# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7168bd49-ae9b-42a9-9221-a7f35acdcdd8/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 HoBi2IO4 / P4/mmm (123) / materials id 551101](https://mdr.nims.go.jp/datasets/f5804a89-5b2b-4208-94f5-a0886f06de0c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:49:49]-------------------------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 3.885300880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.885300880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.477428030000000Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14207688621498 15.999 2 O 0.50000000000000 0.00000000000000 0.85792311378502 15.999 3 O 0.00000000000000 0.50000000000000 0.85792311378502 15.999 4 O 0.50000000000000 0.00000000000000 0.14207688621498 15.999 *5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 *6 Bi 0.50000000000000 0.50000000000000 0.25949435589925 208.980 7 Bi 0.50000000000000 0.50000000000000 0.74050564410076 208.980 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.885300880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.885300880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.477428030000000Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.14207688621498 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.85792311378502 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.85792311378502 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.14207688621498 15.999 > 4 *5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.25949435589925 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.74050564410076 208.980 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.655902640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.655902640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.954856060000001Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07103844310749 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07103844310749 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07103844310749 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07103844310749 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07103844310749 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07103844310749 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07103844310749 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07103844310749 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07103844310749 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57103844310749 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57103844310749 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57103844310749 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57103844310749 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57103844310749 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57103844310749 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57103844310749 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57103844310749 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57103844310749 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42896155689251 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.42896155689251 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.42896155689251 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.42896155689251 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.42896155689251 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.42896155689251 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.42896155689251 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.42896155689251 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.42896155689251 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.92896155689251 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.92896155689251 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.92896155689251 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.92896155689251 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.92896155689251 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.92896155689251 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.92896155689251 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.92896155689251 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.92896155689251 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.42896155689251 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.42896155689251 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.42896155689251 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.42896155689251 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.42896155689251 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.42896155689251 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.42896155689251 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.42896155689251 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.42896155689251 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.92896155689251 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.92896155689251 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.92896155689251 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.92896155689251 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.92896155689251 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.92896155689251 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.92896155689251 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.92896155689251 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.92896155689251 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07103844310749 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07103844310749 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07103844310749 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07103844310749 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07103844310749 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07103844310749 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07103844310749 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07103844310749 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07103844310749 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57103844310749 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57103844310749 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57103844310749 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57103844310749 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57103844310749 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57103844310749 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57103844310749 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57103844310749 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57103844310749 15.999 > 4 *73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 5 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 5 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 5 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 5 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 5 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 5 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 5 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 5 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 5 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 5 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 5 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 5 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 5 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 5 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 5 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 5 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 5 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.12974717794962 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.12974717794962 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.12974717794962 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.12974717794962 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.12974717794962 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.12974717794962 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.12974717794962 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.12974717794962 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.12974717794962 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.62974717794962 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.62974717794962 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.62974717794962 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.62974717794962 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.62974717794962 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.62974717794962 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.62974717794962 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.62974717794962 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.62974717794962 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.37025282205038 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.37025282205038 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.37025282205038 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.37025282205038 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.37025282205038 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.37025282205038 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.37025282205038 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.37025282205038 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.37025282205038 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.87025282205038 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.87025282205038 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.87025282205038 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.87025282205038 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.87025282205038 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.87025282205038 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.87025282205038 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.87025282205038 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.87025282205038 208.980 > 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 ---------------------------- 7.6645150 0.0000000 0.0000000 0.0000000 7.6645150 0.0000000 0.0000000 0.0000000 6.1828705-------------------------- Born effective charges -------------------------- 1 O -4.0164202 0.0000000 0.0000000 0.0000000 -2.1848555 0.0000000 0.0000000 0.0000000 -2.4815462 2 O -2.1848555 0.0000000 0.0000000 0.0000000 -4.0164202 0.0000000 0.0000000 0.0000000 -2.4815462 3 O -4.0164202 0.0000000 0.0000000 0.0000000 -2.1848555 0.0000000 0.0000000 0.0000000 -2.4815462 4 O -2.1848555 0.0000000 0.0000000 0.0000000 -4.0164202 0.0000000 0.0000000 0.0000000 -2.4815462 5 Ho 3.7587232 0.0000000 0.0000000 0.0000000 3.7587232 0.0000000 0.0000000 0.0000000 5.9059364 6 Bi 5.3805578 0.0000000 0.0000000 0.0000000 5.3805578 0.0000000 0.0000000 0.0000000 2.9256454 7 Bi 5.3805578 0.0000000 0.0000000 0.0000000 5.3805578 0.0000000 0.0000000 0.0000000 2.9256454 8 I -2.1172876 0.0000000 0.0000000 0.0000000 -2.1172876 0.0000000 0.0000000 0.0000000 -1.8310422----------------------------------------------------------------------------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): 0.005Solver_block: 80 / 80 - Time: 0.403Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.455--------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:49:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:49:56]-------------------------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 3.885300880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.885300880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.477428030000000Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14207688621498 15.999 2 O 0.50000000000000 0.00000000000000 0.85792311378502 15.999 3 O 0.00000000000000 0.50000000000000 0.85792311378502 15.999 4 O 0.50000000000000 0.00000000000000 0.14207688621498 15.999 5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 6 Bi 0.50000000000000 0.50000000000000 0.25949435589925 208.980 7 Bi 0.50000000000000 0.50000000000000 0.74050564410076 208.980 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.655902640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.655902640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.954856060000001Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07103844310749 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07103844310749 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07103844310749 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07103844310749 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07103844310749 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07103844310749 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07103844310749 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07103844310749 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07103844310749 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57103844310749 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57103844310749 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57103844310749 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57103844310749 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57103844310749 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57103844310749 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57103844310749 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57103844310749 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57103844310749 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42896155689251 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42896155689251 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42896155689251 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42896155689251 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42896155689251 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42896155689251 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42896155689251 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42896155689251 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42896155689251 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92896155689251 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92896155689251 