) 7.351 2.221 ( 5.710 0.000 0.000) 5.710 3.155 ( -0.724 0.000 0.000) 0.724 3.239 ( 1.755 0.000 0.000) 1.755 3.683 ( 7.560 0.000 0.000) 7.560 5.499 ( -12.258 0.000 0.000) 12.258 8.287 ( 12.338 0.000 0.000) 12.338 8.778 ( 7.359 0.000 0.000) 7.359 8.794 ( 12.004 0.000 0.000) 12.004 9.162 ( 0.821 0.000 0.000) 0.821 11.463 ( 5.573 0.000 0.000) 5.573 11.769 ( 0.230 0.000 0.000) 0.230 12.715 ( -2.455 0.000 0.000) 2.455 13.461 ( -4.310 0.000 0.000) 4.310 13.470 ( -2.500 0.000 0.000) 2.500 13.573 ( 6.831 0.000 0.000) 6.831 15.391 ( -4.147 0.000 0.000) 4.147 15.743 ( -4.202 0.000 0.000) 4.202======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.688 ( 20.139 0.000 0.000) 20.139 1.073 ( 22.240 0.000 0.000) 22.240 1.623 ( 36.002 0.000 0.000) 36.002 1.862 ( 1.483 0.000 0.000) 1.483 1.884 ( 0.956 0.000 0.000) 0.956 1.909 ( 4.915 0.000 0.000) 4.915 2.360 ( 7.527 0.000 0.000) 7.527 2.416 ( 14.622 0.000 0.000) 14.622 3.134 ( -1.391 0.000 0.000) 1.391 3.279 ( 2.922 0.000 0.000) 2.922 3.911 ( 14.981 0.000 0.000) 14.981 5.218 ( -14.680 0.000 0.000) 14.680 8.633 ( 22.187 0.000 0.000) 22.187 8.765 ( -9.255 0.000 0.000) 9.255 9.134 ( 21.935 0.000 0.000) 21.935 9.351 ( 17.770 0.000 0.000) 17.770 11.612 ( 9.032 0.000 0.000) 9.032 11.758 ( -1.715 0.000 0.000) 1.715 12.658 ( -2.843 0.000 0.000) 2.843 13.334 ( -8.592 0.000 0.000) 8.592 13.397 ( -4.942 0.000 0.000) 4.942 13.757 ( 11.326 0.000 0.000) 11.326 15.280 ( -6.812 0.000 0.000) 6.812 15.619 ( -8.346 0.000 0.000) 8.346======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 20.962 0.000 0.000) 20.962 1.437 ( 14.262 0.000 0.000) 14.262 1.890 ( 0.047 0.000 0.000) 0.047 1.910 ( 3.700 0.000 0.000) 3.700 2.005 ( 4.584 0.000 0.000) 4.584 2.233 ( 24.934 0.000 0.000) 24.934 2.483 ( 4.262 0.000 0.000) 4.262 2.708 ( 13.733 0.000 0.000) 13.733 3.101 ( -1.906 0.000 0.000) 1.906 3.401 ( 10.634 0.000 0.000) 10.634 4.240 ( 17.516 0.000 0.000) 17.516 4.969 ( -9.736 0.000 0.000) 9.736 8.504 ( -15.761 0.000 0.000) 15.761 9.132 ( 27.560 0.000 0.000) 27.560 9.636 ( 28.454 0.000 0.000) 28.454 9.747 ( 20.699 0.000 0.000) 20.699 11.696 ( -4.456 0.000 0.000) 4.456 11.792 ( 8.428 0.000 0.000) 8.428 12.627 ( 0.420 0.000 0.000) 0.420 13.123 ( -12.842 0.000 0.000) 12.842 13.277 ( -7.164 0.000 0.000) 7.164 13.992 ( 11.786 0.000 0.000) 11.786 15.129 ( -8.467 0.000 0.000) 8.467 15.424 ( -11.032 0.000 0.000) 11.032======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( 20.229 0.000 0.000) 20.229 1.631 ( 5.940 0.000 0.000) 5.940 1.895 ( 0.550 0.000 0.000) 0.550 2.014 ( 6.515 0.000 0.000) 6.515 2.084 ( 3.349 0.000 0.000) 3.349 2.496 ( 0.171 0.000 0.000) 0.171 2.623 ( 12.632 0.000 0.000) 12.632 2.917 ( 6.846 0.000 0.000) 6.846 3.060 ( -2.111 0.000 0.000) 2.111 3.700 ( 18.309 0.000 0.000) 18.309 4.572 ( 15.561 0.000 0.000) 15.561 4.851 ( -2.245 0.000 0.000) 2.245 8.185 ( -15.817 0.000 0.000) 15.817 9.683 ( 27.403 0.000 0.000) 27.403 10.125 ( 16.954 0.000 0.000) 16.954 10.231 ( 31.298 0.000 0.000) 31.298 11.594 ( -5.527 0.000 0.000) 5.527 11.920 ( 4.342 0.000 0.000) 4.342 12.690 ( 5.840 0.000 0.000) 5.840 12.828 ( -17.067 0.000 0.000) 17.067 13.119 ( -8.666 0.000 0.000) 8.666 14.201 ( 9.138 0.000 0.000) 9.138 14.950 ( -9.577 0.000 0.000) 9.577 15.203 ( -10.808 0.000 0.000) 10.808======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 1.918 0.000 0.000) 1.918 1.869 ( 13.228 0.000 0.000) 13.228 1.921 ( 4.949 0.000 0.000) 4.949 2.136 ( 1.943 0.000 0.000) 1.943 2.139 ( 5.526 0.000 0.000) 5.526 2.467 ( -2.020 0.000 0.000) 2.020 2.811 ( 6.618 0.000 0.000) 6.618 2.974 ( -0.598 0.000 0.000) 0.598 3.021 ( -1.774 0.000 0.000) 1.774 4.050 ( 15.653 0.000 0.000) 15.653 4.833 ( 10.495 0.000 0.000) 10.495 4.860 ( 2.267 0.000 0.000) 2.267 7.909 ( -11.565 0.000 0.000) 11.565 10.172 ( 21.151 0.000 0.000) 21.151 10.398 ( 10.426 0.000 0.000) 10.426 10.850 ( 31.015 0.000 0.000) 31.015 11.495 ( -4.187 0.000 0.000) 4.187 11.973 ( 1.466 0.000 0.000) 1.466 12.450 ( -21.191 0.000 0.000) 21.191 12.830 ( 7.327 0.000 0.000) 7.327 12.948 ( -8.158 0.000 0.000) 8.158 14.345 ( 5.417 0.000 0.000) 5.417 14.766 ( -8.492 0.000 0.000) 8.492 15.016 ( -7.806 0.000 0.000) 7.806======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.723 ( 0.464 0.000 0.000) 0.464 1.920 ( 0.498 0.000 0.000) 0.498 2.150 ( 8.022 0.000 0.000) 8.022 2.161 ( 0.628 0.000 0.000) 0.628 2.216 ( 2.052 0.000 0.000) 2.052 2.436 ( -0.924 0.000 0.000) 0.924 2.895 ( 2.068 0.000 0.000) 2.068 2.931 ( -2.397 0.000 0.000) 2.397 2.995 ( -0.722 0.000 0.000) 0.722 4.271 ( 5.973 0.000 0.000) 5.973 4.904 ( 1.508 0.000 0.000) 1.508 4.974 ( 3.669 0.000 0.000) 3.669 7.749 ( -4.244 0.000 0.000) 4.244 10.473 ( 8.287 0.000 0.000) 8.287 10.533 ( 3.373 0.000 0.000) 3.373 11.435 ( 27.583 0.000 0.000) 27.583 11.438 ( -1.463 0.000 0.000) 1.463 11.990 ( 0.377 0.000 0.000) 0.377 11.998 ( -24.090 0.000 0.000) 24.090 12.824 ( -3.659 0.000 0.000) 3.659 12.942 ( 3.256 0.000 0.000) 3.256 14.416 ( 1.757 0.000 0.000) 1.757 14.642 ( -3.509 0.000 0.000) 3.509 14.908 ( -2.911 0.000 0.000) 2.911======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.452 ( 12.629 12.629 0.000) 17.860 0.546 ( 13.566 13.566 0.000) 19.185 1.282 ( 27.985 27.985 0.000) 39.576 1.825 ( 1.541 1.541 0.000) 2.180 1.894 ( 2.960 2.960 0.000) 4.186 1.940 ( 7.214 7.214 0.000) 10.202 2.228 ( 4.841 4.841 0.000) 6.846 2.289 ( 6.763 6.763 0.000) 9.564 3.127 ( -3.399 -3.399 0.000) 4.807 3.320 ( 7.730 7.730 0.000) 10.931 3.717 ( 4.411 4.411 0.000) 6.239 5.403 ( -9.218 -9.218 0.000) 13.036 8.186 ( 0.996 0.996 0.000) 1.409 8.569 ( -5.312 -5.312 0.000) 7.512 9.116 ( -3.095 -3.095 0.000) 4.376 9.174 ( 20.535 20.535 0.000) 29.041 11.598 ( 9.236 9.236 0.000) 13.062 11.789 ( 1.694 1.694 0.000) 2.396 12.654 ( -4.787 -4.787 0.000) 6.770 13.353 ( -7.589 -7.589 0.000) 10.733 13.374 ( -5.867 -5.867 0.000) 8.297 13.705 ( 9.852 9.852 0.000) 13.933 15.449 ( -1.180 -1.180 0.000) 1.669 15.744 ( 0.042 0.042 0.000) 0.060======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 18.325 7.972 0.000) 19.984 0.976 ( 24.568 -3.513 0.000) 24.818 1.771 ( 17.170 12.216 0.000) 21.072 1.865 ( 1.986 0.540 0.000) 2.058 1.980 ( 9.721 7.271 0.000) 12.140 2.056 ( 4.231 11.511 0.000) 12.264 2.415 ( 13.592 0.105 0.000) 13.592 2.455 ( 8.913 9.948 0.000) 13.357 3.071 ( -1.766 -2.929 0.000) 3.420 3.448 ( 4.944 13.455 0.000) 14.334 3.900 ( 14.136 -0.654 0.000) 14.151 5.175 ( -12.646 -4.321 0.000) 13.363 8.396 ( 18.370 -16.500 0.000) 24.692 8.549 ( 0.730 -16.902 0.000) 16.918 9.023 ( -3.162 -4.796 0.000) 5.745 9.614 ( 22.716 15.855 0.000) 27.702 11.782 ( 9.330 13.943 0.000) 16.776 11.817 ( 0.686 5.605 0.000) 5.646 12.554 ( -4.862 -9.840 0.000) 10.975 13.181 ( -10.021 -12.215 0.000) 15.800 13.261 ( -5.971 -10.072 0.000) 11.709 13.929 ( 12.560 13.931 0.000) 18.757 15.340 ( -8.159 0.172 0.000) 8.161 15.712 ( -3.748 9.786 0.000) 10.479======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 20.156 5.625 0.000) 20.927 1.414 ( 18.781 -1.819 0.000) 18.869 1.892 ( 0.777 0.730 0.000) 1.066 1.915 ( 3.615 4.147 0.000) 5.501 2.133 ( 3.931 11.558 0.000) 12.208 2.304 ( 16.435 2.632 0.000) 16.645 2.601 ( 5.496 11.038 0.000) 12.331 2.700 ( 13.770 -0.761 0.000) 13.791 3.058 ( 0.057 -1.125 0.000) 1.127 3.571 ( 9.204 14.486 0.000) 17.163 4.228 ( 17.828 -0.993 0.000) 17.856 4.949 ( -9.350 -2.027 0.000) 9.567 8.455 ( -11.074 -6.263 0.000) 12.722 8.847 ( 26.162 -24.216 0.000) 35.649 9.120 ( 13.497 -28.001 0.000) 31.084 10.052 ( 21.325 9.172 0.000) 23.214 11.806 ( -1.738 10.537 0.000) 10.680 11.942 ( 6.043 12.305 0.000) 13.708 12.486 ( -1.443 -13.551 0.000) 13.628 12.952 ( -13.215 -14.717 0.000) 19.779 13.134 ( -6.759 -10.918 0.000) 12.841 14.181 ( 12.466 16.332 0.000) 20.546 15.160 ( -9.742 -0.288 0.000) 9.746 15.600 ( -7.188 16.810 0.000) 18.283======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.548 ( 19.938 4.618 0.000) 20.466 1.686 ( 8.610 4.691 0.000) 9.805 1.903 ( 0.629 0.930 0.000) 1.123 2.007 ( 6.177 1.206 0.000) 6.294 2.210 ( 3.770 11.829 0.000) 12.415 2.514 ( 4.199 0.675 0.000) 4.253 2.711 ( 6.935 7.447 0.000) 10.176 2.913 ( 7.161 -0.287 0.000) 7.167 3.050 ( -1.138 0.567 0.000) 1.272 3.828 ( 15.870 11.897 0.000) 19.834 4.567 ( 15.889 -0.362 0.000) 15.894 4.830 ( -2.606 -2.124 0.000) 3.361 8.185 ( -14.703 -0.314 0.000) 14.706 9.386 ( 27.581 -26.863 0.000) 38.501 9.470 ( 20.046 -41.202 0.000) 45.820 10.441 ( 17.828 -1.062 0.000) 17.859 11.760 ( -2.561 15.036 0.000) 15.252 12.003 ( 0.617 3.719 0.000) 3.770 12.483 ( -0.677 -16.958 0.000) 16.971 12.661 ( -16.185 -14.658 0.000) 21.836 13.021 ( -3.577 -7.216 0.000) 8.054 14.402 ( 9.696 17.846 0.000) 20.310 14.967 ( -9.615 0.452 0.000) 9.626 15.446 ( -8.017 21.435 0.000) 22.885======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.784 ( 2.424 7.814 0.000) 8.181 1.897 ( 7.545 2.269 0.000) 7.879 1.942 ( 10.616 2.994 0.000) 11.030 2.135 ( 5.814 0.558 0.000) 5.841 2.274 ( 2.601 12.972 0.000) 13.230 2.534 ( -0.501 5.139 0.000) 5.164 2.845 ( 5.733 3.132 0.000) 6.533 2.974 ( -0.566 0.136 0.000) 0.582 3.019 ( -1.722 0.611 0.000) 1.827 4.136 ( 13.987 8.386 0.000) 16.309 4.832 ( 1.996 -2.833 0.000) 3.466 4.833 ( 10.718 0.130 0.000) 10.719 7.920 ( -11.305 0.972 0.000) 11.347 9.851 ( 17.285 -42.170 0.000) 45.575 9.895 ( 22.840 -25.776 0.000) 34.439 10.744 ( 12.645 -17.285 0.000) 21.416 11.726 ( -0.194 17.172 0.000) 17.173 12.003 ( 0.246 -3.632 0.000) 3.640 12.326 ( -17.319 -9.758 0.000) 19.878 12.392 ( -8.466 -26.110 0.000) 27.449 13.022 ( 3.015 -0.968 0.000) 3.167 14.556 ( 5.822 18.878 0.000) 19.755 14.795 ( -7.403 2.749 0.000) 7.897 15.302 ( -6.213 24.317 0.000) 25.098======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( 0.545 8.355 0.000) 8.373 1.926 ( 0.434 0.630 0.000) 0.766 2.198 ( 8.689 5.175 0.000) 10.113 2.214 ( 2.027 0.845 0.000) 2.196 2.306 ( 0.465 13.603 0.000) 13.611 2.523 ( -0.329 7.209 0.000) 7.216 2.925 ( 2.341 2.958 0.000) 3.773 2.928 ( -2.582 -0.123 0.000) 2.585 2.990 ( -1.125 -0.293 0.000) 1.162 4.335 ( 5.428 6.417 0.000) 8.405 4.873 ( 1.450 -3.146 0.000) 3.464 4.977 ( 3.755 0.403 0.000) 3.776 7.763 ( -4.210 1.155 0.000) 4.366 10.102 ( 7.012 -35.682 0.000) 36.365 10.231 ( 9.647 -22.577 0.000) 24.552 10.924 ( 5.097 -36.508 0.000) 36.862 11.777 ( 5.630 9.341 0.000) 10.906 12.009 ( -13.526 6.081 0.000) 14.830 12.033 ( 2.751 -2.701 0.000) 3.855 12.209 ( -7.971 -37.173 0.000) 38.018 13.084 ( 2.085 0.148 0.000) 2.090 14.632 ( 1.905 19.425 0.000) 19.518 14.691 ( -2.820 4.993 0.000) 5.734 15.214 ( -2.358 25.813 0.000) 25.920======================= Grid point 28 