# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6bea36ae-d860-420b-b01f-e199f2780670/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 ErBi2IO4 / P4/mmm (123) / materials id 551250](https://mdr.nims.go.jp/datasets/b49f9d8b-d87a-47f0-ab33-2e2c8cacd749) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:50:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.877260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.877260440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.474208570000000Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.25903075860376 208.980 2 Bi 0.50000000000000 0.50000000000000 0.74096924139624 208.980 *3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 *4 O 0.50000000000000 0.00000000000000 0.85883740963116 15.999 5 O 0.50000000000000 0.00000000000000 0.14116259036884 15.999 6 O 0.00000000000000 0.50000000000000 0.14116259036884 15.999 7 O 0.00000000000000 0.50000000000000 0.85883740963116 15.999 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.877260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.877260440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.474208570000000Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.25903075860376 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.74096924139624 208.980 > 2 *3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 3 *4 O 0.50000000000000 0.00000000000000 0.85883740963116 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.14116259036884 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.14116259036884 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.85883740963116 15.999 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.631781320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.631781320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.948417140000000Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.12951537930188 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.12951537930188 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.12951537930188 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.12951537930188 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.12951537930188 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.12951537930188 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.12951537930188 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.12951537930188 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.12951537930188 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.62951537930188 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.62951537930188 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.62951537930188 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.62951537930188 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.62951537930188 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.62951537930188 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.62951537930188 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.62951537930188 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.62951537930188 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.37048462069812 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.37048462069812 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.37048462069812 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.37048462069812 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.37048462069812 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.37048462069812 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.37048462069812 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.37048462069812 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.37048462069812 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.87048462069812 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.87048462069812 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.87048462069812 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.87048462069812 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.87048462069812 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.87048462069812 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.87048462069812 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.87048462069812 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.87048462069812 208.980 > 2 *37 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 3 38 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 3 39 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 3 40 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 3 41 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 3 42 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 3 43 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 3 44 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 3 45 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 3 46 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 3 47 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 3 48 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 3 49 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 3 50 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 3 51 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 3 52 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 3 53 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 3 54 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 3 *55 O 0.16666666666667 0.00000000000000 0.42941870481558 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.42941870481558 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.42941870481558 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.42941870481558 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.42941870481558 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.42941870481558 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.42941870481558 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.42941870481558 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.42941870481558 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.92941870481558 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.92941870481558 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.92941870481558 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.92941870481558 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.92941870481558 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.92941870481558 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.92941870481558 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.92941870481558 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.92941870481558 15.999 > 4 73 O 0.16666666666667 0.00000000000000 0.07058129518442 15.999 > 5 74 O 0.50000000000000 0.00000000000000 0.07058129518442 15.999 > 5 75 O 0.83333333333333 0.00000000000000 0.07058129518442 15.999 > 5 76 O 0.16666666666667 0.33333333333333 0.07058129518442 15.999 > 5 77 O 0.50000000000000 0.33333333333333 0.07058129518442 15.999 > 5 78 O 0.83333333333333 0.33333333333333 0.07058129518442 15.999 > 5 79 O 0.16666666666667 0.66666666666667 0.07058129518442 15.999 > 5 80 O 0.50000000000000 0.66666666666667 0.07058129518442 15.999 > 5 81 O 0.83333333333333 0.66666666666667 0.07058129518442 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.57058129518442 15.999 > 5 83 O 0.50000000000000 0.00000000000000 0.57058129518442 15.999 > 5 84 O 0.83333333333333 0.00000000000000 0.57058129518442 15.999 > 5 85 O 0.16666666666667 0.33333333333333 0.57058129518442 15.999 > 5 86 O 0.50000000000000 0.33333333333333 0.57058129518442 15.999 > 5 87 O 0.83333333333333 0.33333333333333 0.57058129518442 15.999 > 5 88 O 0.16666666666667 0.66666666666667 0.57058129518442 15.999 > 5 89 O 0.50000000000000 0.66666666666667 0.57058129518442 15.999 > 5 90 O 0.83333333333333 0.66666666666667 0.57058129518442 15.999 > 5 91 O 0.00000000000000 0.16666666666667 0.07058129518442 15.999 > 6 92 O 0.33333333333333 0.16666666666667 0.07058129518442 15.999 > 6 93 O 0.66666666666667 0.16666666666667 0.07058129518442 15.999 > 6 94 O 0.00000000000000 0.50000000000000 0.07058129518442 15.999 > 6 95 O 0.33333333333333 0.50000000000000 0.07058129518442 15.999 > 6 96 O 0.66666666666667 0.50000000000000 0.07058129518442 15.999 > 6 97 O 0.00000000000000 0.83333333333333 0.07058129518442 15.999 > 6 98 O 0.33333333333333 0.83333333333333 0.07058129518442 15.999 > 6 99 O 0.66666666666667 0.83333333333333 0.07058129518442 15.999 > 6 100 O 0.00000000000000 0.16666666666667 0.57058129518442 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.57058129518442 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.57058129518442 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.57058129518442 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.57058129518442 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.57058129518442 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.57058129518442 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.57058129518442 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.57058129518442 15.999 > 6 109 O 0.00000000000000 0.16666666666667 0.42941870481558 15.999 > 7 