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92896155689251 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92896155689251 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92896155689251 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92896155689251 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92896155689251 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92896155689251 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92896155689251 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42896155689251 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42896155689251 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42896155689251 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42896155689251 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42896155689251 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42896155689251 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42896155689251 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42896155689251 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42896155689251 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92896155689251 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92896155689251 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92896155689251 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92896155689251 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92896155689251 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92896155689251 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92896155689251 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92896155689251 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92896155689251 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07103844310749 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07103844310749 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07103844310749 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07103844310749 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07103844310749 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07103844310749 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07103844310749 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07103844310749 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07103844310749 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57103844310749 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57103844310749 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57103844310749 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57103844310749 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57103844310749 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57103844310749 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57103844310749 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57103844310749 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57103844310749 15.999 > 55 73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 73 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 73 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 73 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 73 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 73 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 73 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 73 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 73 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 73 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 73 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 73 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 73 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 73 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 73 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 73 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 73 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 73 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 73 91 Bi 0.16666666666667 0.16666666666667 0.12974717794962 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.12974717794962 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.12974717794962 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.12974717794962 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.12974717794962 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.12974717794962 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.12974717794962 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.12974717794962 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.12974717794962 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.62974717794962 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.62974717794962 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.62974717794962 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.62974717794962 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.62974717794962 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.62974717794962 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.62974717794962 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.62974717794962 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.62974717794962 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.37025282205038 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.37025282205038 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.37025282205038 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.37025282205038 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.37025282205038 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.37025282205038 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.37025282205038 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.37025282205038 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.37025282205038 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.87025282205038 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.87025282205038 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.87025282205038 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.87025282205038 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.87025282205038 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.87025282205038 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.87025282205038 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.87025282205038 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.87025282205038 208.980 > 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 ---------------------------- 7.6645150 0.0000000 0.0000000 0.0000000 7.6645150 0.0000000 0.0000000 0.0000000 6.1828705-------------------------- Born effective charges -------------------------- 1 O -4.0164202 0.0000000 0.0000000 0.0000000 -2.1848555 0.0000000 0.0000000 0.0000000 -2.4815462 2 O -2.1848555 0.0000000 0.0000000 0.0000000 -4.0164202 0.0000000 0.0000000 0.0000000 -2.4815462 3 O -4.0164202 0.0000000 0.0000000 0.0000000 -2.1848555 0.0000000 0.0000000 0.0000000 -2.4815462 4 O -2.1848555 0.0000000 0.0000000 0.0000000 -4.0164202 0.0000000 0.0000000 0.0000000 -2.4815462 5 Ho 3.7587232 0.0000000 0.0000000 0.0000000 3.7587232 0.0000000 0.0000000 0.0000000 5.9059364 6 Bi 5.3805578 0.0000000 0.0000000 0.0000000 5.3805578 0.0000000 0.0000000 0.0000000 2.9256454 7 Bi 5.3805578 0.0000000 0.0000000 0.0000000 5.3805578 0.0000000 0.0000000 0.0000000 2.9256454 8 I -2.1172876 0.0000000 0.0000000 0.0000000 -2.1172876 0.0000000 0.0000000 0.0000000 -1.8310422----------------------------------------------------------------------------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[ 91, 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 (zxx) -0.00000000 (zxx) -0.00000000 (zxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 10:50:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:06]-------------------------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 3.885300880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.885300880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.477428030000000Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.14207688621498 15.999 2 O 0.50000000000000 0.00000000000000 0.85792311378502 15.999 3 O 0.00000000000000 0.50000000000000 0.85792311378502 15.999 4 O 0.50000000000000 0.00000000000000 0.14207688621498 15.999 5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 6 Bi 0.50000000000000 0.50000000000000 0.25949435589925 208.980 7 Bi 0.50000000000000 0.50000000000000 0.74050564410076 208.980 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.655902640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.655902640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.954856060000001Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07103844310749 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07103844310749 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07103844310749 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07103844310749 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07103844310749 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07103844310749 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07103844310749 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07103844310749 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07103844310749 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57103844310749 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57103844310749 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57103844310749 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57103844310749 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57103844310749 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57103844310749 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57103844310749 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57103844310749 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57103844310749 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.42896155689251 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.42896155689251 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.42896155689251 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.42896155689251 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.42896155689251 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.42896155689251 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.42896155689251 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.42896155689251 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.42896155689251 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.92896155689251 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.92896155689251 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.92896155689251 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.92896155689251 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.92896155689251 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.92896155689251 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.92896155689251 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.92896155689251 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.92896155689251 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.42896155689251 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.42896155689251 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.42896155689251 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.42896155689251 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.42896155689251 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.42896155689251 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.42896155689251 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.42896155689251 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.42896155689251 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.92896155689251 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.92896155689251 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.92896155689251 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.92896155689251 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.92896155689251 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.92896155689251 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.92896155689251 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.92896155689251 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.92896155689251 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07103844310749 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07103844310749 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07103844310749 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07103844310749 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07103844310749 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07103844310749 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07103844310749 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07103844310749 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07103844310749 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57103844310749 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57103844310749 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57103844310749 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57103844310749 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57103844310749 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57103844310749 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57103844310749 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57103844310749 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57103844310749 15.999 > 55 73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 73 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 73 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 73 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 73 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 73 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 73 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 73 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 73 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 73 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 73 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 73 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 73 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 73 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 73 