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 14.585 14.585 0.000) 20.626 1.077 ( 13.617 13.617 0.000) 19.257 1.891 ( 1.662 1.662 0.000) 2.350 2.036 ( 10.727 10.727 0.000) 15.170 2.073 ( 5.903 5.903 0.000) 8.349 2.306 ( 10.735 10.735 0.000) 15.181 2.450 ( 5.885 5.885 0.000) 8.322 2.671 ( 8.489 8.489 0.000) 12.005 3.066 ( 2.954 2.954 0.000) 4.177 3.732 ( 12.564 12.564 0.000) 17.768 3.935 ( 7.129 7.129 0.000) 10.082 5.052 ( -7.908 -7.908 0.000) 11.184 8.215 ( -0.033 -0.033 0.000) 0.046 8.270 ( -9.448 -9.448 0.000) 13.361 8.907 ( -7.940 -7.940 0.000) 11.228 9.885 ( 11.854 11.854 0.000) 16.763 11.950 ( 6.973 6.973 0.000) 9.861 12.061 ( 12.895 12.895 0.000) 18.237 12.314 ( -13.091 -13.091 0.000) 18.514 12.912 ( -14.707 -14.707 0.000) 20.799 13.078 ( -8.397 -8.397 0.000) 11.875 14.234 ( 16.237 16.237 0.000) 22.962 15.259 ( -6.746 -6.746 0.000) 9.540 15.891 ( 6.112 6.112 0.000) 8.644======================= Grid point 29 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( 18.090 11.499 0.000) 21.435 1.430 ( 19.782 5.031 0.000) 20.411 1.917 ( 0.889 1.613 0.000) 1.842 2.086 ( 1.199 11.777 0.000) 11.837 2.324 ( 12.549 0.289 0.000) 12.552 2.413 ( 3.678 15.856 0.000) 16.277 2.688 ( 14.053 -0.055 0.000) 14.054 2.758 ( 1.948 2.863 0.000) 3.463 3.145 ( 2.955 9.343 0.000) 9.799 3.907 ( 8.699 18.663 0.000) 20.591 4.223 ( 18.301 1.299 0.000) 18.347 4.887 ( -7.943 -4.276 0.000) 9.020 8.189 ( -0.046 -19.223 0.000) 19.223 8.381 ( 15.619 -19.416 0.000) 24.919 8.717 ( -9.844 -13.258 0.000) 16.513 10.095 ( 9.493 -2.781 0.000) 9.892 12.017 ( -13.679 -15.259 0.000) 20.493 12.059 ( 3.350 13.575 0.000) 13.983 12.308 ( 8.263 6.230 0.000) 10.348 12.610 ( -15.389 -19.339 0.000) 24.715 12.930 ( -6.239 -9.644 0.000) 11.486 14.546 ( 14.887 19.354 0.000) 24.417 15.112 ( -7.612 -3.586 0.000) 8.414 15.939 ( -0.753 14.776 0.000) 14.795======================= Grid point 30 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.690 ( 19.052 9.722 0.000) 21.390 1.785 ( 14.814 5.538 0.000) 15.815 1.929 ( 0.549 1.581 0.000) 1.674 2.118 ( 2.425 9.763 0.000) 10.060 2.498 ( 4.823 15.930 0.000) 16.644 2.524 ( 7.362 0.639 0.000) 7.390 2.803 ( 3.310 1.090 0.000) 3.485 2.917 ( 8.267 1.290 0.000) 8.367 3.152 ( -1.791 9.223 0.000) 9.395 4.121 ( 12.400 16.844 0.000) 20.916 4.574 ( 16.450 1.599 0.000) 16.527 4.769 ( -3.517 -3.994 0.000) 5.322 8.141 ( -8.102 -5.818 0.000) 9.974 8.656 ( 7.137 -38.382 0.000) 39.039 8.780 ( 23.741 -31.187 0.000) 39.195 10.243 ( 4.767 -15.824 0.000) 16.527 11.746 ( -13.627 -27.201 0.000) 30.423 12.032 ( -7.934 4.888 0.000) 9.319 12.363 ( -7.246 -9.347 0.000) 11.826 12.371 ( -2.869 4.033 0.000) 4.949 12.870 ( 0.823 -8.372 0.000) 8.413 14.806 ( 11.236 21.351 0.000) 24.127 14.975 ( -6.079 0.890 0.000) 6.144 15.885 ( -4.048 20.485 0.000) 20.882======================= Grid point 31 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.933 ( 0.986 1.562 0.000) 1.847 1.978 ( 4.981 10.929 0.000) 12.011 2.064 ( 17.050 8.855 0.000) 19.212 2.195 ( 5.022 6.004 0.000) 7.828 2.591 ( 4.210 17.402 0.000) 17.904 2.622 ( 3.144 3.575 0.000) 4.761 2.884 ( 4.253 -0.046 0.000) 4.254 2.994 ( -0.330 2.701 0.000) 2.721 3.101 ( -2.862 7.872 0.000) 8.376 4.359 ( 10.805 13.539 0.000) 17.322 4.751 ( 1.138 -5.326 0.000) 5.446 4.849 ( 11.052 1.804 0.000) 11.198 7.926 ( -11.039 -1.352 0.000) 11.122 8.945 ( 19.400 -47.321 0.000) 51.144 9.271 ( 24.706 -34.795 0.000) 42.674 10.251 ( -4.575 -29.342 0.000) 29.697 11.476 ( -13.769 -38.288 0.000) 40.689 11.798 ( -12.361 -14.421 0.000) 18.994 12.241 ( -8.153 0.351 0.000) 8.160 12.313 ( -0.060 11.568 0.000) 11.568 12.927 ( 3.600 -8.168 0.000) 8.926 14.880 ( -3.489 6.001 0.000) 6.942 14.983 ( 6.706 22.480 0.000) 23.459 15.801 ( -3.958 23.834 0.000) 24.161======================= Grid point 32 (18/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.944 ( 0.296 1.144 0.000) 1.181 2.026 ( 0.874 12.849 0.000) 12.878 2.273 ( 2.208 5.288 0.000) 5.731 2.343 ( 9.206 9.234 0.000) 13.039 2.650 ( 1.499 19.290 0.000) 19.348 2.662 ( 1.038 6.056 0.000) 6.144 2.940 ( -3.359 2.347 0.000) 4.098 2.949 ( 1.977 -1.114 0.000) 2.269 3.055 ( -1.496 7.402 0.000) 7.552 4.514 ( 4.274 11.315 0.000) 12.095 4.782 ( 1.256 -6.032 0.000) 6.162 4.998 ( 3.874 1.889 0.000) 4.310 7.765 ( -4.460 -2.411 0.000) 5.069 9.322 ( 15.080 -40.636 0.000) 43.344 9.672 ( 12.964 -32.129 0.000) 34.646 10.082 ( -9.641 -45.825 0.000) 46.828 11.236 ( -8.473 -48.088 0.000) 48.828 11.624 ( -4.550 -17.815 0.000) 18.387 12.115 ( -3.636 -0.762 0.000) 3.715 12.319 ( 0.274 17.421 0.000) 17.423 12.980 ( 1.426 -9.789 0.000) 9.892 14.836 ( -1.049 9.516 0.000) 9.574 15.070 ( 2.195 22.984 0.000) 23.088 15.744 ( -1.587 25.400 0.000) 25.450======================= Grid point 42 (19/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.591 ( 15.682 15.682 0.000) 22.178 1.627 ( 14.129 14.129 0.000) 19.982 1.945 ( 1.048 1.048 0.000) 1.483 2.329 ( 5.830 5.830 0.000) 8.245 2.332 ( 6.879 6.879 0.000) 9.728 2.679 ( 5.779 5.779 0.000) 8.173 2.758 ( 12.023 12.023 0.000) 17.003 2.775 ( 0.482 0.482 0.000) 0.682 3.302 ( 4.571 4.571 0.000) 6.464 4.260 ( 13.623 13.623 0.000) 19.265 4.324 ( 12.234 12.234 0.000) 17.302 4.784 ( -5.878 -5.878 0.000) 8.313 7.868 ( -10.422 -10.422 0.000) 14.739 8.156 ( -2.879 -2.879 0.000) 4.071 8.463 ( -14.632 -14.632 0.000) 20.693 10.014 ( -4.388 -4.388 0.000) 6.205 11.607 ( -22.364 -22.364 0.000) 31.627 12.195 ( -21.644 -21.644 0.000) 30.609 12.303 ( 9.731 9.731 0.000) 13.762 12.471 ( 5.803 5.803 0.000) 8.206 12.749 ( -8.263 -8.263 0.000) 11.685 14.910 ( 17.014 17.014 0.000) 24.061 15.046 ( -2.713 -2.713 0.000) 3.837 16.145 ( 6.330 6.330 0.000) 8.952======================= Grid point 43 (20/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.918 ( 14.944 11.884 0.000) 19.093 1.934 ( 15.610 10.008 0.000) 18.543 1.964 ( 3.181 3.116 0.000) 4.453 2.344 ( 0.842 12.014 0.000) 12.043 2.544 ( 9.043 1.405 0.000) 9.151 2.769 ( 5.030 9.737 0.000) 10.959 2.804 ( 2.607 0.064 0.000) 2.608 3.009 ( 10.741 9.328 0.000) 14.226 3.322 ( -1.744 6.406 0.000) 6.639 4.461 ( 9.896 17.103 0.000) 19.760 4.646 ( 15.987 5.897 0.000) 17.040 4.676 ( -4.474 -5.331 0.000) 6.959 7.826 ( 6.320 -24.352 0.000) 25.158 8.129 ( -18.359 -15.772 0.000) 24.204 8.260 ( 12.725 -19.822 0.000) 23.555 9.918 ( -6.468 -15.421 0.000) 16.722 11.170 ( -21.979 -29.382 0.000) 36.693 11.746 ( -22.649 -24.612 0.000) 33.448 12.430 ( -9.711 0.752 0.000) 9.740 12.467 ( 6.496 10.417 0.000) 12.277 12.678 ( 0.987 -11.485 0.000) 11.527 15.016 ( -0.255 3.455 0.000) 3.464 15.202 ( 12.394 18.192 0.000) 22.013 16.207 ( 0.606 12.036 0.000) 12.051======================= Grid point 44 (21/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.963 ( 0.414 1.486 0.000) 1.543 2.190 ( 9.275 10.605 0.000) 14.089 2.274 ( 16.807 12.146 0.000) 20.737 2.368 ( 1.880 10.747 0.000) 10.910 2.684 ( 5.315 2.955 0.000) 6.081 2.864 ( 3.906 8.610 0.000) 9.454 2.870 ( 3.566 -0.646 0.000) 3.624 3.148 ( 3.203 13.989 0.000) 14.351 3.268 ( -3.061 7.724 0.000) 8.309 4.627 ( -0.402 -6.983 0.000) 6.995 4.645 ( 8.168 14.920 0.000) 17.009 4.914 ( 10.749 4.860 0.000) 11.797 7.785 ( -15.316 -18.373 0.000) 23.920 8.102 ( 21.017 -31.977 0.000) 38.265 8.617 ( 22.035 -29.520 0.000) 36.837 9.700 ( -16.958 -24.171 0.000) 29.527 10.738 ( -21.726 -35.185 0.000) 41.352 11.354 ( -15.679 -28.183 0.000) 32.251 12.203 ( -11.485 -4.499 0.000) 12.334 12.564 ( 3.497 11.447 0.000) 11.969 12.703 ( 0.914 -14.726 0.000) 14.755 15.029 ( 1.220 8.827 0.000) 8.911 15.395 ( 7.237 18.691 0.000) 20.043 16.194 ( -1.404 15.701 0.000) 15.763======================= Grid point 45 (22/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.969 ( 0.198 1.419 0.000) 1.432 2.289 ( 1.676 13.175 0.000) 13.282 2.415 ( 1.987 8.793 0.000) 9.014 2.551 ( 9.540 11.651 0.000) 15.058 2.757 ( 1.995 3.846 0.000) 4.333 2.896 ( -0.660 5.024 0.000) 5.067 2.923 ( 1.458 -1.161 0.000) 1.864 3.161 ( -0.535 20.145 0.000) 20.152 3.221 ( -1.364 8.476 0.000) 8.585 4.640 ( 0.852 -8.243 0.000) 8.287 4.762 ( 3.228 13.334 0.000) 13.720 5.059 ( 3.765 4.342 0.000) 5.747 7.568 ( -5.950 -20.520 0.000) 21.365 8.608 ( 28.145 -29.804 0.000) 40.993 9.029 ( 15.407 -31.744 0.000) 35.285 9.248 ( -26.963 -34.882 0.000) 44.088 10.355 ( -14.023 -39.637 0.000) 42.044 11.155 ( -4.709 -29.381 0.000) 29.756 12.031 ( -4.928 -7.553 0.000) 9.019 12.609 ( 1.112 11.854 0.000) 11.906 12.713 ( 0.194 -17.162 0.000) 17.163 15.050 ( 0.706 11.744 0.000) 11.766 15.489 ( 2.344 18.848 0.000) 18.993 16.170 ( -0.777 17.437 0.000) 17.454======================= Grid point 56 (23/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 0.837 0.837 0.000) 1.184 2.168 ( 12.861 12.861 0.000) 18.188 2.220 ( 15.772 15.772 0.000) 22.305 2.545 ( 5.163 5.163 0.000) 7.301 2.590 ( 5.976 5.976 0.000) 8.452 2.823 ( 1.981 1.981 0.000) 2.802 2.905 ( 5.576 5.576 0.000) 7.885 3.247 ( 12.727 12.727 0.000) 17.999 3.391 ( 1.006 1.006 0.000) 1.423 4.567 ( -5.331 -5.331 0.000) 7.539 4.762 ( 11.383 11.383 0.000) 16.098 4.805 ( 11.156 11.156 0.000) 15.777 7.439 ( -13.703 -13.703 0.000) 19.379 7.833 ( -13.723 -13.723 0.000) 19.407 8.043 ( -1.812 -1.812 0.000) 2.562 9.652 ( -12.546 -12.546 0.000) 17.743 10.615 ( -26.730 -26.730 0.000) 37.802 11.214 ( -27.805 -27.805 0.000) 39.323 12.403 ( -9.744 -9.744 0.000) 13.779 12.410 ( -8.698 -8.698 0.000) 12.301 12.641 ( 6.955 6.955 0.000) 9.836 15.106 ( 5.377 5.377 0.000) 7.604 15.509 ( 12.855 12.855 0.000) 18.180 16.370 ( 4.957 4.957 0.000) 7.010======================= Grid point 57 (24/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 0.536 1.197 0.000) 1.311 2.402 ( 9.945 10.771 0.000) 14.660 2.532 ( 15.297 13.841 0.000) 20.629 2.579 ( 0.846 9.812 0.000) 9.848 2.737 ( 6.275 2.322 0.000) 6.691 2.873 ( 2.597 1.047 0.000) 2.800 2.994 ( 2.910 6.113 0.000) 6.770 3.386 ( -0.938 4.306 0.000) 4.407 3.463 ( 8.419 15.913 0.000) 18.003 4.485 ( -2.574 -7.174 0.000) 7.622 4.925 ( 6.576 13.027 0.000) 14.592 5.032 ( 9.660 6.698 0.000) 11.755 7.196 ( -12.968 -31.576 0.000) 34.135 7.746 ( 8.187 -11.596 0.000) 14.195 8.171 ( 13.513 -14.720 0.000) 19.982 9.345 ( -20.699 -12.329 0.000) 24.092 10.118 ( -23.648 -27.420 0.000) 36.209 10.725 ( -19.647 -34.731 0.000) 39.903 12.079 ( -15.969 -7.478 0.000) 17.633 12.352 ( -2.663 -20.374 0.000) 20.547 12.744 ( 3.655 6.898 0.000) 7.807 15.210 ( 4.720 9.107 0.000) 10.257 15.707 ( 7.348 12.928 0.000) 14.870 16.425 ( 1.182 8.115 0.000) 8.201======================= Grid point 58 (25/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( 0.220 1.363 0.000) 1.381 