110 O 0.33333333333333 0.16666666666667 0.42941870481558 15.999 > 7 111 O 0.66666666666667 0.16666666666667 0.42941870481558 15.999 > 7 112 O 0.00000000000000 0.50000000000000 0.42941870481558 15.999 > 7 113 O 0.33333333333333 0.50000000000000 0.42941870481558 15.999 > 7 114 O 0.66666666666667 0.50000000000000 0.42941870481558 15.999 > 7 115 O 0.00000000000000 0.83333333333333 0.42941870481558 15.999 > 7 116 O 0.33333333333333 0.83333333333333 0.42941870481558 15.999 > 7 117 O 0.66666666666667 0.83333333333333 0.42941870481558 15.999 > 7 118 O 0.00000000000000 0.16666666666667 0.92941870481558 15.999 > 7 119 O 0.33333333333333 0.16666666666667 0.92941870481558 15.999 > 7 120 O 0.66666666666667 0.16666666666667 0.92941870481558 15.999 > 7 121 O 0.00000000000000 0.50000000000000 0.92941870481558 15.999 > 7 122 O 0.33333333333333 0.50000000000000 0.92941870481558 15.999 > 7 123 O 0.66666666666667 0.50000000000000 0.92941870481558 15.999 > 7 124 O 0.00000000000000 0.83333333333333 0.92941870481558 15.999 > 7 125 O 0.33333333333333 0.83333333333333 0.92941870481558 15.999 > 7 126 O 0.66666666666667 0.83333333333333 0.92941870481558 15.999 > 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 ---------------------------- 7.6300485 0.0000000 0.0000000 0.0000000 7.6300485 0.0000000 0.0000000 0.0000000 6.1975336-------------------------- Born effective charges -------------------------- 1 Bi 5.3567548 0.0000000 0.0000000 0.0000000 5.3567548 0.0000000 0.0000000 0.0000000 2.9289379 2 Bi 5.3567548 0.0000000 0.0000000 0.0000000 5.3567548 0.0000000 0.0000000 0.0000000 2.9289379 3 Er 3.7416256 0.0000000 0.0000000 0.0000000 3.7416256 0.0000000 0.0000000 0.0000000 5.8899948 4 O -2.1740292 0.0000000 0.0000000 0.0000000 -4.0009984 0.0000000 0.0000000 0.0000000 -2.4759477 5 O -2.1740292 0.0000000 0.0000000 0.0000000 -4.0009984 0.0000000 0.0000000 0.0000000 -2.4759477 6 O -4.0009984 0.0000000 0.0000000 0.0000000 -2.1740292 0.0000000 0.0000000 0.0000000 -2.4759477 7 O -4.0009984 0.0000000 0.0000000 0.0000000 -2.1740292 0.0000000 0.0000000 0.0000000 -2.4759477 8 I -2.1050801 0.0000000 0.0000000 0.0000000 -2.1050801 0.0000000 0.0000000 0.0000000 -1.8440798----------------------------------------------------------------------------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): 0.008Solver_block: 80 / 80 - Time: 0.378Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.436--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:50:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:26]-------------------------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 3.877260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.877260440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.474208570000000Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.25903075860376 208.980 2 Bi 0.50000000000000 0.50000000000000 0.74096924139624 208.980 3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 O 0.50000000000000 0.00000000000000 0.85883740963116 15.999 5 O 0.50000000000000 0.00000000000000 0.14116259036884 15.999 6 O 0.00000000000000 0.50000000000000 0.14116259036884 15.999 7 O 0.00000000000000 0.50000000000000 0.85883740963116 15.999 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.631781320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.631781320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.948417140000000Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.12951537930188 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.12951537930188 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.12951537930188 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.12951537930188 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.12951537930188 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.12951537930188 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.12951537930188 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.12951537930188 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.12951537930188 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.62951537930188 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.62951537930188 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.62951537930188 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.62951537930188 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.62951537930188 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.62951537930188 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.62951537930188 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.62951537930188 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.62951537930188 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.37048462069812 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.37048462069812 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.37048462069812 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.37048462069812 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.37048462069812 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.37048462069812 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.37048462069812 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.37048462069812 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.37048462069812 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.87048462069812 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.87048462069812 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.87048462069812 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.87048462069812 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.87048462069812 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.87048462069812 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.87048462069812 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.87048462069812 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.87048462069812 208.980 > 19 37 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 37 38 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 37 39 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 37 40 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 37 41 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 37 42 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 37 43 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 37 44 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 37 45 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 37 46 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 37 47 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 37 48 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 37 49 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 37 50 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 37 51 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 37 52 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 37 53 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 37 54 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 37 55 O 0.16666666666667 0.00000000000000 0.42941870481558 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42941870481558 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42941870481558 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42941870481558 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42941870481558 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42941870481558 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42941870481558 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42941870481558 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42941870481558 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92941870481558 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92941870481558 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92941870481558 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92941870481558 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92941870481558 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92941870481558 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92941870481558 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92941870481558 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92941870481558 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.07058129518442 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.07058129518442 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.07058129518442 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.07058129518442 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.07058129518442 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.07058129518442 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.07058129518442 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.07058129518442 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.07058129518442 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.57058129518442 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.57058129518442 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.57058129518442 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.57058129518442 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.57058129518442 