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 73 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 73 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 73 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 73 91 Bi 0.16666666666667 0.16666666666667 0.12974717794962 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.12974717794962 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.12974717794962 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.12974717794962 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.12974717794962 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.12974717794962 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.12974717794962 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.12974717794962 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.12974717794962 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.62974717794962 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.62974717794962 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.62974717794962 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.62974717794962 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.62974717794962 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.62974717794962 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.62974717794962 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.62974717794962 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.62974717794962 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.37025282205038 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.37025282205038 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.37025282205038 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.37025282205038 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.37025282205038 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.37025282205038 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.37025282205038 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.37025282205038 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.37025282205038 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.87025282205038 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.87025282205038 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.87025282205038 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.87025282205038 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.87025282205038 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.87025282205038 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.87025282205038 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.87025282205038 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.87025282205038 208.980 > 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 ---------------------------- 7.6645150 0.0000000 0.0000000 0.0000000 7.6645150 0.0000000 0.0000000 0.0000000 6.1828705-------------------------- Born effective charges -------------------------- 1 O -4.0164202 0.0000000 0.0000000 0.0000000 -2.1848555 0.0000000 0.0000000 0.0000000 -2.4815462 2 O -2.1848555 0.0000000 0.0000000 0.0000000 -4.0164202 0.0000000 0.0000000 0.0000000 -2.4815462 3 O -4.0164202 0.0000000 0.0000000 0.0000000 -2.1848555 0.0000000 0.0000000 0.0000000 -2.4815462 4 O -2.1848555 0.0000000 0.0000000 0.0000000 -4.0164202 0.0000000 0.0000000 0.0000000 -2.4815462 5 Ho 3.7587232 0.0000000 0.0000000 0.0000000 3.7587232 0.0000000 0.0000000 0.0000000 5.9059364 6 Bi 5.3805578 0.0000000 0.0000000 0.0000000 5.3805578 0.0000000 0.0000000 0.0000000 2.9256454 7 Bi 5.3805578 0.0000000 0.0000000 0.0000000 5.3805578 0.0000000 0.0000000 0.0000000 2.9256454 8 I -2.1172876 0.0000000 0.0000000 0.0000000 -2.1172876 0.0000000 0.0000000 0.0000000 -1.8310422----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.627 ( 0.000 0.000 0.000) 0.000 8.627 ( 0.000 0.000 0.000) 0.000 9.170 ( 0.000 0.000 0.000) 0.000 11.798 ( 0.000 0.000 0.000) 0.000 12.951 ( 0.000 0.000 0.000) 0.000 13.624 ( 0.000 0.000 0.000) 0.000 13.624 ( 0.000 0.000 0.000) 0.000 13.718 ( 0.000 0.000 0.000) 0.000 13.718 ( 0.000 0.000 0.000) 0.000 15.959 ( 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| 0.320 ( 17.380 0.000 0.000) 17.380 0.582 ( 27.977 0.000 0.000) 27.977 0.850 ( 41.715 0.000 0.000) 41.715 1.825 ( 3.735 0.000 0.000) 3.735 1.833 ( 3.414 0.000 0.000) 3.414 1.877 ( 0.519 0.000 0.000) 0.519 2.196 ( 7.561 0.000 0.000) 7.561 2.245 ( 5.911 0.000 0.000) 5.911 3.114 ( -0.839 0.000 0.000) 0.839 3.202 ( 3.407 0.000 0.000) 3.407 3.717 ( 5.329 0.000 0.000) 5.329 5.425 ( -13.045 0.000 0.000) 13.045 8.234 ( 12.579 0.000 0.000) 12.579 8.752 ( 12.395 0.000 0.000) 12.395 8.753 ( 9.587 0.000 0.000) 9.587 9.149 ( -0.307 0.000 0.000) 0.307 11.411 ( 6.257 0.000 0.000) 6.257 11.791 ( -0.866 0.000 0.000) 0.866 12.926 ( -2.270 0.000 0.000) 2.270 13.581 ( -4.344 0.000 0.000) 4.344 13.693 ( -2.470 0.000 0.000) 2.470 13.698 ( 7.161 0.000 0.000) 7.161 15.600 ( -5.201 0.000 0.000) 5.201 15.929 ( -3.285 0.000 0.000) 3.285======================= 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| 0.692 ( 19.986 0.000 0.000) 19.986 1.085 ( 22.375 0.000 0.000) 22.375 1.626 ( 35.966 0.000 0.000) 35.966 1.876 ( 0.833 0.000 0.000) 0.833 1.895 ( 1.419 0.000 0.000) 1.419 1.919 ( 5.374 0.000 0.000) 5.374 2.389 ( 7.676 0.000 0.000) 7.676 2.428 ( 14.826 0.000 0.000) 14.826 3.089 ( -1.601 0.000 0.000) 1.601 3.278 ( 4.482 0.000 0.000) 4.482 3.894 ( 12.437 0.000 0.000) 12.437 5.124 ( -15.660 0.000 0.000) 15.660 8.588 ( 22.543 0.000 0.000) 22.543 8.775 ( -8.752 0.000 0.000) 8.752 9.103 ( 22.610 0.000 0.000) 22.610 9.326 ( 18.290 0.000 0.000) 18.290 11.581 ( 10.388 0.000 0.000) 10.388 11.758 ( -2.582 0.000 0.000) 2.582 12.874 ( -2.613 0.000 0.000) 2.613 13.452 ( -8.653 0.000 0.000) 8.653 13.620 ( -4.851 0.000 0.000) 4.851 13.889 ( 11.498 0.000 0.000) 11.498 15.466 ( -8.045 0.000 0.000) 8.045 15.822 ( -7.521 0.000 0.000) 7.521======================= 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| 1.098 ( 20.754 0.000 0.000) 20.754 1.453 ( 14.448 0.000 0.000) 14.448 1.879 ( -0.184 0.000 0.000) 0.184 1.941 ( 3.575 0.000 0.000) 3.575 2.024 ( 4.956 0.000 0.000) 4.956 2.243 ( 25.618 0.000 0.000) 25.618 2.511 ( 3.878 0.000 0.000) 3.878 2.725 ( 13.838 0.000 0.000) 13.838 3.051 ( -2.190 0.000 0.000) 2.190 3.420 ( 11.047 0.000 0.000) 11.047 4.182 ( 15.691 0.000 0.000) 15.691 4.857 ( -10.462 0.000 0.000) 10.462 8.515 ( -15.768 0.000 0.000) 15.768 9.096 ( 27.827 0.000 0.000) 27.827 9.623 ( 29.224 0.000 0.000) 29.224 9.736 ( 21.098 0.000 0.000) 21.098 11.686 ( -4.549 0.000 0.000) 4.549 11.795 ( 10.500 0.000 0.000) 10.500 12.846 ( 0.416 0.000 0.000) 0.416 13.239 ( -12.908 0.000 0.000) 12.908 13.503 ( -6.948 0.000 0.000) 6.948 14.126 ( 11.814 0.000 0.000) 11.814 15.290 ( -9.638 0.000 0.000) 9.638 15.638 ( -10.661 0.000 0.000) 10.661======================= 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 ( 20.037 0.000 0.000) 20.037 1.652 ( 6.121 0.000 0.000) 6.121 1.878 ( 0.253 0.000 0.000) 0.253 2.043 ( 6.456 0.000 0.000) 6.456 2.109 ( 3.588 0.000 0.000) 3.588 2.533 ( -0.808 0.000 0.000) 0.808 2.636 ( 14.119 0.000 0.000) 14.119 2.933 ( 6.445 0.000 0.000) 6.445 3.005 ( -2.448 0.000 0.000) 2.448 3.720 ( 18.020 0.000 0.000) 18.020 4.484 ( 14.204 0.000 0.000) 14.204 4.731 ( -2.237 0.000 0.000) 2.237 8.194 ( -15.858 0.000 0.000) 15.858 9.652 ( 27.381 0.000 0.000) 27.381 10.118 ( 16.868 0.000 0.000) 16.868 10.234 ( 31.913 0.000 0.000) 31.913 11.587 ( -5.181 0.000 0.000) 5.181 11.969 ( 6.590 0.000 0.000) 6.590 12.908 ( 5.899 0.000 0.000) 5.899 12.942 ( -17.056 0.000 0.000) 17.056 13.350 ( -8.242 0.000 0.000) 8.242 14.337 ( 9.246 0.000 0.000) 9.246 15.087 ( -10.735 0.000 0.000) 10.735 15.420 ( -10.876 0.000 0.000) 10.876======================= 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| 1.725 ( 1.969 0.000 0.000) 1.969 1.874 ( 12.946 0.000 0.000) 12.946 1.894 ( 4.979 0.000 0.000) 4.979 2.165 ( 2.070 0.000 0.000) 2.070 2.170 ( 5.663 0.000 0.000) 5.663 2.496 ( -2.240 0.000 0.000) 2.240 2.841 ( 7.110 0.000 0.000) 7.110 2.958 ( -2.111 0.000 0.000) 2.111 2.978 ( -1.363 0.000 0.000) 1.363 4.066 ( 15.445 0.000 0.000) 15.445 4.723 ( 9.559 0.000 0.000) 9.559 4.746 ( 2.778 0.000 0.000) 2.778 7.916 ( -11.582 0.000 0.000) 11.582 10.139 ( 20.789 0.000 0.000) 20.789 10.388 ( 10.136 0.000 0.000) 10.136 10.863 ( 30.967 0.000 0.000) 30.967 11.495 ( -3.819 0.000 0.000) 3.819 12.057 ( 2.714 0.000 0.000) 2.714 12.566 ( -20.720 0.000 0.000) 20.720 13.058 ( 8.258 0.000 0.000) 8.258 13.189 ( -7.539 0.000 0.000) 7.539 14.485 ( 5.597 0.000 0.000) 5.597 14.878 ( -9.724 0.000 0.000) 9.724 15.228 ( -8.037 0.000 0.000) 8.037======================= 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| 1.747 ( 0.471 0.000 0.000) 0.471 1.901 ( 0.400 0.000 0.000) 0.400 2.146 ( 8.167 0.000 0.000) 8.167 2.192 ( 0.667 0.000 0.000) 0.667 2.250 ( 2.155 0.000 0.000) 2.155 2.461 ( -0.999 0.000 0.000) 0.999 2.921 ( -2.858 0.000 0.000) 2.858 2.927 ( -0.884 0.000 0.000) 0.884 2.931 ( 2.212 0.000 0.000) 2.212 4.286 ( 5.933 0.000 0.000) 5.933 4.799 ( 1.776 0.000 0.000) 1.776 4.852 ( 3.308 0.000 0.000) 3.308 7.755 ( -4.247 0.000 0.000) 4.247 10.434 ( 8.000 0.000 0.000) 8.000 10.519 ( 3.227 0.000 0.000) 3.227 11.422 ( 22.915 0.000 0.000) 22.915 11.443 ( -1.319 0.000 0.000) 1.319 12.089 ( 0.707 0.000 0.000) 0.707 12.147 ( -19.274 0.000 0.000) 19.274 13.076 ( -3.284 0.000 0.000) 3.284 13.190 ( 3.973 0.000 0.000) 3.973 14.559 ( 1.847 0.000 0.000) 1.847 14.732 ( -4.218 0.000 0.000) 4.218 15.116 ( -2.999 0.000 0.000) 2.999======================= 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| 0.457 ( 12.569 12.569 0.000) 17.776 0.543 ( 13.438 13.438 0.000) 19.004 1.291 ( 28.157 28.157 0.000) 39.820 1.825 ( 1.578 1.578 0.000) 2.232 1.930 ( 3.045 3.045 0.000) 4.306 1.934 ( 7.024 7.024 0.000) 9.933 2.239 ( 5.181 5.181 0.000) 7.327 2.312 ( 6.711 6.711 0.000) 9.491 3.096 ( -2.624 -2.624 0.000) 3.711 3.274 ( 7.407 7.407 0.000) 10.475 3.743 ( 3.321 3.321 0.000) 4.697 5.323 ( -9.724 -9.724 0.000) 13.751 8.127 ( 0.833 0.833 0.000) 1.178 8.527 ( -5.084 -5.084 0.000) 7.190 9.100 ( -3.594 -3.594 0.000) 5.083 9.164 ( 22.040 22.040 0.000) 31.169 11.560 ( 10.273 10.273 0.000) 14.528 11.797 ( 0.572 0.572 0.000) 0.810 12.866 ( -4.687 -4.687 0.000) 6.629 13.471 ( -7.705 -7.705 0.000) 10.896 13.594 ( -5.952 -5.952 0.000) 8.417 13.835 ( 10.223 10.223 0.000) 14.457 15.639 ( -2.582 -2.582 0.000) 3.651 15.947 ( 1.301 1.301 0.000) 1.839======================= 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| 0.769 ( 18.114 7.826 0.000) 19.733 0.977 ( 24.771 -4.079 0.000) 25.105 1.789 ( 17.998 12.945 0.000) 22.170 1.864 ( 1.770 0.580 0.000) 1.863 2.014 ( 9.112 7.530 0.000) 11.821 2.054 ( 4.831 10.924 0.000) 11.945 2.430 ( 13.539 0.428 0.000) 13.545 2.477 ( 8.704 9.290 0.000) 12.730 3.051 ( -1.548 -1.784 0.000) 2.362 3.416 ( 6.236 11.657 0.000) 13.220 3.885 ( 11.458 -0.495 0.000) 11.469 5.081 ( -13.425 -4.360 0.000) 14.116 8.340 ( 18.602 -17.227 0.000) 25.354 8.528 ( 2.812 -18.487 0.000) 18.700 8.989 ( -4.848 -4.717 0.000) 6.764 9.631 ( 23.763 18.034 0.000) 29.831 11.771 ( 10.941 15.509 0.000) 18.980 11.804 ( -0.148 4.522 0.000) 4.525 12.767 ( -4.888 -10.043 0.000) 11.170 13.295 ( -10.197 -12.456 0.000) 16.098 13.481 ( -5.840 -10.194 0.000) 11.748 14.067 ( 12.793 14.366 0.000) 19.236 15.509 ( -8.986 -0.676 0.000) 9.012 15.930 ( -3.368 10.421 0.000) 10.952======================= 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 ( 19.909 5.394 0.000) 20.627 1.422 ( 19.095 -2.471 0.000) 19.254 1.884 ( 0.415 0.892 0.000) 0.984 1.943 ( 3.541 4.302 0.000) 5.572 2.144 ( 4.516 11.046 0.000) 11.933 2.338 ( 17.140 3.623 0.000) 17.518 2.615 ( 4.845 10.109 0.000) 11.210 2.715 ( 13.719 -0.935 0.000) 13.751 3.035 ( -0.433 0.662 0.000) 0.791 3.561 ( 10.001 12.562 0.000) 16.057 4.168 ( 15.923 -1.095 0.000) 15.960 4.840 ( -9.994 -1.774 0.000) 10.151 8.467 ( -10.673 -6.418 0.000) 12.454 8.798 ( 26.394 -25.130 0.000) 36.444 9.062 ( 13.435 -29.774 0.000) 32.665 10.087 ( 21.912 11.079 0.000) 24.553 11.786 ( -1.647 9.828 0.000) 9.965 11.975 ( 8.860 15.075 0.000) 17.485 12.691 ( -2.331 -15.082 0.000) 15.261 13.061 ( -13.506 -15.229 0.000) 20.355 13.358 ( -6.370 -10.836 0.000) 12.570 14.323 ( 12.559 16.871 0.000) 21.032 15.313 ( -10.563 -0.655 0.000) 10.583 15.821 ( -7.242 16.827 0.000) 18.319======================= 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| 1.545 ( 19.742 4.341 0.000) 20.214 1.704 ( 9.097 4.232 0.000) 10.033 1.889 ( 0.291 1.098 0.000) 1.136 2.030 ( 5.808 1.040 0.000) 5.900 2.231 ( 4.107 11.462 0.000) 12.175 2.558 ( 3.711 0.770 0.000) 3.790 2.721 ( 7.790 7.172 0.000) 10.589 2.926 ( 6.772 -0.605 0.000) 6.799 3.014 ( -1.798 2.519 0.000) 3.095 3.829 ( 16.079 10.277 0.000) 19.083 4.477 ( 14.525 -0.520 0.000) 14.534 4.713 ( -2.621 -1.812 0.000) 3.187 8.194 ( -14.897 -0.257 0.000) 14.899 9.341 ( 27.500 -27.839 0.000) 39.132 9.418 ( 20.173 -43.348 0.000) 47.812 10.487 ( 18.252 0.228 0.000) 18.253 11.748 ( -1.834 15.297 0.000) 15.406 12.096 ( 3.401 8.745 0.000) 9.383 12.669 ( -1.163 -20.744 0.000) 20.776 12.761 ( -16.628 -15.846 0.000) 22.969 13.254 ( -3.020 -7.004 0.000) 7.627 14.548 ( 9.830 18.467 0.000) 20.920 15.100 ( -10.729 0.045 0.000) 10.729 15.663 ( -8.242 21.287 0.000) 22.827======================= 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| 1.808 ( 2.575 7.846 0.000) 8.258 1.894 ( 3.131 1.337 0.000) 3.405 1.923 ( 14.784 3.794 0.000) 15.263 2.154 ( 5.748 -0.195 0.000) 5.751 2.301 ( 2.765 12.728 0.000) 13.025 2.570 ( -0.605 5.492 0.000) 5.525 2.869 ( 5.723 1.896 0.000) 6.029 2.974 ( -1.806 2.913 0.000) 3.428 2.976 ( -1.282 -0.099 0.000) 1.286 4.140 ( 14.018 7.236 0.000) 15.775 4.720 ( 2.474 -2.592 0.000) 3.584 4.721 ( 9.797 -0.009 0.000) 9.797 7.925 ( -11.450 0.671 0.000) 11.470 9.797 ( 16.813 -44.173 0.000) 47.264 9.845 ( 22.225 -27.002 0.000) 34.972 10.800 ( 13.195 -16.482 0.000) 21.113 11.733 ( 0.994 19.617 0.000) 19.643 12.135 ( 1.394 2.324 0.000) 2.710 12.413 ( -18.083 -12.767 0.000) 22.136 12.587 ( -7.255 -30.464 0.000) 31.316 13.268 ( 3.763 -0.776 0.000) 3.842 14.705 ( 5.996 19.517 0.000) 20.417 14.902 ( -8.767 2.094 0.000) 9.013 15.514 ( -6.397 24.240 0.000) 25.070======================= 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| 1.836 ( 0.565 8.506 0.000) 8.524 1.908 ( 0.351 0.769 0.000) 0.846 2.192 ( 8.768 4.819 0.000) 10.005 2.233 ( 2.018 -0.106 0.000) 2.021 2.335 ( 0.573 13.505 0.000) 13.517 2.560 ( -0.240 7.806 0.000) 7.810 2.917 ( -3.026 -0.285 