2.529 ( 2.638 10.876 0.000) 11.192 2.600 ( 1.251 9.237 0.000) 9.321 2.792 ( 9.715 12.507 0.000) 15.837 2.821 ( 2.182 2.746 0.000) 3.507 2.911 ( 1.022 0.004 0.000) 1.022 2.998 ( -2.373 6.325 0.000) 6.755 3.369 ( -0.491 6.496 0.000) 6.514 3.565 ( 2.237 19.391 0.000) 19.520 4.466 ( 0.070 -9.116 0.000) 9.116 5.018 ( 2.549 12.198 0.000) 12.461 5.163 ( 3.416 5.885 0.000) 6.805 6.985 ( -6.333 -34.434 0.000) 35.012 8.103 ( 23.767 -22.005 0.000) 32.390 8.471 ( 12.450 -23.907 0.000) 26.954 8.833 ( -27.855 -8.307 0.000) 29.067 9.720 ( -13.921 -24.038 0.000) 27.778 10.482 ( -5.502 -38.342 0.000) 38.734 11.839 ( -6.969 -11.263 0.000) 13.245 12.313 ( -1.070 -22.889 0.000) 22.914 12.790 ( 1.128 6.776 0.000) 6.869 15.278 ( 1.839 10.808 0.000) 10.963 15.802 ( 2.353 12.896 0.000) 13.109 16.434 ( 0.067 9.728 0.000) 9.728======================= Grid point 70 (26/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( 0.820 0.820 0.000) 1.160 2.596 ( 8.286 8.286 0.000) 11.719 2.719 ( 3.422 3.422 0.000) 4.840 2.792 ( 4.252 4.252 0.000) 6.014 2.805 ( 13.254 13.254 0.000) 18.744 2.904 ( 1.626 1.626 0.000) 2.300 3.106 ( 4.448 4.448 0.000) 6.291 3.447 ( 2.212 2.212 0.000) 3.128 3.740 ( 11.720 11.720 0.000) 16.574 4.359 ( -5.160 -5.160 0.000) 7.298 5.136 ( 7.478 7.478 0.000) 10.575 5.165 ( 6.936 6.936 0.000) 9.809 6.660 ( -22.288 -22.288 0.000) 31.520 7.638 ( 2.450 2.450 0.000) 3.464 8.039 ( 0.291 0.291 0.000) 0.412 9.133 ( -12.481 -12.481 0.000) 17.650 9.668 ( -18.009 -18.009 0.000) 25.469 10.056 ( -29.918 -29.918 0.000) 42.310 11.914 ( -14.183 -14.183 0.000) 20.058 11.957 ( -12.771 -12.771 0.000) 18.061 12.844 ( 3.436 3.436 0.000) 4.860 15.369 ( 6.633 6.633 0.000) 9.381 15.906 ( 7.287 7.287 0.000) 10.305 16.532 ( 3.241 3.241 0.000) 4.584======================= Grid point 71 (27/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( 0.305 0.980 0.000) 1.027 2.707 ( 2.602 6.967 0.000) 7.437 2.750 ( 0.875 5.363 0.000) 5.434 2.871 ( 2.601 2.603 0.000) 3.679 2.923 ( 0.197 1.027 0.000) 1.045 3.029 ( 8.837 11.026 0.000) 14.130 3.139 ( -1.626 7.172 0.000) 7.354 3.477 ( 0.792 4.416 0.000) 4.487 3.900 ( 4.032 14.109 0.000) 14.674 4.296 ( -1.276 -7.682 0.000) 7.788 5.226 ( 2.258 8.543 0.000) 8.836 5.274 ( 3.068 5.020 0.000) 5.883 6.346 ( -8.583 -28.110 0.000) 29.391 7.830 ( 13.060 -3.719 0.000) 13.579 8.103 ( 3.543 -13.475 0.000) 13.933 8.780 ( -19.037 0.211 0.000) 19.039 9.419 ( -6.807 -7.036 0.000) 9.790 9.681 ( -7.835 -41.376 0.000) 42.112 11.620 ( -9.139 -10.107 0.000) 13.627 11.845 ( -2.684 -23.212 0.000) 23.366 12.887 ( 1.019 3.236 0.000) 3.393 15.460 ( 2.404 7.411 0.000) 7.791 15.999 ( 2.318 7.225 0.000) 7.588 16.569 ( 0.772 4.362 0.000) 4.430======================= Grid point 84 (28/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.035 ( 0.356 0.356 0.000) 0.504 2.797 ( 2.195 2.195 0.000) 3.105 2.808 ( 1.090 1.090 0.000) 1.542 2.922 ( 1.991 1.991 0.000) 2.815 2.939 ( 0.321 0.321 0.000) 0.455 3.194 ( 4.732 4.732 0.000) 6.692 3.247 ( 3.192 3.192 0.000) 4.514 3.539 ( 1.674 1.674 0.000) 2.367 4.099 ( 5.366 5.366 0.000) 7.588 4.185 ( -3.012 -3.012 0.000) 4.259 5.342 ( 2.786 2.786 0.000) 3.940 5.347 ( 2.303 2.303 0.000) 3.256 5.947 ( -10.982 -10.982 0.000) 15.530 7.931 ( -4.235 -4.235 0.000) 5.990 7.945 ( 11.592 11.592 0.000) 16.394 8.764 ( -5.249 -5.249 0.000) 7.423 8.977 ( -22.134 -22.134 0.000) 31.302 9.382 ( 0.951 0.951 0.000) 1.344 11.466 ( -6.713 -6.713 0.000) 9.494 11.488 ( -8.525 -8.525 0.000) 12.057 12.926 ( 0.927 0.927 0.000) 1.311 15.561 ( 2.618 2.618 0.000) 3.702 16.092 ( 2.293 2.293 0.000) 3.243 16.621 ( 1.170 1.170 0.000) 1.655======================= Grid point 169 (29/84) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.383 ( 0.000 0.000 17.266) 17.266 0.383 ( -0.000 -0.000 17.266) 17.266 0.628 ( 0.000 0.000 28.049) 28.049 1.607 ( 0.000 0.000 -10.704) 10.704 1.607 ( 0.000 0.000 -10.704) 10.704 1.953 ( 0.000 0.000 4.696) 4.696 1.953 ( 0.000 0.000 4.696) 4.696 2.618 ( -0.000 -0.000 -12.667) 12.667 3.168 ( 0.000 0.000 0.498) 0.498 3.168 ( 0.000 0.000 0.498) 0.498 3.670 ( 0.000 0.000 4.222) 4.222 5.719 ( 0.000 0.000 -0.005) 0.005 8.179 ( 0.000 0.000 1.369) 1.369 8.179 ( 0.000 0.000 1.369) 1.369 8.655 ( -0.000 -0.000 -1.681) 1.681 8.655 ( 0.000 0.000 -1.681) 1.681 9.183 ( 0.000 0.000 0.669) 0.669 12.737 ( 0.000 0.000 -0.347) 0.347 13.490 ( 0.000 0.000 -0.269) 0.269 13.490 ( -0.000 0.000 -0.269) 0.269 13.511 ( 0.000 0.000 0.460) 0.460 13.511 ( 0.000 0.000 0.460) 0.460 15.109 ( -0.000 -0.000 2.339) 2.339 15.782 ( 0.000 0.000 -0.230) 0.230======================= Grid point 170 (30/84) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( 7.054 0.000 14.590) 16.206 0.689 ( 23.000 0.000 9.463) 24.871 0.996 ( 32.197 0.000 10.636) 33.908 1.641 ( 3.186 0.000 -10.188) 10.675 1.759 ( 10.195 0.000 -9.181) 13.719 1.963 ( 1.110 0.000 4.494) 4.629 2.006 ( 5.124 0.000 0.430) 5.142 2.421 ( -2.175 0.000 1.165) 2.467 3.160 ( -0.777 0.000 0.454) 0.900 3.245 ( 3.433 0.000 0.299) 3.446 3.672 ( 5.046 0.000 0.143) 5.048 5.544 ( -13.272 0.000 2.745) 13.553 8.303 ( 12.279 0.000 1.316) 12.349 8.776 ( 12.115 0.000 -1.585) 12.218 8.784 ( 10.191 0.000 0.436) 10.200 9.167 ( 0.158 0.000 0.435) 0.462 9.858 ( 84.637 0.000 -52.076) 99.375 12.693 ( -4.616 0.000 0.295) 4.626 13.045 ( -32.155 0.000 33.763) 46.625 13.454 ( -3.891 0.000 -0.384) 3.910 13.480 ( -2.925 0.000 0.570) 2.980 13.607 ( 9.181 0.000 4.071) 10.043 15.044 ( -1.775 0.000 -19.566) 19.647 15.726 ( -5.309 0.000 -0.556) 5.338======================= Grid point 171 (31/84) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.729 ( 15.697 0.000 3.780) 16.146 1.133 ( 20.631 0.000 5.398) 21.325 1.641 ( 29.164 0.000 -0.588) 29.170 1.722 ( 4.831 0.000 -8.558) 9.828 1.890 ( 5.278 0.000 2.035) 5.657 1.997 ( 2.237 0.000 3.718) 4.339 2.198 ( 12.930 0.000 -6.968) 14.688 2.541 ( 11.204 0.000 4.095) 11.929 3.138 ( -1.476 0.000 0.339) 1.514 3.291 ( 2.243 0.000 1.021) 2.464 3.878 ( 14.818 0.000 -2.589) 15.043 5.254 ( -14.929 0.000 2.727) 15.176 8.647 ( 22.077 0.000 1.164) 22.107 8.819 ( -8.255 0.000 4.332) 9.322 9.118 ( 22.142 0.000 -1.312) 22.181 9.351 ( 18.492 0.000 0.043) 18.492 10.974 ( 36.988 0.000 -26.640) 45.583 12.412 ( -23.189 0.000 26.250) 35.025 12.660 ( -5.846 0.000 1.860) 6.135 13.333 ( -8.321 0.000 -0.069) 8.322 13.400 ( -5.234 0.000 0.235) 5.239 13.826 ( 12.141 0.000 7.079) 14.054 15.046 ( 0.600 0.000 -20.747) 20.755 15.578 ( -9.536 0.000 -1.905) 9.725======================= Grid point 172 (32/84) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( 19.939 0.000 -0.664) 19.950 1.469 ( 12.873 0.000 2.977) 13.212 1.832 ( 6.618 0.000 -5.567) 8.648 1.869 ( 1.846 0.000 -1.881) 2.635 2.048 ( 2.881 0.000 2.395) 3.747 2.238 ( 21.654 0.000 0.392) 21.657 2.415 ( 7.694 0.000 -3.763) 8.565 2.795 ( 13.305 0.000 5.507) 14.400 3.103 ( -1.991 0.000 0.198) 2.000 3.391 ( 9.158 0.000 -0.736) 9.187 4.210 ( 17.859 0.000 -2.462) 18.028 4.997 ( -10.261 0.000 2.241) 10.503 8.559 ( -16.560 0.000 4.505) 17.162 9.143 ( 27.420 0.000 0.942) 27.436 9.626 ( 28.730 0.000 -0.902) 28.744 9.757 ( 20.780 0.000 0.790) 20.795 11.506 ( 18.417 0.000 -8.473) 20.273 12.022 ( -15.287 0.000 11.933) 19.394 12.599 ( -0.572 0.000 -2.517) 2.581 13.127 ( -12.601 0.000 0.346) 12.606 13.274 ( -7.455 0.000 -0.236) 7.459 14.063 ( 11.543 0.000 6.680) 13.336 15.033 ( -2.365 0.000 -9.807) 10.088 15.362 ( -11.977 0.000 -3.887) 12.592======================= Grid point 173 (33/84) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.493 ( 20.782 0.000 -0.962) 20.805 1.639 ( 5.061 0.000 0.632) 5.100 1.894 ( 1.045 0.000 -0.059) 1.046 1.983 ( 8.156 0.000 -2.154) 8.435 2.104 ( 2.604 0.000 1.237) 2.883 2.489 ( 1.279 0.000 -1.929) 2.314 2.566 ( 11.034 0.000 -2.018) 11.217 3.013 ( 7.734 0.000 6.624) 10.183 3.061 ( -2.168 0.000 0.081) 2.170 3.656 ( 16.442 0.000 -3.611) 16.834 4.550 ( 16.000 0.000 -1.782) 16.099 4.871 ( -2.346 0.000 1.613) 2.847 8.206 ( -18.271 0.000 1.771) 18.357 9.692 ( 27.271 0.000 0.703) 27.280 10.132 ( 16.772 0.000 0.530) 16.781 10.226 ( 31.598 0.000 -0.418) 31.601 11.630 ( -6.192 0.000 3.430) 7.079 11.903 ( 3.869 0.000 -1.659) 4.210 12.654 ( 6.231 0.000 -3.026) 6.927 12.836 ( -16.876 0.000 0.718) 16.891 13.110 ( -8.948 0.000 -0.722) 8.977 14.269 ( 9.070 0.000 6.087) 10.923 14.940 ( -7.292 0.000 -1.276) 7.403 15.133 ( -10.303 0.000 -5.821) 11.834======================= Grid point 174 (34/84) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.701 ( 1.802 0.000 -0.084) 1.803 1.880 ( 13.830 0.000 0.842) 13.856 1.923 ( 5.977 0.000 0.121) 5.978 2.124 ( 5.200 0.000 -0.598) 5.234 2.150 ( 2.420 0.000 0.448) 2.461 2.481 ( -1.328 0.000 1.053) 1.695 2.708 ( 3.603 0.000 -5.486) 6.563 3.021 ( -1.795 0.000 0.019) 1.795 3.092 ( 0.922 0.000 7.128) 7.187 3.968 ( 13.630 0.000 -6.811) 15.237 4.818 ( 10.750 0.000 -1.000) 10.797 4.890 ( 3.323 0.000 2.084) 3.923 7.876 ( -14.320 0.000 -2.677) 14.568 10.179 ( 21.074 0.000 0.523) 21.080 10.404 ( 10.564 0.000 0.463) 10.574 10.850 ( 31.260 0.000 0.042) 31.260 11.483 ( -6.530 0.000 -0.842) 6.584 11.980 ( 2.680 0.000 0.606) 2.747 12.462 ( -21.077 0.000 0.973) 21.100 12.813 ( 8.636 0.000 -1.364) 8.743 12.935 ( -8.386 0.000 -1.150) 8.465 14.414 ( 5.506 0.000 6.102) 8.219 14.767 ( -9.006 0.000 0.043) 9.006 14.972 ( -6.259 0.000 -4.126) 7.497======================= Grid point 175 (35/84) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( 0.473 0.000 -0.126) 0.490 1.922 ( 0.424 0.000 0.234) 0.484 2.165 ( 0.630 0.000 0.324) 0.708 2.203 ( 10.684 0.000 4.273) 11.507 2.212 ( 2.052 0.000 -0.394) 2.089 2.448 ( -1.913 0.000 1.374) 2.355 2.722 ( -1.179 0.000 -8.277) 8.360 2.995 ( -0.723 0.000 0.005) 0.723 3.087 ( -0.514 0.000 6.882) 6.901 4.156 ( 4.992 0.000 -9.059) 10.343 4.949 ( 2.518 0.000 2.860) 3.810 4.969 ( 3.480 0.000 -0.231) 3.487 7.675 ( -5.460 0.000 -6.038) 8.141 10.478 ( 8.271 0.000 0.451) 8.283 10.544 ( 3.548 0.000 0.869) 3.653 11.395 ( -2.260 0.000 -3.467) 4.139 11.438 ( 27.409 0.000 0.222) 27.410 12.012 ( -23.782 0.000 1.202) 23.813 12.012 ( 0.738 0.000 1.825) 1.969 12.807 ( -3.756 0.000 -1.427) 4.018 12.946 ( 3.895 0.000 0.355) 3.911 14.486 ( 1.902 0.000 6.160) 6.447 14.630 ( -4.064 0.000 -0.953) 4.174 14.886 ( -2.289 0.000 -2.222) 3.191======================= Grid point 183 (36/84) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( 6.169 6.169 10.602) 13.730 0.668 ( 11.126 11.126 10.047) 18.668 1.356 ( 25.071 25.071 5.421) 35.867 1.727 ( 5.492 5.492 -10.053) 12.704 1.791 ( 4.383 4.383 -4.225) 7.501 2.039 ( 4.621 4.621 3.945) 7.634 2.053 ( 6.358 