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.57058129518442 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.57058129518442 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.57058129518442 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.57058129518442 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.07058129518442 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.07058129518442 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.07058129518442 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.07058129518442 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.07058129518442 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.07058129518442 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.07058129518442 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.07058129518442 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.07058129518442 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.57058129518442 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.57058129518442 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.57058129518442 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.57058129518442 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.57058129518442 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.57058129518442 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.57058129518442 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.57058129518442 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.57058129518442 15.999 > 91 109 O 0.00000000000000 0.16666666666667 0.42941870481558 15.999 > 109 110 O 0.33333333333333 0.16666666666667 0.42941870481558 15.999 > 109 111 O 0.66666666666667 0.16666666666667 0.42941870481558 15.999 > 109 112 O 0.00000000000000 0.50000000000000 0.42941870481558 15.999 > 109 113 O 0.33333333333333 0.50000000000000 0.42941870481558 15.999 > 109 114 O 0.66666666666667 0.50000000000000 0.42941870481558 15.999 > 109 115 O 0.00000000000000 0.83333333333333 0.42941870481558 15.999 > 109 116 O 0.33333333333333 0.83333333333333 0.42941870481558 15.999 > 109 117 O 0.66666666666667 0.83333333333333 0.42941870481558 15.999 > 109 118 O 0.00000000000000 0.16666666666667 0.92941870481558 15.999 > 109 119 O 0.33333333333333 0.16666666666667 0.92941870481558 15.999 > 109 120 O 0.66666666666667 0.16666666666667 0.92941870481558 15.999 > 109 121 O 0.00000000000000 0.50000000000000 0.92941870481558 15.999 > 109 122 O 0.33333333333333 0.50000000000000 0.92941870481558 15.999 > 109 123 O 0.66666666666667 0.50000000000000 0.92941870481558 15.999 > 109 124 O 0.00000000000000 0.83333333333333 0.92941870481558 15.999 > 109 125 O 0.33333333333333 0.83333333333333 0.92941870481558 15.999 > 109 126 O 0.66666666666667 0.83333333333333 0.92941870481558 15.999 > 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 ---------------------------- 7.6300485 0.0000000 0.0000000 0.0000000 7.6300485 0.0000000 0.0000000 0.0000000 6.1975336-------------------------- Born effective charges -------------------------- 1 Bi 5.3567548 0.0000000 0.0000000 0.0000000 5.3567548 0.0000000 0.0000000 0.0000000 2.9289379 2 Bi 5.3567548 0.0000000 0.0000000 0.0000000 5.3567548 0.0000000 0.0000000 0.0000000 2.9289379 3 Er 3.7416256 0.0000000 0.0000000 0.0000000 3.7416256 0.0000000 0.0000000 0.0000000 5.8899948 4 O -2.1740292 0.0000000 0.0000000 0.0000000 -4.0009984 0.0000000 0.0000000 0.0000000 -2.4759477 5 O -2.1740292 0.0000000 0.0000000 0.0000000 -4.0009984 0.0000000 0.0000000 0.0000000 -2.4759477 6 O -4.0009984 0.0000000 0.0000000 0.0000000 -2.1740292 0.0000000 0.0000000 0.0000000 -2.4759477 7 O -4.0009984 0.0000000 0.0000000 0.0000000 -2.1740292 0.0000000 0.0000000 0.0000000 -2.4759477 8 I -2.1050801 0.0000000 0.0000000 0.0000000 -2.1050801 0.0000000 0.0000000 0.0000000 -1.8440798----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, 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[ 127, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 10:50:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:36]-------------------------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 3.877260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.877260440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.474208570000000Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.25903075860376 208.980 2 Bi 0.50000000000000 0.50000000000000 0.74096924139624 208.980 3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 O 0.50000000000000 0.00000000000000 0.85883740963116 15.999 5 O 0.50000000000000 0.00000000000000 0.14116259036884 15.999 6 O 0.00000000000000 0.50000000000000 0.14116259036884 15.999 7 O 0.00000000000000 0.50000000000000 0.85883740963116 15.999 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.631781320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.631781320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.948417140000000Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.12951537930188 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.12951537930188 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.12951537930188 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.12951537930188 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.12951537930188 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.12951537930188 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.12951537930188 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.12951537930188 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.12951537930188 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.62951537930188 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.62951537930188 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.62951537930188 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.62951537930188 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.62951537930188 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.62951537930188 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.62951537930188 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.62951537930188 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.62951537930188 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.37048462069812 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.37048462069812 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.37048462069812 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.37048462069812 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.37048462069812 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.37048462069812 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.37048462069812 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.37048462069812 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.37048462069812 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.87048462069812 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.87048462069812 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.87048462069812 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.87048462069812 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.87048462069812 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.87048462069812 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.87048462069812 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.87048462069812 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.87048462069812 208.980 > 19 37 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 37 38 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 37 39 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 37 40 Er 0.00000000000000 0.33333333333333 0.00000000000000 167.259 > 37 41 Er 0.33333333333333 0.33333333333333 0.00000000000000 167.259 > 37 42 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 37 43 Er 0.00000000000000 0.66666666666667 0.00000000000000 167.259 > 37 44 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 37 45 Er 0.66666666666667 0.66666666666667 0.00000000000000 167.259 > 37 46 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 37 47 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 37 48 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 37 49 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 37 50 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 37 51 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 37 52 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 37 53 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 37 54 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 37 55 O 0.16666666666667 0.00000000000000 0.42941870481558 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42941870481558 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42941870481558 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42941870481558 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42941870481558 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42941870481558 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42941870481558 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42941870481558 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42941870481558 