0.000) 3.039 2.919 ( -0.096 -0.593 0.000) 0.601 2.971 ( 1.163 3.934 0.000) 4.103 4.341 ( 5.447 5.483 0.000) 7.729 4.770 ( 1.710 -2.945 0.000) 3.405 4.854 ( 3.408 0.300 0.000) 3.421 7.765 ( -4.261 0.640 0.000) 4.309 10.038 ( 6.573 -38.462 0.000) 39.019 10.169 ( 9.081 -24.441 0.000) 26.074 10.991 ( 5.362 -34.509 0.000) 34.923 11.814 ( 7.616 19.100 0.000) 20.562 12.073 ( -15.186 -4.623 0.000) 15.875 12.170 ( 1.906 4.033 0.000) 4.460 12.435 ( -6.042 -41.911 0.000) 42.344 13.345 ( 2.689 0.525 0.000) 2.739 14.774 ( -3.555 4.293 0.000) 5.574 14.784 ( 1.987 20.050 0.000) 20.148 15.424 ( -2.418 25.798 0.000) 25.911======================= 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 ( 14.270 14.270 0.000) 20.181 1.072 ( 13.497 13.497 0.000) 19.087 1.889 ( 1.571 1.571 0.000) 2.222 2.064 ( 11.171 11.171 0.000) 15.798 2.113 ( 5.965 5.965 0.000) 8.435 2.290 ( 10.385 10.385 0.000) 14.687 2.476 ( 6.115 6.115 0.000) 8.648 2.679 ( 7.634 7.634 0.000) 10.795 3.068 ( 4.054 4.054 0.000) 5.733 3.671 ( 12.069 12.069 0.000) 17.068 3.918 ( 5.935 5.935 0.000) 8.394 4.955 ( -8.129 -8.129 0.000) 11.496 8.147 ( -0.265 -0.265 0.000) 0.375 8.233 ( -9.431 -9.431 0.000) 13.338 8.867 ( -8.553 -8.553 0.000) 12.096 9.934 ( 12.723 12.723 0.000) 17.994 11.920 ( 6.547 6.547 0.000) 9.258 12.085 ( 14.831 14.831 0.000) 20.974 12.522 ( -13.490 -13.490 0.000) 19.078 13.020 ( -14.979 -14.979 0.000) 21.183 13.299 ( -8.094 -8.094 0.000) 11.447 14.381 ( 16.550 16.550 0.000) 23.405 15.417 ( -7.289 -7.289 0.000) 10.308 16.113 ( 6.014 6.014 0.000) 8.505======================= 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| 1.314 ( 17.752 11.069 0.000) 20.920 1.427 ( 19.912 4.600 0.000) 20.436 1.913 ( 0.641 1.699 0.000) 1.816 2.120 ( 1.069 12.094 0.000) 12.142 2.366 ( 12.861 0.387 0.000) 12.867 2.416 ( 4.546 15.411 0.000) 16.068 2.698 ( 13.328 -0.466 0.000) 13.336 2.754 ( 1.623 2.214 0.000) 2.745 3.159 ( 2.991 10.748 0.000) 11.156 3.862 ( 9.493 16.855 0.000) 19.344 4.161 ( 16.209 1.215 0.000) 16.254 4.784 ( -8.272 -3.892 0.000) 9.142 8.169 ( 1.951 -21.596 0.000) 21.684 8.313 ( 15.708 -20.002 0.000) 25.432 8.652 ( -11.968 -12.449 0.000) 17.269 10.150 ( 9.283 -2.603 0.000) 9.641 12.036 ( 4.524 13.933 0.000) 14.649 12.190 ( -10.921 -8.406 0.000) 13.781 12.399 ( 7.408 0.899 0.000) 7.462 12.708 ( -16.287 -19.797 0.000) 25.636 13.159 ( -5.725 -9.220 0.000) 10.853 14.699 ( 15.075 19.748 0.000) 24.844 15.255 ( -8.587 -4.362 0.000) 9.632 16.158 ( -0.941 14.566 0.000) 14.597======================= 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| 1.680 ( 18.857 9.235 0.000) 20.997 1.789 ( 15.366 4.801 0.000) 16.099 1.919 ( 0.208 1.761 0.000) 1.773 2.146 ( 1.837 10.196 0.000) 10.360 2.514 ( 5.300 15.720 0.000) 16.589 2.568 ( 7.106 0.682 0.000) 7.138 2.797 ( 3.393 0.373 0.000) 3.413 2.919 ( 7.885 0.399 0.000) 7.895 3.162 ( -2.000 10.926 0.000) 11.107 4.089 ( 12.880 15.126 0.000) 19.867 4.480 ( 15.108 1.467 0.000) 15.179 4.661 ( -3.558 -3.361 0.000) 4.895 8.156 ( -8.687 -5.142 0.000) 10.095 8.553 ( 7.490 -41.123 0.000) 41.800 8.715 ( 23.564 -31.902 0.000) 39.661 10.292 ( 4.413 -16.366 0.000) 16.950 11.931 ( -13.417 -27.443 0.000) 30.547 12.064 ( -3.384 10.689 0.000) 11.212 12.414 ( -11.193 -14.972 0.000) 18.694 12.496 ( -0.296 6.258 0.000) 6.265 13.105 ( 1.058 -8.325 0.000) 8.392 14.964 ( 11.411 21.800 0.000) 24.605 15.092 ( -7.501 -0.237 0.000) 7.505 16.101 ( -4.223 20.295 0.000) 20.729======================= 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| 1.922 ( 0.530 1.632 0.000) 1.716 2.000 ( 5.831 10.379 0.000) 11.905 2.047 ( 17.230 8.479 0.000) 19.203 2.206 ( 4.169 6.108 0.000) 7.395 2.615 ( 4.503 17.276 0.000) 17.853 2.661 ( 3.093 3.609 0.000) 4.753 2.873 ( 3.211 -0.997 0.000) 3.362 2.987 ( -0.860 2.032 0.000) 2.206 3.114 ( -2.145 9.826 0.000) 10.057 4.336 ( 11.099 11.959 0.000) 16.316 4.646 ( 1.512 -4.794 0.000) 5.027 4.735 ( 10.188 1.732 0.000) 10.334 7.917 ( -11.992 -2.740 0.000) 12.301 8.857 ( 19.470 -48.153 0.000) 51.940 9.196 ( 23.531 -35.804 0.000) 42.845 10.299 ( -4.084 -30.355 0.000) 30.629 11.671 ( -12.659 -39.260 0.000) 41.251 11.885 ( -11.507 -13.716 0.000) 17.903 12.317 ( -0.578 10.946 0.000) 10.961 12.407 ( -6.788 3.141 0.000) 7.479 13.176 ( 4.623 -7.904 0.000) 9.157 14.968 ( -4.867 4.836 0.000) 6.861 15.145 ( 6.867 22.928 0.000) 23.935 16.014 ( -4.071 23.698 0.000) 24.045======================= 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| 1.930 ( 0.238 1.390 0.000) 1.411 2.057 ( 0.998 13.038 0.000) 13.076 2.276 ( 2.078 4.608 0.000) 5.055 2.329 ( 9.295 8.678 0.000) 12.717 2.678 ( 1.634 19.218 0.000) 19.287 2.706 ( 1.391 6.206 0.000) 6.360 2.903 ( 0.175 -1.022 0.000) 1.037 2.923 ( -3.757 1.911 0.000) 4.215 3.093 ( -0.184 8.122 0.000) 8.124 4.495 ( 4.377 9.849 0.000) 10.778 4.685 ( 1.489 -5.594 0.000) 5.789 4.873 ( 3.564 1.879 0.000) 4.029 7.744 ( -4.749 -4.708 0.000) 6.688 9.216 ( 13.168 -41.269 0.000) 43.319 9.567 ( 11.406 -34.248 0.000) 36.098 10.157 ( -7.488 -46.377 0.000) 46.977 11.461 ( -6.882 -48.336 0.000) 48.823 11.715 ( -4.605 -19.370 0.000) 19.910 12.296 ( -3.321 1.972 0.000) 3.863 12.322 ( 0.331 18.903 0.000) 18.906 13.246 ( 1.979 -9.528 0.000) 9.731 14.903 ( -1.623 8.642 0.000) 8.793 15.235 ( 2.263 23.410 0.000) 23.520 15.955 ( -1.624 25.300 0.000) 25.352======================= 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| 1.578 ( 15.246 15.246 0.000) 21.561 1.619 ( 14.009 14.009 0.000) 19.812 1.941 ( 0.993 0.993 0.000) 1.404 2.371 ( 6.005 6.005 0.000) 8.492 2.374 ( 6.866 6.866 0.000) 9.711 2.706 ( 5.584 5.584 0.000) 7.897 2.729 ( 11.628 11.628 0.000) 16.444 2.765 ( 0.264 0.264 0.000) 0.373 3.331 ( 4.720 4.720 0.000) 6.675 4.181 ( 13.091 13.091 0.000) 18.514 4.266 ( 11.457 11.457 0.000) 16.203 4.688 ( -5.596 -5.596 0.000) 7.914 7.814 ( -11.482 -11.482 0.000) 16.238 8.080 ( -3.051 -3.051 0.000) 4.314 8.404 ( -14.651 -14.651 0.000) 20.719 10.062 ( -5.124 -5.124 0.000) 7.246 11.784 ( -23.254 -23.254 0.000) 32.886 12.286 ( -22.118 -22.118 0.000) 31.280 12.292 ( 10.714 10.714 0.000) 15.151 12.591 ( 8.627 8.627 0.000) 12.200 12.988 ( -7.723 -7.723 0.000) 10.922 15.071 ( 17.262 17.262 0.000) 24.413 15.166 ( -4.052 -4.052 0.000) 5.730 16.362 ( 6.135 6.135 0.000) 8.677======================= 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| 1.903 ( 16.879 12.891 0.000) 21.239 1.928 ( 15.792 9.651 0.000) 18.508 1.953 ( 0.754 1.724 0.000) 1.881 2.381 ( 0.464 12.381 0.000) 12.390 2.589 ( 8.960 1.394 0.000) 9.068 2.789 ( 5.055 9.978 0.000) 11.185 2.789 ( 2.424 -0.287 0.000) 2.441 2.983 ( 10.728 7.844 0.000) 13.290 3.350 ( -1.758 6.668 0.000) 6.896 4.397 ( 10.509 15.352 0.000) 18.604 4.555 ( 14.597 6.354 0.000) 15.920 4.582 ( -4.354 -4.477 0.000) 6.245 7.748 ( 3.906 -30.531 0.000) 30.780 8.075 ( -16.742 -11.681 0.000) 20.414 8.180 ( 12.313 -20.333 0.000) 23.771 9.949 ( -7.228 -16.393 0.000) 17.916 11.331 ( -22.257 -30.530 0.000) 37.782 11.825 ( -23.004 -25.263 0.000) 34.167 12.476 ( 7.343 11.435 0.000) 13.589 12.618 ( -6.772 3.936 0.000) 7.833 12.914 ( 1.192 -11.240 0.000) 11.303 15.108 ( -1.714 2.075 0.000) 2.691 15.368 ( 12.581 18.461 0.000) 22.341 16.421 ( 0.464 11.854 0.000) 11.863======================= 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| 1.956 ( 0.294 1.710 0.000) 1.736 2.196 ( 10.373 9.766 0.000) 14.247 2.248 ( 16.643 11.578 0.000) 20.274 2.391 ( 0.668 11.447 0.000) 11.467 2.725 ( 5.130 3.111 0.000) 5.999 2.851 ( 2.995 -0.965 0.000) 3.147 2.882 ( 3.467 7.759 0.000) 8.498 3.129 ( 3.851 13.690 0.000) 14.221 3.299 ( -2.635 7.909 0.000) 8.337 4.536 ( -0.203 -6.078 0.000) 6.081 4.592 ( 8.568 13.342 0.000) 15.856 4.802 ( 9.922 5.213 0.000) 11.208 7.663 ( -14.017 -30.009 0.000) 33.121 8.076 ( 18.830 -22.974 0.000) 29.704 8.519 ( 20.198 -30.592 0.000) 36.658 9.721 ( -17.052 -25.558 0.000) 30.724 10.907 ( -20.342 -36.296 0.000) 41.607 11.424 ( -16.081 -29.172 0.000) 33.311 12.423 ( -10.528 -2.024 0.000) 10.721 12.587 ( 4.043 12.584 0.000) 13.217 12.959 ( 2.057 -14.109 0.000) 14.258 15.096 ( 0.230 7.868 0.000) 7.871 15.566 ( 7.374 18.944 0.000) 20.329 16.405 ( -1.483 15.536 0.000) 15.607======================= 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| 1.961 ( 0.166 1.715 0.000) 1.723 2.322 ( 2.549 13.004 0.000) 13.252 2.411 ( 1.091 8.753 0.000) 8.820 2.525 ( 9.580 10.946 0.000) 14.546 2.803 ( 2.555 3.833 0.000) 4.607 2.884 ( 0.308 -0.792 0.000) 0.850 2.898 ( -1.525 3.851 0.000) 4.142 3.160 ( 0.299 20.661 0.000) 20.663 3.262 ( -0.928 8.204 0.000) 8.256 4.553 ( 1.015 -7.526 0.000) 7.594 4.715 ( 3.379 11.847 0.000) 12.320 4.937 ( 3.485 4.694 0.000) 5.846 7.448 ( -6.067 -27.999 0.000) 28.649 8.549 ( 24.866 -23.834 0.000) 34.444 8.878 ( 12.343 -33.963 0.000) 36.137 9.285 ( -23.867 -37.989 0.000) 44.864 10.571 ( -11.095 -39.971 0.000) 41.482 11.217 ( -4.938 -30.506 0.000) 30.903 12.262 ( -4.657 -5.190 0.000) 6.973 12.640 ( 1.296 13.005 0.000) 13.069 12.985 ( 0.600 -16.720 0.000) 16.730 15.104 ( 0.380 11.179 0.000) 11.186 15.662 ( 2.396 19.077 0.000) 19.227 16.379 ( -0.802 17.284 0.000) 17.302======================= 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| 1.974 ( 0.845 0.845 0.000) 1.195 2.159 ( 12.826 12.826 0.000) 18.139 2.191 ( 15.383 15.383 0.000) 21.754 2.592 ( 5.255 5.255 0.000) 7.431 2.630 ( 5.780 5.780 0.000) 8.174 2.802 ( 1.621 1.621 0.000) 2.292 2.920 ( 5.128 5.128 0.000) 7.252 3.208 ( 12.556 12.556 0.000) 17.756 3.420 ( 0.952 0.952 0.000) 1.347 4.489 ( -4.642 -4.642 0.000) 6.565 4.667 ( 11.022 11.022 0.000) 15.587 4.728 ( 10.795 10.795 0.000) 15.266 7.262 ( -18.653 -18.653 0.000) 26.380 7.834 ( -10.680 -10.680 0.000) 15.104 7.949 ( -2.868 -2.868 0.000) 4.056 9.663 ( -13.458 -13.458 0.000) 19.033 10.758 ( -27.063 -27.063 0.000) 38.272 11.278 ( -28.413 -28.413 0.000) 40.182 12.639 ( -6.374 -6.374 0.000) 9.015 12.660 ( -9.230 -9.230 0.000) 13.054 12.670 ( 7.823 7.823 0.000) 11.063 15.174 ( 4.359 4.359 0.000) 6.164 15.681 ( 13.028 13.028 0.000) 18.425 16.581 ( 4.820 4.820 0.000) 6.816======================= 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| 1.987 ( 0.544 1.389 0.000) 1.492 2.398 ( 10.503 10.527 0.000) 14.870 2.497 ( 15.026 13.366 0.000) 20.111 2.614 ( 0.016 10.317 0.000) 10.317 2.780 ( 6.275 2.102 0.000) 6.618 2.844 ( 2.252 0.631 0.000) 2.338 2.999 ( 2.222 5.628 0.000) 6.050 3.415 ( -0.810 4.004 0.000) 4.085 3.434 ( 9.546 15.166 0.000) 17.920 4.415 ( -2.430 -5.921 0.000) 6.400 4.844 ( 7.229 11.637 0.000) 13.700 4.933 ( 8.695 7.507 0.000) 11.488 6.946 ( -14.333 -35.405 0.000) 38.197 7.786 ( 8.177 -10.893 0.000) 13.620 8.041 ( 10.675 -16.878 0.000) 19.970 9.340 ( -21.316 -13.378 0.000) 25.166 10.269 ( -21.959 -27.557 0.000) 35.236 10.775 ( -20.229 -35.483 0.000) 40.844 12.340 ( -15.082 -5.713 0.000) 16.128 12.622 ( -1.668 -19.464 0.000) 19.535 12.788 ( 4.184 7.724 0.000) 8.784 15.264 ( 4.201 8.586 0.000) 9.559 15.884 ( 7.455 13.071 0.000) 15.048 16.634 ( 1.103 7.968 0.000) 8.044======================= 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| 1.995 ( 0.224 1.641 0.000) 1.656 2.552 ( 4.846 10.212 0.000) 11.303 2.606 ( -0.999 10.067 0.000) 10.117 2.753 ( 9.413 11.842 0.000) 15.127 2.864 ( 2.223 2.352 0.000) 3.236 2.876 ( 0.723 0.126 0.000) 0.734 2.991 ( -2.624 6.099 0.000) 6.640 3.402 ( -0.379 5.864 0.000) 5.876 3.562 ( 3.113 18.813 0.000) 19.069 4.396 ( 0.032 -8.040 0.000) 8.040 4.946 ( 2.793 11.093 0.000) 11.439 5.052 ( 3.110 6.544 0.000) 7.245 6.725 ( -6.465 -40.269 0.000) 40.785 8.144 ( 25.332 -19.534 0.000) 31.989 8.268 ( 8.668 -26.745 0.000) 28.115 8.806 ( -30.003 -9.977 0.000) 31.618 9.927 ( -10.604 -24.247 0.000) 26.464 10.521 ( -5.807 -39.265 0.000) 39.692 12.111 ( -6.623 -9.306 0.000) 11.422 12.596 ( -0.765 -22.063 0.000) 22.077 12.841 ( 1.304 7.578 0.000) 7.689 15.325 ( 1.688 10.546 0.000) 10.681 15.980 ( 2.391 13.015 0.000) 13.233 16.642 ( 0.042 9.570 0.000) 9.570======================= 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| 2.011 ( 0.947 0.947 0.000) 1.339 2.594 ( 8.675 8.675 0.000) 12.269 2.763 ( 12.942 12.942 0.000) 18.303 2.767 ( 3.226 3.226 0.000) 4.562 2.817 ( 3.598 3.598 0.000) 5.088 2.874 ( 1.679 1.679 0.000) 2.374 3.102 ( 3.908 3.908 0.000) 5.527 3.471 ( 1.987 1.987 0.000) 2.811 3.705 ( 11.967 11.967 0.000) 16.924 4.312 ( -4.309 -4.309 0.000) 6.094 5.036 ( 7.547 7.547 0.000) 10.674 5.079 ( 6.762 6.762 0.000) 9.563 6.340 ( -25.186 -25.186 0.000) 35.618 7.685 ( 2.645 2.645 0.000) 3.741 7.849 ( -3.527 -3.527 0.000) 4.988 9.109 ( -13.168 -13.168 0.000) 18.622 9.831 ( -16.459 -16.459 0.000) 23.276 10.090 ( -30.560 -30.560 0.000) 43.219 12.210 ( -12.917 -12.917 0.000) 18.267 12.238 ( -11.871 -11.871 0.000) 16.788 12.901 ( 3.932 3.932 0.000) 5.561 15.416 ( 6.407 6.407 0.000) 9.061 16.085 ( 7.365 7.365 0.000) 10.415 16.739 ( 3.142 3.142 0.000) 4.444======================= 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| 2.024 ( 0.350 1.177 0.000) 1.228 2.725 ( 4.365 7.015 0.000) 8.262 2.774 ( -0.920 6.336 0.000) 6.403 2.886 ( 1.222 0.999 0.000) 1.578 2.901 ( 1.443 1.332 0.000) 1.963 2.982 ( 8.167 10.783 0.000) 13.526 3.126 ( -1.480 6.679 0.000) 6.841 3.498 ( 0.719 3.939 0.000) 4.004 3.885 ( 5.268 13.536 0.000) 14.525 4.251 ( -1.657 -6.121 0.000) 6.341 5.139 ( 2.705 8.022 0.000) 8.466 5.177 ( 2.661 5.627 0.000) 6.224 5.984 ( -9.686 -32.416 0.000) 33.832 7.840 ( 0.850 -16.360 0.000) 16.382 7.888 ( 14.228 -3.519 0.000) 14.656 8.740 ( -20.236 -0.034 0.000) 20.236 9.618 ( -5.184 -7.536 0.000) 9.147 9.700 ( -8.394 -42.260 0.000) 43.086 11.926 ( -8.652 -8.617 0.000) 12.211 12.146 ( -2.241 -21.955 0.000) 22.069 12.950 ( 1.184 3.713 0.000) 3.898 15.505 ( 2.342 7.309 0.000) 7.675 16.180 ( 2.343 7.284 0.000) 7.651 16.775 ( 0.738 4.244 0.000) 4.307======================= 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| 2.040 ( 0.427 0.427 0.000) 0.604 2.822 ( 2.781 2.781 0.000) 3.932 2.842 ( 0.760 0.760 0.000) 1.074 2.914 ( 1.288 1.288 0.000) 1.821 2.921 ( 0.642 0.642 0.000) 0.908 3.153 ( 5.553 5.553 0.000) 7.853 3.217 ( 1.865 1.865 0.000) 2.637 3.554 ( 1.508 1.508 0.000) 2.132 4.081 ( 5.799 5.799 0.000) 8.202 4.167 ( -2.465 -2.465 0.000) 3.486 5.251 ( 2.975 2.975 0.000) 4.207 5.258 ( 2.258 2.258 0.000) 3.193 5.518 ( -12.922 -12.922 0.000) 18.274 7.623 ( -5.481 -5.481 0.000) 7.752 8.015 ( 13.062 13.062 0.000) 18.472 8.719 ( -5.516 -5.516 0.000) 7.800 8.970 ( -23.815 -23.815 0.000) 33.680 9.569 ( 0.356 0.356 0.000) 0.504 11.794 ( -6.248 -6.248 0.000) 8.836 11.810 ( -7.527 -7.527 0.000) 10.645 12.996 ( 1.086 1.086 0.000) 1.536 15.604 ( 2.592 