6.358 -4.216) 9.931 2.421 ( 2.782 2.782 1.960) 4.396 3.133 ( -3.343 -3.343 0.330) 4.740 3.327 ( 7.789 7.789 0.621) 11.032 3.699 ( 3.812 3.812 -0.930) 5.471 5.443 ( -9.467 -9.467 2.827) 13.683 8.205 ( 1.085 1.085 1.604) 2.220 8.564 ( -4.652 -4.652 -0.531) 6.600 9.123 ( -3.141 -3.141 0.678) 4.493 9.183 ( 21.761 21.761 0.753) 30.783 10.537 ( 44.946 44.946 -40.235) 75.228 12.642 ( -5.131 -5.131 -0.972) 7.321 12.807 ( -20.129 -20.129 37.933) 47.427 13.351 ( -7.270 -7.270 -0.132) 10.282 13.382 ( -6.017 -6.017 0.575) 8.528 13.757 ( 11.110 11.110 5.902) 16.784 15.134 ( 5.623 5.623 -24.984) 26.219 15.688 ( -3.546 -3.546 -1.776) 5.320======================= Grid point 184 (37/84) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 14.977 6.759 2.339) 16.597 1.046 ( 22.236 -2.999 6.039) 23.236 1.760 ( 8.625 10.636 -3.395) 14.108 1.837 ( 6.085 5.440 -3.133) 8.743 1.929 ( 14.382 5.524 0.812) 15.428 2.119 ( 4.064 9.614 3.056) 10.876 2.260 ( 13.498 7.127 -7.516) 17.014 2.566 ( 10.663 3.277 3.899) 11.817 3.070 ( -2.437 -3.771 -0.068) 4.490 3.456 ( 4.690 13.330 0.709) 14.149 3.874 ( 14.058 -0.072 -2.078) 14.210 5.211 ( -12.914 -4.337 2.759) 13.900 8.412 ( 18.109 -16.164 1.339) 24.310 8.573 ( 3.036 -18.002 1.739) 18.338 9.025 ( -4.121 -4.307 0.339) 5.971 9.637 ( 22.879 17.484 1.878) 28.856 11.263 ( 28.647 23.338 -20.087) 42.057 12.384 ( -18.041 -2.472 21.839) 28.435 12.550 ( -6.241 -10.441 1.641) 12.274 13.186 ( -9.660 -12.075 0.461) 15.470 13.266 ( -6.128 -9.862 0.367) 11.616 13.997 ( 12.809 13.892 6.914) 20.121 15.193 ( -0.111 8.561 -15.823) 17.991 15.598 ( -5.378 3.523 -6.128) 8.882======================= Grid point 185 (38/84) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 19.489 5.506 -0.826) 20.269 1.451 ( 17.525 -1.481 3.365) 17.907 1.851 ( 3.614 5.012 -5.070) 7.993 1.895 ( 2.088 1.891 -0.023) 2.817 2.152 ( 4.371 9.977 1.705) 11.025 2.325 ( 15.421 3.387 1.530) 15.862 2.499 ( 9.075 9.619 -5.944) 14.499 2.793 ( 11.474 -0.139 5.133) 12.571 3.047 ( 0.048 -2.384 -1.035) 2.600 3.566 ( 8.086 14.740 -0.303) 16.815 4.204 ( 18.094 -0.357 -1.908) 18.198 4.977 ( -9.865 -2.055 2.225) 10.320 8.508 ( -11.435 -6.630 4.291) 13.897 8.858 ( 25.976 -24.141 0.942) 35.474 9.110 ( 13.908 -28.229 -0.861) 31.481 10.066 ( 20.402 9.988 1.193) 22.747 11.692 ( 14.685 15.921 -5.776) 22.416 12.091 ( -10.994 6.030 8.790) 15.313 12.455 ( -2.838 -13.408 -2.660) 13.961 12.964 ( -12.961 -14.344 0.904) 19.354 13.135 ( -6.953 -10.575 0.092) 12.657 14.246 ( 12.158 15.844 6.083) 20.877 15.129 ( -6.171 3.155 -3.567) 7.795 15.484 ( -5.970 14.507 -9.173) 18.172======================= Grid point 186 (39/84) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( 20.444 4.751 -0.864) 21.007 1.701 ( 7.640 5.249 1.351) 9.368 1.901 ( 1.337 1.142 -0.492) 1.826 1.979 ( 6.876 0.991 -2.030) 7.237 2.223 ( 3.159 11.376 1.092) 11.857 2.532 ( 4.237 1.295 1.432) 4.656 2.640 ( 7.250 8.479 -4.593) 12.065 2.967 ( 4.574 -3.526 2.615) 6.340 3.065 ( 1.935 0.849 1.766) 2.754 3.794 ( 14.196 12.649 -2.699) 19.204 4.549 ( 16.231 0.097 -1.386) 16.291 4.850 ( -2.721 -2.123 1.609) 3.807 8.207 ( -17.025 -0.261 1.802) 17.122 9.394 ( 27.460 -26.982 0.680) 38.504 9.473 ( 20.629 -41.363 0.197) 46.222 10.434 ( 16.777 -1.228 -0.561) 16.831 11.797 ( -2.854 14.775 3.357) 15.418 11.992 ( 0.263 4.293 -1.041) 4.425 12.441 ( -0.071 -17.140 -3.473) 17.489 12.677 ( -15.919 -14.202 1.183) 21.366 13.016 ( -4.008 -7.031 -0.399) 8.103 14.464 ( 9.618 17.260 5.510) 20.513 14.970 ( -9.169 0.793 0.291) 9.207 15.366 ( -5.968 21.510 -7.032) 23.404======================= Grid point 187 (40/84) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 2.297 7.899 -0.021) 8.226 1.905 ( 6.215 1.884 0.684) 6.530 1.949 ( 13.268 3.413 0.395) 13.706 2.118 ( 6.092 0.136 -1.312) 6.234 2.275 ( 2.029 12.156 0.124) 12.325 2.557 ( -0.249 5.769 1.989) 6.107 2.757 ( 3.569 5.187 -5.115) 8.112 2.987 ( -0.696 -2.528 -0.523) 2.674 3.095 ( -0.016 0.090 5.589) 5.590 4.068 ( 12.229 9.668 -5.484) 16.526 4.821 ( 10.678 0.332 -0.712) 10.707 4.861 ( 3.178 -2.859 1.948) 4.697 7.892 ( -13.872 1.332 -2.375) 14.137 9.860 ( 17.410 -42.164 0.710) 45.622 9.902 ( 22.738 -25.851 0.577) 34.433 10.722 ( 12.263 -17.872 -1.770) 21.747 11.737 ( -1.349 17.967 0.906) 18.040 12.005 ( 0.909 -4.581 0.136) 4.673 12.331 ( -15.566 -12.199 0.466) 19.782 12.386 ( -9.192 -22.573 -0.539) 24.379 13.013 ( 3.200 -0.782 -0.757) 3.380 14.617 ( 5.780 17.909 5.408) 19.580 14.797 ( -7.677 3.130 0.163) 8.292 15.256 ( -4.876 24.333 -4.114) 25.155======================= Grid point 188 (41/84) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.808 ( 0.536 8.342 -0.141) 8.360 1.929 ( 0.365 0.619 0.213) 0.749 2.200 ( 2.055 0.436 -1.097) 2.370 2.245 ( 10.630 4.435 3.874) 12.152 2.302 ( 0.686 12.351 -0.463) 12.379 2.538 ( -1.575 7.455 1.451) 7.757 2.774 ( -0.922 5.453 -6.488) 8.525 2.975 ( -0.306 -1.860 -0.845) 2.066 3.078 ( -0.877 -0.864 5.832) 5.960 4.239 ( 4.572 8.111 -7.422) 11.907 4.917 ( 2.106 -3.332 2.966) 4.933 4.973 ( 3.834 0.501 -0.378) 3.885 7.696 ( -5.335 1.827 -5.498) 7.876 10.108 ( 6.856 -35.861 0.571) 36.515 10.237 ( 9.631 -22.573 0.512) 24.547 10.901 ( 5.126 -36.065 -1.999) 36.482 11.777 ( 5.728 9.619 0.152) 11.196 12.015 ( -12.969 4.843 0.572) 13.856 12.047 ( 2.408 -3.953 1.078) 4.753 12.207 ( -8.075 -34.783 -0.245) 35.709 13.081 ( 2.348 0.072 -0.225) 2.360 14.672 ( -1.288 7.428 -0.078) 7.540 14.708 ( 0.176 16.648 5.151) 17.427 15.186 ( -1.919 25.523 -2.678) 25.735======================= Grid point 197 (42/84) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( 13.518 13.518 0.111) 19.117 1.143 ( 12.739 12.739 5.810) 18.929 1.894 ( 1.959 1.959 0.455) 2.807 1.985 ( 7.114 7.114 -7.244) 12.397 2.059 ( 10.077 10.077 1.885) 14.375 2.326 ( 9.679 9.679 1.285) 13.748 2.426 ( 9.554 9.554 -2.023) 13.662 2.690 ( 7.534 7.534 1.572) 10.770 3.033 ( 0.699 0.699 -2.653) 2.831 3.741 ( 12.554 12.554 0.725) 17.768 3.918 ( 7.493 7.493 -1.383) 10.687 5.086 ( -8.134 -8.134 2.652) 11.805 8.233 ( -0.266 -0.266 1.587) 1.631 8.290 ( -8.972 -8.972 1.430) 12.768 8.912 ( -8.015 -8.015 0.456) 11.344 9.928 ( 11.906 11.906 3.489) 17.196 11.718 ( 20.740 20.740 -10.372) 31.111 12.289 ( -13.276 -13.276 -2.020) 18.884 12.343 ( -2.691 -2.691 14.367) 14.862 12.919 ( -14.570 -14.570 0.533) 20.611 13.085 ( -8.331 -8.331 0.621) 11.799 14.298 ( 15.832 15.832 6.110) 23.208 15.228 ( -3.800 -3.800 -3.559) 6.445 15.730 ( 7.418 7.418 -12.902) 16.629======================= Grid point 198 (43/84) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 17.951 11.639 -0.807) 21.409 1.473 ( 18.549 5.207 3.865) 19.650 1.923 ( 0.905 1.687 0.500) 1.978 2.043 ( 1.796 12.085 -4.169) 12.910 2.308 ( 11.620 1.724 -0.390) 11.754 2.453 ( 5.572 13.846 2.657) 15.159 2.663 ( 11.265 4.919 -1.632) 12.400 2.789 ( 3.981 -0.588 2.452) 4.712 3.092 ( 3.564 6.981 -4.724) 9.152 3.906 ( 7.946 18.873 -0.017) 20.478 4.214 ( 18.493 1.944 -0.721) 18.609 4.915 ( -8.371 -4.359 2.156) 9.681 8.222 ( 0.887 -20.517 2.594) 20.700 8.393 ( 15.100 -19.361 1.128) 24.578 8.714 ( -10.556 -12.618 -0.219) 16.453 10.120 ( 7.899 -2.766 2.046) 8.616 11.976 ( -6.760 -4.884 -2.600) 8.736 12.069 ( 2.630 2.262 -0.048) 3.470 12.329 ( 0.622 6.484 1.721) 6.737 12.625 ( -14.563 -19.228 1.163) 24.148 12.936 ( -6.454 -9.464 0.538) 11.468 14.600 ( 14.406 18.709 4.950) 24.126 15.113 ( -6.836 -2.934 0.024) 7.439 15.824 ( 1.856 16.184 -9.862) 19.043======================= Grid point 199 (44/84) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 19.513 9.965 -0.519) 21.917 1.806 ( 13.874 5.800 2.044) 15.175 1.935 ( 0.532 1.657 0.454) 1.799 2.085 ( 2.898 9.905 -3.027) 10.755 2.468 ( 5.164 8.340 -0.652) 9.831 2.584 ( 6.767 8.110 3.442) 11.109 2.781 ( 3.604 3.127 -1.791) 5.096 2.926 ( 6.754 0.612 0.659) 6.813 3.129 ( 0.286 6.241 -2.150) 6.607 4.101 ( 11.345 17.494 -1.484) 20.903 4.567 ( 16.568 2.130 -0.514) 16.712 4.790 ( -3.653 -3.969 1.619) 5.631 8.166 ( -10.329 -5.479 2.093) 11.878 8.645 ( 8.625 -39.246 -0.785) 40.191 8.792 ( 23.125 -31.124 0.834) 38.784 10.236 ( 3.407 -15.699 -0.553) 16.074 11.728 ( -13.241 -27.113 -1.458) 30.209 12.059 ( -9.121 3.114 2.338) 9.918 12.323 ( -2.453 -0.020 -2.205) 3.299 12.413 ( -5.910 -3.193 2.116) 7.043 12.866 ( 0.227 -8.373 -0.255) 8.380 14.848 ( 9.989 19.370 3.902) 22.140 14.986 ( -5.095 2.127 0.842) 5.584 15.815 ( -2.183 21.282 -6.046) 22.232======================= Grid point 200 (45/84) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.937 ( 0.852 1.563 0.379) 1.820 1.982 ( 4.408 11.346 0.431) 12.180 2.069 ( 17.683 8.337 0.394) 19.554 2.173 ( 5.534 6.007 -1.911) 8.389 2.541 ( 2.521 10.876 -1.840) 11.315 2.688 ( 3.898 9.884 3.589) 11.215 2.861 ( 3.970 1.882 -1.948) 4.806 2.982 ( -0.655 4.286 -1.131) 4.481 3.115 ( -1.687 3.219 1.054) 3.784 4.318 ( 9.687 14.829 -3.140) 17.989 4.776 ( 1.763 -5.377 1.852) 5.954 4.845 ( 11.169 2.074 -0.298) 11.364 7.906 ( -13.037 -0.862 -1.630) 13.167 8.951 ( 19.655 -47.451 0.506) 51.363 9.278 ( 24.597 -34.848 0.540) 42.657 10.228 ( -4.786 -29.088 -1.856) 29.538 11.467 ( -13.313 -37.923 -0.764) 40.199 11.810 ( -12.730 -14.746 0.942) 19.503 12.235 ( -6.791 0.561 -0.296) 6.820 12.341 ( -1.201 11.720 2.024) 11.954 12.920 ( 3.700 -8.155 -0.611) 8.976 14.868 ( -3.392 6.362 -0.551) 7.231 15.042 ( 6.354 21.212 4.746) 22.646 15.759 ( -2.964 24.172 -3.678) 24.630======================= Grid point 201 (46/84) =======================q-point: ( 0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( 0.238 1.191 0.215) 1.233 2.025 ( 0.775 12.838 -0.144) 12.863 2.253 ( 2.272 5.173 -1.646) 5.885 2.370 ( 10.312 8.117 2.181) 13.304 2.571 ( 0.423 10.921 -3.453) 11.461 2.736 ( 0.691 14.513 3.251) 14.888 2.913 ( 0.757 4.677 -1.972) 5.132 2.942 ( -1.826 1.215 -1.025) 2.421 3.075 ( -1.475 2.138 1.545) 3.022 4.454 ( 3.689 13.043 -4.295) 14.218 4.821 ( 1.755 -6.263 2.562) 6.991 4.996 ( 3.932 2.049 -0.141) 4.436 7.717 ( -5.246 -1.120 -3.925) 6.647 9.326 ( 14.810 -40.788 0.340) 43.395 9.678 ( 12.898 -32.262 0.408) 34.747 10.064 ( -9.236 -45.749 -1.534) 46.697 11.234 ( -8.192 -47.433 -0.081) 48.135 11.630 ( -4.726 -17.837 0.478) 18.459 12.121 ( -3.439 -1.276 0.501) 3.703 12.334 ( -0.020 17.836 1.198) 17.876 12.975 ( 1.506 -9.935 -0.406) 10.057 14.823 ( -1.124 9.490 -1.028) 9.611 15.128 ( 2.189 22.126 4.937) 22.776 15.715 ( -1.285 25.528 -2.655) 25.698======================= Grid point 211 (47/84) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 15.921 15.921 -0.483) 22.520 1.667 ( 13.664 13.664 3.606) 19.658 1.950 ( 1.003 1.003 0.382) 1.468 2.270 ( 7.187 7.187 -5.362) 