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92941870481558 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92941870481558 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92941870481558 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92941870481558 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92941870481558 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92941870481558 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92941870481558 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92941870481558 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92941870481558 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.07058129518442 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.07058129518442 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.07058129518442 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.07058129518442 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.07058129518442 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.07058129518442 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.07058129518442 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.07058129518442 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.07058129518442 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.57058129518442 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.57058129518442 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.57058129518442 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.57058129518442 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.57058129518442 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.57058129518442 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.57058129518442 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.57058129518442 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.57058129518442 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.07058129518442 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.07058129518442 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.07058129518442 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.07058129518442 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.07058129518442 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.07058129518442 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.07058129518442 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.07058129518442 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.07058129518442 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.57058129518442 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.57058129518442 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.57058129518442 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.57058129518442 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.57058129518442 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.57058129518442 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.57058129518442 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.57058129518442 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.57058129518442 15.999 > 91 109 O 0.00000000000000 0.16666666666667 0.42941870481558 15.999 > 109 110 O 0.33333333333333 0.16666666666667 0.42941870481558 15.999 > 109 111 O 0.66666666666667 0.16666666666667 0.42941870481558 15.999 > 109 112 O 0.00000000000000 0.50000000000000 0.42941870481558 15.999 > 109 113 O 0.33333333333333 0.50000000000000 0.42941870481558 15.999 > 109 114 O 0.66666666666667 0.50000000000000 0.42941870481558 15.999 > 109 115 O 0.00000000000000 0.83333333333333 0.42941870481558 15.999 > 109 116 O 0.33333333333333 0.83333333333333 0.42941870481558 15.999 > 109 117 O 0.66666666666667 0.83333333333333 0.42941870481558 15.999 > 109 118 O 0.00000000000000 0.16666666666667 0.92941870481558 15.999 > 109 119 O 0.33333333333333 0.16666666666667 0.92941870481558 15.999 > 109 120 O 0.66666666666667 0.16666666666667 0.92941870481558 15.999 > 109 121 O 0.00000000000000 0.50000000000000 0.92941870481558 15.999 > 109 122 O 0.33333333333333 0.50000000000000 0.92941870481558 15.999 > 109 123 O 0.66666666666667 0.50000000000000 0.92941870481558 15.999 > 109 124 O 0.00000000000000 0.83333333333333 0.92941870481558 15.999 > 109 125 O 0.33333333333333 0.83333333333333 0.92941870481558 15.999 > 109 126 O 0.66666666666667 0.83333333333333 0.92941870481558 15.999 > 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 ---------------------------- 7.6300485 0.0000000 0.0000000 0.0000000 7.6300485 0.0000000 0.0000000 0.0000000 6.1975336-------------------------- Born effective charges -------------------------- 1 Bi 5.3567548 0.0000000 0.0000000 0.0000000 5.3567548 0.0000000 0.0000000 0.0000000 2.9289379 2 Bi 5.3567548 0.0000000 0.0000000 0.0000000 5.3567548 0.0000000 0.0000000 0.0000000 2.9289379 3 Er 3.7416256 0.0000000 0.0000000 0.0000000 3.7416256 0.0000000 0.0000000 0.0000000 5.8899948 4 O -2.1740292 0.0000000 0.0000000 0.0000000 -4.0009984 0.0000000 0.0000000 0.0000000 -2.4759477 5 O -2.1740292 0.0000000 0.0000000 0.0000000 -4.0009984 0.0000000 0.0000000 0.0000000 -2.4759477 6 O -4.0009984 0.0000000 0.0000000 0.0000000 -2.1740292 0.0000000 0.0000000 0.0000000 -2.4759477 7 O -4.0009984 0.0000000 0.0000000 0.0000000 -2.1740292 0.0000000 0.0000000 0.0000000 -2.4759477 8 I -2.1050801 0.0000000 0.0000000 0.0000000 -2.1050801 0.0000000 0.0000000 0.0000000 -1.8440798----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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: 0.80, Number of G-points: 291, 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: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 1.784 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 8.612 ( 0.000 0.000 0.000) 0.000 8.612 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 0.000 0.000) 0.000 11.833 ( 0.000 0.000 0.000) 0.000 13.060 ( 0.000 0.000 0.000) 0.000 13.692 ( 0.000 0.000 0.000) 0.000 13.692 ( 0.000 0.000 0.000) 0.000 13.832 ( 0.000 0.000 0.000) 0.000 13.832 ( 0.000 0.000 0.000) 0.000 16.042 ( 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: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.321 ( 17.377 0.000 0.000) 17.377 0.585 ( 28.054 0.000 0.000) 28.054 0.851 ( 41.653 0.000 0.000) 41.653 1.825 ( 3.893 0.000 0.000) 3.893 1.827 ( 3.057 0.000 0.000) 3.057 1.887 ( 0.534 0.000 0.000) 0.534 2.193 ( 7.947 0.000 0.000) 7.947 2.252 ( 6.067 0.000 0.000) 6.067 3.102 ( -0.842 0.000 0.000) 0.842 3.191 ( 3.827 0.000 0.000) 3.827 3.735 ( 4.687 0.000 0.000) 4.687 5.403 ( -13.243 0.000 0.000) 13.243 8.239 ( 12.652 0.000 0.000) 12.652 8.738 ( 12.588 0.000 0.000) 12.588 8.748 ( 10.715 0.000 0.000) 10.715 9.157 ( -0.806 0.000 0.000) 0.806 11.414 ( 6.446 0.000 0.000) 6.446 11.819 ( -1.457 0.000 0.000) 1.457 13.037 ( -2.167 0.000 0.000) 2.167 13.649 ( -4.358 0.000 0.000) 4.358 13.767 ( 7.227 0.000 0.000) 7.227 13.807 ( -2.474 0.000 0.000) 2.474 15.698 ( -5.705 0.000 0.000) 5.705 16.017 ( -2.844 0.000 0.000) 2.844======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.693 ( 19.915 0.000 0.000) 19.915 1.090 ( 22.420 0.000 0.000) 22.420 1.628 ( 35.955 0.000 0.000) 35.955 1.866 ( 0.757 0.000 0.000) 0.757 1.905 ( 1.448 0.000 0.000) 1.448 1.923 ( 5.578 0.000 0.000) 5.578 2.400 ( 7.844 0.000 0.000) 7.844 2.432 ( 15.017 0.000 0.000) 15.017 3.077 ( -1.613 0.000 0.000) 1.613 3.278 ( 5.049 0.000 0.000) 5.049 3.896 ( 11.491 0.000 0.000) 11.491 5.097 ( -15.921 0.000 0.000) 15.921 8.596 ( 22.660 0.000 0.000) 22.660 8.791 ( -8.367 0.000 0.000) 8.367 9.096 ( 22.937 0.000 0.000) 22.937 9.327 ( 18.595 0.000 0.000) 18.595 11.589 ( 10.772 0.000 0.000) 10.772 11.774 ( -3.108 0.000 0.000) 3.108 12.987 ( -2.458 0.000 0.000) 2.458 13.520 ( -8.674 0.000 0.000) 8.674 13.734 ( -4.851 0.000 0.000) 4.851 13.959 ( 11.437 0.000 0.000) 11.437 15.552 ( -8.585 0.000 0.000) 8.585 15.919 ( -7.167 0.000 0.000) 7.167======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 20.657 0.000 0.000) 20.657 1.459 ( 14.483 0.000 0.000) 14.483 1.869 ( -0.134 0.000 0.000) 0.134 1.952 ( 3.607 0.000 0.000) 3.607 2.032 ( 5.123 0.000 0.000) 5.123 2.248 ( 25.865 0.000 0.000) 25.865 2.524 ( 3.888 0.000 0.000) 3.888 2.732 ( 13.891 0.000 0.000) 13.891 3.039 ( -2.219 0.000 0.000) 2.219 3.428 ( 11.207 0.000 0.000) 11.207 4.167 ( 14.972 0.000 0.000) 14.972 4.824 ( -10.697 0.000 0.000) 10.697 8.534 ( -15.682 0.000 0.000) 15.682 9.107 ( 27.937 0.000 0.000) 27.937 9.624 ( 29.579 0.000 0.000) 29.579 9.746 ( 21.441 0.000 0.000) 21.441 11.695 ( -4.710 0.000 0.000) 4.710 11.814 ( 11.127 0.000 0.000) 11.127 12.962 ( 0.509 0.000 0.000) 0.509 13.305 ( -12.916 0.000 0.000) 12.916 13.616 ( -6.925 0.000 0.000) 6.925 14.194 ( 11.674 0.000 0.000) 11.674 15.366 ( -10.154 0.000 0.000) 10.154 15.739 ( -10.512 0.000 0.000) 10.512======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( 19.950 0.000 0.000) 19.950 1.660 ( 6.175 0.000 0.000) 6.175 1.869 ( 0.301 0.000 0.000) 0.301 2.055 ( 6.483 0.000 0.000) 6.483 2.120 ( 3.697 0.000 0.000) 3.697 2.548 ( -1.031 0.000 0.000) 1.031 2.645 ( 14.672 0.000 0.000) 14.672 2.939 ( 6.287 0.000 0.000) 6.287 2.991 ( -2.507 0.000 0.000) 2.507 3.728 ( 17.880 0.000 0.000) 17.880 4.458 ( 13.685 0.000 0.000) 13.685 4.694 ( -2.262 0.000 0.000) 2.262 8.214 ( -15.791 0.000 0.000) 15.791 9.666 ( 27.425 0.000 0.000) 27.425 10.134 ( 16.998 0.000 0.000) 16.998 10.243 ( 32.159 0.000 0.000) 32.159 11.595 ( -5.131 0.000 0.000) 5.131 12.003 ( 7.387 0.000 0.000) 7.387 13.008 ( -16.998 0.000 0.000) 16.998 13.025 ( 5.952 0.000 0.000) 5.952 13.465 ( -8.170 0.000 0.000) 8.170 14.404 ( 9.159 0.000 0.000) 9.159 15.152 ( -11.268 0.000 0.000) 11.268 15.521 ( -10.915 0.000 0.000) 10.915======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( 2.004 0.000 0.000) 2.004 1.874 ( 11.600 0.000 0.000) 11.600 1.884 ( 6.353 0.000 0.000) 6.353 2.178 ( 2.129 0.000 0.000) 2.129 2.183 ( 5.723 0.000 0.000) 5.723 2.509 ( -2.293 0.000 0.000) 2.293 2.858 ( 7.351 0.000 0.000) 7.351 2.943 ( -2.194 0.000 0.000) 2.194 2.979 ( -1.691 0.000 0.000) 1.691 4.073 ( 15.344 0.000 0.000) 15.344 4.689 ( 9.207 0.000 0.000) 9.207 4.711 ( 2.926 0.000 0.000) 2.926 7.937 ( -11.518 0.000 0.000) 11.518 10.154 ( 20.741 0.000 0.000) 20.741 10.405 ( 10.170 0.000 0.000) 10.170 10.874 ( 30.827 0.000 0.000) 30.827 11.504 ( -3.763 0.000 0.000) 3.763 12.105 ( 3.249 0.000 0.000) 3.249 12.635 ( -20.377 0.000 0.000) 20.377 13.179 ( 8.612 0.000 0.000) 8.612 13.305 ( -7.413 0.000 0.000) 7.413 14.551 ( 5.583 0.000 0.000) 5.583 14.932 ( -10.333 0.000 0.000) 10.333 15.328 ( -8.143 0.000 0.000) 8.143======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.757 ( 0.482 0.000 0.000) 0.482 1.894 ( 0.409 0.000 0.000) 0.409 2.146 ( 8.250 0.000 0.000) 8.250 2.206 ( 0.686 0.000 0.000) 0.686 2.264 ( 2.196 0.000 0.000) 2.196 2.473 ( -1.021 0.000 0.000) 1.021 2.911 ( -0.932 0.000 0.000) 0.932 2.915 ( -3.080 0.000 0.000) 3.080 2.952 ( 2.288 0.000 0.000) 2.288 4.291 ( 5.915 0.000 0.000) 5.915 4.767 ( 1.856 0.000 0.000) 1.856 4.813 ( 3.170 0.000 0.000) 3.170 7.777 ( -4.218 0.000 0.000) 4.218 10.448 ( 7.947 0.000 0.000) 7.947 10.537 ( 3.238 0.000 0.000) 3.238 11.419 ( 21.078 0.000 0.000) 21.078 11.453 ( -1.309 0.000 0.000) 1.309 12.144 ( 0.866 0.000 0.000) 0.866 12.234 ( -17.366 0.000 0.000) 17.366 13.194 ( -3.204 0.000 0.000) 3.204 13.319 ( 4.295 0.000 0.000) 4.295 14.624 ( 1.853 0.000 0.000) 1.853 14.774 ( -4.597 0.000 0.000) 4.597 15.214 ( -3.042 0.000 0.000) 3.042======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( 12.543 12.543 0.000) 17.739 0.541 ( 13.358 13.358 0.000) 18.891 1.296 ( 28.207 28.207 0.000) 39.891 1.821 ( 1.481 1.481 0.000) 2.094 1.931 ( 6.905 6.905 0.000) 9.765 1.943 ( 3.152 3.152 0.000) 4.457 2.240 ( 5.505 5.505 0.000) 7.785 2.319 ( 6.734 6.734 0.000) 9.523 3.088 ( -2.370 -2.370 0.000) 3.351 3.260 ( 7.297 7.297 0.000) 10.319 3.759 ( 2.971 2.971 0.000) 4.201 5.300 ( -9.842 -9.842 0.000) 13.918 8.128 ( 0.676 0.676 0.000) 0.956 8.514 ( -4.998 -4.998 0.000) 7.068 9.108 ( -3.778 -3.778 0.000) 5.343 9.168 ( 22.867 22.867 0.000) 32.339 11.570 ( 10.685 10.685 0.000) 15.112 11.819 ( -0.029 -0.029 0.000) 0.041 12.976 ( -4.655 -4.655 0.000) 6.584 13.537 ( -7.769 -7.769 0.000) 10.988 13.707 ( -5.972 -5.972 0.000) 8.446 13.907 ( 10.317 10.317 0.000) 14.591 15.729 ( -3.156 -3.156 0.000) 4.464 16.043 ( 1.811 1.811 0.000) 2.561======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( 18.025 7.772 0.000) 19.629 0.977 ( 24.878 -4.396 0.000) 25.263 1.796 ( 18.173 13.216 0.000) 22.470 1.857 ( 1.645 0.623 0.000) 1.759 2.028 ( 9.064 7.754 0.000) 11.928 2.053 ( 5.130 10.604 0.000) 11.780 2.436 ( 13.593 0.636 0.000) 13.608 2.485 ( 8.704 9.015 0.000) 12.531 3.046 ( -1.447 -1.349 0.000) 1.979 3.407 ( 6.724 11.033 0.000) 12.921 3.887 ( 10.491 -0.458 0.000) 10.501 5.054 ( -13.636 -4.352 0.000) 14.314 8.340 ( 18.638 -17.704 0.000) 25.706 8.525 ( 3.854 -19.342 0.000) 19.722 8.989 ( -5.622 -4.521 0.000) 7.214 9.651 ( 24.399 19.193 0.000) 31.043 11.789 ( 11.444 16.248 0.000) 19.873 11.813 ( -0.653 3.947 0.000) 4.001 12.879 ( -4.838 -10.194 0.000) 11.284 13.360 ( -10.280 -12.596 0.000) 16.258 13.594 ( -5.800 -10.173 0.000) 11.711 14.140 ( 12.771 14.502 0.000) 19.324 15.590 ( -9.335 -1.007 0.000) 9.389 16.033 ( -3.219 10.658 0.000) 11.134======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 19.802 5.315 0.000) 20.503 1.425 ( 19.228 -2.788 0.000) 19.429 1.876 ( 0.378 1.005 0.000) 1.074 1.953 ( 3.560 4.398 0.000) 5.659 2.149 ( 4.808 10.767 0.000) 11.792 2.354 ( 17.533 4.116 0.000) 18.010 2.621 ( 4.589 9.644 0.000) 10.680 2.721 ( 13.692 -0.979 0.000) 13.727 3.031 ( -0.521 1.295 0.000) 1.396 3.561 ( 10.283 11.921 0.000) 15.744 4.153 ( 15.171 -1.145 0.000) 15.214 4.807 ( -10.208 -1.688 0.000) 10.346 8.484 ( -10.247 -6.759 0.000) 12.275 8.800 ( 26.463 -25.739 0.000) 36.916 9.047 ( 13.326 -30.343 0.000) 33.140 10.117 ( 22.227 12.118 0.000) 25.315 11.790 ( -1.694 9.472 0.000) 9.622 12.007 ( 9.716 16.196 0.000) 18.887 12.802 ( -2.534 -15.648 0.000) 15.852 13.123 ( -13.613 -15.499 0.000) 20.629 13.472 ( -6.234 -10.679 0.000) 12.365 14.395 ( 12.462 17.078 0.000) 21.141 15.386 ( -10.943 -0.810 0.000) 10.973 15.925 ( -7.256 16.834 0.000) 18.331======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.544 ( 19.659 4.254 0.000) 20.114 1.711 ( 9.280 4.050 0.000) 10.125 1.881 ( 0.305 1.171 0.000) 1.210 2.039 ( 5.704 0.942 0.000) 5.781 2.241 ( 4.266 11.284 0.000) 12.064 2.579 ( 3.351 0.872 0.000) 3.462 2.727 ( 8.411 6.998 0.000) 10.941 2.931 ( 6.617 -0.729 0.000) 6.657 3.007 ( -1.939 3.191 0.000) 3.734 3.832 ( 16.088 9.776 0.000) 18.825 4.450 ( 14.005 -0.592 0.000) 14.018 4.677 ( -2.656 -1.710 0.000) 3.159 8.213 ( -14.872 -0.321 0.000) 14.875 9.346 ( 27.491 -28.524 0.000) 39.616 9.407 ( 20.366 -44.344 0.000) 48.797 10.521 ( 18.314 0.915 0.000) 18.336 11.754 ( -1.559 15.458 0.000) 15.536 12.149 ( 4.449 10.648 0.000) 11.540 12.773 ( -1.468 -22.093 0.000) 22.142 12.821 ( -16.742 -16.375 0.000) 23.419 13.373 ( -2.750 -6.718 0.000) 7.260 14.618 ( 9.770 18.739 0.000) 21.133 15.163 ( -11.257 -0.132 0.000) 11.258 15.765 ( -8.336 21.228 0.000) 22.805======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.818 ( 2.647 7.876 0.000) 8.309 1.889 ( 1.561 1.078 0.000) 1.897 1.918 ( 16.376 4.006 0.000) 16.858 2.162 ( 5.720 -0.549 0.000) 5.747 2.313 ( 2.842 12.613 0.000) 12.929 2.587 ( -0.628 5.696 0.000) 5.730 2.880 ( 5.289 1.054 0.000) 5.393 2.967 ( -1.277 4.019 0.000) 4.217 2.976 ( -1.587 -0.186 0.000) 1.598 4.143 ( 13.990 6.896 0.000) 15.597 4.686 ( 2.611 -2.518 0.000) 3.627 4.687 ( 9.453 -0.070 0.000) 9.453 7.944 ( -11.431 0.488 0.000) 11.441 9.789 ( 16.862 -45.252 0.000) 48.292 9.849 ( 22.063 -27.830 0.000) 35.514 10.835 ( 13.083 -16.053 0.000) 20.709 11.747 ( 1.405 20.660 0.000) 20.708 12.204 ( 1.902 4.630 0.000) 5.005 12.470 ( -18.162 -13.896 0.000) 22.868 12.691 ( -6.987 -31.944 0.000) 32.700 13.392 ( 4.161 -0.547 0.000) 4.197 14.775 ( 5.991 19.822 0.000) 20.708 14.953 ( -9.448 1.795 0.000) 9.617 15.613 ( -6.482 24.210 0.000) 25.063======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.846 ( 0.579 8.581 0.000) 8.600 1.902 ( 0.356 0.796 0.000) 0.872 2.192 ( 8.833 4.715 0.000) 10.012 2.241 ( 2.009 -0.538 0.000) 2.080 2.348 ( 0.622 13.437 0.000) 13.451 2.578 ( -0.181 8.128 0.000) 8.130 2.905 ( -0.635 -0.514 0.000) 0.817 2.911 ( -3.243 -0.340 0.000) 3.261 2.989 ( 1.671 3.951 0.000) 4.290 4.344 ( 5.446 5.212 0.000) 7.538 4.739 ( 1.788 -2.883 0.000) 3.393 4.814 ( 3.276 0.257 0.000) 3.286 7.784 ( -4.250 0.378 0.000) 4.267 10.030 ( 6.556 -39.816 0.000) 40.353 10.169 ( 8.932 -25.512 0.000) 27.030 11.023 ( 5.199 -33.576 0.000) 33.976 11.832 ( 7.174 21.941 0.000) 23.084 12.131 ( -14.478 -7.795 0.000) 16.443 12.242 ( 1.767 6.033 0.000) 6.287 12.546 ( -5.557 -42.857 0.000) 43.216 13.478 ( 3.004 0.761 0.000) 3.099 14.813 ( -3.955 3.959 0.000) 5.596 14.855 ( 1.994 20.365 0.000) 20.462 15.522 ( -2.448 25.798 0.000) 25.914======================= Grid point 28 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 14.150 14.150 0.000) 20.011 1.068 ( 13.429 13.429 0.000) 18.992 1.884 ( 1.579 1.579 0.000) 2.233 2.075 ( 11.345 11.345 0.000) 16.045 2.130 ( 6.067 6.067 0.000) 8.580 2.281 ( 10.205 10.205 0.000) 14.432 2.487 ( 6.269 6.269 0.000) 8.866 2.681 ( 7.343 7.343 0.000) 10.385 3.072 ( 4.488 4.488 0.000) 6.346 3.653 ( 11.898 11.898 0.000) 16.826 3.918 ( 5.486 5.486 0.000) 7.758 4.927 ( -8.181 -8.181 0.000) 11.570 8.140 ( -0.492 -0.492 0.000) 0.696 8.221 ( -9.470 -9.470 0.000) 13.392 8.866 ( -8.746 -8.746 0.000) 12.369 9.973 ( 13.272 13.272 0.000) 18.770 11.920 ( 6.311 6.311 0.000) 8.925 12.119 ( 15.606 15.606 0.000) 22.070 12.629 ( -13.684 -13.684 0.000) 19.352 13.082 ( -15.128 -15.128 0.000) 21.394 13.413 ( -7.929 -7.929 0.000) 11.213 14.456 ( 16.585 16.585 0.000) 23.455 15.492 ( -7.542 -7.542 0.000) 10.665 16.217 ( 5.983 5.983 0.000) 8.461======================= Grid point 29 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( 17.622 10.918 0.000) 20.730 1.424 ( 19.996 4.368 0.000) 20.468 1.907 ( 0.622 1.790 0.000) 1.895 2.134 ( 1.016 12.314 0.000) 12.356 2.385 ( 13.083 0.393 0.000) 13.089 2.415 ( 5.036 15.065 0.000) 15.884 2.703 ( 12.937 -0.509 0.000) 12.947 2.753 ( 1.543 2.035 0.000) 2.554 3.168 ( 3.024 11.251 0.000) 11.650 3.849 ( 9.827 16.182 0.000) 18.932 4.144 ( 15.371 1.168 0.000) 15.415 4.754 ( -8.387 -3.754 0.000) 9.189 8.164 ( 2.833 -22.897 0.000) 23.072 8.304 ( 15.660 -20.435 0.000) 25.745 8.642 ( -12.799 -11.873 0.000) 17.458 10.193 ( 9.143 -2.455 0.000) 9.467 12.039 ( 5.038 14.188 0.000) 15.056 12.275 ( -8.205 -3.253 0.000) 8.826 12.469 ( 5.389 -3.600 0.000) 6.481 12.765 ( -16.613 -20.030 0.000) 26.024 13.277 ( -5.494 -8.969 0.000) 10.519 14.775 ( 15.052 19.852 0.000) 24.913 15.323 ( -9.039 -4.720 0.000) 10.198 16.261 ( -1.012 14.488 0.000) 14.523======================= Grid point 30 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( 18.774 9.068 0.000) 20.849 1.789 ( 15.605 4.459 0.000) 16.229 1.913 ( 0.181 1.849 0.000) 1.858 2.158 ( 1.613 10.424 0.000) 10.548 2.520 ( 5.561 15.594 0.000) 16.556 2.590 ( 6.964 0.652 0.000) 6.995 2.797 ( 3.577 0.174 0.000) 3.581 2.920 ( 7.709 0.036 0.000) 7.709 3.171 ( -2.011 11.478 0.000) 11.653 4.081 ( 13.022 14.542 0.000) 19.521 4.452 ( 14.604 1.397 0.000) 14.671 4.628 ( -3.608 -3.142 0.000) 4.784 8.175 ( -8.629 -5.143 0.000) 10.046 8.520 ( 7.496 -42.133 0.000) 42.795 8.705 ( 23.452 -32.456 0.000) 40.042 10.329 ( 4.093 -16.570 0.000) 17.068 12.028 ( -13.315 -27.366 0.000) 30.433 12.088 ( -1.667 12.755 0.000) 12.864 12.456 ( -12.522 -16.829 0.000) 20.976 12.571 ( 0.642 7.108 0.000) 7.137 13.227 ( 1.211 -8.184 0.000) 8.273 15.039 ( 11.401 21.964 0.000) 24.747 15.149 ( -8.180 -0.770 0.000) 8.217 16.202 ( -4.295 20.223 0.000) 20.674======================= Grid point 31 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.917 ( 0.463 1.660 0.000) 1.724 2.008 ( 6.226 10.088 0.000) 11.855 2.042 ( 17.284 8.333 0.000) 19.188 2.211 ( 3.784 6.231 0.000) 7.290 2.625 ( 4.639 17.225 0.000) 17.839 2.679 ( 3.071 3.531 0.000) 4.680 2.873 ( 2.854 -1.121 0.000) 3.066 2.984 ( -1.077 1.746 0.000) 2.051 3.125 ( -1.782 10.287 0.000) 10.440 4.331 ( 11.171 11.462 0.000) 16.005 4.614 ( 1.607 -4.624 0.000) 4.895 4.699 ( 9.874 1.697 0.000) 10.018 7.928 ( -12.275 -3.548 0.000) 12.778 8.831 ( 19.606 -48.521 0.000) 52.332 9.182 ( 23.100 -36.555 0.000) 43.242 10.333 ( -4.097 -30.668 0.000) 30.941 11.771 ( -12.317 -39.595 0.000) 41.467 11.934 ( -11.116 -13.279 0.000) 17.317 12.340 ( -0.729 10.645 0.000) 10.670 12.498 ( -6.182 4.499 0.000) 7.645 13.304 ( 5.077 -7.713 0.000) 9.234 15.010 ( -5.575 4.259 0.000) 7.015 15.221 ( 6.882 23.122 0.000) 24.124 16.114 ( -4.121 23.653 0.000) 24.009======================= Grid point 32 (18/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( 0.236 1.430 0.000) 1.450 2.070 ( 1.063 13.125 0.000) 13.168 2.277 ( 2.013 4.337 0.000) 4.782 2.326 ( 9.388 8.511 0.000) 12.671 2.691 ( 1.692 19.184 0.000) 19.258 2.728 ( 1.662 6.222 0.000) 6.441 2.891 ( -0.401 -0.867 0.000) 0.955 2.915 ( -3.962 1.737 0.000) 4.326 3.113 ( 0.114 8.155 0.000) 8.156 4.492 ( 4.403 9.400 0.000) 10.380 4.655 ( 1.557 -5.465 0.000) 5.683 4.833 ( 3.452 1.879 0.000) 3.930 7.751 ( -4.825 -5.829 0.000) 7.567 9.187 ( 12.746 -41.678 0.000) 43.584 9.544 ( 10.933 -35.433 0.000) 37.082 10.196 ( -7.002 -46.404 0.000) 46.929 11.570 ( -6.432 -48.437 0.000) 48.862 11.765 ( -4.655 -20.123 0.000) 20.654 12.345 ( 0.417 19.663 0.000) 19.667 12.394 ( -3.161 3.355 0.000) 4.610 13.383 ( 2.245 -9.365 0.000) 9.630 14.934 ( -1.938 8.209 0.000) 8.434 15.312 ( 2.274 23.611 0.000) 23.720 16.054 ( -1.642 25.273 0.000) 25.326======================= Grid point 42 (19/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.573 ( 15.089 15.089 0.000) 21.340 1.614 ( 13.968 13.968 0.000) 19.753 1.936 ( 1.023 1.023 0.000) 1.446 2.387 ( 6.098 6.098 0.000) 8.624 2.395 ( 6.888 6.888 0.000) 9.741 2.714 ( 11.455 11.455 0.000) 16.200 2.720 ( 5.516 5.516 0.000) 7.800 2.762 ( 0.203 0.203 0.000) 0.287 3.345 ( 4.787 4.787 0.000) 6.770 4.157 ( 12.917 12.917 0.000) 18.268 4.251 ( 11.144 11.144 0.000) 15.760 4.660 ( -5.500 -5.500 0.000) 7.779 7.790 ( -12.075 -12.075 0.000) 17.077 8.065 ( -3.265 -3.265 0.000) 4.617 8.399 ( -14.493 -14.493 0.000) 20.497 10.101 ( -5.517 -5.517 0.000) 7.802 11.877 ( -23.627 -23.627 0.000) 33.413 12.304 ( 11.322 11.322 0.000) 16.012 12.338 ( -22.371 -22.371 0.000) 31.637 12.666 ( 9.831 9.831 0.000) 13.903 13.111 ( -7.469 -7.469 0.000) 10.563 15.149 ( 17.303 17.303 0.000) 24.469 15.224 ( -4.686 -4.686 0.000) 6.627 16.464 ( 6.061 6.061 0.000) 8.571======================= Grid point 43 (20/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.897 ( 17.023 12.863 0.000) 21.336 1.924 ( 15.895 9.498 0.000) 18.517 1.948 ( 0.474 1.635 0.000) 1.702 2.397 ( 0.302 12.571 0.000) 12.574 2.611 ( 8.889 1.379 0.000) 8.995 2.786 ( 2.482 -0.449 0.000) 2.522 2.798 ( 5.168 10.257 0.000) 11.486 2.971 ( 10.675 7.025 0.000) 12.779 3.364 ( -1.766 6.749 0.000) 6.976 4.378 ( 10.759 14.704 0.000) 18.220 4.528 ( 14.076 6.562 0.000) 15.531 4.555 ( -4.351 -4.171 0.000) 6.028 7.708 ( 2.302 -32.407 0.000) 32.489 8.079 ( -15.392 -10.749 0.000) 18.774 8.160 ( 12.025 -20.756 0.000) 23.987 9.979 ( -7.672 -16.839 0.000) 18.505 11.419 ( -22.385 -30.986 0.000) 38.226 11.871 ( -23.218 -25.589 0.000) 34.552 12.500 ( 7.880 12.047 0.000) 14.395 12.720 ( -5.473 5.340 0.000) 7.646 13.039 ( 1.288 -11.041 0.000) 11.116 15.152 ( -2.444 1.386 0.000) 2.810 15.447 ( 12.608 18.542 0.000) 22.423 16.522 ( 0.407 11.786 0.000) 11.793======================= Grid point 44 (21/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.952 ( 0.268 1.759 0.000) 1.779 2.197 ( 10.741 9.423 0.000) 14.288 2.240 ( 16.623 11.391 0.000) 20.152 2.402 ( 0.273 11.771 0.000) 11.774 2.742 ( 4.898 3.059 0.000) 5.775 2.850 ( 3.025 -1.048 0.000) 3.201 2.891 ( 3.205 7.403 0.000) 8.067 3.120 ( 4.250 13.561 0.000) 14.211 3.315 ( -2.491 7.913 0.000) 8.296 4.509 ( -0.196 -5.770 0.000) 5.773 4.577 ( 8.708 12.814 0.000) 15.493 4.768 ( 9.631 5.376 0.000) 11.030 7.617 ( -12.923 -34.076 0.000) 36.444 8.081 ( 17.449 -20.174 0.000) 26.673 8.490 ( 19.415 -31.331 0.000) 36.859 9.744 ( -17.171 -26.105 0.000) 31.246 10.996 ( -19.860 -36.707 0.000) 41.735 11.465 ( -16.321 -29.635 0.000) 33.832 12.541 ( -10.045 -0.839 0.000) 10.079 12.621 ( 4.401 13.217 0.000) 13.930 13.091 ( 2.553 -13.778 0.000) 14.012 15.127 ( -0.294 7.370 0.000) 7.376 15.646 ( 7.399 19.039 0.000) 20.426 16.505 ( -1.518 15.477 0.000) 15.552======================= Grid point 45 (22/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.957 ( 0.157 1.760 0.000) 1.767 2.335 ( 3.149 12.715 0.000) 13.099 2.410 ( 0.486 9.002 0.000) 9.015 2.519 ( 9.690 10.731 0.000) 14.459 2.822 ( 3.125 3.419 0.000) 4.632 2.876 ( -0.421 -0.361 0.000) 0.555 2.898 ( -1.992 3.460 0.000) 3.993 3.161 ( 0.701 20.795 0.000) 20.807 3.281 ( -0.798 8.037 0.000) 8.076 4.526 ( 1.048 -7.321 0.000) 7.395 4.702 ( 3.429 11.379 0.000) 11.885 4.899 ( 3.389 4.856 0.000) 5.922 7.410 ( -5.996 -31.206 0.000) 31.777 8.537 ( 23.628 -21.813 0.000) 32.157 8.830 ( 11.394 -35.172 0.000) 36.971 9.313 ( -22.813 -38.886 0.000) 45.084 10.675 ( -10.255 -40.108 0.000) 41.398 11.254 ( -5.064 -31.016 0.000) 31.427 12.386 ( -4.507 -4.039 0.000) 6.052 12.678 ( 1.419 13.621 0.000) 13.695 13.124 ( 0.783 -16.473 0.000) 16.491 15.128 ( 0.202 10.889 0.000) 10.891 15.742 ( 2.407 19.173 0.000) 19.323 16.479 ( -0.813 17.232 0.000) 17.251======================= Grid point 56 (23/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.971 ( 0.843 0.843 0.000) 1.192 2.154 ( 12.833 12.833 0.000) 18.149 2.181 ( 15.257 15.257 0.000) 21.577 2.612 ( 5.308 5.308 0.000) 7.506 2.650 ( 5.699 5.699 0.000) 8.060 2.795 ( 1.492 1.492 0.000) 2.111 2.929 ( 4.952 4.952 0.000) 7.003 3.189 ( 12.502 12.502 0.000) 17.681 3.434 ( 0.897 0.897 0.000) 1.269 4.468 ( -4.420 -4.420 0.000) 6.252 4.637 ( 10.930 10.930 0.000) 15.457 4.706 ( 10.681 10.681 0.000) 15.106 7.191 ( -20.091 -20.091 0.000) 28.412 7.851 ( -10.038 -10.038 0.000) 14.196 7.919 ( -3.497 -3.497 0.000) 4.946 9.683 ( -13.919 -13.919 0.000) 19.684 10.838 ( -27.197 -27.197 0.000) 38.463 11.317 ( -28.722 -28.722 0.000) 40.620 12.706 ( 8.340 8.340 0.000) 11.795 12.762 ( -5.308 -5.308 0.000) 7.507 12.793 ( -8.963 -8.963 0.000) 12.676 15.206 ( 3.824 3.824 0.000) 5.409 15.762 ( 13.072 13.072 0.000) 18.487 16.681 ( 4.767 4.767 0.000) 6.741======================= Grid point 57 (24/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( 0.530 1.418 0.000) 1.514 2.396 ( 10.657 10.444 0.000) 14.921 2.486 ( 14.975 13.220 0.000) 19.976 2.631 ( -0.220 10.502 0.000) 10.504 2.800 ( 5.938 2.367 0.000) 6.393 2.838 ( 2.510 0.120 0.000) 2.513 3.003 ( 1.897 5.488 0.000) 5.806 3.421 ( 10.133 14.802 0.000) 17.938 3.429 ( -0.804 3.831 0.000) 3.915 4.395 ( -2.474 -5.481 0.000) 6.013 4.819 ( 7.500 11.165 0.000) 13.450 4.904 ( 8.353 7.861 0.000) 11.470 6.854 ( -14.790 -36.990 0.000) 39.837 7.808 ( 8.053 -10.678 0.000) 13.374 7.993 ( 9.436 -17.997 0.000) 20.320 9.351 ( -21.603 -13.879 0.000) 25.677 10.352 ( -21.371 -27.645 0.000) 34.942 10.807 ( -20.523 -35.829 0.000) 41.290 12.478 ( -14.620 -4.892 0.000) 15.417 12.762 ( -1.224 -18.991 0.000) 19.031 12.833 ( 4.510 8.199 0.000) 9.358 15.287 ( 3.918 8.303 0.000) 9.181 15.965 ( 7.481 13.117 0.000) 15.100 16.733 ( 1.072 7.913 0.000) 7.986======================= Grid point 58 (25/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 0.217 1.683 0.000) 1.697 2.555 ( 5.201 9.817 0.000) 11.110 2.617 ( -1.363 10.522 0.000) 10.610 