2.592 0.000) 3.665 16.274 ( 2.311 2.311 0.000) 3.268 16.825 ( 1.126 1.126 0.000) 1.593======================= 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| 0.385 ( 0.000 0.000 17.422) 17.422 0.385 ( 0.000 0.000 17.422) 17.422 0.633 ( 0.000 0.000 28.198) 28.198 1.610 ( 0.000 0.000 -10.999) 10.999 1.610 ( 0.000 0.000 -10.999) 10.999 1.980 ( 0.000 0.000 4.906) 4.906 1.980 ( -0.000 0.000 4.906) 4.906 2.641 ( 0.000 0.000 -12.636) 12.636 3.127 ( 0.000 0.000 0.419) 0.419 3.127 ( 0.000 0.000 0.419) 0.419 3.725 ( 0.000 0.000 4.196) 4.196 5.662 ( -0.000 0.000 -0.013) 0.013 8.123 ( 0.000 0.000 1.343) 1.343 8.123 ( 0.000 0.000 1.343) 1.343 8.607 ( 0.000 0.000 -1.693) 1.693 8.607 ( 0.000 0.000 -1.693) 1.693 9.179 ( 0.000 0.000 0.708) 0.708 12.947 ( 0.000 0.000 -0.293) 0.293 13.617 ( -0.000 0.000 -0.538) 0.538 13.617 ( 0.000 0.000 -0.538) 0.538 13.728 ( -0.000 0.000 0.790) 0.790 13.728 ( 0.000 0.000 0.790) 0.790 15.126 ( -0.000 -0.000 2.603) 2.603 15.957 ( 0.000 0.000 -0.215) 0.215======================= 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| 0.508 ( 7.245 0.000 14.583) 16.283 0.695 ( 23.155 0.000 9.514) 25.034 1.002 ( 32.046 0.000 10.947) 33.864 1.647 ( 3.554 0.000 -10.515) 11.100 1.757 ( 9.978 0.000 -8.920) 13.385 1.990 ( 1.077 0.000 4.750) 4.871 2.027 ( 4.811 0.000 0.664) 4.857 2.443 ( -2.244 0.000 1.307) 2.597 3.118 ( -0.881 0.000 0.383) 0.961 3.204 ( 4.670 0.000 0.064) 4.670 3.711 ( 2.946 0.000 0.537) 2.995 5.473 ( -14.137 0.000 2.943) 14.440 8.249 ( 12.513 0.000 1.284) 12.579 8.733 ( 12.503 0.000 -1.599) 12.605 8.758 ( 12.353 0.000 0.364) 12.359 9.156 ( -0.869 0.000 0.606) 1.059 9.803 ( 84.791 0.000 -52.308) 99.628 12.899 ( -6.281 0.000 1.993) 6.589 13.128 ( -35.652 0.000 35.093) 50.025 13.576 ( -4.162 0.000 -0.407) 4.182 13.701 ( -2.660 0.000 0.652) 2.739 13.750 ( 8.678 0.000 6.206) 10.669 15.187 ( 3.464 0.000 -24.330) 24.576 15.905 ( -4.889 0.000 -0.657) 4.933======================= 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| 0.733 ( 15.461 0.000 3.791) 15.919 1.144 ( 20.748 0.000 5.393) 21.438 1.647 ( 28.878 0.000 -0.487) 28.882 1.738 ( 5.264 0.000 -8.936) 10.371 1.888 ( 5.512 0.000 2.655) 6.118 2.023 ( 2.215 0.000 4.059) 4.623 2.219 ( 13.203 0.000 -6.964) 14.927 2.560 ( 10.887 0.000 3.886) 11.559 3.093 ( -1.672 0.000 0.289) 1.696 3.287 ( 3.992 0.000 0.783) 4.068 3.863 ( 12.007 0.000 -2.382) 12.241 5.163 ( -15.882 0.000 2.954) 16.154 8.601 ( 22.423 0.000 1.117) 22.450 8.831 ( -7.719 0.000 4.551) 8.961 9.087 ( 22.809 0.000 -1.333) 22.848 9.327 ( 19.065 0.000 0.050) 19.065 10.939 ( 38.153 0.000 -27.026) 46.755 12.438 ( -26.388 0.000 29.937) 39.906 12.862 ( -4.004 0.000 -0.779) 4.079 13.452 ( -8.393 0.000 -0.062) 8.393 13.624 ( -5.134 0.000 0.285) 5.142 13.963 ( 11.929 0.000 7.538) 14.111 15.231 ( 0.733 0.000 -21.152) 21.164 15.768 ( -8.821 0.000 -2.527) 9.175======================= 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 ( 19.601 0.000 -0.860) 19.620 1.484 ( 13.038 0.000 2.910) 13.359 1.855 ( 6.842 0.000 -5.859) 9.008 1.864 ( 1.544 0.000 -1.350) 2.051 2.075 ( 2.917 0.000 2.700) 3.975 2.248 ( 21.775 0.000 0.320) 21.777 2.445 ( 8.213 0.000 -3.532) 8.940 2.808 ( 13.090 0.000 5.142) 14.063 3.053 ( -2.263 0.000 0.169) 2.269 3.409 ( 9.639 0.000 -0.797) 9.672 4.151 ( 15.964 0.000 -2.514) 16.161 4.888 ( -11.023 0.000 2.484) 11.300 8.573 ( -16.576 0.000 4.738) 17.240 9.106 ( 27.679 0.000 0.880) 27.693 9.612 ( 29.482 0.000 -0.942) 29.497 9.747 ( 21.206 0.000 0.884) 21.224 11.499 ( 19.667 0.000 -8.433) 21.399 12.023 ( -15.111 0.000 11.943) 19.261 12.814 ( -0.302 0.000 -2.682) 2.699 13.243 ( -12.645 0.000 0.371) 12.651 13.500 ( -7.257 0.000 -0.204) 7.260 14.199 ( 11.526 0.000 6.729) 13.347 15.204 ( -3.669 0.000 -8.771) 9.508 15.565 ( -11.240 0.000 -4.877) 12.252======================= 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| 1.489 ( 20.508 0.000 -1.327) 20.551 1.659 ( 5.234 0.000 0.532) 5.261 1.883 ( 0.714 0.000 0.405) 0.821 2.010 ( 8.279 0.000 -2.264) 8.583 2.132 ( 2.663 0.000 1.381) 3.000 2.506 ( 2.340 0.000 -3.344) 4.081 2.601 ( 10.247 0.000 -0.519) 10.260 3.005 ( -2.501 0.000 0.064) 2.502 3.024 ( 7.609 0.000 6.370) 9.924 3.677 ( 16.270 0.000 -3.516) 16.645 4.461 ( 14.624 0.000 -1.897) 14.747 4.752 ( -2.507 0.000 1.686) 3.021 8.218 ( -18.396 0.000 1.912) 18.495 9.660 ( 27.245 0.000 0.631) 27.252 10.127 ( 16.685 0.000 0.638) 16.698 10.228 ( 32.179 0.000 -0.496) 32.183 11.623 ( -6.450 0.000 3.468) 7.323 11.947 ( 6.696 0.000 -2.097) 7.016 12.871 ( 6.227 0.000 -3.031) 6.925 12.951 ( -16.836 0.000 0.781) 16.854 13.342 ( -8.535 0.000 -0.712) 8.564 14.407 ( 9.251 0.000 6.201) 11.137 15.080 ( -8.849 0.000 -0.846) 8.890 15.349 ( -9.967 0.000 -6.052) 11.661======================= 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| 1.723 ( 1.868 0.000 -0.172) 1.876 1.880 ( 15.045 0.000 0.439) 15.052 1.901 ( 4.444 0.000 0.489) 4.471 2.154 ( 5.340 0.000 -0.560) 5.370 2.179 ( 2.526 0.000 0.430) 2.562 2.503 ( -1.313 0.000 0.400) 1.373 2.737 ( 3.056 0.000 -5.066) 5.916 2.958 ( -2.132 0.000 0.004) 2.132 3.102 ( 0.977 0.000 7.227) 7.292 3.986 ( 13.501 0.000 -6.528) 14.996 4.707 ( 9.836 0.000 -1.117) 9.899 4.773 ( 3.641 0.000 1.839) 4.079 7.883 ( -14.414 0.000 -2.694) 14.664 10.145 ( 20.708 0.000 0.445) 20.713 10.395 ( 10.240 0.000 0.548) 10.254 10.861 ( 31.138 0.000 -0.118) 31.138 11.481 ( -6.087 0.000 -1.019) 6.171 12.065 ( 4.014 0.000 0.580) 4.055 12.580 ( -20.541 0.000 1.109) 20.571 13.039 ( 9.498 0.000 -1.568) 9.626 13.176 ( -7.767 0.000 -1.151) 7.852 14.557 ( 5.757 0.000 6.378) 8.592 14.880 ( -10.190 0.000 0.122) 10.191 15.183 ( -6.636 0.000 -4.106) 7.803======================= 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| 1.745 ( 0.488 0.000 -0.192) 0.525 1.906 ( 0.326 0.000 0.466) 0.569 2.195 ( 0.658 0.000 0.289) 0.719 2.195 ( 10.695 0.000 3.922) 11.392 2.246 ( 2.181 0.000 -0.354) 2.209 2.471 ( -1.779 0.000 1.042) 2.061 2.735 ( -1.947 0.000 -8.229) 8.456 2.927 ( -0.886 0.000 -0.013) 0.886 3.103 ( -0.176 0.000 7.063) 7.066 4.174 ( 4.962 0.000 -8.667) 9.987 4.837 ( 3.130 0.000 1.586) 3.509 4.848 ( 2.709 0.000 0.417) 2.741 7.680 ( -5.485 0.000 -6.134) 8.228 10.438 ( 7.979 0.000 0.364) 7.988 10.530 ( 3.365 0.000 0.887) 3.480 11.400 ( -2.041 0.000 -3.507) 4.058 11.420 ( 22.619 0.000 -0.126) 22.619 12.112 ( 1.071 0.000 1.851) 2.139 12.165 ( -18.850 0.000 1.519) 18.911 13.059 ( -3.377 0.000 -1.426) 3.665 13.192 ( 4.663 0.000 0.175) 4.666 14.634 ( 2.032 0.000 6.497) 6.808 14.721 ( -4.816 0.000 -0.820) 4.885 15.092 ( -2.444 0.000 -2.417) 3.437======================= 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| 0.594 ( 6.149 6.149 10.716) 13.800 0.666 ( 10.953 10.953 10.170) 18.530 1.368 ( 25.253 25.253 5.637) 36.155 1.733 ( 5.656 5.656 -10.642) 13.313 1.795 ( 4.544 4.544 -3.962) 7.550 2.062 ( 4.321 4.321 4.384) 7.520 2.070 ( 6.165 6.165 -3.975) 9.582 2.443 ( 2.786 2.786 2.014) 4.425 3.098 ( -2.598 -2.598 0.033) 3.675 3.281 ( 7.483 7.483 0.573) 10.598 3.730 ( 2.624 2.624 -0.616) 3.762 5.367 ( -9.980 -9.980 3.034) 14.437 8.146 ( 0.932 0.932 1.600) 2.073 8.520 ( -4.489 -4.489 -0.682) 6.386 9.111 ( -3.539 -3.539 0.928) 5.090 9.173 ( 23.236 23.236 0.743) 32.869 10.495 ( 45.730 45.730 -40.600) 76.360 12.844 ( -22.665 -22.665 40.017) 51.272 12.854 ( -5.083 -5.083 -1.005) 7.259 13.469 ( -7.462 -7.462 -0.117) 10.553 13.602 ( -5.994 -5.994 0.671) 8.503 13.897 ( 11.005 11.005 6.945) 17.042 15.310 ( 7.057 7.057 -27.138) 28.915 15.872 ( -2.868 -2.868 -2.259) 4.643======================= 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| 0.795 ( 14.668 6.607 2.357) 16.259 1.048 ( 22.394 -3.567 6.070) 23.475 1.775 ( 8.746 10.867 -3.920) 14.489 1.846 ( 5.158 4.841 -2.669) 7.560 1.938 ( 15.413 6.647 0.797) 16.804 2.141 ( 4.440 9.153 3.607) 10.794 2.277 ( 13.509 6.886 -7.455) 16.896 2.584 ( 10.235 3.247 3.736) 11.369 3.047 ( -2.103 -2.725 -0.311) 3.456 3.424 ( 6.002 11.626 0.672) 13.101 3.860 ( 11.193 -0.007 -1.970) 11.365 5.121 ( -13.680 -4.370 2.992) 14.669 8.355 ( 18.329 -16.852 1.326) 24.934 8.549 ( 5.165 -19.633 1.423) 20.351 8.997 ( -5.813 -4.158 0.813) 7.193 9.654 ( 23.958 19.636 1.890) 31.034 11.244 ( 29.845 24.517 -20.184) 43.580 12.397 ( -19.620 -3.546 25.326) 32.232 12.749 ( -5.617 -10.584 -1.363) 12.059 13.301 ( -9.846 -12.310 0.441) 15.770 13.487 ( -6.000 -9.920 0.483) 11.603 14.138 ( 12.807 14.131 7.053) 20.334 15.370 ( -1.042 7.415 -15.053) 16.812 15.802 ( -4.222 4.903 -7.313) 9.764======================= 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| 1.138 ( 19.140 5.295 -0.998) 19.884 1.459 ( 17.825 -2.113 3.339) 18.258 1.865 ( 2.603 4.317 -4.319) 6.638 1.901 ( 2.829 2.765 -0.777) 4.031 2.169 ( 4.791 9.383 2.022) 10.727 2.359 ( 15.999 4.416 1.599) 16.674 2.516 ( 8.811 9.011 -5.783) 13.866 2.802 ( 10.950 -0.541 4.820) 11.976 3.025 ( -0.145 -0.626 -1.016) 1.203 3.555 ( 8.829 12.844 -0.411) 15.591 4.144 ( 16.151 -0.468 -1.967) 16.278 4.871 ( -10.552 -1.820 2.452) 10.985 8.522 ( -10.997 -6.821 4.544) 13.715 8.808 ( 26.202 -25.024 0.923) 36.244 9.052 ( 13.800 -29.984 -0.920) 33.020 10.102 ( 20.991 11.920 1.242) 24.171 11.697 ( 15.263 16.727 -4.863) 23.161 12.101 ( -9.348 7.603 8.109) 14.524 12.655 ( -3.239 -15.286 -3.010) 15.912 13.073 ( -13.241 -14.915 0.876) 19.963 13.360 ( -6.588 -10.445 0.186) 12.351 14.389 ( 12.244 16.310 6.029) 21.267 15.283 ( -7.296 2.279 -3.239) 8.301 15.704 ( -5.594 15.112 -9.346) 18.628======================= 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| 1.532 ( 20.227 4.548 -1.152) 20.764 1.718 ( 8.071 4.838 1.312) 9.501 1.893 ( 0.782 1.254 0.079) 1.480 1.998 ( 6.843 0.745 -2.446) 7.305 2.246 ( 3.386 10.971 1.232) 11.548 2.573 ( 3.324 1.928 1.051) 3.984 2.658 ( 8.327 7.969 -3.999) 12.200 2.954 ( 2.207 -2.999 0.786) 3.806 3.051 ( 3.480 1.783 3.419) 5.194 3.794 ( 14.502 10.931 -2.772) 18.371 4.458 ( 14.857 -0.034 -1.477) 14.931 4.734 ( -2.889 -1.816 1.677) 3.803 8.218 ( -17.319 -0.241 1.916) 17.426 9.349 ( 27.366 -27.977 0.655) 39.141 9.421 ( 20.766 -43.447 0.173) 48.155 10.480 ( 17.139 0.054 -0.566) 17.149 11.788 ( -2.939 15.337 3.685) 16.045 12.078 ( 3.952 9.171 -1.722) 10.134 12.626 ( -0.851 -20.890 -3.372) 21.178 12.779 ( -16.128 -15.544 1.172) 22.430 13.250 ( -3.485 -6.794 -0.358) 7.644 14.610 ( 9.817 17.824 5.544) 21.090 15.103 ( -10.235 0.373 0.278) 10.245 15.585 ( -6.252 21.381 -6.801) 23.291======================= 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| 1.807 ( 2.431 7.986 -0.068) 8.348 1.901 ( 3.076 1.296 0.624) 3.396 1.929 ( 16.090 3.871 0.413) 16.555 2.137 ( 6.109 -0.668 -1.379) 6.299 2.302 ( 2.166 11.970 0.171) 12.165 2.589 ( -0.295 6.269 1.630) 6.484 2.783 ( 3.250 4.844 -4.831) 7.574 2.942 ( -1.695 -1.035 -0.848) 2.160 3.098 ( 0.432 -0.282 6.043) 6.065 4.073 ( 12.325 8.356 -5.398) 15.839 4.708 ( 9.835 0.252 -0.810) 9.871 4.747 ( 3.430 -2.611 1.738) 4.648 7.896 ( -14.089 0.990 -2.420) 14.330 9.805 ( 16.933 -44.154 0.654) 47.294 9.852 ( 22.109 -27.045 0.554) 34.936 10.777 ( 12.671 -17.072 -1.935) 21.349 11.744 ( -0.061 20.579 0.954) 20.601 12.137 ( 2.220 1.571 0.174) 2.725 12.426 ( -17.818 -12.976 1.109) 22.070 12.573 ( -6.472 -29.445 -1.259) 30.174 13.258 ( 3.871 -0.580 -0.819) 3.999 14.768 ( 5.769 18.200 5.453) 19.856 14.906 ( -8.805 2.705 0.339) 9.217 15.469 ( -5.143 24.298 -4.049) 25.164======================= 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| 1.833 ( 0.555 8.489 -0.202) 8.509 1.914 ( 0.278 0.745 0.434) 0.906 2.219 ( 2.117 -0.519 -1.072) 2.429 2.235 ( 10.661 4.074 3.485) 11.933 2.331 ( 0.698 12.405 -0.422) 12.432 2.571 ( -1.472 7.880 1.142) 8.097 2.787 ( -1.564 5.438 -6.224) 8.412 2.914 ( -0.830 -1.159 -0.762) 1.616 3.093 ( -0.246 -0.802 5.873) 5.932 4.246 ( 4.597 6.986 -7.234) 11.057 4.809 ( 2.318 -3.032 2.481) 4.552 4.848 ( 3.481 0.400 -0.437) 3.531 7.696 ( -5.407 1.283 -5.619) 7.903 10.044 ( 6.443 -38.636 0.536) 39.173 10.175 ( 9.056 -24.399 0.470) 26.029 10.962 ( 5.247 -33.980 -2.425) 34.468 11.817 ( 7.717 19.757 0.283) 21.213 12.083 ( -15.331 -5.205 0.965) 16.219 12.186 ( 2.316 3.009 1.244) 3.996 12.429 ( -6.027 -40.850 -0.523) 41.296 13.341 ( 2.972 0.479 -0.320) 3.027 14.761 ( -3.509 4.560 -0.935) 5.829 14.858 ( 1.719 19.295 6.234) 20.350 15.395 ( -2.009 25.598 -2.706) 25.819======================= 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| 0.994 ( 13.144 13.144 0.067) 18.588 1.138 ( 12.603 12.603 5.818) 18.748 1.898 ( 1.816 1.816 0.873) 2.712 2.002 ( 7.410 7.410 -8.452) 13.463 2.087 ( 10.423 10.423 1.879) 14.860 2.331 ( 9.091 9.091 2.280) 13.058 2.450 ( 9.839 9.839 -2.104) 14.072 2.702 ( 6.728 6.728 1.855) 9.694 3.029 ( 1.804 1.804 -3.091) 4.008 3.680 ( 12.069 12.069 0.729) 17.084 3.901 ( 6.241 6.241 -1.372) 8.932 4.992 ( -8.362 -8.362 2.889) 12.174 8.166 ( -0.497 -0.497 1.618) 1.764 8.249 ( -9.008 -9.008 1.060) 12.783 8.879 ( -8.559 -8.559 1.023) 12.148 9.978 ( 12.847 12.847 3.544) 18.511 11.724 ( 21.718 21.718 -9.454) 32.136 12.332 ( -2.357 -2.357 13.554) 13.958 12.494 ( -13.699 -13.699 -2.209) 19.500 13.027 ( -14.840 -14.840 0.551) 20.994 13.308 ( -8.034 -8.034 0.780) 11.389 14.445 ( 16.077 16.077 6.009) 23.517 15.385 ( -4.522 -4.522 -3.470) 7.276 15.953 ( 7.660 7.660 -12.895) 16.842======================= 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| 1.303 ( 17.576 11.245 -0.931) 20.886 1.470 ( 18.692 4.758 3.850) 19.669 1.922 ( 0.603 1.743 0.815) 2.017 2.069 ( 1.989 12.211 -4.905) 13.309 2.336 ( 11.275 2.938 -0.720) 11.674 2.472 ( 6.804 12.017 3.127) 14.159 2.676 ( 10.338 4.687 -1.342) 11.430 2.787 ( 3.794 -1.069 2.603) 4.724 3.104 ( 3.788 8.408 -4.860) 10.424 3.861 ( 8.606 17.150 -0.034) 19.189 4.151 ( 16.445 1.834 -0.796) 16.566 4.814 ( -8.754 -3.998 2.350) 9.906 8.197 ( 3.093 -23.290 2.105) 23.589 8.326 ( 15.079 -19.813 1.211) 24.928 8.657 ( -12.821 -11.533 0.392) 17.250 10.177 ( 7.664 -2.571 2.156) 8.366 12.041 ( 8.538 15.656 0.268) 17.835 12.190 ( -12.659 -12.790 0.096) 17.996 12.381 ( 3.987 3.020 -1.388) 5.191 12.721 ( -15.801 -19.883 0.975) 25.415 13.167 ( -5.977 -9.051 0.652) 10.866 14.753 ( 14.633 19.108 4.858) 24.553 15.254 ( -7.789 -3.711 -0.061) 8.628 16.046 ( 1.658 15.978 -9.569) 18.697======================= 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| 1.672 ( 19.306 9.551 -0.675) 21.550 1.810 ( 14.433 5.082 2.026) 15.435 1.927 ( 0.205 1.762 0.750) 1.925 2.109 ( 2.444 10.272 -3.373) 11.084 2.491 ( 5.289 9.598 -0.630) 10.977 2.620 ( 6.748 6.458 3.327) 9.915 2.780 ( 3.588 1.843 -1.415) 4.275 2.927 ( 6.646 0.802 0.710) 6.731 3.138 ( -0.055 7.680 -2.234) 