11.492 2.342 ( 5.572 5.572 1.033) 7.947 2.718 ( 5.769 5.769 3.111) 8.731 2.765 ( 12.173 12.173 0.558) 17.225 2.776 ( 0.183 0.183 0.682) 0.729 3.230 ( 4.925 4.925 -6.445) 9.489 4.267 ( 13.540 13.540 0.559) 19.156 4.316 ( 12.229 12.229 -0.644) 17.307 4.809 ( -6.059 -6.059 1.947) 8.787 7.884 ( -10.886 -10.886 1.239) 15.444 8.167 ( -3.142 -3.142 0.999) 4.554 8.466 ( -14.596 -14.596 0.229) 20.643 10.030 ( -5.228 -5.228 1.245) 7.498 11.587 ( -21.993 -21.993 -1.666) 31.148 12.202 ( -21.792 -21.792 0.520) 30.823 12.306 ( 10.030 10.030 0.056) 14.184 12.480 ( 5.415 5.415 0.908) 7.712 12.758 ( -8.298 -8.298 0.701) 11.755 14.945 ( 14.672 14.672 3.298) 21.010 15.059 ( -0.885 -0.885 1.019) 1.614 16.064 ( 8.038 8.038 -7.011) 13.355======================= Grid point 212 (48/84) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.918 ( 16.092 12.779 0.082) 20.549 1.962 ( 13.835 9.788 2.035) 17.069 1.967 ( 3.284 2.896 0.657) 4.428 2.316 ( 1.234 12.299 -2.784) 12.670 2.524 ( 8.824 1.046 -1.177) 8.963 2.783 ( 2.428 1.244 -1.154) 2.962 2.819 ( 4.609 7.722 3.704) 9.726 3.018 ( 10.726 9.649 0.798) 14.450 3.268 ( -0.496 6.246 -4.774) 7.877 4.453 ( 9.215 17.571 -0.585) 19.849 4.645 ( 15.881 5.632 -0.048) 16.850 4.698 ( -4.312 -5.034 1.639) 6.828 7.835 ( 6.013 -26.011 0.723) 26.707 8.123 ( -17.975 -14.642 -0.310) 23.185 8.271 ( 11.783 -19.989 0.796) 23.217 9.917 ( -7.207 -14.993 -0.119) 16.636 11.158 ( -21.465 -28.918 -0.936) 36.026 11.751 ( -22.661 -25.048 0.423) 33.780 12.395 ( -5.401 2.711 -1.731) 6.286 12.524 ( 2.601 8.203 3.461) 9.275 12.675 ( 0.486 -11.087 -0.232) 11.100 15.008 ( -0.339 3.464 -0.295) 3.493 15.247 ( 11.926 17.314 3.569) 21.325 16.155 ( 1.844 12.954 -4.464) 13.825======================= Grid point 213 (49/84) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.968 ( 0.375 1.548 0.418) 1.646 2.201 ( 8.467 10.810 1.062) 13.772 2.274 ( 16.292 12.299 -0.007) 20.413 2.350 ( 2.967 11.044 -1.654) 11.555 2.659 ( 4.932 3.427 -1.625) 6.221 2.844 ( 3.421 0.060 -2.040) 3.984 2.908 ( 3.617 6.380 3.349) 8.062 3.159 ( 3.354 14.384 0.815) 14.793 3.237 ( -2.148 7.406 -2.716) 8.175 4.612 ( 4.782 8.906 -0.767) 10.138 4.664 ( 2.729 -0.269 1.035) 2.931 4.914 ( 10.769 4.933 0.020) 11.846 7.773 ( -15.687 -17.926 -1.009) 23.842 8.106 ( 20.605 -32.392 0.290) 38.391 8.622 ( 21.874 -29.597 0.438) 36.805 9.688 ( -17.305 -23.310 -1.008) 29.048 10.738 ( -21.159 -34.709 -0.055) 40.650 11.361 ( -15.550 -28.408 0.544) 32.390 12.197 ( -11.087 -4.621 -0.516) 12.023 12.593 ( 2.958 10.871 2.309) 11.501 12.697 ( 0.833 -14.109 -0.534) 14.144 15.017 ( 0.979 8.602 -0.905) 8.705 15.436 ( 7.139 17.868 3.382) 19.536 16.161 ( -0.714 16.196 -2.865) 16.463======================= Grid point 214 (50/84) =======================q-point: ( 0.46 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.974 ( 0.168 1.542 0.349) 1.590 2.286 ( 1.395 13.124 -0.171) 13.199 2.400 ( 2.146 9.412 -1.228) 9.731 2.560 ( 9.806 11.030 0.687) 14.775 2.718 ( 0.954 5.523 -2.626) 6.189 2.898 ( 1.571 -0.624 -2.133) 2.722 2.939 ( -0.297 2.703 3.235) 4.226 3.175 ( -0.465 20.031 1.086) 20.065 3.201 ( -1.083 8.519 -1.762) 8.767 4.652 ( 1.098 -5.460 1.114) 5.680 4.751 ( 2.979 11.276 -1.005) 11.706 5.059 ( 3.772 4.395 0.042) 5.792 7.550 ( -6.121 -18.961 -1.490) 19.980 8.605 ( 27.991 -30.516 -0.286) 41.410 9.030 ( 15.170 -31.954 0.142) 35.372 9.233 ( -27.048 -34.397 -1.272) 43.776 10.365 ( -13.600 -39.104 0.800) 41.410 11.164 ( -4.654 -29.183 0.709) 29.561 12.028 ( -4.866 -7.939 -0.238) 9.314 12.631 ( 0.964 12.040 1.797) 12.212 12.705 ( 0.136 -17.161 -0.630) 17.173 15.035 ( 0.623 11.512 -1.263) 11.598 15.529 ( 2.326 17.931 3.380) 18.395 16.145 ( -0.561 17.769 -2.142) 17.906======================= Grid point 225 (51/84) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.983 ( 0.900 0.900 0.486) 1.363 2.195 ( 12.648 12.648 2.536) 18.066 2.223 ( 15.960 15.960 0.232) 22.572 2.540 ( 6.434 6.434 -4.302) 10.064 2.545 ( 4.882 4.882 0.050) 6.904 2.802 ( 1.871 1.871 -1.769) 3.183 2.939 ( 4.958 4.958 3.051) 7.646 3.261 ( 12.722 12.722 1.071) 18.023 3.347 ( 1.856 1.856 -3.845) 4.656 4.585 ( -5.359 -5.359 1.469) 7.720 4.765 ( 11.283 11.283 0.254) 15.959 4.799 ( 11.156 11.156 -0.505) 15.785 7.432 ( -13.942 -13.942 -0.572) 19.726 7.834 ( -13.997 -13.997 0.081) 19.795 8.049 ( -1.947 -1.947 0.560) 2.809 9.660 ( -12.102 -12.102 0.682) 17.128 10.613 ( -26.234 -26.234 -0.153) 37.100 11.213 ( -27.951 -27.951 -0.072) 39.529 12.381 ( -7.941 -7.941 -2.101) 11.425 12.407 ( -9.937 -9.937 0.324) 14.057 12.684 ( 6.214 6.214 3.211) 9.355 15.094 ( 5.064 5.064 -0.859) 7.213 15.542 ( 12.392 12.392 2.678) 17.728 16.334 ( 5.702 5.702 -3.007) 8.606======================= Grid point 226 (52/84) =======================q-point: ( 0.38 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( 0.568 1.325 0.583) 1.555 2.419 ( 9.076 11.058 1.568) 14.392 2.537 ( 14.543 13.985 0.294) 20.178 2.568 ( 2.210 10.278 -1.030) 10.563 2.710 ( 6.543 2.094 -2.140) 7.196 2.853 ( 2.899 1.384 -1.626) 3.601 3.017 ( 2.416 5.654 1.963) 6.454 3.358 ( -0.226 4.684 -2.373) 5.256 3.474 ( 8.194 15.623 0.871) 17.663 4.500 ( -2.732 -7.384 1.246) 7.971 4.922 ( 6.405 13.378 -0.314) 14.836 5.031 ( 9.775 6.595 -0.038) 11.791 7.194 ( -12.530 -31.218 -0.159) 33.639 7.734 ( 7.519 -12.379 -0.950) 14.515 8.175 ( 13.304 -14.799 0.324) 19.902 9.356 ( -20.938 -10.973 0.892) 23.655 10.126 ( -23.115 -26.996 0.667) 35.546 10.727 ( -19.156 -34.934 0.192) 39.842 12.070 ( -15.897 -7.659 -0.795) 17.664 12.342 ( -2.635 -20.310 -0.775) 20.495 12.777 ( 3.285 6.855 2.625) 8.042 15.193 ( 4.473 8.788 -1.420) 9.963 15.733 ( 7.085 12.261 2.136) 14.321 16.401 ( 1.645 8.586 -1.989) 8.965======================= Grid point 227 (53/84) =======================q-point: ( 0.46 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 0.218 1.533 0.602) 1.662 2.526 ( 1.960 10.870 -0.254) 11.048 2.601 ( 1.725 10.143 0.184) 10.291 2.792 ( 5.881 8.307 -1.247) 10.254 2.801 ( 5.725 7.067 -0.432) 9.105 2.899 ( 1.330 0.851 -0.979) 1.857 3.017 ( -2.156 6.073 1.590) 6.638 3.352 ( -0.247 6.479 -1.508) 6.657 3.572 ( 2.061 18.850 0.500) 18.969 4.479 ( 0.016 -9.637 1.066) 9.696 5.013 ( 2.521 12.664 -0.442) 12.920 5.163 ( 3.433 5.857 0.044) 6.789 6.988 ( -6.224 -33.822 0.258) 34.391 8.081 ( 23.156 -22.873 -1.755) 32.595 8.469 ( 12.088 -24.108 -0.167) 26.969 8.839 ( -27.665 -6.868 0.510) 28.510 9.739 ( -13.426 -23.635 1.543) 27.226 10.495 ( -5.136 -38.125 1.059) 38.484 11.830 ( -6.954 -11.475 -0.728) 13.437 12.303 ( -1.086 -22.960 -0.840) 23.001 12.818 ( 0.997 6.978 2.272) 7.406 15.256 ( 1.753 10.484 -1.745) 10.772 15.825 ( 2.266 12.091 1.893) 12.447 16.417 ( 0.222 10.088 -1.485) 10.199======================= Grid point 239 (54/84) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 0.908 0.908 0.770) 1.498 2.611 ( 7.752 7.752 1.317) 11.042 2.713 ( 3.384 3.384 -0.515) 4.813 2.772 ( 5.332 5.332 -1.676) 7.724 2.814 ( 13.436 13.436 0.752) 19.016 2.893 ( 2.280 2.280 -0.841) 3.333 3.123 ( 4.346 4.346 1.519) 6.331 3.425 ( 2.362 2.362 -1.905) 3.845 3.743 ( 11.218 11.218 0.198) 15.866 4.368 ( -5.598 -5.598 0.701) 7.948 5.136 ( 7.465 7.465 0.039) 10.557 5.164 ( 7.074 7.074 -0.107) 10.004 6.666 ( -21.933 -21.933 0.432) 31.021 7.613 ( 1.924 1.924 -2.047) 3.406 8.039 ( -0.029 -0.029 0.002) 0.042 9.166 ( -11.883 -11.883 2.711) 17.023 9.684 ( -17.607 -17.607 1.353) 24.936 10.058 ( -29.557 -29.557 0.119) 41.800 11.897 ( -14.039 -14.039 -1.391) 19.903 11.952 ( -12.982 -12.982 -0.389) 18.364 12.876 ( 3.372 3.372 2.591) 5.427 15.346 ( 6.380 6.380 -1.936) 9.229 15.921 ( 6.846 6.846 1.224) 9.759 16.517 ( 3.567 3.567 -1.299) 5.209======================= Grid point 240 (55/84) =======================q-point: ( 0.46 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 0.329 1.117 0.859) 1.447 2.704 ( 1.755 6.991 -0.321) 7.215 2.756 ( 1.598 4.638 0.573) 4.939 2.861 ( 2.578 4.349 -0.857) 5.128 2.926 ( 0.871 1.704 0.364) 1.948 3.041 ( 8.718 11.627 0.902) 14.561 3.157 ( -1.358 7.146 1.622) 7.452 3.456 ( 0.804 4.219 -1.795) 4.655 3.894 ( 3.774 13.454 -0.489) 13.982 4.296 ( -1.575 -8.427 0.023) 8.573 5.227 ( 2.304 8.699 0.049) 8.999 5.275 ( 3.094 5.082 0.061) 5.950 6.357 ( -8.441 -27.902 0.860) 29.164 7.796 ( 12.552 -4.212 -2.794) 13.532 8.096 ( 3.219 -13.757 -0.595) 14.141 8.812 ( -19.097 1.336 2.647) 19.326 9.443 ( -6.476 -7.123 2.027) 9.838 9.700 ( -7.046 -40.788 1.483) 41.419 11.608 ( -9.085 -10.177 -0.964) 13.676 11.834 ( -2.758 -23.221 -0.907) 23.401 12.917 ( 0.985 3.328 2.525) 4.292 15.433 ( 2.311 7.147 -2.250) 7.841 16.008 ( 2.162 6.678 0.749) 7.059 16.558 ( 0.888 4.624 -0.931) 4.800======================= Grid point 253 (56/84) =======================q-point: ( 0.46 0.46 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( 0.407 0.407 1.010) 1.162 2.795 ( 2.045 2.045 -0.249) 2.903 2.803 ( 1.172 1.172 -0.378) 1.700 2.937 ( 2.391 2.391 1.306) 3.625 2.954 ( 0.739 0.739 1.224) 1.609 3.219 ( 5.241 5.241 2.113) 7.708 3.264 ( 3.106 3.106 1.428) 4.618 3.515 ( 1.615 1.615 -2.089) 3.095 4.082 ( 5.039 5.039 -1.384) 7.260 4.171 ( -3.545 -3.545 -1.146) 5.142 5.344 ( 2.849 2.849 0.186) 4.034 5.350 ( 2.346 2.346 0.204) 3.325 5.960 ( -10.934 -10.934 1.055) 15.499 7.898 ( 10.359 10.359 -3.829) 15.142 7.920 ( -4.154 -4.154 -1.015) 5.962 8.812 ( -5.088 -5.088 3.938) 8.203 9.002 ( -20.783 -20.783 2.256) 29.477 9.414 ( 0.936 0.936 2.427) 2.764 11.453 ( -6.636 -6.636 -1.043) 9.442 11.477 ( -8.612 -8.612 -0.902) 12.213 12.958 ( 0.950 0.950 2.625) 2.949 15.530 ( 2.518 2.518 -2.561) 4.387 16.094 ( 2.099 2.099 0.134) 2.972 16.613 ( 1.265 1.265 -0.626) 1.895======================= Grid point 338 (57/84) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.689 ( 0.000 0.000 9.905) 9.905 0.689 ( -0.000 0.000 9.905) 9.905 1.115 ( -0.000 -0.000 15.130) 15.130 1.393 ( -0.000 -0.000 -7.711) 7.711 1.393 ( -0.000 -0.000 -7.711) 7.711 2.018 ( 0.000 0.000 1.507) 1.507 2.018 ( 0.000 0.000 1.507) 1.507 2.337 ( 0.000 0.000 -10.445) 10.445 3.178 ( 0.000 0.000 0.305) 0.305 3.178 ( 0.000 0.000 0.305) 0.305 3.743 ( 0.000 0.000 2.012) 2.012 5.719 ( 0.000 0.000 -0.003) 0.003 8.209 ( -0.000 -0.000 0.989) 0.989 8.209 ( 0.000 0.000 0.989) 0.989 8.619 ( 0.000 0.000 -1.181) 1.181 8.619 ( 0.000 0.000 -1.181) 1.181 9.196 ( 0.000 0.000 0.415) 0.415 12.730 ( -0.000 0.000 -0.216) 0.216 13.486 ( -0.000 0.000 -0.095) 0.095 13.486 ( -0.000 0.000 -0.095) 0.095 13.519 ( -0.000 0.000 0.212) 0.212 13.519 ( 0.000 0.000 0.212) 0.212 15.156 ( 0.000 0.000 1.509) 1.509 15.776 ( 0.000 0.000 -0.209) 0.209======================= Grid