2.743 ( 9.443 11.624 0.000) 14.976 2.860 ( 0.987 0.762 0.000) 1.247 2.891 ( 1.893 1.590 0.000) 2.472 2.989 ( -2.859 6.101 0.000) 6.738 3.416 ( -0.358 5.559 0.000) 5.571 3.561 ( 3.540 18.532 0.000) 18.867 4.374 ( -0.054 -7.727 0.000) 7.727 4.926 ( 2.900 10.750 0.000) 11.134 5.019 ( 2.992 6.836 0.000) 7.462 6.629 ( -6.522 -42.641 0.000) 43.137 8.166 ( 25.699 -18.585 0.000) 31.715 8.193 ( 7.493 -28.106 0.000) 29.088 8.811 ( -30.622 -10.836 0.000) 32.482 10.027 ( -9.704 -24.459 0.000) 26.314 10.547 ( -5.955 -39.658 0.000) 40.103 12.255 ( -6.429 -8.384 0.000) 10.565 12.741 ( -0.630 -21.623 0.000) 21.632 12.890 ( 1.415 8.030 0.000) 8.154 15.345 ( 1.604 10.398 0.000) 10.521 16.063 ( 2.400 13.057 0.000) 13.276 16.741 ( 0.032 9.513 0.000) 9.513======================= Grid point 70 (26/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 0.958 0.958 0.000) 1.355 2.592 ( 8.758 8.758 0.000) 12.386 2.750 ( 12.858 12.858 0.000) 18.184 2.786 ( 3.040 3.040 0.000) 4.299 2.833 ( 3.437 3.437 0.000) 4.861 2.865 ( 1.835 1.835 0.000) 2.595 3.104 ( 3.737 3.737 0.000) 5.285 3.482 ( 1.845 1.845 0.000) 2.610 3.689 ( 12.097 12.097 0.000) 17.108 4.299 ( -4.073 -4.073 0.000) 5.761 5.007 ( 7.604 7.604 0.000) 10.754 5.055 ( 6.733 6.733 0.000) 9.522 6.218 ( -26.394 -26.394 0.000) 37.327 7.709 ( 2.655 2.655 0.000) 3.755 7.773 ( -5.089 -5.089 0.000) 7.196 9.112 ( -13.501 -13.501 0.000) 19.093 9.916 ( -16.080 -16.080 0.000) 22.741 10.114 ( -30.844 -30.844 0.000) 43.620 12.364 ( -12.332 -12.332 0.000) 17.440 12.384 ( -11.398 -11.398 0.000) 16.119 12.954 ( 4.229 4.229 0.000) 5.980 15.436 ( 6.274 6.274 0.000) 8.873 16.168 ( 7.386 7.386 0.000) 10.445 16.838 ( 3.104 3.104 0.000) 4.390======================= Grid point 71 (27/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( 0.353 1.208 0.000) 1.258 2.726 ( 4.420 7.079 0.000) 8.346 2.789 ( -1.007 6.205 0.000) 6.286 2.881 ( 0.451 1.591 0.000) 1.654 2.915 ( 2.212 0.735 0.000) 2.331 2.968 ( 8.002 10.594 0.000) 13.276 3.125 ( -1.480 6.735 0.000) 6.895 3.507 ( 0.668 3.695 0.000) 3.755 3.879 ( 5.907 13.253 0.000) 14.510 4.237 ( -1.981 -5.611 0.000) 5.950 5.114 ( 2.905 7.888 0.000) 8.406 5.150 ( 2.496 5.875 0.000) 6.383 5.845 ( -10.164 -34.277 0.000) 35.752 7.737 ( -0.041 -17.625 0.000) 17.625 7.915 ( 14.630 -3.500 0.000) 15.043 8.736 ( -20.694 -0.235 0.000) 20.696 9.711 ( -4.853 -7.972 0.000) 9.333 9.717 ( -8.624 -42.593 0.000) 43.457 12.085 ( -8.380 -7.940 0.000) 11.544 12.302 ( -2.046 -21.301 0.000) 21.399 13.007 ( 1.285 3.994 0.000) 4.196 15.523 ( 2.302 7.237 0.000) 7.595 16.263 ( 2.349 7.300 0.000) 7.669 16.873 ( 0.724 4.199 0.000) 4.261======================= Grid point 84 (28/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( 0.438 0.438 0.000) 0.619 2.825 ( 2.931 2.931 0.000) 4.146 2.850 ( 0.531 0.531 0.000) 0.751 2.922 ( 1.108 1.108 0.000) 1.566 2.924 ( 0.877 0.877 0.000) 1.240 3.134 ( 5.216 5.216 0.000) 7.376 3.218 ( 2.101 2.101 0.000) 2.971 3.560 ( 1.419 1.419 0.000) 2.007 4.073 ( 6.042 6.042 0.000) 8.544 4.161 ( -2.360 -2.360 0.000) 3.337 5.225 ( 3.058 3.058 0.000) 4.325 5.234 ( 2.259 2.259 0.000) 3.195 5.348 ( -13.833 -13.833 0.000) 19.563 7.501 ( -6.021 -6.021 0.000) 8.516 8.045 ( 13.530 13.530 0.000) 19.134 8.711 ( -5.642 -5.642 0.000) 7.979 8.978 ( -24.398 -24.398 0.000) 34.504 9.652 ( -0.006 -0.006 0.000) 0.009 11.964 ( -6.030 -6.030 0.000) 8.528 11.976 ( -7.047 -7.047 0.000) 9.966 13.057 ( 1.181 1.181 0.000) 1.671 15.622 ( 2.570 2.570 0.000) 3.634 16.358 ( 2.315 2.315 0.000) 3.274 16.922 ( 1.109 1.109 0.000) 1.569======================= Grid point 169 (29/84) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.386 ( 0.000 -0.000 17.498) 17.498 0.386 ( -0.000 -0.000 17.498) 17.498 0.632 ( 0.000 0.000 28.125) 28.125 1.608 ( 0.000 0.000 -11.190) 11.190 1.608 ( 0.000 0.000 -11.190) 11.190 1.990 ( 0.000 0.000 5.024) 5.024 1.990 ( -0.000 -0.000 5.024) 5.024 2.646 ( 0.000 0.000 -12.525) 12.525 3.115 ( 0.000 -0.000 0.377) 0.377 3.115 ( -0.000 0.000 0.377) 0.377 3.749 ( 0.000 0.000 4.144) 4.144 5.644 ( 0.000 0.000 -0.003) 0.003 8.127 ( -0.000 -0.000 1.299) 1.299 8.127 ( 0.000 -0.000 1.299) 1.299 8.592 ( -0.000 0.000 -1.654) 1.654 8.592 ( 0.000 0.000 -1.654) 1.654 9.192 ( 0.000 -0.000 0.807) 0.807 13.055 ( 0.000 -0.000 -0.417) 0.417 13.684 ( 0.000 0.000 -0.653) 0.653 13.684 ( 0.000 -0.000 -0.653) 0.653 13.842 ( 0.000 0.000 0.836) 0.836 13.842 ( 0.000 0.000 0.836) 0.836 15.142 ( -0.000 0.000 2.754) 2.754 16.039 ( -0.000 -0.000 -0.318) 0.318======================= Grid point 170 (30/84) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.508 ( 7.291 0.000 14.492) 16.223 0.698 ( 23.233 0.000 9.538) 25.115 1.003 ( 32.047 0.000 11.019) 33.888 1.648 ( 3.736 0.000 -10.696) 11.330 1.753 ( 9.827 0.000 -8.867) 13.236 2.000 ( 1.082 0.000 4.873) 4.992 2.031 ( 4.565 0.000 0.892) 4.651 2.449 ( -2.049 0.000 1.461) 2.517 3.106 ( -0.881 0.000 0.345) 0.946 3.192 ( 4.967 0.000 -0.041) 4.967 3.731 ( 2.371 0.000 0.596) 2.445 5.452 ( -14.354 0.000 2.980) 14.660 8.254 ( 12.592 0.000 1.245) 12.653 8.720 ( 12.688 0.000 -1.567) 12.784 8.754 ( 13.438 0.000 0.377) 13.444 9.166 ( -1.320 0.000 0.756) 1.521 9.804 ( 84.739 0.000 -52.380) 99.621 13.003 ( -8.481 0.000 4.011) 9.382 13.181 ( -35.449 0.000 33.958) 49.090 13.642 ( -4.171 0.000 -0.513) 4.203 13.816 ( -2.664 0.000 0.694) 2.753 13.826 ( 8.301 0.000 7.037) 10.883 15.260 ( 5.527 0.000 -26.133) 26.711 15.988 ( -4.678 0.000 -0.807) 4.747======================= Grid point 171 (31/84) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.734 ( 15.395 0.000 3.697) 15.833 1.149 ( 20.784 0.000 5.390) 21.472 1.649 ( 28.714 0.000 -0.448) 28.718 1.742 ( 5.495 0.000 -9.086) 10.618 1.883 ( 5.621 0.000 3.070) 6.405 2.033 ( 2.236 0.000 4.188) 4.747 2.225 ( 13.488 0.000 -6.992) 15.193 2.567 ( 10.799 0.000 3.850) 11.465 3.080 ( -1.676 0.000 0.259) 1.696 3.286 ( 4.639 0.000 0.663) 4.686 3.865 ( 10.978 0.000 -2.345) 11.226 5.137 ( -16.129 0.000 2.998) 16.406 8.609 ( 22.551 0.000 1.093) 22.577 8.850 ( -7.316 0.000 4.735) 8.715 9.080 ( 23.122 0.000 -1.321) 23.159 9.328 ( 19.381 0.000 0.067) 19.381 10.946 ( 38.458 0.000 -27.105) 47.050 12.461 ( -27.314 0.000 30.622) 41.034 12.971 ( -3.618 0.000 -1.268) 3.834 13.518 ( -8.394 0.000 -0.145) 8.395 13.738 ( -5.146 0.000 0.312) 5.155 14.034 ( 11.717 0.000 7.606) 13.969 15.319 ( 0.628 0.000 -21.158) 21.167 15.858 ( -8.425 0.000 -2.902) 8.911======================= Grid point 172 (32/84) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.087 ( 19.482 0.000 -0.965) 19.506 1.490 ( 13.057 0.000 2.864) 13.367 1.859 ( 1.491 0.000 -0.945) 1.766 1.864 ( 7.010 0.000 -5.929) 9.181 2.086 ( 2.966 0.000 2.800) 4.079 2.252 ( 21.817 0.000 0.206) 21.818 2.459 ( 8.660 0.000 -3.402) 9.304 2.813 ( 12.959 0.000 4.997) 13.889 3.041 ( -2.284 0.000 0.151) 2.289 3.417 ( 9.843 0.000 -0.820) 9.877 4.136 ( 15.219 0.000 -2.573) 15.435 4.856 ( -11.265 0.000 2.541) 11.548 8.595 ( -16.494 0.000 4.920) 17.212 9.117 ( 27.802 0.000 0.874) 27.815 9.612 ( 29.822 0.000 -0.953) 29.837 9.758 ( 21.559 0.000 0.939) 21.579 11.514 ( 19.887 0.000 -8.266) 21.536 12.037 ( -15.002 0.000 11.843) 19.113 12.928 ( -0.128 0.000 -2.816) 2.819 13.309 ( -12.629 0.000 0.325) 12.633 13.614 ( -7.249 0.000 -0.199) 7.252 14.267 ( 11.393 0.000 6.671) 13.202 15.284 ( -4.330 0.000 -8.345) 9.402 15.662 ( -10.850 0.000 -5.280) 12.066======================= Grid point 173 (33/84) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( 20.403 0.000 -1.451) 20.454 1.666 ( 5.289 0.000 0.476) 5.310 1.877 ( 0.708 0.000 0.687) 0.986 2.022 ( 8.358 0.000 -2.270) 8.661 2.144 ( 2.716 0.000 1.426) 3.068 2.511 ( 2.949 0.000 -3.751) 4.772 2.622 ( 9.870 0.000 -0.075) 9.870 2.992 ( -2.552 0.000 0.059) 2.553 3.029 ( 7.583 0.000 6.260) 9.833 3.686 ( 16.181 0.000 -3.460) 16.547 4.434 ( 14.102 0.000 -1.977) 14.240 4.716 ( -2.599 0.000 1.684) 3.097 8.239 ( -18.361 0.000 2.057) 18.476 9.674 ( 27.300 0.000 0.645) 27.308 10.143 ( 16.805 0.000 0.689) 16.819 10.236 ( 32.411 0.000 -0.531) 32.415 11.632 ( -6.639 0.000 3.539) 7.523 11.980 ( 7.737 0.000 -2.210) 8.046 12.987 ( 6.275 0.000 -3.099) 6.999 13.017 ( -16.756 0.000 0.773) 16.773 13.456 ( -8.475 0.000 -0.730) 8.506 14.474 ( 9.221 0.000 6.217) 11.121 15.145 ( -9.485 0.000 -0.760) 9.515 15.451 ( -9.886 0.000 -6.038) 11.584======================= Grid point 174 (34/84) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( 1.904 0.000 -0.225) 1.918 1.879 ( 16.188 0.000 0.282) 16.190 1.893 ( 3.276 0.000 0.708) 3.352 2.168 ( 5.418 0.000 -0.537) 5.444 2.192 ( 2.563 0.000 0.435) 2.600 2.513 ( -1.232 0.000 0.077) 1.235 2.754 ( 2.721 0.000 -4.833) 5.547 2.943 ( -2.210 0.000 0.010) 2.210 3.107 ( 1.116 0.000 7.286) 7.371 3.994 ( 13.440 0.000 -6.391) 14.882 4.672 ( 9.500 0.000 -1.196) 9.575 4.737 ( 3.699 0.000 1.707) 4.074 7.905 ( -14.383 0.000 -2.614) 14.619 10.160 ( 20.667 0.000 0.474) 20.673 10.413 ( 10.259 0.000 0.579) 10.276 10.872 ( 30.981 0.000 -0.176) 30.981 11.490 ( -5.990 0.000 -1.002) 6.073 12.113 ( 4.586 0.000 0.619) 4.628 12.649 ( -20.175 0.000 1.139) 20.208 13.158 ( 9.833 0.000 -1.685) 9.976 13.291 ( -7.649 0.000 -1.188) 7.741 14.625 ( 5.793 0.000 6.499) 8.706 14.934 ( -10.766 0.000 0.157) 10.768 15.283 ( -6.804 