7.998 4.068 ( 11.818 15.773 -1.621) 19.776 4.473 ( 15.234 2.025 -0.546) 15.378 4.682 ( -3.806 -3.335 1.676) 5.331 8.183 ( -11.335 -4.719 2.138) 12.463 8.542 ( 9.270 -42.111 -0.811) 43.127 8.727 ( 22.990 -31.795 0.906) 39.246 10.285 ( 2.975 -16.228 -0.546) 16.507 11.911 ( -12.978 -27.280 -1.606) 30.252 12.098 ( -4.919 9.041 2.882) 10.689 12.418 ( -7.299 -9.491 -0.063) 11.973 12.485 ( -2.060 2.645 -0.707) 3.427 13.103 ( 0.429 -8.283 -0.156) 8.296 15.005 ( 9.369 18.919 3.707) 21.435 15.105 ( -5.637 1.886 1.029) 6.033 16.033 ( -2.421 21.078 -5.845) 22.007======================= 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| 1.929 ( 0.438 1.616 0.550) 1.762 2.005 ( 5.113 10.848 0.545) 12.005 2.051 ( 17.928 8.164 0.273) 19.701 2.181 ( 4.771 5.937 -2.136) 7.910 2.570 ( 2.784 11.375 -1.878) 11.860 2.718 ( 3.722 8.750 3.122) 10.008 2.858 ( 3.114 0.625 -1.303) 3.433 2.980 ( -0.842 5.182 -0.631) 5.288 3.122 ( -1.365 4.436 0.592) 4.679 4.293 ( 9.973 13.153 -3.248) 16.823 4.670 ( 2.045 -4.783 1.704) 5.473 4.731 ( 10.313 2.045 -0.332) 10.519 7.896 ( -13.978 -2.383 -1.796) 14.293 8.864 ( 19.649 -48.139 0.561) 51.998 9.203 ( 23.400 -35.833 0.585) 42.801 10.275 ( -4.379 -30.071 -1.982) 30.453 11.660 ( -12.170 -38.813 -0.862) 40.685 11.899 ( -11.834 -14.161 1.133) 18.489 12.336 ( -1.054 10.719 1.584) 10.887 12.409 ( -5.961 3.758 0.064) 7.047 13.168 ( 4.665 -7.875 -0.644) 9.176 14.960 ( -5.037 4.896 -0.470) 7.040 15.203 ( 6.800 21.911 4.758) 23.430 15.973 ( -3.126 24.046 -3.578) 24.511======================= 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| 1.935 ( 0.175 1.397 0.392) 1.461 2.054 ( 0.861 13.007 -0.213) 13.037 2.256 ( 2.200 4.499 -1.628) 5.266 2.354 ( 10.361 7.725 2.040) 13.084 2.603 ( 0.547 11.211 -3.658) 11.805 2.769 ( 0.880 14.112 2.825) 14.419 2.881 ( -0.003 -0.241 -1.830) 1.846 2.931 ( -2.825 5.430 0.520) 6.143 3.101 ( -0.395 3.374 0.652) 3.459 4.434 ( 3.759 11.362 -4.339) 12.730 4.721 ( 1.975 -5.615 2.219) 6.352 4.870 ( 3.626 2.060 -0.169) 4.174 7.694 ( -5.528 -3.404 -4.074) 7.665 9.220 ( 12.902 -41.413 0.326) 43.377 9.572 ( 11.335 -34.353 0.426) 36.177 10.136 ( -7.163 -46.225 -1.799) 46.812 11.459 ( -6.587 -47.533 -0.121) 47.988 11.725 ( -4.709 -19.605 0.798) 20.178 12.300 ( -2.891 2.288 0.470) 3.717 12.338 ( -0.204 18.462 1.206) 18.502 13.241 ( 2.066 -9.657 -0.466) 9.887 14.891 ( -1.750 8.608 -0.978) 8.838 15.294 ( 2.299 22.524 4.977) 23.182 15.926 ( -1.340 25.448 -2.607) 25.616======================= 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| 1.571 ( 15.516 15.516 -0.549) 21.949 1.658 ( 13.538 13.538 3.565) 19.474 1.948 ( 0.901 0.901 0.625) 1.420 2.297 ( 7.318 7.318 -6.402) 12.169 2.380 ( 5.712 5.712 0.828) 8.120 2.738 ( 3.945 3.945 1.353) 5.741 2.750 ( 11.677 11.677 1.466) 16.579 2.774 ( 1.608 1.608 2.486) 3.369 3.258 ( 5.133 5.133 -6.453) 9.713 4.188 ( 12.991 12.991 0.553) 18.380 4.257 ( 11.429 11.429 -0.700) 16.179 4.714 ( -5.814 -5.814 2.091) 8.485 7.822 ( -11.997 -11.997 0.584) 16.976 8.093 ( -3.291 -3.291 1.149) 4.793 8.415 ( -14.641 -14.641 0.900) 20.725 10.078 ( -5.987 -5.987 1.337) 8.572 11.761 ( -22.846 -22.846 -1.820) 32.360 12.292 ( -22.272 -22.272 0.530) 31.502 12.327 ( 10.838 10.838 3.016) 15.621 12.567 ( 8.422 8.422 -2.190) 12.110 12.997 ( -7.791 -7.791 0.770) 11.045 15.104 ( 13.370 13.370 2.973) 19.140 15.181 ( -0.621 -0.621 1.249) 1.527 16.282 ( 7.806 7.806 -6.773) 12.952======================= 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| 1.902 ( 17.249 13.313 -0.070) 21.789 1.955 ( 13.098 8.873 1.972) 15.943 1.960 ( 2.599 2.526 1.005) 3.761 2.346 ( 1.074 12.501 -3.342) 12.985 2.562 ( 8.806 1.212 -1.582) 9.029 2.770 ( 1.899 0.191 -1.424) 2.381 2.841 ( 4.996 8.331 4.166) 10.570 3.001 ( 10.525 8.446 1.418) 13.569 3.296 ( -0.566 6.561 -4.765) 8.128 4.388 ( 9.696 15.916 -0.647) 18.648 4.552 ( 14.422 5.832 -0.112) 15.557 4.606 ( -4.096 -4.031 1.681) 5.987 7.747 ( 3.194 -31.621 -0.147) 31.782 8.078 ( -15.753 -11.229 0.489) 19.352 8.193 ( 11.096 -20.457 0.911) 23.291 9.948 ( -8.003 -15.925 -0.073) 17.823 11.319 ( -21.699 -30.011 -1.025) 37.048 11.831 ( -22.998 -25.739 0.453) 34.520 12.499 ( 5.711 10.340 1.910) 11.965 12.614 ( -4.445 5.171 -0.360) 6.829 12.912 ( 0.417 -11.218 -0.144) 11.226 15.103 ( -1.934 1.932 -0.211) 2.741 15.411 ( 12.288 17.742 3.487) 21.862 16.370 ( 1.660 12.752 -4.302) 13.560======================= 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| 1.963 ( 0.253 1.729 0.537) 1.828 2.204 ( 9.924 9.946 0.876) 14.077 2.255 ( 16.451 11.841 0.495) 20.275 2.368 ( 1.221 11.613 -2.149) 11.873 2.695 ( 4.826 3.689 -1.903) 6.365 2.822 ( 2.810 -0.138 -2.182) 3.560 2.930 ( 3.199 5.074 3.609) 7.000 3.147 ( 3.961 14.187 1.372) 14.794 3.266 ( -1.841 7.785 -2.943) 8.524 4.538 ( 2.168 0.909 0.143) 2.356 4.591 ( 5.862 7.123 -0.081) 9.225 4.802 ( 9.950 5.249 -0.006) 11.250 7.649 ( -14.213 -29.171 -1.135) 32.469 8.080 ( 18.247 -23.787 0.318) 29.981 8.525 ( 20.005 -30.696 0.480) 36.643 9.708 ( -17.493 -24.633 -1.067) 30.232 10.906 ( -19.727 -35.755 -0.063) 40.836 11.432 ( -15.891 -29.443 0.645) 33.464 12.415 ( -9.897 -2.024 -0.562) 10.118 12.618 ( 3.247 12.513 2.409) 13.150 12.951 ( 2.010 -14.102 -0.668) 14.260 15.085 ( -0.047 7.620 -0.828) 7.665 15.606 ( 7.329 18.131 3.354) 19.842 16.373 ( -0.830 16.025 -2.770) 16.284======================= 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| 1.967 ( 0.132 1.794 0.460) 1.857 2.318 ( 2.127 12.930 -0.277) 13.107 2.395 ( 1.386 9.266 -1.280) 9.456 2.536 ( 9.835 10.500 0.834) 14.411 2.756 ( 1.073 5.853 -3.038) 6.681 2.859 ( 0.761 -0.325 -2.003) 2.167 2.948 ( -0.931 1.110 3.441) 3.734 3.178 ( 0.205 20.341 1.359) 20.387 3.241 ( -0.588 8.552 -1.912) 8.782 4.566 ( 1.169 -6.178 1.221) 6.406 4.699 ( 3.199 11.309 -1.403) 11.836 4.937 ( 3.492 4.732 0.021) 5.881 7.429 ( -6.230 -26.405 -1.525) 27.172 8.546 ( 24.816 -24.399 -0.255) 34.802 8.880 ( 12.195 -34.165 0.183) 36.277 9.266 ( -24.158 -37.609 -1.554) 44.727 10.581 ( -10.704 -39.403 0.821) 40.839 11.228 ( -4.848 -30.374 0.899) 30.772 12.259 ( -4.589 -5.555 -0.244) 7.210 12.662 ( 1.097 13.313 1.788) 13.478 12.976 ( 0.590 -16.840 -0.685) 16.864 15.090 ( 0.286 10.959 -1.198) 11.028 15.702 ( 2.396 18.145 3.381) 18.612 16.355 ( -0.600 17.616 -2.087) 17.749======================= 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| 1.981 ( 0.894 0.894 0.565) 1.385 2.185 ( 12.614 12.614 2.437) 18.004 2.195 ( 15.584 15.584 0.357) 22.042 2.571 ( 6.352 6.352 -4.988) 10.275 2.589 ( 4.973 4.973 -0.243) 7.037 2.782 ( 1.530 1.530 -1.675) 2.737 2.955 ( 4.524 4.524 3.094) 7.106 3.232 ( 12.475 12.475 1.819) 17.736 3.376 ( 1.765 1.765 -3.820) 4.563 4.507 ( -4.678 -4.678 1.483) 6.780 4.669 ( 10.898 10.898 0.167) 15.412 4.722 ( 10.785 10.785 -0.574) 15.263 7.253 ( -18.576 -18.576 -0.706) 26.280 7.835 ( -11.321 -11.321 0.071) 16.011 7.956 ( -3.033 -3.033 0.611) 4.333 9.673 ( -12.984 -12.984 0.800) 18.380 10.756 ( -26.507 -26.507 -0.148) 37.487 11.277 ( -28.564 -28.564 -0.072) 40.395 12.601 ( -4.126 -4.126 -1.902) 6.137 12.664 ( -9.428 -9.428 0.334) 13.337 12.721 ( 5.612 5.612 2.931) 8.461 15.164 ( 4.023 4.023 -0.781) 5.743 15.713 ( 12.599 12.599 2.623) 18.010 16.547 ( 5.539 5.539 -2.888) 8.348======================= 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| 1.995 ( 0.565 1.487 0.640) 1.714 2.415 ( 9.787 10.952 1.539) 14.768 2.505 ( 15.102 13.312 0.665) 20.143 2.595 ( 0.580 10.663 -1.808) 10.830 2.750 ( 6.633 1.906 -2.334) 7.286 2.826 ( 2.491 1.066 -1.578) 3.135 3.023 ( 1.729 5.192 2.017) 5.832 3.386 ( -0.129 4.467 -2.429) 5.086 3.454 ( 9.150 14.817 1.464) 17.476 4.430 ( -2.604 -6.084 1.227) 6.731 4.839 ( 7.005 12.007 -0.372) 13.906 4.931 ( 8.865 7.363 -0.154) 11.526 6.944 ( -13.955 -35.018 -0.190) 37.696 7.772 ( 7.629 -11.741 -1.057) 14.041 8.045 ( 10.425 -16.989 0.299) 19.934 9.352 ( -21.634 -11.929 0.981) 24.724 10.278 ( -21.386 -27.080 0.762) 34.515 10.778 ( -19.704 -35.734 0.215) 40.807 12.331 ( -14.944 -5.836 -0.788) 16.063 12.611 ( -1.609 -19.281 -0.786) 19.364 12.821 ( 3.736 7.535 2.589) 8.800 15.247 ( 3.947 8.268 -1.342) 9.259 15.909 ( 7.216 12.408 2.103) 14.507 16.611 ( 1.540 8.425 -1.913) 8.776======================= 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| 2.003 ( 0.217 1.773 0.645) 1.899 2.552 ( 3.885 10.694 -0.013) 11.377 2.599 ( -0.214 10.326 -0.522) 10.342 2.761 ( 9.175 11.920 0.587) 15.053 2.840 ( 2.415 2.550 -2.083) 4.084 2.863 ( 0.928 0.786 -1.009) 1.580 3.010 ( -2.507 5.861 1.596) 6.571 3.382 ( -0.149 5.929 -1.652) 6.156 3.574 ( 2.861 18.313 0.940) 18.559 4.409 ( -0.015 -8.465 1.044) 8.529 4.940 ( 2.754 11.569 -0.547) 11.905 5.052 ( 3.142 6.493 -0.015) 7.213 6.728 ( -6.355 -39.652 0.202) 40.158 8.124 ( 24.890 -20.520 -1.654) 32.300 8.266 ( 8.412 -26.951 -0.158) 28.234 8.811 ( -30.007 -8.299 0.371) 31.136 9.947 ( -10.212 -23.848 1.602) 25.992 10.535 ( -5.413 -39.117 1.148) 39.507 12.103 ( -6.607 -9.489 -0.700) 11.584 12.585 ( -0.767 -22.110 -0.852) 22.139 12.868 ( 1.164 7.767 2.238) 8.167 15.305 ( 1.600 10.234 -1.661) 10.491 16.003 ( 2.313 12.201 1.873) 12.558 16.625 ( 0.186 9.925 -1.438) 10.030======================= 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| 2.020 ( 1.014 1.014 0.785) 1.634 2.612 ( 8.406 8.406 1.653) 12.002 2.748 ( 5.894 5.894 -0.824) 8.377 2.783 ( 10.384 10.384 0.939) 14.715 2.787 ( 4.458 4.458 -2.581) 6.813 2.863 ( 2.245 2.245 -0.853) 3.288 3.121 ( 3.862 3.862 1.655) 5.706 3.449 ( 2.144 2.144 -1.971) 3.616 3.716 ( 11.427 11.427 0.811) 16.181 4.321 ( -4.688 -4.688 0.759) 6.673 5.035 ( 7.541 7.541 -0.079) 10.665 5.077 ( 6.900 6.900 -0.171) 9.759 6.345 ( -24.837 -24.837 0.411) 35.127 7.658 ( 2.190 2.190 -2.127) 3.757 7.849 ( -3.820 -3.820 -0.069) 5.403 9.144 ( -12.572 -12.572 2.894) 18.014 9.848 ( -16.168 -16.168 1.468) 22.912 10.092 ( -30.153 -30.153 0.083) 42.642 12.193 ( -12.747 -12.747 -1.362) 18.079 12.234 ( -12.071 -12.071 -0.366) 17.075 12.932 ( 3.863 3.863 2.553) 6.030 15.394 ( 6.158 6.158 -1.848) 8.903 16.099 ( 6.930 6.930 1.189) 9.872 16.724 ( 3.453 3.453 -1.246) 5.040======================= 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| 2.034 ( 0.366 1.287 0.850) 1.585 2.732 ( 3.550 7.138 0.396) 7.982 2.771 ( -0.176 6.451 0.036) 6.454 2.875 ( 2.657 1.678 -1.535) 3.497 2.893 ( 0.692 2.017 -0.048) 2.133 2.994 ( 7.827 11.048 0.935) 13.572 3.148 ( -1.108 6.892 1.875) 7.228 3.477 ( 0.741 3.789 -1.845) 4.279 3.886 ( 4.968 12.931 0.052) 13.852 4.253 ( -1.901 -6.711 0.182) 6.978 5.138 ( 2.760 8.177 -0.042) 8.630 5.177 ( 2.686 5.697 -0.009) 6.298 5.994 ( -9.537 -32.186 0.844) 33.580 7.831 ( 1.861 -15.713 -0.801) 15.843 7.857 ( 12.525 -4.823 -2.479) 13.649 8.773 ( -20.355 1.157 2.729) 20.569 9.638 ( -5.164 -10.568 1.849) 11.907 9.722 ( -7.367 -38.915 1.615) 39.639 11.915 ( -8.603 -8.666 -0.897) 12.244 12.135 ( -2.295 -21.941 -0.887) 22.078 12.980 ( 1.151 3.806 2.491) 4.692 15.479 ( 2.250 7.053 -2.151) 7.709 16.188 ( 2.191 6.730 0.713) 7.114 16.764 ( 0.847 4.501 -0.894) 4.666======================= 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| 2.052 ( 0.468 0.468 0.973) 1.176 2.827 ( 2.503 2.503 0.289) 3.551 2.841 ( 1.053 1.053 -0.159) 1.498 2.915 ( 1.815 1.815 0.233) 2.578 2.925 ( 0.820 0.820 0.495) 1.261 3.169 ( 5.630 5.630 1.344) 8.074 3.243 ( 2.074 2.074 2.277) 3.713 3.531 ( 1.467 1.467 -2.084) 2.941 4.072 ( 5.484 5.484 -0.796) 7.796 4.158 ( -2.843 -2.843 -0.703) 4.081 5.252 ( 3.047 3.047 0.109) 4.311 5.260 ( 2.299 2.299 0.137) 3.254 5.530 ( -12.873 -12.873 1.054) 18.236 7.612 ( -5.604 -5.604 -0.941) 7.980 7.973 ( 12.123 12.123 -3.569) 17.513 8.768 ( -5.373 -5.373 4.072) 8.621 8.991 ( -22.570 -22.570 1.970) 31.980 9.600 ( 0.365 0.365 2.380) 2.436 11.783 ( -6.161 -6.161 -0.966) 8.767 11.800 ( -7.598 -7.598 -0.833) 10.778 13.028 ( 1.110 1.110 2.594) 3.032 15.575 ( 2.495 2.495 -2.455) 4.298 16.275 ( 2.115 2.115 0.089) 2.993 16.818 ( 1.219 1.219 -0.595) 1.823======================= 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| 0.697 ( 0.000 0.000 10.206) 10.206 0.697 ( -0.000 0.000 10.206) 10.206 1.122 ( 0.000 0.000 15.142) 15.142 1.388 ( 0.000 0.000 -8.091) 8.091 1.388 ( 0.000 0.000 -8.091) 8.091 2.049 ( -0.000 -0.000 1.620) 1.620 2.049 ( -0.000 0.000 1.620) 1.620 2.361 ( 0.000 0.000 -10.404) 10.404 3.135 ( 0.000 0.000 0.258) 0.258 3.135 ( 0.000 0.000 0.258) 0.258 3.798 ( 0.000 0.000 2.016) 2.016 5.662 ( -0.000 -0.000 -0.008) 0.008 8.152 ( 0.000 0.000 0.968) 0.968 8.152 ( 0.000 0.000 0.968) 0.968 8.572 ( -0.000 -0.000 -1.184) 1.184 8.572 ( -0.000 0.000 -1.184) 1.184 9.193 ( 0.000 0.000 0.439) 0.439 12.941 ( 0.000 0.000 -0.183) 0.183 13.608 ( 0.000 0.000 -0.261) 0.261 13.608 ( -0.000 0.000 -0.261) 0.261 13.742 ( 0.000 0.000 0.416) 0.416 13.742 ( 0.000 0.000 0.416) 0.416 15.178 ( -0.000 -0.000 1.668) 1.668 15.952 ( 0.000 0.000 -0.196) 0.196======================= 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| 0.837 ( -1.614 0.000 14.855) 14.943 0.909 ( 18.013 0.000 8.328) 19.845 1.110 ( 17.096 0.000 -4.271) 17.622 1.433 ( 4.301 0.000 -8.049) 9.126 1.630 ( 18.158 0.000 -0.739) 18.173 2.057 ( 0.790 0.000 1.551) 1.740 2.116 ( -0.288 0.000 6.612) 6.619 2.324 ( 6.302 0.000 -9.587) 11.473 3.126 ( -0.951 0.000 0.236) 0.980 3.206 ( 5.710 0.000 0.091) 5.711 3.736 ( -1.742 0.000 1.005) 2.012 5.515 ( -13.070 0.000 0.955) 13.104 8.276 ( 12.376 0.000 0.917) 12.410 8.699 ( 12.708 0.000 -1.111) 12.757 8.763 ( 16.482 0.000 0.092) 16.482 9.170 ( -1.358 0.000 0.474) 1.438 9.213 ( 78.837 0.000 -10.649) 79.553 12.897 ( -3.938 0.000 -0.330) 3.952 13.475 ( -16.497 0.000 4.206) 17.025 13.569 ( -3.951 0.000 -0.208) 3.956 13.714 ( -2.885 0.000 0.359) 2.907 13.950 ( 17.867 0.000 8.096) 19.616 14.836 ( -23.122 0.000 -8.575) 24.661 15.897 ( -5.466 0.000 -0.175) 5.469======================= 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| 0.826 ( 5.903 0.000 3.597) 6.913 1.290 ( 18.469 0.000 7.370) 19.885 1.545 ( 6.837 0.000 -8.397) 10.828 1.570 ( 21.542 0.000 -4.173) 21.943 2.001 ( 15.981 0.000 5.614) 16.939 2.080 ( 1.506 0.000 1.324) 2.005 2.125 ( 7.495 0.000 -2.574) 7.925 2.581 ( 15.342 0.000 -0.770) 15.362 3.098 ( -1.785 0.000 0.178) 1.794 3.303 ( 3.680 0.000 0.512) 3.716 3.821 ( 10.469 0.000 -1.203) 10.537 5.215 ( -15.779 0.000 1.446) 15.845 8.625 ( 22.182 0.000 0.777) 22.195 8.920 ( -6.206 0.000 2.749) 6.787 9.060 ( 23.178 0.000 -0.910) 23.195 9.328 ( 20.474 0.000 0.041) 20.474 10.562 ( 53.551 0.000 -8.702) 54.253 12.799 ( -8.267 0.000 2.305) 8.582 12.914 ( -32.899 0.000 7.194) 33.676 13.450 ( -8.001 0.000 -0.035) 8.001 13.629 ( -5.563 0.000 0.172) 5.566 14.231 ( 7.941 0.000 17.730) 19.427 14.714 ( 10.838 0.000 -24.653) 26.930 15.739 ( -10.320 0.000 -0.540) 10.334======================= 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| 1.071 ( 17.313 0.000 -0.519) 17.321 1.565 ( 8.213 0.000 4.158) 9.206 1.730 ( 12.349 0.000 -5.259) 13.422 1.832 ( 5.856 0.000 -1.184) 5.974 2.114 ( 1.942 0.000 0.947) 2.161 2.254 ( 12.502 0.000 0.229) 12.504 2.403 ( 13.976 0.000 -0.692) 13.993 2.886 ( 15.058 0.000 1.894) 15.176 3.057 ( -2.381 0.000 0.104) 2.383 3.396 ( 7.246 0.000 -0.287) 7.252 4.101 ( 16.365 0.000 -1.528) 16.436 4.934 ( -11.697 0.000 1.346) 11.774 8.666 ( -17.812 0.000 2.869) 18.042 9.124 ( 27.397 0.000 0.589) 27.403 9.592 ( 29.942 0.000 -0.628) 29.948 9.764 ( 21.220 0.000 0.537) 21.227 11.382 ( 31.249 0.000 -2.675) 31.363 12.217 ( -29.170 0.000 5.372) 29.660 12.756 ( -1.004 0.000 -2.069) 2.300 13.251 ( -12.188 0.000 0.239) 12.191 13.496 ( -7.789 0.000 -0.135) 7.790 14.379 ( 8.375 0.000 8.246) 11.754 14.957 ( 9.369 0.000 -11.016) 14.461 15.498 ( -13.634 0.000 -1.385) 13.704======================= 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| 1.461 ( 21.251 0.000 -0.896) 21.270 1.670 ( 3.485 0.000 0.387) 3.506 1.892 ( 1.393 0.000 0.312) 1.428 1.970 ( 10.842 0.000 -1.136) 10.901 2.153 ( 1.867 0.000 0.532) 1.941 2.437 ( 5.545 0.000 -2.025) 5.903 2.612 ( 7.119 0.000 0.617) 7.145 3.007 ( -2.586 0.000 0.040) 2.586 3.135 ( 8.824 0.000 3.190) 9.383 3.605 ( 12.960 0.000 -2.352) 13.172 4.424 ( 15.389 0.000 -1.126) 15.431 4.784 ( -3.005 0.000 0.951) 3.152 8.254 ( -22.568 0.000 1.112) 22.595 9.672 ( 27.001 0.000 0.407) 27.004 10.137 ( 16.260 0.000 0.256) 16.262 10.218 ( 32.631 0.000 -0.325) 32.632 11.721 ( -12.796 0.000 4.795) 13.665 11.881 ( 11.106 0.000 -3.650) 11.690 12.810 ( 6.919 0.000 -1.937) 7.185 12.967 ( -16.440 0.000 0.526) 16.448 13.327 ( -9.046 0.000 -0.482) 9.059 14.556 ( 8.960 0.000 5.927) 10.743 15.039 ( -1.601 0.000 -2.797) 3.222 15.226 ( -12.403 0.000 -3.606) 12.916======================= 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| 1.720 ( 1.707 0.000 -0.107) 1.711 1.886 ( 20.481 0.000 0.099) 20.482 1.909 ( 1.138 0.000 0.254) 1.166 2.145 ( 6.704 0.000 -0.232) 6.708 2.185 ( 1.378 0.000 0.151) 1.386 2.499 ( 1.432 0.000 -0.572) 1.543 2.684 ( -0.126 0.000 -0.469) 0.486 2.958 ( -2.167 0.000 0.003) 2.167 3.221 ( 0.617 0.000 3.341) 3.398 3.855 ( 10.985 0.000 -4.296) 11.795 4.686 ( 10.666 0.000 -0.624) 10.684 4.803 ( 3.801 0.000 0.785) 3.881 7.829 ( -18.830 0.000 -1.710) 18.908 10.154 ( 20.569 0.000 0.281) 20.571 10.404 ( 10.512 0.000 0.175) 10.513 10.859 ( 31.414 0.000 -0.082) 31.414 11.465 ( -9.965 0.000 -0.371) 9.972 12.075 ( 6.130 0.000 0.324) 6.139 12.603 ( -20.228 0.000 0.755) 20.242 13.008 ( 11.497 0.000 -0.969) 11.537 13.152 ( -8.152 0.000 -0.777) 8.189 14.711 ( 6.217 0.000 6.350) 8.887 14.881 ( -11.186 0.000 -0.084) 11.186 15.075 ( -4.322 0.000 -4.826) 6.478======================= 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| 1.741 ( 0.517 0.000 -0.119) 0.530 1.916 ( 0.209 0.000 0.289) 0.357 2.202 ( 0.492 0.000 0.252) 0.553 2.238 ( 2.314 0.000 -0.297) 2.333 2.266 ( 15.874 0.000 1.932) 15.992 2.506 ( -1.271 0.000 1.753) 2.165 2.605 ( -6.577 0.000 -3.571) 7.483 2.927 ( -0.890 0.000 -0.008) 0.890 3.209 ( -0.767 0.000 2.689) 2.796 4.008 ( 4.096 0.000 -5.141) 6.573 4.832 ( 3.828 0.000 -0.338) 3.843 4.877 ( 2.421 0.000 0.718) 2.525 7.561 ( -7.302 0.000 -3.661) 8.168 10.445 ( 7.946 0.000 0.228) 7.949 10.547 ( 3.781 0.000 0.533) 3.818 11.332 ( -3.423 0.000 -2.080) 4.005 11.417 ( 22.140 0.000 -0.092) 22.140 12.148 ( 1.633 0.000 1.077) 1.957 12.197 ( -18.161 0.000 1.022) 18.190 13.030 ( -3.530 0.000 -0.954) 3.656 13.195 ( 5.758 0.000 0.088) 5.758 14.699 ( -5.209 0.000 -0.504) 5.233 14.797 ( 1.873 0.000 6.871) 7.122 15.014 ( -1.682 0.000 -4.399) 4.710======================= 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| 0.812 ( -3.143 -3.143 7.495) 8.714 0.887 ( 8.306 8.306 8.173) 14.310 1.417 ( 21.937 21.937 -1.744) 31.072 1.519 ( 6.174 6.174 -7.708) 11.647 1.731 ( 10.875 10.875 -0.165) 15.380 2.098 ( -0.854 -0.854 4.074) 4.249 2.121 ( 3.806 3.806 1.346) 5.548 2.387 ( 8.302 8.302 -5.039) 12.777 3.097 ( -2.529 -2.529 -0.046) 3.577 3.292 ( 7.601 7.601 0.349) 10.755 3.727 ( 0.515 0.515 0.174) 0.748 5.415 ( -9.545 -9.545 1.236) 13.555 8.180 ( 1.163 1.163 1.205) 2.039 8.502 ( -3.715 -3.715 -0.753) 5.307 9.131 ( -3.324 -3.324 0.699) 4.752 9.187 ( 25.088 25.088 0.442) 35.483 9.974 ( 55.187 55.187 -10.964) 78.813 12.834 ( -5.722 -5.722 -0.628) 8.117 13.336 ( -18.320 -18.320 8.922) 27.402 13.467 ( -7.143 -7.143 -0.071) 10.102 13.615 ( -6.005 -6.005 0.407) 8.502 14.174 ( 14.473 14.473 17.512) 26.937 14.750 ( -1.072 -1.072 -22.754) 22.805 15.850 ( -4.620 -4.620 -0.362) 6.544======================= 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| 0.848 ( 8.335 3.386 1.868) 9.188 1.190 ( 18.987 -2.731 5.739) 20.023 1.630 ( 5.388 9.126 -6.489) 12.427 1.797 ( 12.109 12.147 -1.512) 17.218 2.014 ( 15.759 2.575 3.410) 16.328 2.165 ( 9.834 6.915 -2.662) 12.313 2.192 ( 4.483 8.039 1.003) 9.259 2.620 ( 13.386 4.082 0.210) 13.996 3.041 ( -2.896 -4.099 -0.206) 5.023 3.438 ( 5.791 11.510 0.444) 12.893 3.824 ( 10.335 0.539 -1.063) 10.403 5.174 ( -13.724 -4.282 1.497) 14.455 8.384 ( 17.837 -16.059 1.055) 24.024 8.568 ( 8.714 -21.237 0.301) 22.957 9.018 ( -7.113 -3.552 0.815) 7.992 9.691 ( 24.315 22.020 1.153) 32.824 10.962 ( 41.843 31.893 -6.593) 53.023 12.696 ( -8.855 -9.737 0.599) 13.175 12.800 ( -29.290 -10.844 7.800) 32.192 13.309 ( -9.399 -12.180 0.294) 15.388 13.497 ( -6.253 -9.465 0.311) 11.348 14.372 ( 7.635 10.967 13.876) 19.265 14.941 ( 15.205 18.755 -20.412) 31.616 15.719 ( -8.374 -1.583 -1.375) 8.632======================= 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| 1.118 ( 17.664 5.162 -0.612) 18.413 1.553 ( 16.128 -2.459 5.041) 17.075 1.734 ( 5.476 6.847 -6.288) 10.789 1.909 ( 2.347 3.178 0.501) 3.983 2.213 ( 3.980 8.747 1.573) 9.738 2.386 ( 13.976 7.669 0.682) 15.957 2.419 ( 11.729 5.968 -2.775) 13.449 2.883 ( 12.382 -0.432 2.493) 12.638 2.996 ( -1.081 -3.839 -1.377) 4.219 3.550 ( 7.072 13.219 -0.074) 14.992 4.106 ( 16.514 0.571 -1.175) 16.566 4.916 ( -11.243 -1.864 1.337) 11.475 8.613 ( -11.456 -7.356 2.851) 13.909 8.828 ( 25.797 -24.617 0.706) 35.665 9.031 ( 14.406 -30.596 -0.784) 33.827 10.126 ( 19.490 13.243 0.769) 23.576 11.628 ( 25.916 20.682 -1.588) 33.195 12.242 ( -22.172 2.849 4.176) 22.741 12.590 ( -4.292 -15.748 -2.342) 16.489 13.088 ( -12.952 -14.541 0.450) 19.478 13.364 ( -6.962 -9.799 0.122) 12.021 14.544 ( 9.726 14.378 6.610) 18.574 15.164 ( 5.116 13.193 -6.411) 15.535 15.541 ( -8.553 7.131 -4.132) 11.878======================= 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| 1.508 ( 20.973 4.929 -0.765) 21.558 1.754 ( 4.552 7.416 1.692) 8.864 1.875 ( 6.074 -0.279 -1.602) 6.288 1.962 ( 5.430 -0.084 -0.590) 5.463 2.272 ( 2.353 11.005 0.851) 11.286 2.566 ( 4.590 10.200 -1.408) 11.273 2.620 ( 8.125 1.471 0.279) 8.261 2.955 ( -1.221 -3.628 -0.216) 3.834 3.116 ( 7.890 -1.880 1.879) 8.325 3.741 ( 11.694 12.303 -1.617) 17.051 4.430 ( 15.444 0.758 -0.857) 15.486 4.765 ( -3.388 -1.837 0.941) 3.967 8.255 ( -21.323 -0.205 1.120) 21.354 9.363 ( 27.153 -27.736 0.479) 38.817 9.423 ( 21.718 -43.989 0.003) 49.058 10.469 ( 15.340 -0.157 -0.359) 15.345 11.883 ( -7.950 14.749 4.308) 17.301 12.026 ( 7.886 10.748 -2.805) 13.623 12.560 ( 0.714 -21.522 -2.111) 21.637 12.799 ( -16.170 -15.187 0.546) 22.191 13.243 ( -4.225 -6.393 -0.219) 7.666 14.741 ( 9.656 16.390 5.039) 19.679 15.108 ( -9.197 1.134 0.140) 9.267 15.430 ( -3.148 21.762 -5.788) 22.737======================= 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| 1.806 ( 2.041 8.305 -0.010) 8.552 1.915 ( 2.048 1.064 0.519) 2.365 1.932 ( 18.875 4.146 -0.171) 19.326 2.110 ( 6.721 -1.643 -0.817) 6.967 2.308 ( 1.336 11.448 0.277) 11.529 2.622 ( 1.664 9.425 1.023) 9.626 2.714 ( 1.103 3.757 -1.482) 4.186 2.924 ( -1.752 -2.417 -0.672) 3.060 3.194 ( 0.512 -2.633 2.573) 3.717 3.968 ( 10.152 10.643 -3.250) 15.063 4.693 ( 10.656 0.767 -0.473) 10.694 4.776 ( 3.417 -2.739 0.771) 4.446 7.847 ( -18.212 1.512 -1.540) 18.339 9.818 ( 17.022 -44.293 0.413) 47.453 9.862 ( 22.033 -26.877 0.297) 34.755 10.739 ( 11.797 -17.909 -1.200) 21.479 11.765 ( -1.951 21.961 0.721) 22.059 12.141 ( 3.604 0.414 0.089) 3.628 12.452 ( -17.796 -12.847 1.051) 21.973 12.543 ( -4.680 -28.403 -1.167) 28.810 13.241 ( 4.006 -0.249 -0.524) 4.048 14.884 ( -4.301 7.024 3.048) 8.782 14.922 ( 0.806 12.113 1.988) 12.301 15.370 ( -3.094 25.068 -3.968) 25.568======================= 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| 1.829 ( 0.536 8.481 -0.122) 8.499 1.922 ( 0.160 0.680 0.261) 0.746 2.199 ( 2.203 -1.458 -0.601) 2.709 2.292 ( 12.473 4.033 0.735) 13.129 2.331 ( 2.891 10.339 0.882) 10.772 2.610 ( -4.936 6.903 2.378) 8.813 2.685 ( -1.272 9.590 -3.402) 10.255 2.894 ( -0.937 -2.638 -0.792) 2.909 3.182 ( -0.727 -2.681 2.237) 3.566 4.112 ( 3.846 9.761 -4.015) 11.233 4.838 ( 3.780 0.452 -0.106) 3.809 4.845 ( 2.385 -2.913 0.587) 3.810 7.587 ( -7.105 2.272 -3.368) 8.184 10.055 ( 6.269 -38.961 0.346) 39.463 10.183 ( 9.009 -24.315 0.261) 25.932 10.913 ( 4.960 -33.109 -1.567) 33.516 11.824 ( 7.803 20.983 0.259) 22.389 12.106 ( -15.666 -5.853 0.844) 16.745 12.208 ( 3.229 0.786 0.650) 3.386 12.416 ( -6.080 -39.025 -0.465) 39.498 13.335 ( 3.449 0.402 -0.215) 3.479 14.743 ( -4.346 4.399 -0.580) 6.210 15.002 ( 2.305 17.950 5.610) 18.946 15.320 ( -1.482 26.024 -3.456) 26.294======================= 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| 0.994 ( 11.404 11.404 -0.092) 16.127 1.277 ( 10.991 10.991 5.531) 16.499 1.824 ( 8.551 8.551 -6.486) 13.722 1.921 ( 2.202 2.202 0.910) 3.245 2.125 ( 8.832 8.832 1.205) 12.548 2.363 ( 8.445 8.445 0.740) 11.966 2.407 ( 14.909 14.909 -1.455) 21.135 2.739 ( 7.294 7.294 1.199) 10.384 2.969 ( -2.589 -2.589 -1.922) 4.135 3.694 ( 12.071 12.071 0.440) 17.077 3.874 ( 6.670 6.670 -0.826) 9.470 5.045 ( -8.569 -8.569 1.523) 12.214 8.204 ( -0.698 -0.698 1.525) 1.817 8.260 ( -8.424 -8.424 -0.052) 11.913 8.902 ( -8.642 -8.642 0.836) 12.251 10.047 ( 13.137 13.137 2.107) 18.698 11.588 ( 28.961 28.961 -3.214) 41.083 12.451 ( -14.004 -14.004 -1.341) 19.851 12.547 ( -12.588 -12.588 5.647) 18.677 13.037 ( -14.636 -14.636 0.276) 20.700 13.324 ( -7.955 -7.955 0.489) 11.261 14.610 ( 12.792 12.792 7.561) 19.608 15.253 ( 8.394 8.394 -7.524) 14.055 15.721 ( 3.501 3.501 -6.048) 7.816======================= 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| 1.284 ( 17.363 11.506 -0.578) 20.837 1.565 ( 16.393 4.918 3.953) 17.565 1.933 ( 1.944 7.289 -1.501) 7.692 1.955 ( 2.845 6.017 -2.696) 7.181 2.338 ( 10.765 2.271 0.392) 11.009 2.522 ( 8.070 11.952 1.374) 14.486 2.655 ( 8.462 9.998 -0.593) 13.112 2.861 ( 4.623 -1.232 4.535) 6.592 2.979 ( 4.251 3.085 -6.301) 8.203 3.862 ( 7.449 17.436 0.051) 18.961 4.136 ( 16.821 2.835 -0.450) 17.064 4.858 ( -9.400 -4.137 1.299) 10.352 8.232 ( 5.077 -25.929 0.876) 26.436 8.356 ( 14.530 -19.619 1.110) 24.439 8.665 ( -14.842 -10.011 0.309) 17.905 10.219 ( 5.088 -2.503 1.327) 5.823 12.041 ( 10.568 14.783 -0.207) 18.173 12.197 ( -6.129 -15.539 0.435) 16.710 12.355 ( -6.190 5.690 -0.817) 8.447 12.738 ( -15.215 -19.972 0.512) 25.113 13.180 ( -6.372 -8.789 0.406) 10.864 14.870 ( 13.086 17.340 4.511) 22.187 15.252 ( -5.779 -2.021 -0.159) 6.124 15.839 ( 5.835 18.291 -7.238) 20.518======================= 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| 1.659 ( 19.935 10.162 -0.427) 22.380 1.865 ( 12.164 4.631 2.506) 13.255 1.949 ( 0.976 2.610 1.473) 3.152 2.020 ( 3.526 10.050 -4.452) 11.543 2.494 ( 4.913 7.240 0.431) 8.760 2.684 ( 7.157 8.663 2.418) 11.494 2.745 ( 3.082 3.644 -1.722) 5.074 2.947 ( 3.043 4.639 1.005) 5.639 3.082 ( 4.868 -0.166 -2.269) 5.374 4.039 ( 10.172 16.818 -0.809) 19.672 4.463 ( 15.435 2.873 -0.303) 15.703 4.713 ( -4.293 -3.349 0.922) 5.522 8.224 ( -16.162 -3.992 1.243) 16.694 8.529 ( 11.874 -43.578 -0.297) 45.168 8.742 ( 22.822 -31.737 0.394) 39.093 10.274 ( 0.672 -16.014 -0.333) 16.032 11.880 ( -12.329 -27.279 -0.934) 29.951 12.163 ( -9.333 4.933 2.411) 10.828 12.397 ( 4.539 6.275 -1.405) 7.871 12.482 ( -8.430 -8.460 0.201) 11.945 13.100 ( -0.598 -8.201 -0.069) 8.223 15.089 ( -2.022 5.942 2.787) 6.868 15.128 ( 5.081 13.115 1.074) 14.106 15.905 ( 0.871 22.884 -4.521) 23.342======================= 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| 1.940 ( 0.260 1.561 0.346) 1.620 2.020 ( 3.838 12.362 0.609) 12.958 2.057 ( 17.930 8.119 0.313) 19.685 2.132 ( 6.963 4.595 -1.921) 8.561 2.553 ( 1.512 10.184 0.010) 10.296 2.766 ( 2.775 3.864 1.127) 4.889 2.831 ( 3.430 7.637 -0.825) 8.413 2.966 ( -0.679 9.025 -0.500) 9.064 3.132 ( -0.128 -2.727 0.254) 2.742 4.235 ( 8.753 15.312 -1.678) 17.717 4.698 ( 2.183 -4.957 0.746) 5.468 4.724 ( 10.510 2.573 -0.187) 10.822 7.860 ( -17.047 -1.763 -1.141) 17.175 8.875 ( 19.804 -48.125 0.366) 52.042 9.214 ( 23.235 -35.871 0.327) 42.740 10.236 ( -4.880 -29.624 -1.210) 30.048 11.645 ( -11.299 -38.348 -0.443) 39.981 11.921 ( -12.494 -14.794 0.671) 19.375 12.373 ( -2.011 10.641 1.613) 10.949 12.403 ( -4.328 4.619 -0.642) 6.363 13.155 ( 4.705 -7.834 -0.412) 9.148 14.954 ( -6.032 4.408 -0.094) 7.472 15.304 ( 7.358 20.400 3.492) 21.966 15.892 ( -1.574 25.066 -2.948) 25.288======================= 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| 1.943 ( 0.067 1.392 0.239) 1.414 2.050 ( 0.609 13.004 -0.133) 13.019 2.225 ( 2.353 4.402 -0.923) 5.076 2.390 ( 13.071 6.457 0.907) 14.608 2.556 ( -1.758 9.554 -0.691) 9.739 2.811 ( 0.558 9.865 1.121) 9.944 2.839 ( -1.094 5.102 -1.682) 5.482 2.939 ( -1.404 11.586 0.241) 11.673 3.113 ( -0.688 -3.566 0.353) 3.649 4.359 ( 3.378 14.360 -2.066) 14.896 4.753 ( 2.083 -6.040 0.701) 6.427 4.867 ( 3.719 2.351 -0.091) 4.400 7.614 ( -6.718 -1.361 -2.463) 7.284 9.226 ( 12.496 -41.659 0.196) 43.493 9.580 ( 11.216 -34.504 0.240) 36.282 10.099 ( -6.718 -45.908 -1.148) 46.411 11.459 ( -6.044 -46.884 0.081) 47.272 11.740 ( -4.936 -19.439 0.392) 20.060 12.311 ( -2.839 0.827 0.409) 2.985 12.359 ( -0.401 19.769 0.620) 19.783 13.231 ( 2.218 -9.858 -0.301) 10.109 14.872 ( -2.100 8.521 -0.596) 8.796 15.403 ( 2.534 20.616 3.875) 21.129 15.863 ( -0.936 26.200 -2.432) 26.329======================= 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| 1.561 ( 15.975 15.975 -0.341) 22.594 1.746 ( 12.592 12.592 3.608) 18.169 1.961 ( 0.656 0.656 0.400) 1.011 2.158 ( 8.089 8.089 -5.054) 12.506 2.397 ( 5.410 5.410 