point 339 (58/84) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.832 ( -1.806 0.000 14.798) 14.908 0.899 ( 17.926 0.000 8.060) 19.655 1.101 ( 17.309 0.000 -4.133) 17.796 1.434 ( 3.936 0.000 -7.665) 8.616 1.627 ( 17.639 0.000 -1.151) 17.676 2.025 ( 0.791 0.000 1.435) 1.638 2.093 ( -0.005 0.000 6.645) 6.645 2.303 ( 6.883 0.000 -9.498) 11.730 3.169 ( -0.862 0.000 0.278) 0.906 3.249 ( 5.112 0.000 0.125) 5.113 3.690 ( -0.228 0.000 0.893) 0.922 5.583 ( -12.269 0.000 0.888) 12.301 8.330 ( 12.154 0.000 0.942) 12.190 8.743 ( 12.324 0.000 -1.107) 12.374 8.791 ( 14.459 0.000 0.154) 14.459 9.177 ( -0.656 0.000 0.375) 0.756 9.270 ( 79.028 0.000 -10.652) 79.742 12.685 ( -4.036 0.000 -0.363) 4.052 13.374 ( -13.808 0.000 4.070) 14.395 13.448 ( -3.886 0.000 -0.136) 3.889 13.489 ( -2.940 0.000 0.251) 2.951 13.736 ( 19.376 0.000 5.117) 20.040 14.783 ( -27.120 0.000 -5.590) 27.690 15.719 ( -5.723 0.000 -0.170) 5.726======================= Grid point 340 (59/84) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( 6.249 0.000 3.616) 7.220 1.277 ( 18.464 0.000 7.122) 19.790 1.537 ( 6.312 0.000 -8.010) 10.198 1.563 ( 21.664 0.000 -4.216) 22.070 1.986 ( 15.836 0.000 4.802) 16.548 2.048 ( 1.519 0.000 1.208) 1.941 2.105 ( 7.317 0.000 -2.338) 7.681 2.570 ( 15.824 0.000 -0.384) 15.828 3.144 ( -1.612 0.000 0.207) 1.625 3.311 ( 1.631 0.000 0.644) 1.754 3.831 ( 13.716 0.000 -1.359) 13.784 5.302 ( -14.883 0.000 1.334) 14.942 8.671 ( 21.851 0.000 0.811) 21.866 8.903 ( -6.755 0.000 2.613) 7.243 9.091 ( 22.524 0.000 -0.902) 22.542 9.352 ( 19.783 0.000 0.036) 19.783 10.602 ( 52.356 0.000 -8.620) 53.061 12.591 ( -5.218 0.000 0.041) 5.218 12.876 ( -33.323 0.000 8.941) 34.502 13.332 ( -7.948 0.000 -0.036) 7.948 13.404 ( -5.642 0.000 0.138) 5.644 14.085 ( 11.330 0.000 17.663) 20.985 14.542 ( 6.008 0.000 -24.337) 25.067 15.556 ( -10.633 0.000 -0.432) 10.642======================= Grid point 341 (60/84) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( 17.840 0.000 -0.386) 17.844 1.552 ( 8.111 0.000 4.292) 9.176 1.710 ( 12.000 0.000 -5.263) 13.103 1.827 ( 6.122 0.000 -1.488) 6.300 2.083 ( 1.979 0.000 0.851) 2.155 2.246 ( 12.830 0.000 0.254) 12.832 2.368 ( 13.231 0.000 -0.872) 13.260 2.881 ( 15.185 0.000 2.168) 15.339 3.107 ( -2.127 0.000 0.121) 2.130 3.379 ( 6.619 0.000 -0.280) 6.625 4.162 ( 18.389 0.000 -1.505) 18.451 5.039 ( -10.890 0.000 1.219) 10.958 8.647 ( -17.784 0.000 2.732) 17.993 9.163 ( 27.148 0.000 0.631) 27.156 9.607 ( 29.219 0.000 -0.607) 29.225 9.773 ( 20.764 0.000 0.478) 20.769 11.388 ( 29.430 0.000 -2.717) 29.556 12.220 ( -28.127 0.000 5.832) 28.726 12.538 ( -1.490 0.000 -2.433) 2.853 13.134 ( -12.160 0.000 0.232) 12.163 13.269 ( -7.977 0.000 -0.164) 7.978 14.251 ( 8.190 0.000 9.298) 12.391 14.760 ( 10.011 0.000 -12.498) 16.013 15.311 ( -13.797 0.000 -1.004) 13.833======================= Grid point 342 (61/84) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.473 ( 21.643 0.000 -0.678) 21.654 1.652 ( 3.302 0.000 0.459) 3.334 1.893 ( 1.803 0.000 0.023) 1.804 1.945 ( 10.620 0.000 -1.118) 10.678 2.123 ( 1.923 0.000 0.482) 1.983 2.430 ( 5.500 0.000 -1.997) 5.852 2.567 ( 7.074 0.000 0.609) 7.100 3.063 ( -2.259 0.000 0.050) 2.260 3.128 ( 8.756 0.000 3.373) 9.383 3.581 ( 12.874 0.000 -2.511) 13.117 4.516 ( 16.801 0.000 -1.055) 16.834 4.902 ( -2.581 0.000 0.916) 2.739 8.240 ( -22.297 0.000 1.037) 22.321 9.706 ( 27.032 0.000 0.453) 27.035 10.141 ( 16.348 0.000 0.194) 16.350 10.218 ( 32.107 0.000 -0.278) 32.108 11.728 ( -10.048 0.000 5.129) 11.281 11.846 ( 5.690 0.000 -3.681) 6.776 12.592 ( 7.151 0.000 -2.021) 7.431 12.851 ( -16.527 0.000 0.505) 16.534 13.095 ( -9.444 0.000 -0.506) 9.457 14.421 ( 8.567 0.000 6.446) 10.721 14.868 ( 1.099 0.000 -4.890) 5.012 15.032 ( -13.788 0.000 -2.206) 13.964======================= Grid point 343 (62/84) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( 1.611 0.000 -0.052) 1.612 1.898 ( 17.849 0.000 0.731) 17.864 1.920 ( 4.162 0.000 -0.368) 4.178 2.114 ( 6.442 0.000 -0.248) 6.446 2.156 ( 1.423 0.000 0.156) 1.432 2.491 ( 1.422 0.000 -0.258) 1.445 2.645 ( 0.632 0.000 -0.671) 0.922 3.022 ( -1.828 0.000 0.012) 1.828 3.212 ( 0.348 0.000 3.446) 3.463 3.828 ( 10.926 0.000 -4.618) 11.861 4.800 ( 11.577 0.000 -0.547) 11.590 4.925 ( 3.854 0.000 0.964) 3.972 7.823 ( -18.636 0.000 -1.691) 18.713 10.189 ( 20.941 0.000 0.329) 20.944 10.411 ( 10.877 0.000 0.121) 10.878 10.851 ( 31.658 0.000 0.016) 31.658 11.470 ( -10.530 0.000 -0.266) 10.533 11.992 ( 4.665 0.000 0.344) 4.678 12.482 ( -20.879 0.000 0.683) 20.890 12.786 ( 10.772 0.000 -0.868) 10.807 12.911 ( -8.763 0.000 -0.789) 8.799 14.567 ( 5.743 0.000 6.825) 8.920 14.765 ( -10.282 0.000 -0.339) 10.287 14.860 ( -3.413 0.000 -5.259) 6.270======================= Grid point 344 (63/84) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( 0.488 0.000 -0.078) 0.494 1.927 ( 0.302 0.000 0.155) 0.339 2.173 ( 0.530 0.000 0.329) 0.624 2.202 ( 2.155 0.000 -0.372) 2.187 2.279 ( 15.916 0.000 2.034) 16.045 2.495 ( -1.742 0.000 2.434) 2.993 2.587 ( -5.445 0.000 -3.948) 6.726 2.995 ( -0.726 0.000 0.003) 0.726 3.191 ( -1.201 0.000 2.641) 2.901 3.980 ( 4.062 0.000 -5.527) 6.859 4.958 ( 4.152 0.000 -0.273) 4.161 4.999 ( 2.458 0.000 1.124) 2.702 7.557 ( -7.272 0.000 -3.620) 8.123 10.487 ( 8.245 0.000 0.282) 8.250 10.561 ( 4.029 0.000 0.515) 4.062 11.328 ( -3.750 0.000 -2.043) 4.271 11.442 ( 27.052 0.000 0.109) 27.052 12.038 ( -23.215 0.000 0.845) 23.231 12.047 ( 1.301 0.000 1.064) 1.681 12.778 ( -3.911 0.000 -0.959) 4.026 12.953 ( 4.901 0.000 0.179) 4.904 14.603 ( -3.438 0.000 0.179) 3.443 14.647 ( 0.641 0.000 6.482) 6.514 14.809 ( -1.334 0.000 -4.853) 5.033======================= Grid point 352 (64/84) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( -3.210 -3.210 7.480) 8.750 0.884 ( 8.528 8.528 7.897) 14.416 1.403 ( 21.859 21.859 -1.674) 30.959 1.525 ( 6.191 6.191 -7.274) 11.382 1.719 ( 10.457 10.457 -0.609) 14.801 2.076 ( -0.722 -0.722 3.905) 4.036 2.092 ( 3.968 3.968 1.205) 5.740 2.368 ( 8.553 8.553 -4.758) 12.998 3.136 ( -3.097 -3.097 0.048) 4.380 3.340 ( 7.880 7.880 0.377) 11.150 3.692 ( 1.676 1.676 0.033) 2.370 5.488 ( -9.067 -9.067 1.149) 12.874 8.239 ( 1.288 1.288 1.199) 2.180 8.549 ( -3.739 -3.739 -0.646) 5.327 9.138 ( -3.110 -3.110 0.540) 4.432 9.198 ( 23.642 23.642 0.450) 33.438 10.019 ( 54.510 54.510 -10.932) 77.860 12.622 ( -5.696 -5.696 -0.614) 8.078 13.267 ( -15.236 -15.236 8.174) 23.046 13.349 ( -7.019 -7.019 -0.043) 9.926 13.392 ( -6.000 -6.000 0.316) 8.491 13.986 ( 17.755 17.755 13.222) 28.377 14.644 ( -6.746 -6.746 -17.925) 20.306 15.670 ( -4.908 -4.908 -0.313) 6.949======================= Grid point 353 (65/84) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.845 ( 8.808 3.541 1.863) 9.674 1.187 ( 18.930 -2.217 5.592) 19.863 1.627 ( 4.853 9.510 -6.047) 12.270 1.782 ( 12.328 12.087 -1.665) 17.345 1.997 ( 15.668 2.169 3.049) 16.109 2.147 ( 10.099 6.779 -2.801) 12.482 2.162 ( 4.043 8.580 0.914) 9.529 2.606 ( 13.790 3.801 0.459) 14.312 3.069 ( -3.312 -4.962 -0.060) 5.966 3.471 ( 4.384 13.056 0.455) 13.780 3.835 ( 13.523 0.659 -1.143) 13.587 5.260 ( -12.994 -4.260 1.381) 13.744 8.441 ( 17.629 -15.466 1.045) 23.475 8.600 ( 6.797 -19.618 0.577) 20.770 9.036 ( -5.695 -3.693 0.456) 6.803 9.674 ( 23.191 19.926 1.147) 30.597 10.981 ( 40.358 30.335 -6.604) 50.918 12.489 ( -7.288 -9.673 -0.620) 12.127 12.785 ( -28.837 -8.833 8.691) 31.387 13.197 ( -9.192 -11.952 0.384) 15.083 13.273 ( -6.382 -9.486 0.232) 11.435 14.240 ( 8.400 11.362 15.522) 20.990 14.745 ( 14.154 18.140 -22.142) 31.932 15.531 ( -8.963 -2.217 -1.098) 9.298======================= Grid point 354 (66/84) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 18.167 5.325 -0.501) 18.938 1.546 ( 15.900 -1.862 5.025) 16.778 1.722 ( 5.208 6.961 -6.111) 10.627 1.900 ( 2.707 3.277 0.249) 4.258 2.191 ( 3.700 9.572 1.450) 10.364 2.354 ( 14.081 4.122 1.184) 14.720 2.396 ( 11.363 8.786 -3.369) 14.753 2.877 ( 12.992 -0.433 2.459) 13.230 3.020 ( -1.201 -5.303 -1.149) 5.557 3.562 ( 6.430 15.059 -0.044) 16.374 4.167 ( 18.517 0.702 -1.143) 18.566 5.019 ( -10.501 -2.074 1.219) 10.773 8.593 ( -11.980 -7.097 2.684) 14.181 8.879 ( 25.572 -23.835 0.710) 34.965 9.090 ( 14.628 -28.836 -0.728) 32.343 10.090 ( 18.893 11.281 0.741) 22.017 11.610 ( 23.912 18.710 -1.899) 30.421 12.248 ( -20.763 2.051 5.357) 21.541 12.389 ( -5.211 -13.480 -3.179) 14.798 12.981 ( -12.700 -13.848 0.508) 18.797 13.137 ( -7.286 -9.984 0.057) 12.360 14.409 ( 9.366 13.825 7.345) 18.243 14.987 ( 7.510 15.934 -7.973) 19.335 15.334 ( -10.103 4.734 -3.365) 11.653======================= Grid point 355 (67/84) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( 21.253 5.010 -0.589) 21.843 1.737 ( 4.266 7.586 1.640) 8.857 1.870 ( 7.204 -0.399 -1.936) 7.470 1.953 ( 4.694 0.587 -0.316) 4.741 2.246 ( 2.232 11.492 0.800) 11.734 2.547 ( 4.465 8.750 -0.834) 9.859 2.577 ( 8.224 2.529 -0.348) 8.611 2.988 ( -0.486 -5.188 0.048) 5.211 3.112 ( 7.786 -1.802 1.661) 8.162 3.742 ( 11.232 14.199 -1.590) 18.174 4.523 ( 16.837 0.840 -0.804) 16.877 4.881 ( -2.979 -2.131 0.911) 3.775 8.242 ( -20.863 -0.160 1.063) 20.891 9.409 ( 27.242 -26.866 0.477) 38.264 9.476 ( 21.596 -41.862 0.032) 47.104 10.423 ( 15.072 -1.434 -0.358) 15.144 11.884 ( -3.340 12.810 4.339) 13.932 11.957 ( -0.844 7.445 -2.401) 7.869 12.369 ( 1.836 -18.120 -2.437) 18.375 12.698 ( -15.851 -13.741 0.590) 20.986 13.008 ( -4.693 -6.658 -0.250) 8.150 14.598 ( 9.281 15.793 5.406) 19.099 14.976 ( -8.116 1.659 0.140) 8.285 15.202 ( -2.783 21.889 -6.301) 22.947======================= Grid point 356 (68/84) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 1.933 8.131 0.023) 8.357 1.921 ( 2.731 1.080 0.603) 2.998 1.950 ( 18.590 4.205 -0.278) 19.062 2.093 ( 6.562 -0.765 -0.774) 6.651 2.281 ( 1.280 11.659 0.287) 11.733 2.601 ( 1.450 8.589 1.643) 8.864 2.678 ( 1.893 4.240 -2.062) 5.081 2.970 ( -1.117 -3.901 -0.699) 4.117 3.188 ( 0.224 -2.373 2.542) 3.485 3.961 ( 9.878 12.296 -3.341) 16.123 4.807 ( 11.555 0.818 -0.414) 11.591 4.895 ( 3.441 -3.059 0.931) 4.697 7.844 ( -17.899 1.914 -1.505) 18.063 9.874 ( 17.518 -42.271 0.440) 45.759 9.913 ( 22.674 -25.777 0.318) 34.331 10.687 ( 11.604 -18.728 -1.106) 22.059 11.757 ( -3.395 19.135 0.704) 19.446 12.007 ( 1.992 -6.152 0.053) 6.466 12.344 ( -8.700 -19.649 0.576) 21.497 12.372 ( -14.221 -13.419 -0.646) 19.563 12.998 ( 3.468 -0.464 -0.492) 3.533 14.747 ( 2.967 13.488 5.412) 14.833 14.798 ( -5.444 5.876 -0.273) 8.015 15.154 ( -2.665 25.116 -4.238) 25.610======================= Grid point 357 (69/84) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.805 ( 0.514 8.326 -0.085) 8.343 1.933 ( 0.248 0.580 0.136) 0.645 2.179 ( 2.156 -0.483 -0.597) 2.288 2.285 ( 4.200 8.183 -0.461) 9.209 2.325 ( 11.266 6.452 2.219) 13.171 2.586 ( -4.709 6.635 2.796) 8.603 2.667 ( -1.089 9.098 -3.638) 9.859 2.952 ( -0.562 -3.613 -0.953) 3.778 3.165 ( -1.231 -2.504 2.218) 3.564 4.100 ( 3.752 11.262 -4.187) 12.588 4.962 ( 3.182 -1.985 0.822) 3.840 4.966 ( 3.307 -0.834 0.072) 3.412 7.589 ( -7.023 2.867 -3.308) 8.276 10.120 ( 6.646 -36.180 0.364) 36.787 10.247 ( 9.596 -22.559 0.290) 24.516 10.860 ( 5.028 -35.273 -1.334) 35.654 11.784 ( 6.201 10.666 0.303) 12.342 12.031 ( -14.171 4.721 0.707) 14.954 12.064 ( 3.543 -9.494 0.312) 10.138 12.200 ( -8.095 -29.944 -0.260) 31.020 13.076 ( 2.791 -0.050 -0.158) 2.796 14.657 ( -3.395 5.174 -0.582) 6.216 14.847 ( 2.094 17.543 5.827) 18.604 15.109 ( -1.367 25.888 -3.790) 26.200======================= Grid point 366 (70/84) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 11.858 11.858 -0.045) 16.769 1.280 ( 11.178 11.178 5.362) 16.692 1.826 ( 8.380 8.380 -5.910) 13.243 1.909 ( 2.447 2.447 0.620) 3.516 2.097 ( 8.622 8.622 1.229) 12.255 2.345 ( 8.892 8.892 0.447) 12.583 2.383 ( 14.754 14.754 -1.477) 20.918 2.721 ( 7.410 7.410 0.957) 10.522 2.983 ( -3.329 -3.329 -1.520) 4.947 3.755 ( 12.540 12.540 0.439) 17.739 3.891 ( 8.026 8.026 -0.839) 11.381 5.134 ( -8.333 -8.333 1.403) 11.869 8.270 ( -0.521 -0.521 1.429) 1.608 8.310 ( -8.230 -8.230 0.303) 11.644 8.923 ( -8.233 -8.233 0.435) 11.651 9.995 ( 12.086 12.086 2.086) 17.219 11.570 ( 27.016 27.016 -3.525) 38.368 12.250 ( -13.546 -13.546 -1.244) 19.198 12.568 ( -11.648 -11.648 5.875) 17.489 12.928 ( -14.363 -14.363 0.283) 20.315 13.098 ( -8.240 -8.240 0.396) 11.659 14.473 ( 12.328 12.328 8.456) 19.377 15.079 ( 10.909 10.909 -9.002) 17.862 15.506 ( 1.543 1.543 -5.459) 5.879======================= Grid point 367 (71/84) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 17.780 11.846 -0.499) 21.370 1.568 ( 16.325 5.358 3.890) 17.617 1.926 ( 2.111 8.681 -2.138) 9.186 1.945 ( 2.356 4.954 -1.820) 5.780 2.314 ( 11.164 1.432 0.463) 11.266 2.499 ( 7.274 13.587 1.328) 15.468 2.635 ( 9.265 10.670 -0.801) 14.154 2.857 ( 5.394 -1.534 4.108) 6.952 2.972 ( 3.312 1.494 -5.872) 6.905 3.906 ( 6.975 19.058 0.039) 20.294 4.200 ( 18.782 2.984 -0.405) 19.021 4.955 ( -8.942 -4.460 1.200) 10.064 8.269 ( 2.871 -22.856 1.311) 23.073 8.421 ( 14.492 -19.192 1.067) 24.073 8.709 ( -12.448 -11.389 -0.212) 16.874 10.160 ( 5.346 -2.731 1.264) 6.135 11.932 ( -4.948 -3.735 -1.214) 6.317 12.060 ( 8.739 0.872 -0.449) 8.794 12.363 ( -9.344 5.468 1.072) 10.879 12.647 ( -13.469 -18.929 0.682) 23.242 12.947 ( -6.800 -9.185 0.337) 11.433 14.722 ( 12.663 16.806 4.894) 21.604 15.112 ( -4.777 -1.156 -0.122) 4.916 15.607 ( 6.104 18.538 -7.726) 20.991======================= Grid point 368 (72/84) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.673 ( 20.162 10.438 -0.338) 22.706 1.863 ( 11.817 5.298 2.721) 13.233 1.948 ( 1.040 3.383 0.975) 3.671 2.003 ( 3.773 9.107 -4.151) 10.696 2.472 ( 4.776 6.560 0.518) 8.131 2.648 ( 7.353 10.341 2.182) 12.875 2.741 ( 3.183 5.150 -1.624) 6.268 2.941 ( 2.728 2.574 0.628) 3.803 3.078 ( 5.482 -0.629 -1.955) 5.854 4.075 ( 9.722 18.526 -0.750) 20.935 4.557 ( 16.760 2.935 -0.286) 17.017 4.820 ( -3.953 -3.965 0.902) 5.671 8.207 ( -14.308 -4.822 1.263) 15.151 8.632 ( 10.471 -40.600 -0.325) 41.930 8.805 ( 23.014 -31.127 0.351) 38.712 10.225 ( 1.221 -15.501 -0.339) 15.553 11.700 ( -12.613 -27.035 -0.864) 29.845 12.113 ( -13.098 -1.682 2.091) 13.370 12.277 ( 2.709 5.191 -1.750) 6.111 12.448 ( -6.125 -3.051 0.974) 6.911 12.862 ( -0.777 -8.387 -0.138) 8.424 14.947 ( 6.109 14.230 4.364) 16.089 14.996 ( -2.133 5.434 -0.348) 5.848 15.681 ( 1.316 23.214 -4.789) 23.739======================= Grid point 369 (73/84) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.945 ( 0.532 1.482 0.253) 1.595 1.994 ( 3.138 12.393 0.453) 12.792 2.077 ( 18.112 8.230 0.343) 19.897 2.129 ( 7.288 5.122 -1.720) 9.072 2.527 ( 1.370 10.014 0.126) 10.108 2.756 ( 3.689 8.983 2.812) 10.110 2.812 ( 3.599 4.923 -2.547) 6.609 2.957 ( -0.819 6.132 -0.878) 6.249 3.133 ( -0.208 -2.250 0.497) 2.314 4.261 ( 8.379 17.060 -1.641) 19.077 4.808 ( 2.163 -5.604 0.883) 6.072 4.839 ( 11.365 2.552 -0.177) 11.650 7.873 ( -16.147 -0.051 -1.039) 16.181 8.962 ( 19.944 -47.652 0.336) 51.658 9.288 ( 24.465 -34.927 0.302) 42.644 10.192 ( -5.153 -28.679 -1.138) 29.161 11.453 ( -12.522 -37.461 -0.410) 39.500 11.828 ( -13.412 -15.254 0.573) 20.320 12.233 ( -5.710 0.198 -0.011) 5.713 12.377 ( -1.847 12.777 1.047) 12.952 12.908 ( 3.855 -8.154 -0.401) 9.028 14.863 ( -4.601 5.672 -0.068) 7.304 15.142 ( 7.083 19.922 3.501) 21.431 15.676 ( -1.324 25.234 -3.099) 25.458======================= Grid point 370 (74/84) =======================q-point: ( 0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.951 ( 0.137 1.236 0.130) 1.250 2.022 ( 0.591 12.853 -0.090) 12.867 2.221 ( 2.344 5.069 -0.949) 5.665 2.405 ( 12.717 6.746 0.621) 14.409 2.532 ( -1.334 9.466 -0.139) 9.560 2.790 ( -0.886 15.374 1.819) 15.507 2.863 ( 2.400 2.470 -2.235) 4.105 2.921 ( -2.414 7.994 -0.585) 8.371 3.102 ( -1.491 -3.246 0.758) 3.652 4.380 ( 3.241 16.097 -2.085) 16.552 4.860 ( 2.015 -6.774 0.985) 7.136 4.993 ( 4.023 2.307 -0.077) 4.638 7.640 ( -6.455 0.913 -2.380) 6.940 9.332 ( 14.395 -41.053 0.204) 43.505 9.685 ( 12.786 -32.455 0.231) 34.884 10.033 ( -8.663 -45.541 -0.989) 46.368 11.234 ( -7.688 -46.720 0.058) 47.348 11.639 ( -5.044 -17.636 0.246) 18.345 12.131 ( -3.175 -2.090 0.331) 3.816 12.357 ( -0.423 18.534 0.713) 18.553 12.967 ( 1.649 -10.165 -0.264) 10.301 14.803 ( -1.462 9.389 -0.620) 9.522 15.237 ( 2.436 20.223 3.953) 20.749 15.650 ( -0.862 26.314 -2.570) 26.453======================= Grid point 380 (75/84) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 16.324 16.324 -0.297) 23.087 1.755 ( 12.777 12.777 3.570) 18.419 1.957 ( 0.834 0.834 0.246) 1.204 2.149 ( 7.811 7.811 -4.543) 11.944 2.363 ( 5.331 5.331 0.688) 7.570 2.743 ( 1.007 1.007 -0.126) 1.430 2.775 ( 12.413 12.413 0.248) 17.556 2.869 ( 4.110 4.110 7.191) 9.246 3.060 ( 5.672 5.672 -8.696) 11.831 4.278 ( 13.408 13.408 0.343) 18.965 4.304 ( 12.289 12.289 -0.354) 17.383 4.846 ( -6.352 -6.352 1.090) 9.050 7.905 ( -11.502 -11.502 0.573) 16.276 8.191 ( -3.533 -3.533 0.906) 5.077 8.469 ( -14.717 -14.717 0.051) 20.813 10.054 ( -6.593 -6.593 0.771) 9.356 11.554 ( -21.409 -21.409 -1.012) 30.294 12.212 ( -21.997 -21.997 0.292) 31.110 12.303 ( 10.286 10.286 -0.234) 14.549 12.502 ( 5.015 5.015 0.787) 7.136 12.772 ( -8.358 -8.358 0.430) 11.827 15.031 ( 8.809 8.809 3.851) 13.040 15.073 ( 3.521 3.521 -0.174) 4.982 15.912 ( 11.413 11.413 -5.298) 16.988======================= Grid point 381 (76/84) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.921 ( 18.021 14.225 0.080) 22.959 1.968 ( 1.148 2.060 0.061) 2.359 2.030 ( 13.162 9.872 2.964) 16.718 2.238 ( 2.691 12.146 -3.522) 12.930 2.514 ( 8.120 0.527 0.086) 8.138 2.754 ( 1.230 -0.313 -1.050) 1.647 2.913 ( 4.153 10.253 3.990) 11.759 3.042 ( 9.768 7.869 1.785) 12.670 3.145 ( 2.635 6.648 -5.994) 9.331 4.444 ( 8.485 18.306 -0.254) 20.178 4.645 ( 16.179 5.863 0.015) 17.209 4.727 ( -4.835 -5.304 0.853) 7.228 7.847 ( 5.454 -28.456 0.301) 28.976 8.123 ( -18.951 -13.233 0.155) 23.115 8.283 ( 11.903 -20.058 0.283) 23.326 9.914 ( -8.403 -14.300 -0.075) 16.586 11.140 ( -20.638 -28.199 -0.567) 34.949 11.759 ( -22.657 -25.759 0.262) 34.307 12.369 ( -4.970 2.280 -0.645) 5.506 12.585 ( 3.337 9.008 1.900) 9.793 12.668 ( -0.800 -11.191 -0.374) 11.226 15.010 ( -1.361 2.642 0.252) 2.983 15.318 ( 11.753 16.332 2.306) 20.254 16.060 ( 4.127 14.827 -3.261) 15.732======================= Grid point 382 (77/84) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.976 ( 0.313 1.652 0.254) 1.700 2.237 ( 5.904 11.541 2.283) 13.163 2.272 ( 14.009 12.389 -0.192) 18.703 2.302 ( 7.581 11.271 -2.658) 13.841 2.640 ( 4.407 2.873 -0.100) 5.262 2.798 ( 2.987 0.046 -1.672) 3.424 2.983 ( 2.673 5.111 3.016) 6.509 3.156 ( 1.072 10.994 -1.994) 11.224 3.187 ( 2.288 11.134 -0.424) 11.375 4.601 ( 6.832 16.330 -0.237) 17.703 4.680 ( 0.257 -6.628 0.401) 6.645 4.914 ( 10.803 5.045 0.018) 11.923 7.753 ( -16.262 -17.153 -0.617) 23.644 8.112 ( 19.874 -33.126 0.169) 38.631 8.631 ( 21.661 -29.677 0.262) 36.742 9.668 ( -17.859 -21.928 -0.623) 28.287 10.737 ( -20.251 -33.980 -0.025) 39.557 11.372 ( -15.346 -28.753 0.342) 32.593 12.187 ( -10.596 -4.927 -0.250) 11.688 12.640 ( 2.084 10.406 1.688) 10.746 12.683 ( 0.897 -13.436 -0.676) 13.483 15.001 ( 0.275 8.087 -0.424) 8.103 15.506 ( 7.221 16.345 2.333) 18.020 16.099 ( 0.439 17.319 -2.142) 17.457======================= Grid point 383 (78/84) =======================q-point: ( 0.46 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.981 ( 0.115 1.755 0.208) 1.771 2.284 ( 0.770 13.082 -0.071) 13.105 2.377 ( 2.456 10.425 -0.649) 10.730 2.569 ( 10.760 9.889 0.045) 14.614 2.682 ( -0.636 6.218 -0.577) 6.277 2.850 ( 1.679 0.276 -1.697) 2.403 3.006 ( -0.250 -0.088 2.418) 2.433 3.156 ( -0.268 9.904 -1.831) 10.075 3.196 ( -0.592 19.671 0.569) 19.689 4.684 ( 1.724 1.177 1.765) 2.734 4.722 ( 2.339 5.792 -1.708) 6.475 5.060 ( 3.784 4.476 0.031) 5.861 7.520 ( -6.400 -16.469 -0.915) 17.693 8.599 ( 27.739 -31.703 -0.196) 42.126 9.033 ( 14.870 -32.204 0.114) 35.472 9.207 ( -27.235 -33.590 -0.792) 43.251 10.381 ( -12.942 -38.326 0.489) 40.455 11.178 ( -4.566 -28.838 0.442) 29.201 12.024 ( -4.782 -8.561 -0.114) 9.807 12.667 ( 0.663 12.282 1.147) 12.354 12.692 ( 0.141 -17.078 -0.450) 17.085 15.010 ( 0.386 11.111 -0.783) 11.145 15.600 ( 2.405 16.112 2.463) 16.475 16.097 ( -0.233 18.654 -1.712) 18.734======================= Grid point 394 (79/84) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 1.005 1.005 0.288) 1.450 2.228 ( 16.296 16.296 0.157) 23.047 2.264 ( 12.468 12.468 3.275) 17.934 2.439 ( 6.960 6.960 -4.271) 10.730 2.549 ( 4.332 4.332 0.193) 6.130 2.766 ( 1.737 1.737 -1.233) 2.748 3.014 ( 3.206 3.206 3.203) 5.551 3.256 ( 3.987 3.987 -3.684) 6.736 3.280 ( 12.754 12.754 0.563) 18.046 4.615 ( -5.587 -5.587 0.955) 7.958 4.770 ( 11.127 11.127 0.157) 15.737 4.788 ( 11.348 11.348 -0.396) 16.054 7.421 ( -14.294 -14.294 -0.344) 20.217 7.835 ( -14.530 -14.530 0.054) 20.549 8.060 ( -2.109 -2.109 0.331) 3.001 9.674 ( -11.379 -11.379 0.424) 16.098 10.610 ( -25.432 -25.432 -0.095) 35.966 11.212 ( -28.189 -28.189 -0.043) 39.866 12.345 ( -7.630 -7.630 -0.996) 10.836 12.414 ( -10.247 -10.247 0.199) 14.492 12.742 ( 