0.557) 7.671 2.738 ( 0.125 0.125 -0.307) 0.354 2.774 ( 11.880 11.880 0.616) 16.813 2.892 ( 4.495 4.495 7.338) 9.709 3.089 ( 6.088 6.088 -8.631) 12.191 4.199 ( 12.833 12.833 0.339) 18.152 4.244 ( 11.474 11.474 -0.374) 16.231 4.753 ( -6.178 -6.178 1.156) 8.813 7.831 ( -12.645 -12.645 0.175) 17.884 8.119 ( -3.686 -3.686 0.935) 5.296 8.432 ( -14.816 -14.816 0.525) 20.960 10.105 ( -7.386 -7.386 0.827) 10.478 11.726 ( -22.214 -22.214 -1.099) 31.435 12.302 ( -22.475 -22.475 0.290) 31.786 12.400 ( 11.872 11.872 3.268) 17.105 12.509 ( 7.257 7.257 -2.794) 10.636 13.012 ( -7.901 -7.901 0.471) 11.183 15.170 ( -0.320 -0.320 2.085) 2.133 15.211 ( 11.811 11.811 1.386) 16.761 16.137 ( 11.008 11.008 -5.010) 16.354======================= 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| 1.901 ( 18.000 14.031 -0.004) 22.822 1.968 ( 0.805 1.939 0.273) 2.117 2.021 ( 13.174 9.400 2.822) 16.428 2.258 ( 3.114 12.079 -3.736) 13.021 2.546 ( 8.031 0.810 -0.068) 8.072 2.740 ( 0.823 -0.520 -1.043) 1.426 2.939 ( 4.976 10.213 3.836) 11.991 3.036 ( 8.946 6.367 2.129) 11.185 3.173 ( 2.354 7.269 -5.820) 9.605 4.378 ( 8.870 16.782 -0.275) 18.984 4.552 ( 14.919 6.048 -0.004) 16.098 4.635 ( -4.886 -4.445 0.843) 6.659 7.742 ( 2.132 -32.815 -0.195) 32.885 8.094 ( -16.442 -11.130 0.650) 19.866 8.207 ( 11.307 -20.571 0.312) 23.475 9.947 ( -9.257 -15.167 -0.046) 17.769 11.299 ( -20.803 -29.214 -0.618) 35.870 11.840 ( -22.958 -26.498 0.277) 35.061 12.538 ( 0.205 6.582 1.348) 6.722 12.604 ( 2.348 9.219 -0.459) 9.525 12.910 ( -0.984 -11.214 -0.061) 11.257 15.104 ( -2.784 1.252 0.174) 3.058 15.482 ( 12.057 16.683 2.328) 20.715 16.279 ( 3.828 14.541 -3.108) 15.354======================= 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| 1.974 ( 0.185 1.765 0.333) 1.805 2.237 ( 9.621 10.303 2.179) 14.264 2.262 ( 15.542 12.011 0.110) 19.642 2.309 ( 2.513 12.087 -2.902) 12.682 2.673 ( 4.343 3.142 -0.188) 5.364 2.774 ( 2.391 -0.005 -1.769) 2.974 3.010 ( 2.165 2.867 3.185) 4.801 3.171 ( 4.017 14.689 0.702) 15.244 3.193 ( 0.061 8.483 -3.072) 9.022 4.542 ( 6.540 13.265 0.162) 14.790 4.588 ( 0.933 -4.061 -0.122) 4.169 4.802 ( 10.000 5.305 0.001) 11.320 7.627 ( -14.557 -27.853 -0.689) 31.435 8.086 ( 17.296 -25.081 0.180) 30.467 8.535 ( 19.735 -30.818 0.287) 36.596 9.687 ( -18.199 -23.149 -0.658) 29.453 10.905 ( -18.745 -34.934 -0.029) 39.646 11.445 ( -15.587 -29.850 0.403) 33.677 12.406 ( -9.469 -2.403 -0.211) 9.771 12.664 ( 2.561 12.942 1.390) 13.266 12.937 ( 1.961 -14.223 -0.468) 14.365 15.070 ( -0.716 7.119 -0.412) 7.166 15.676 ( 7.408 16.608 2.320) 18.333 16.313 ( 0.261 17.108 -2.051) 17.232======================= 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| 1.976 ( 0.073 1.936 0.280) 1.957 2.314 ( 0.972 12.997 -0.065) 13.034 2.370 ( 2.288 9.925 -0.744) 10.212 2.551 ( 10.897 9.751 0.394) 14.628 2.710 ( -0.840 6.586 -0.994) 6.714 2.815 ( 1.240 0.396 -1.591) 2.056 3.017 ( -1.014 -1.965 2.393) 3.259 3.189 ( -0.269 10.856 -1.391) 10.948 3.208 ( 0.507 19.331 0.222) 19.339 4.600 ( 1.420 -5.646 1.685) 6.061 4.662 ( 2.893 12.085 -1.808) 12.558 4.938 ( 3.504 4.788 0.019) 5.933 7.399 ( -6.495 -23.855 -0.939) 24.741 8.541 ( 24.775 -25.357 -0.166) 35.452 8.884 ( 11.929 -34.440 0.117) 36.447 9.235 ( -24.611 -36.931 -0.950) 44.391 10.597 ( -10.093 -38.582 0.503) 39.883 11.246 ( -4.705 -30.121 0.557) 30.491 12.255 ( -4.515 -6.162 -0.107) 7.639 12.697 ( 0.799 13.870 1.083) 13.936 12.963 ( 0.604 -17.055 -0.438) 17.071 15.066 ( 0.055 10.581 -0.745) 10.607 15.774 ( 2.472 16.328 2.430) 16.692 16.309 ( -0.292 18.470 -1.641) 18.545======================= 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 ( 0.980 0.980 0.336) 1.426 2.202 ( 15.954 15.954 0.249) 22.564 2.250 ( 12.323 12.323 2.969) 17.679 2.459 ( 7.087 7.087 -4.349) 10.926 2.586 ( 4.402 4.402 -0.000) 6.225 2.747 ( 1.437 1.437 -1.166) 2.343 3.030 ( 2.828 2.828 3.124) 5.075 3.265 ( 12.474 12.474 0.922) 17.664 3.286 ( 3.797 3.797 -3.574) 6.451 4.537 ( -4.941 -4.941 0.981) 7.056 4.672 ( 10.702 10.702 0.105) 15.135 4.709 ( 10.984 10.984 -0.455) 15.540 7.240 ( -18.469 -18.469 -0.422) 26.122 7.837 ( -12.362 -12.362 0.043) 17.482 7.968 ( -3.278 -3.278 0.363) 4.651 9.689 ( -12.215 -12.215 0.497) 17.281 10.753 ( -25.611 -25.611 -0.092) 36.219 11.276 ( -28.810 -28.810 -0.043) 40.744 12.572 ( -5.120 -5.120 -0.744) 7.278 12.671 ( -9.743 -9.743 0.205) 13.781 12.770 ( 6.694 6.694 1.361) 9.564 15.151 ( 3.308 3.308 -0.328) 4.690 15.766 ( 11.886 11.886 1.696) 16.894 16.486 ( 6.865 6.865 -2.000) 9.912======================= 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 ( 0.611 1.638 0.395) 1.792 2.461 ( 8.308 11.671 2.700) 14.578 2.514 ( 13.160 13.078 -0.527) 18.560 2.546 ( 4.610 11.346 -2.052) 12.418 2.710 ( 6.296 1.251 -1.075) 6.509 2.793 ( 2.923 1.960 -1.073) 3.679 3.068 ( 0.505 4.331 1.662) 4.666 3.333 ( 1.308 5.184 -1.920) 5.680 3.480 ( 8.707 14.571 0.774) 16.992 4.454 ( -2.891 -6.435 0.762) 7.096 4.831 ( 6.686 12.710 -0.266) 14.364 4.928 ( 9.129 7.133 -0.078) 11.586 6.940 ( -13.342 -34.416 -0.124) 36.912 7.752 ( 6.725 -12.963 -0.625) 14.617 8.051 ( 10.030 -17.288 0.159) 19.988 9.371 ( -22.143 -9.581 0.606) 24.135 10.293 ( -20.483 -26.284 0.469) 33.326 10.782 ( -18.828 -36.170 0.143) 40.778 12.316 ( -14.745 -6.159 -0.453) 15.986 12.598 ( -1.906 -19.394 -0.380) 19.491 12.869 ( 3.452 7.780 1.462) 8.637 15.221 ( 3.406 7.679 -0.783) 8.437 15.952 ( 6.885 11.228 1.372) 13.242 16.572 ( 2.289 9.318 -1.311) 9.685======================= 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| 2.016 ( 0.208 1.992 0.403) 2.043 2.550 ( 1.392 10.739 -0.112) 10.829 2.593 ( 2.095 11.661 -0.018) 11.848 2.770 ( 8.558 11.937 0.111) 14.688 2.799 ( 2.548 2.185 -1.119) 3.538 2.843 ( 1.562 2.315 -0.646) 2.867 3.043 ( -2.465 5.515 1.098) 6.140 3.348 ( 0.337 6.015 -1.134) 6.130 3.591 ( 2.494 17.608 0.489) 17.790 4.429 ( -0.091 -9.222 0.646) 9.245 4.929 ( 2.705 12.423 -0.350) 12.719 5.052 ( 3.188 6.427 0.000) 7.175 6.732 ( -6.174 -38.659 0.123) 39.149 8.091 ( 24.067 -21.986 -1.041) 32.614 8.263 ( 8.042 -27.374 -0.097) 28.531 8.819 ( -29.892 -5.622 0.276) 30.418 9.978 ( -9.640 -23.193 0.947) 25.135 10.558 ( -4.773 -38.869 0.733) 39.168 12.089 ( -6.587 -9.826 -0.406) 11.836 12.568 ( -0.845 -22.224 -0.530) 22.246 12.912 ( 1.026 8.153 1.375) 8.331 15.271 ( 1.407 9.700 -1.050) 9.858 16.041 ( 2.229 10.724 1.268) 11.026 16.595 ( 0.416 10.663 -1.007) 10.718======================= 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| 2.036 ( 1.126 1.126 0.483) 1.664 2.659 ( 7.200 7.200 2.565) 10.501 2.724 ( 6.571 6.571 -3.074) 9.788 2.733 ( 4.643 4.643 -0.415) 6.579 2.801 ( 11.891 11.891 0.616) 16.828 2.845 ( 3.089 3.089 -0.620) 4.412 3.158 ( 3.733 3.733 1.322) 5.442 3.405 ( 2.418 2.418 -1.549) 3.755 3.730 ( 10.591 10.591 0.418) 14.984 4.336 ( -5.290 -5.290 0.458) 7.495 5.034 ( 7.551 7.551 -0.024) 10.679 5.074 ( 7.133 7.133 -0.102) 10.089 6.353 ( -24.262 -24.262 0.240) 34.312 7.618 ( 1.469 1.469 -1.222) 2.410 7.846 ( -4.348 -4.348 -0.132) 6.150 9.202 ( -11.597 -11.597 1.803) 16.499 9.879 ( -15.382 -15.382 1.017) 21.778 10.092 ( -29.782 -29.782 -0.055) 42.118 12.166 ( -12.572 -12.572 -0.814) 17.798 12.226 ( -12.407 -12.407 -0.231) 17.548 12.982 ( 3.860 3.860 1.563) 5.678 15.357 ( 5.687 5.687 -1.150) 8.124 16.123 ( 6.220 6.220 0.752) 8.828 16.699 ( 4.004 4.004 -0.814) 5.721======================= 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| 2.051 ( 0.395 1.456 0.527) 1.598 2.731 ( 1.220 7.286 -0.262) 7.392 2.791 ( 2.132 6.208 1.689) 6.777 2.833 ( 2.638 3.538 -2.126) 4.899 2.896 ( 1.662 2.710 0.141) 3.182 3.011 ( 7.276 11.582 0.485) 13.686 3.189 ( -0.454 7.610 1.466) 7.763 3.436 ( 0.789 3.199 -1.457) 3.602 3.886 ( 4.484 11.939 -0.045) 12.753 4.257 ( -2.310 -7.684 0.099) 8.024 5.138 ( 2.829 8.454 -0.008) 8.915 5.177 ( 2.752 5.817 0.016) 6.435 6.011 ( -9.286 -31.807 0.519) 33.139 7.801 ( 12.579 -5.138 -1.500) 13.671 7.822 ( 0.678 -16.568 -0.562) 16.591 8.827 ( -20.503 3.066 1.708) 20.802 9.682 ( -4.684 -8.767 1.694) 10.084 9.747 ( -6.186 -40.069 0.480) 40.546 11.897 ( -8.515 -8.796 -0.563) 12.255 12.118 ( -2.428 -21.935 -0.568) 22.077 13.030 ( 1.131 4.005 1.575) 4.449 15.436 ( 2.073 6.610 -1.376) 7.063 16.203 ( 1.961 5.786 0.464) 6.127 16.746 ( 1.026 4.972 -0.579) 5.109======================= 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| 2.071 ( 0.527 0.527 0.595) 0.953 2.829 ( 2.051 2.051 -0.072) 2.901 2.836 ( 1.306 1.306 -0.206) 1.859 2.925 ( 2.683 2.683 0.458) 3.822 2.938 ( 1.319 1.319 0.484) 1.928 3.195 ( 5.791 5.791 0.782) 8.228 3.297 ( 2.665 2.665 2.176) 4.352 3.480 ( 1.181 1.181 -2.052) 2.646 4.055 ( 4.965 4.965 -0.583) 7.046 4.144 ( -3.527 -3.527 -0.489) 5.012 5.255 ( 3.153 3.153 0.099) 4.460 5.263 ( 2.377 2.377 0.104) 3.363 5.551 ( -12.782 -12.782 0.659) 18.089 7.593 ( -5.817 -5.817 -0.590) 8.247 7.900 ( 10.576 10.576 -2.322) 15.135 8.849 ( -5.137 -5.137 2.546) 7.699 9.036 ( -20.598 -20.598 1.572) 29.172 9.643 ( 0.474 0.474 1.244) 1.413 11.763 ( -6.035 -6.035 -0.634) 8.558 11.783 ( -7.732 -7.732 -0.548) 10.948 13.080 ( 1.167 1.167 1.665) 2.345 15.525 ( 2.326 2.326 -1.581) 3.650 16.277 ( 1.794 1.794 0.060) 2.538 16.806 ( 1.376 1.376 -0.373) 1.981=================== 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 1246.142 1246.142 424.859 0.000 -0.000 0.000 3/20280 20.0 320.550 320.550 44.075 0.000 -0.000 0.000 3/20280 30.0 165.003 165.003 19.186 0.000 -0.000 0.000 3/20280 40.0 106.636 106.636 12.185 0.000 -0.000 0.000 3/20280 50.0 77.791 77.791 8.902 0.000 -0.000 0.000 3/20280 60.0 60.701 60.701 6.971 0.000 -0.000 0.000 3/20280 70.0 49.364 49.364 5.689 0.000 -0.000 0.000 3/20280 80.0 41.303 41.303 4.778 0.000 -0.000 0.000 3/20280 90.0 35.312 35.312 4.099 0.000 -0.000 0.000 3/20280 100.0 30.720 30.720 3.577 0.000 -0.000 0.000 3/20280 110.0 27.114 27.114 3.167 0.000 -0.000 0.000 3/20280 120.0 24.227 24.227 2.837 0.000 -0.000 0.000 3/20280 130.0 21.875 21.875 2.568 0.000 -0.000 0.000 3/20280 140.0 19.929 19.929 2.344 0.000 -0.000 0.000 3/20280 150.0 18.297 18.297 2.156 0.000 -0.000 0.000 3/20280 160.0 16.912 16.912 1.996 0.000 -0.000 0.000 3/20280 170.0 15.722 15.722 1.858 0.000 -0.000 0.000 3/20280 180.0 14.691 14.691 1.739 0.000 -0.000 0.000 3/20280 190.0 13.789 13.789 1.634 0.000 -0.000 0.000 3/20280 200.0 12.993 12.993 1.541 0.000 -0.000 0.000 3/20280 210.0 12.286 12.286 1.459 0.000 -0.000 0.000 3/20280 220.0 11.654 11.654 1.385 0.000 -0.000 0.000 3/20280 230.0 11.086 11.086 1.318 0.000 -0.000 0.000 3/20280 240.0 10.571 10.571 1.258 0.000 -0.000 0.000 3/20280 250.0 10.104 10.104 1.203 0.000 -0.000 0.000 3/20280 260.0 9.677 9.677 1.153 0.000 -0.000 0.000 3/20280 270.0 9.286 9.286 1.107 0.000 -0.000 0.000 3/20280 280.0 8.926 8.926 1.065 0.000 -0.000 0.000 3/20280 290.0 8.594 8.594 1.026 0.000 -0.000 0.000 3/20280 300.0 8.286 8.286 0.989 0.000 -0.000 0.000 3/20280 310.0 8.000 8.000 0.956 0.000 -0.000 0.000 3/20280 320.0 7.733 7.733 0.924 0.000 -0.000 0.000 3/20280 330.0 7.484 7.484 0.895 0.000 -0.000 0.000 3/20280 340.0 7.251 7.251 0.867 0.000 -0.000 0.000 3/20280 350.0 7.032 7.032 0.841 0.000 -0.000 0.000 3/20280 360.0 6.827 6.827 0.817 0.000 -0.000 0.000 3/20280 370.0 6.633 6.633 0.794 0.000 -0.000 0.000 3/20280 380.0 6.450 6.450 0.772 0.000 -0.000 0.000 3/20280 390.0 6.277 6.277 0.752 0.000 -0.000 0.000 3/20280 400.0 6.114 6.114 0.732 0.000 -0.000 0.000 3/20280 410.0 5.958 5.958 0.714 0.000 -0.000 0.000 3/20280 420.0 5.811 5.811 0.696 0.000 -0.000 0.000 3/20280 430.0 5.671 5.671 0.680 0.000 -0.000 0.000 3/20280 440.0 5.537 5.537 0.664 0.000 -0.000 0.000 3/20280 450.0 5.410 5.410 0.649 0.000 -0.000 0.000 3/20280 460.0 5.289 5.289 0.634 0.000 -0.000 0.000 3/20280 470.0 5.173 5.173 0.620 0.000 -0.000 0.000 3/20280 480.0 5.062 5.062 0.607 0.000 -0.000 0.000 3/20280 490.0 4.956 4.956 0.594 0.000 -0.000 0.000 3/20280 500.0 4.854 4.854 0.582 0.000 -0.000 0.000 3/20280 510.0 4.756 4.756 0.571 0.000 -0.000 0.000 3/20280 520.0 4.662 4.662 0.560 0.000 -0.000 0.000 3/20280 530.0 4.572 4.572 0.549 0.000 -0.000 0.000 3/20280 540.0 4.486 4.486 0.538 0.000 -0.000 0.000 3/20280 550.0 4.402 4.402 0.528 0.000 -0.000 0.000 3/20280 560.0 4.322 4.322 0.519 0.000 -0.000 0.000 3/20280 570.0 4.244 4.244 0.510 0.000 -0.000 0.000 3/20280 580.0 4.170 4.170 0.501 0.000 -0.000 0.000 3/20280 590.0 4.098 4.098 0.492 0.000 -0.000 0.000 3/20280 600.0 4.028 4.028 0.484 0.000 -0.000 0.000 3/20280 610.0 3.961 3.961 0.476 0.000 -0.000 0.000 3/20280 620.0 3.896 3.896 0.468 0.000 -0.000 0.000 3/20280 630.0 3.833 3.833 0.460 0.000 -0.000 0.000 3/20280 640.0 3.772 3.772 0.453 0.000 -0.000 0.000 3/20280 650.0 3.713 3.713 0.446 0.000 -0.000 0.000 3/20280 660.0 3.656 3.656 0.439 0.000 -0.000 0.000 3/20280 670.0 3.601 3.601 0.433 0.000 -0.000 0.000 3/20280 680.0 3.547 3.547 0.426 0.000 -0.000 0.000 3/20280 690.0 3.495 3.495 0.420 0.000 -0.000 0.000 3/20280 700.0 3.444 3.444 0.414 0.000 -0.000 0.000 3/20280 710.0 3.395 3.395 0.408 0.000 -0.000 0.000 3/20280 720.0 3.347 3.347 0.402 0.000 -0.000 0.000 3/20280 730.0 3.301 3.301 0.397 0.000 -0.000 0.000 3/20280 740.0 3.256 3.256 0.391 0.000 -0.000 0.000 3/20280 750.0 3.212 3.212 0.386 0.000 -0.000 0.000 3/20280 760.0 3.169 3.169 0.381 0.000 -0.000 0.000 3/20280 770.0 3.127 3.127 0.376 0.000 -0.000 0.000 3/20280 780.0 3.087 3.087 0.371 0.000 -0.000 0.000 3/20280 790.0 3.047 3.047 0.366 0.000 -0.000 0.000 3/20280 800.0 3.009 3.009 0.362 0.000 -0.000 0.000 3/20280 810.0 2.971 2.971 0.357 0.000 -0.000 0.000 3/20280 820.0 2.935 2.935 0.353 0.000 -0.000 0.000 3/20280 830.0 2.899 2.899 0.349 0.000 -0.000 0.000 3/20280 840.0 2.864 2.864 0.344 0.000 -0.000 0.000 3/20280 850.0 2.830 2.830 0.340 0.000 -0.000 0.000 3/20280 860.0 2.797 2.797 0.336 0.000 -0.000 0.000 3/20280 870.0 2.764 2.764 0.332 0.000 -0.000 0.000 3/20280 880.0 2.733 2.733 0.329 0.000 -0.000 0.000 3/20280 890.0 2.702 2.702 0.325 0.000 -0.000 0.000 3/20280 900.0 2.671 2.671 0.321 0.000 -0.000 0.000 3/20280 910.0 2.642 2.642 0.318 0.000 -0.000 0.000 3/20280 920.0 2.613 2.613 0.314 0.000 -0.000 0.000 3/20280 930.0 2.585 2.585 0.311 0.000 -0.000 0.000 3/20280 940.0 2.557 2.557 0.307 0.000 -0.000 0.000 3/20280 950.0 2.530 2.530 0.304 0.000 -0.000 0.000 3/20280 960.0 2.503 2.503 0.301 0.000 -0.000 0.000 3/20280 970.0 2.477 2.477 0.298 0.000 -0.000 0.000 3/20280 980.0 2.452 2.452 0.295 0.000 -0.000 0.000 3/20280 990.0 2.427 2.427 0.292 0.000 -0.000 0.000 3/20280 1000.0 2.402 2.402 0.289 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 10:51:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|