5.957 5.957 1.663) 8.587 15.081 ( 4.312 4.312 -0.320) 6.106 15.595 ( 11.673 11.673 1.691) 16.594 16.272 ( 7.091 7.091 -2.090) 10.243======================= Grid point 395 (80/84) =======================q-point: ( 0.38 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.008 ( 0.634 1.532 0.358) 1.696 2.465 ( 6.326 11.217 2.670) 13.152 2.525 ( 4.713 11.744 -2.199) 12.844 2.547 ( 14.872 14.128 -0.182) 20.514 2.673 ( 6.346 1.103 -0.907) 6.504 2.820 ( 3.457 2.158 -1.109) 4.224 3.062 ( 1.175 4.706 1.678) 5.132 3.305 ( 1.368 5.515 -1.931) 6.002 3.490 ( 7.859 15.199 0.465) 17.117 4.525 ( -2.990 -7.799 0.767) 8.388 4.915 ( 6.176 14.027 -0.222) 15.328 5.031 ( 9.941 6.445 -0.009) 11.847 7.191 ( -11.814 -30.673 -0.107) 32.869 7.716 ( 6.428 -13.535 -0.564) 14.994 8.181 ( 12.970 -15.002 0.184) 19.832 9.374 ( -21.326 -8.770 0.550) 23.066 10.139 ( -22.270 -26.293 0.411) 34.460 10.731 ( -18.336 -35.281 0.128) 39.761 12.054 ( -15.733 -8.039 -0.479) 17.674 12.328 ( -2.839 -20.292 -0.404) 20.494 12.827 ( 2.914 6.976 1.539) 7.715 15.166 ( 3.901 8.178 -0.812) 9.097 15.776 ( 6.759 11.082 1.379) 13.054 16.360 ( 2.435 9.513 -1.367) 9.915======================= Grid point 396 (81/84) =======================q-point: ( 0.46 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 0.217 1.818 0.375) 1.869 2.520 ( 0.955 10.663 -0.187) 10.708 2.609 ( 2.445 12.237 0.455) 12.487 2.750 ( 2.930 3.620 -1.531) 4.902 2.807 ( 8.116 11.150 0.269) 13.794 2.879 ( 1.889 2.462 -0.631) 3.167 3.050 ( -1.974 5.692 1.124) 6.128 3.320 ( 0.298 6.482 -1.064) 6.576 3.581 ( 1.774 18.011 0.240) 18.099 4.500 ( -0.071 -10.535 0.655) 10.556 5.004 ( 2.485 13.493 -0.282) 13.723 5.164 ( 3.457 5.827 0.036) 6.776 6.994 ( -6.044 -32.840 0.157) 33.392 8.047 ( 22.158 -24.189 -1.084) 32.822 8.466 ( 11.572 -24.509 -0.094) 27.104 8.849 ( -27.346 -4.538 0.335) 27.722 9.769 ( -12.703 -22.995 0.912) 26.286 10.516 ( -4.542 -37.757 0.676) 38.035 11.816 ( -6.931 -11.853 -0.429) 13.737 12.286 ( -1.161 -23.095 -0.527) 23.130 12.863 ( 0.841 7.357 1.408) 7.537 15.222 ( 1.545 9.929 -1.101) 10.109 15.864 ( 2.186 10.619 1.291) 10.918 16.385 ( 0.468 10.848 -1.048) 10.909======================= Grid point 408 (82/84) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( 1.055 1.055 0.475) 1.566 2.641 ( 5.758 5.758 1.122) 8.220 2.703 ( 3.325 3.325 -0.307) 4.712 2.736 ( 8.203 8.203 -1.301) 11.674 2.829 ( 13.720 13.720 0.523) 19.410 2.877 ( 3.359 3.359 -0.553) 4.783 3.158 ( 4.108 4.108 1.254) 5.943 3.383 ( 2.632 2.632 -1.526) 4.023 3.746 ( 10.404 10.404 0.063) 14.713 4.381 ( -6.285 -6.285 0.425) 8.899 5.137 ( 7.461 7.461 0.046) 10.552 5.162 ( 7.303 7.303 -0.062) 10.328 6.674 ( -21.342 -21.342 0.250) 30.183 7.573 ( 1.043 1.043 -1.202) 1.903 8.038 ( -0.552 -0.552 -0.055) 0.783 9.220 ( -10.902 -10.902 1.693) 15.510 9.712 ( -16.841 -16.841 0.886) 23.833 10.059 ( -29.069 -29.069 0.028) 41.110 11.870 ( -13.882 -13.882 -0.845) 19.651 11.944 ( -13.336 -13.336 -0.245) 18.862 12.927 ( 3.353 3.353 1.601) 5.004 15.307 ( 5.886 5.886 -1.198) 8.409 15.945 ( 6.144 6.144 0.766) 8.723 16.490 ( 4.142 4.142 -0.849) 5.918======================= Grid point 409 (83/84) =======================q-point: ( 0.46 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.048 ( 0.370 1.327 0.533) 1.477 2.696 ( 1.024 7.019 -0.279) 7.099 2.769 ( 2.219 1.960 0.457) 2.996 2.844 ( 2.519 8.616 -0.500) 8.991 2.935 ( 1.977 2.849 0.322) 3.483 3.057 ( 8.122 12.607 0.409) 15.003 3.194 ( -0.592 7.490 1.384) 7.640 3.416 ( 0.834 3.537 -1.447) 3.912 3.883 ( 3.338 12.367 -0.376) 12.815 4.296 ( -2.066 -9.628 0.012) 9.847 5.228 ( 2.366 8.967 0.043) 9.274 5.276 ( 3.150 5.189 0.058) 6.070 6.374 ( -8.200 -27.556 0.530) 28.755 7.741 ( 11.687 -5.077 -1.716) 12.857 8.084 ( 2.775 -14.228 -0.388) 14.502 8.864 ( -19.168 3.161 1.658) 19.498 9.484 ( -5.999 -6.509 1.321) 8.950 9.728 ( -5.773 -40.496 0.863) 40.914 11.589 ( -8.987 -10.339 -0.610) 13.712 11.816 ( -2.921 -23.254 -0.583) 23.444 12.968 ( 0.959 3.522 1.602) 3.986 15.388 ( 2.123 6.690 -1.439) 7.165 16.023 ( 1.937 5.741 0.488) 6.079 16.539 ( 1.076 5.108 -0.605) 5.255======================= Grid point 422 (84/84) =======================q-point: ( 0.46 0.46 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.067 ( 0.480 0.480 0.617) 0.917 2.789 ( 1.928 1.928 -0.214) 2.735 2.796 ( 1.254 1.254 -0.239) 1.790 2.965 ( 2.936 2.936 0.946) 4.259 2.979 ( 1.472 1.472 0.848) 2.248 3.261 ( 6.884 6.884 1.231) 9.813 3.301 ( 2.456 2.456 1.714) 3.873 3.464 ( 1.289 1.289 -2.108) 2.787 4.054 ( 4.497 4.497 -0.951) 6.430 4.148 ( -4.501 -4.501 -0.751) 6.410 5.348 ( 2.937 2.937 0.137) 4.156 5.354 ( 2.424 2.424 0.138) 3.431 5.981 ( -10.845 -10.845 0.661) 15.351 7.821 ( 9.032 9.032 -2.415) 12.999 7.900 ( -4.598 -4.598 -0.623) 6.532 8.890 ( -4.823 -4.823 2.470) 7.254 9.052 ( -18.894 -18.894 1.707) 26.774 9.457 ( 1.126 1.126 1.237) 2.016 11.432 ( -6.524 -6.524 -0.688) 9.252 11.459 ( -8.774 -8.774 -0.596) 12.423 13.011 ( 1.005 1.005 1.688) 2.207 15.478 ( 2.344 2.344 -1.650) 3.703 16.096 ( 1.782 1.782 0.089) 2.522 16.601 ( 1.426 1.426 -0.394) 2.054=================== 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 3/20280 10.0 1273.109 1273.109 388.919 0.000 -0.000 0.000 3/20280 20.0 322.427 322.427 43.055 -0.000 -0.000 0.000 3/20280 30.0 173.935 173.935 19.340 -0.000 0.000 0.000 3/20280 40.0 114.506 114.506 12.488 -0.000 0.000 0.000 3/20280 50.0 84.196 84.196 9.202 -0.000 0.000 0.000 3/20280 60.0 65.945 65.945 7.237 -0.000 0.000 0.000 3/20280 70.0 53.718 53.718 5.920 -0.000 0.000 0.000 3/20280 80.0 44.967 44.967 4.975 -0.000 0.000 0.000 3/20280 90.0 38.434 38.434 4.269 -0.000 0.000 0.000 3/20280 100.0 33.413 33.413 3.724 -0.000 0.000 0.000 3/20280 110.0 29.465 29.465 3.295 -0.000 0.000 0.000 3/20280 120.0 26.301 26.301 2.949 -0.000 0.000 0.000 3/20280 130.0 23.723 23.723 2.667 -0.000 0.000 0.000 3/20280 140.0 21.592 21.592 2.433 -0.000 0.000 0.000 3/20280 150.0 19.805 19.805 2.236 -0.000 0.000 0.000 3/20280 160.0 18.290 18.290 2.068 -0.000 0.000 0.000 3/20280 170.0 16.990 16.990 1.924 -0.000 0.000 0.000 3/20280 180.0 15.864 15.864 1.799 -0.000 0.000 0.000 3/20280 190.0 14.880 14.880 1.690 -0.000 0.000 0.000 3/20280 200.0 14.013 14.013 1.593 -0.000 0.000 0.000 3/20280 210.0 13.243 13.243 1.507 -0.000 0.000 0.000 3/20280 220.0 12.556 12.556 1.430 -0.000 0.000 0.000 3/20280 230.0 11.937 11.937 1.361 -0.000 0.000 0.000 3/20280 240.0 11.379 11.379 1.298 -0.000 0.000 0.000 3/20280 250.0 10.872 10.872 1.241 -0.000 0.000 0.000 3/20280 260.0 10.409 10.409 1.189 -0.000 0.000 0.000 3/20280 270.0 9.985 9.985 1.141 -0.000 0.000 0.000 3/20280 280.0 9.595 9.595 1.097 -0.000 0.000 0.000 3/20280 290.0 9.235 9.235 1.057 -0.000 0.000 0.000 3/20280 300.0 8.902 8.902 1.019 -0.000 0.000 0.000 3/20280 310.0 8.593 8.593 0.984 -0.000 0.000 0.000 3/20280 320.0 8.305 8.305 0.952 -0.000 0.000 0.000 3/20280 330.0 8.036 8.036 0.921 -0.000 0.000 0.000 3/20280 340.0 7.784 7.784 0.893 -0.000 0.000 0.000 3/20280 350.0 7.548 7.548 0.866 -0.000 0.000 0.000 3/20280 360.0 7.326 7.326 0.841 -0.000 0.000 0.000 3/20280 370.0 7.117 7.117 0.817 -0.000 0.000 0.000 3/20280 380.0 6.920 6.920 0.794 -0.000 0.000 0.000 3/20280 390.0 6.734 6.734 0.773 -0.000 0.000 0.000 3/20280 400.0 6.558 6.558 0.753 -0.000 0.000 0.000 3/20280 410.0 6.390 6.390 0.734 -0.000 0.000 0.000 3/20280 420.0 6.232 6.232 0.716 -0.000 0.000 0.000 3/20280 430.0 6.081 6.081 0.699 -0.000 0.000 0.000 3/20280 440.0 5.937 5.937 0.682 -0.000 0.000 0.000 3/20280 450.0 5.800 5.800 0.667 -0.000 0.000 0.000 3/20280 460.0 5.670 5.670 0.652 -0.000 0.000 0.000 3/20280 470.0 5.545 5.545 0.638 -0.000 0.000 0.000 3/20280 480.0 5.426 5.426 0.624 -0.000 0.000 0.000 3/20280 490.0 5.311 5.311 0.611 -0.000 0.000 0.000 3/20280 500.0 5.202 5.202 0.598 -0.000 0.000 0.000 3/20280 510.0 5.097 5.097 0.586 -0.000 0.000 0.000 3/20280 520.0 4.996 4.996 0.575 -0.000 0.000 0.000 3/20280 530.0 4.899 4.899 0.564 -0.000 0.000 0.000 3/20280 540.0 4.806 4.806 0.553 -0.000 0.000 0.000 3/20280 550.0 4.717 4.717 0.543 -0.000 0.000 0.000 3/20280 560.0 4.630 4.630 0.533 -0.000 0.000 0.000 3/20280 570.0 4.547 4.547 0.523 -0.000 0.000 0.000 3/20280 580.0 4.467 4.467 0.514 -0.000 0.000 0.000 3/20280 590.0 4.390 4.390 0.505 -0.000 0.000 0.000 3/20280 600.0 4.315 4.315 0.497 -0.000 0.000 0.000 3/20280 610.0 4.243 4.243 0.489 -0.000 0.000 0.000 3/20280 620.0 4.173 4.173 0.481 -0.000 0.000 0.000 3/20280 630.0 4.106 4.106 0.473 -0.000 0.000 0.000 3/20280 640.0 4.040 4.040 0.465 -0.000 0.000 0.000 3/20280 650.0 3.977 3.977 0.458 -0.000 0.000 0.000 3/20280 660.0 3.916 3.916 0.451 -0.000 0.000 0.000 3/20280 670.0 3.856 3.856 0.444 -0.000 0.000 0.000 3/20280 680.0 3.799 3.799 0.438 -0.000 0.000 0.000 3/20280 690.0 3.743 3.743 0.431 -0.000 0.000 0.000 3/20280 700.0 3.688 3.688 0.425 -0.000 0.000 0.000 3/20280 710.0 3.636 3.636 0.419 -0.000 0.000 0.000 3/20280 720.0 3.584 3.584 0.413 -0.000 0.000 0.000 3/20280 730.0 3.535 3.535 0.407 -0.000 0.000 0.000 3/20280 740.0 3.486 3.486 0.402 -0.000 0.000 0.000 3/20280 750.0 3.439 3.439 0.396 -0.000 0.000 0.000 3/20280 760.0 3.393 3.393 0.391 -0.000 0.000 0.000 3/20280 770.0 3.349 3.349 0.386 -0.000 0.000 0.000 3/20280 780.0 3.305 3.305 0.381 -0.000 0.000 0.000 3/20280 790.0 3.263 3.263 0.376 -0.000 0.000 0.000 3/20280 800.0 3.221 3.221 0.371 -0.000 0.000 0.000 3/20280 810.0 3.181 3.181 0.367 -0.000 0.000 0.000 3/20280 820.0 3.142 3.142 0.362 -0.000 0.000 0.000 3/20280 830.0 3.104 3.104 0.358 -0.000 0.000 0.000 3/20280 840.0 3.066 3.066 0.353 -0.000 0.000 0.000 3/20280 850.0 3.030 3.030 0.349 -0.000 0.000 0.000 3/20280 860.0 2.994 2.994 0.345 -0.000 0.000 0.000 3/20280 870.0 2.960 2.960 0.341 -0.000 0.000 0.000 3/20280 880.0 2.926 2.926 0.337 -0.000 0.000 0.000 3/20280 890.0 2.892 2.892 0.333 -0.000 0.000 0.000 3/20280 900.0 2.860 2.860 0.330 -0.000 0.000 0.000 3/20280 910.0 2.828 2.828 0.326 -0.000 0.000 0.000 3/20280 920.0 2.797 2.797 0.323 -0.000 0.000 0.000 3/20280 930.0 2.767 2.767 0.319 -0.000 0.000 0.000 3/20280 940.0 2.737 2.737 0.316 -0.000 0.000 0.000 3/20280 950.0 2.708 2.708 0.312 -0.000 0.000 0.000 3/20280 960.0 2.680 2.680 0.309 -0.000 0.000 0.000 3/20280 970.0 2.652 2.652 0.306 -0.000 0.000 0.000 3/20280 980.0 2.625 2.625 0.303 -0.000 0.000 0.000 3/20280 990.0 2.598 2.598 0.300 -0.000 0.000 0.000 3/20280 1000.0 2.572 2.572 0.297 -0.000 0.000 0.000 3/20280Thermal conductivity related properties were written into "kappa-m13135.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:54:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|