0.000 -4.059) 7.923======================= Grid point 175 (35/84) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.754 ( 0.499 0.000 -0.244) 0.556 1.901 ( 0.325 0.000 0.617) 0.698 2.193 ( 10.739 0.000 3.759) 11.378 2.209 ( 0.644 0.000 0.274) 0.699 2.261 ( 2.230 0.000 -0.324) 2.254 2.482 ( -1.675 0.000 0.902) 1.902 2.742 ( -2.365 0.000 -8.102) 8.441 2.911 ( -0.932 0.000 -0.000) 0.932 3.113 ( 0.034 0.000 7.102) 7.102 4.182 ( 4.950 0.000 -8.485) 9.824 4.800 ( 3.366 0.000 0.736) 3.445 4.810 ( 2.387 0.000 0.954) 2.571 7.702 ( -5.466 0.000 -6.090) 8.183 10.453 ( 7.929 0.000 0.401) 7.939 10.548 ( 3.371 0.000 0.902) 3.490 11.410 ( -2.006 0.000 -3.437) 3.980 11.416 ( 20.830 0.000 -0.194) 20.831 12.168 ( 1.233 0.000 1.922) 2.284 12.252 ( -16.989 0.000 1.565) 17.061 13.176 ( -3.300 0.000 -1.472) 3.613 13.320 ( 5.016 0.000 0.085) 5.017 14.702 ( 2.030 0.000 6.595) 6.900 14.764 ( -5.186 0.000 -0.687) 5.231 15.189 ( -2.515 0.000 -2.457) 3.516======================= Grid point 183 (36/84) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( 6.159 6.159 10.637) 13.748 0.665 ( 10.858 10.858 10.249) 18.462 1.373 ( 25.337 25.337 5.723) 36.286 1.732 ( 5.717 5.717 -10.897) 13.569 1.795 ( 4.528 4.528 -3.782) 7.437 2.070 ( 4.232 4.232 4.540) 7.512 2.072 ( 6.149 6.149 -3.867) 9.517 2.451 ( 2.900 2.900 2.134) 4.623 3.089 ( -2.361 -2.361 -0.107) 3.341 3.267 ( 7.379 7.379 0.543) 10.450 3.746 ( 2.263 2.263 -0.565) 3.250 5.344 ( -10.099 -10.099 3.072) 14.609 8.146 ( 0.788 0.788 1.586) 1.939 8.507 ( -4.427 -4.427 -0.692) 6.299 9.120 ( -3.685 -3.685 1.103) 5.326 9.177 ( 24.035 24.035 0.760) 33.999 10.503 ( 46.007 46.007 -40.690) 76.740 12.876 ( -23.688 -23.688 40.674) 52.694 12.963 ( -5.057 -5.057 -1.137) 7.241 13.534 ( -7.517 -7.517 -0.213) 10.632 13.716 ( -6.012 -6.012 0.717) 8.533 13.971 ( 10.891 10.891 7.249) 17.022 15.395 ( 7.508 7.508 -27.810) 29.768 15.959 ( -2.520 -2.520 -2.591) 4.406======================= Grid point 184 (37/84) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 14.581 6.571 2.290) 16.156 1.048 ( 22.479 -3.867 6.101) 23.611 1.779 ( 8.646 10.903 -4.207) 14.537 1.847 ( 4.555 4.382 -2.195) 6.691 1.940 ( 16.210 7.353 0.744) 17.815 2.150 ( 4.646 9.015 3.792) 10.827 2.282 ( 13.634 6.834 -7.462) 16.978 2.592 ( 10.087 3.249 3.727) 11.234 3.041 ( -1.952 -2.345 -0.431) 3.082 3.414 ( 6.503 11.050 0.635) 12.837 3.862 ( 10.167 0.006 -1.960) 10.355 5.094 ( -13.881 -4.358 3.039) 14.863 8.355 ( 18.370 -17.304 1.324) 25.272 8.544 ( 6.168 -20.454 1.317) 21.404 9.001 ( -6.539 -3.979 1.100) 7.733 9.674 ( 24.604 20.768 1.897) 32.253 11.259 ( 30.165 25.008 -20.091) 44.034 12.414 ( -20.089 -4.026 25.682) 32.853 12.857 ( -5.546 -10.649 -1.744) 12.133 13.364 ( -9.913 -12.440 0.360) 15.911 13.600 ( -5.969 -9.890 0.521) 11.563 14.210 ( 12.700 14.195 6.999) 20.292 15.454 ( -1.539 6.859 -14.655) 16.254 15.898 ( -3.671 5.525 -7.872) 10.294======================= Grid point 185 (38/84) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( 19.018 5.239 -1.075) 19.756 1.462 ( 17.949 -2.406 3.342) 18.416 1.866 ( 2.030 3.771 -3.329) 5.425 1.903 ( 3.427 3.372 -1.617) 5.073 2.176 ( 5.009 9.115 2.128) 10.616 2.376 ( 16.346 4.991 1.592) 17.165 2.523 ( 8.751 8.622 -5.700) 13.543 2.806 ( 10.702 -0.677 4.697) 11.707 3.020 ( -0.122 -0.007 -1.031) 1.038 3.554 ( 9.114 12.213 -0.442) 15.245 4.128 ( 15.384 -0.516 -2.025) 15.526 4.839 ( -10.774 -1.737 2.505) 11.197 8.542 ( -10.528 -7.194 4.736) 13.602 8.811 ( 26.279 -25.636 0.933) 36.724 9.037 ( 13.643 -30.496 -0.924) 33.421 10.132 ( 21.310 12.965 1.267) 24.976 11.717 ( 14.997 16.890 -4.175) 22.970 12.119 ( -8.434 8.212 7.504) 13.960 12.764 ( -3.329 -15.859 -3.146) 16.508 13.134 ( -13.318 -15.193 0.824) 20.220 13.475 ( -6.470 -10.285 0.204) 12.152 14.460 ( 12.166 16.494 5.936) 21.338 15.356 ( -7.790 1.940 -3.154) 8.626 15.808 ( -5.438 15.324 -9.376) 18.770======================= Grid point 186 (39/84) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( 20.138 4.495 -1.242) 20.671 1.725 ( 8.230 4.694 1.292) 9.562 1.888 ( 0.705 1.283 0.376) 1.511 2.006 ( 6.844 0.593 -2.579) 7.338 2.256 ( 3.512 10.787 1.274) 11.415 2.592 ( 2.711 2.576 0.664) 3.799 2.668 ( 9.110 7.344 -3.523) 12.220 2.950 ( 1.660 -2.583 0.390) 3.095 3.050 ( 3.847 1.861 3.719) 5.665 3.797 ( 14.556 10.396 -2.765) 18.099 4.431 ( 14.337 -0.091 -1.544) 14.420 4.698 ( -2.984 -1.713 1.675) 3.827 8.239 ( -17.336 -0.321 2.048) 17.459 9.353 ( 27.329 -28.828 0.670) 39.729 9.410 ( 21.002 -44.247 0.197) 48.979 10.515 ( 17.172 0.741 -0.565) 17.197 11.796 ( -2.932 15.542 3.815) 16.270 12.128 ( 5.301 11.008 -1.910) 12.366 12.728 ( -1.479 -22.079 -3.329) 22.378 12.840 ( -15.893 -16.193 1.113) 22.716 13.368 ( -3.239 -6.510 -0.376) 7.281 14.681 ( 9.807 18.074 5.528) 21.293 15.166 ( -10.728 0.196 0.254) 10.732 15.688 ( -6.374 21.312 -6.684) 23.227======================= Grid point 187 (40/84) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( 2.484 8.042 -0.102) 8.417 1.898 ( 1.774 1.079 0.746) 2.206 1.924 ( 17.365 4.035 0.341) 17.831 2.145 ( 6.112 -1.044 -1.389) 6.354 2.314 ( 2.244 11.883 0.192) 12.094 2.604 ( -0.253 6.548 1.428) 6.707 2.797 ( 3.011 4.557 -4.652) 7.175 2.931 ( -1.943 -0.561 -0.860) 2.198 3.101 ( 0.666 -0.360 6.107) 6.154 4.077 ( 12.330 7.961 -5.321) 15.612 4.673 ( 9.534 0.220 -0.881) 9.577 4.711 ( 3.457 -2.533 1.626) 4.584 7.916 ( -14.101 0.786 -2.356) 14.318 9.797 ( 16.971 -45.250 0.662) 48.332 9.856 ( 21.962 -27.831 0.595) 35.457 10.811 ( 12.516 -16.637 -1.996) 20.915 11.758 ( 0.380 21.637 1.011) 21.664 12.207 ( 2.789 3.911 0.217) 4.809 12.484 ( -17.958 -13.964 1.200) 22.780 12.675 ( -6.128 -31.096 -1.381) 31.724 13.382 ( 4.254 -0.342 -0.874) 4.356 14.838 ( 5.631 18.276 5.449) 19.885 14.957 ( -9.305 2.582 0.441) 9.667 15.569 ( -5.267 24.268 -4.008) 25.154======================= Grid point 188 (41/84) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 0.565 8.559 -0.251) 8.581 1.909 ( 0.275 0.764 0.573) 0.994 2.227 ( 2.363 -0.779 -0.948) 2.662 2.233 ( 10.451 3.816 3.207) 11.579 2.344 ( 0.723 12.397 -0.399) 12.424 2.588 ( -1.389 8.107 1.024) 8.288 2.793 ( -1.914 5.295 -6.021) 8.244 2.899 ( -0.989 -0.998 -0.706) 1.572 3.103 ( 0.039 -0.704 5.810) 5.853 4.250 ( 4.600 6.647 -7.117) 10.770 4.775 ( 2.374 -2.923 2.246) 4.385 4.808 ( 3.346 0.356 -0.480) 3.399 7.715 ( -5.405 1.008 -5.587) 7.839 10.037 ( 6.433 -39.973 0.549) 40.491 10.176 ( 8.907 -25.466 0.515) 26.983 10.993 ( 5.066 -33.061 -2.539) 33.543 11.836 ( 7.207 22.625 0.325) 23.747 12.144 ( -14.548 -8.322 1.120) 16.797 12.259 ( 2.174 5.125 1.332) 5.724 12.539 ( -5.508 -41.966 -0.614) 42.330 13.474 ( 3.309 0.729 -0.361) 3.408 14.801 ( -4.068 4.097 -0.934) 5.849 14.929 ( 1.876 19.663 6.355) 20.749 15.493 ( -2.053 25.617 -2.708) 25.842======================= Grid point 197 (42/84) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 13.029 13.029 0.033) 18.426 1.134 ( 12.527 12.527 5.854) 18.658 1.895 ( 1.772 1.772 1.168) 2.764 2.007 ( 7.587 7.587 -9.024) 14.020 2.098 ( 10.582 10.582 1.899) 15.085 2.333 ( 8.828 8.828 2.712) 12.776 2.460 ( 10.040 10.040 -2.190) 14.367 2.707 ( 6.384 6.384 2.027) 9.253 3.031 ( 2.275 2.275 -3.288) 4.600 3.661 ( 11.904 11.904 0.721) 16.850 3.901 ( 5.779 5.779 -1.386) 8.290 4.965 ( -8.412 -8.412 2.942) 12.254 8.158 ( -0.784 -0.784 1.620) 1.963 8.236 ( -9.000 -9.000 0.997) 12.766 8.881 ( -8.723 -8.723 1.320) 12.407 10.017 ( 13.437 13.437 3.561) 19.333 11.747 ( 21.859 21.859 -8.747) 32.127 12.344 ( -2.036 -2.036 12.929) 13.246 12.600 ( -13.882 -13.882 -2.340) 19.772 13.088 ( -14.974 -14.974 0.500) 21.183 13.423 ( -7.883 -7.883 0.812) 11.177 14.519 ( 16.100 16.100 5.884) 23.516 15.459 ( -4.851 -4.851 -3.465) 7.685 16.057 ( 7.766 7.766 -12.882) 16.928======================= Grid point 198 (43/84) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( 17.444 11.122 -0.954) 20.710 1.467 ( 18.779 4.518 3.869) 19.698 1.918 ( 0.539 1.799 1.019) 2.137 2.078 ( 2.115 12.307 -5.262) 13.550 2.346 ( 11.080 3.618 -0.808) 11.684 2.481 ( 7.519 10.944 3.300) 13.682 2.682 ( 9.846 4.683 -1.264) 10.976 2.788 ( 3.841 -1.174 2.698) 4.838 3.113 ( 3.869 8.929 -4.922) 10.905 3.848 ( 8.907 16.507 -0.032) 18.757 4.134 ( 15.618 1.790 -0.845) 15.743 4.784 ( -8.882 -3.864 2.395) 9.978 8.190 ( 3.988 -24.695 1.895) 25.087 8.318 ( 14.975 -20.173 1.286) 25.156 8.651 ( -13.623 -10.913 0.760) 17.471 10.220 ( 7.521 -2.407 2.216) 8.201 12.062 ( 8.802 16.264 1.861) 18.587 12.268 ( -11.180 -7.713 -0.306) 13.586 12.438 ( 3.522 -1.747 -2.649) 4.740 12.776 ( -16.182 -20.141 0.902) 25.852 13.285 ( -5.764 -8.813 0.656) 10.551 14.828 ( 14.643 19.226 4.769) 24.634 15.321 ( -8.222 -4.064 -0.126) 9.173 16.150 ( 1.579 15.891 -9.441) 18.552======================= Grid point 199 (44/84) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.668 ( 19.214 9.419 -0.702) 21.410 1.811 ( 14.674 4.748 2.039) 15.557 1.923 ( 0.160 1.798 0.906) 2.020 2.119 ( 2.289 10.459 -3.521) 11.271 2.501 ( 5.441 10.089 -0.592) 11.478 2.638 ( 6.612 5.684 3.194) 9.286 2.782 ( 3.809 1.509 -1.280) 4.292 2.929 ( 6.609 0.693 0.850) 6.700 3.146 ( -0.174 8.258 -2.342) 8.586 4.060 ( 11.968 15.179 -1.648) 19.400 4.445 ( 14.734 1.975 -0.579) 14.877 4.650 ( -3.899 -3.112 1.676) 5.262 8.203 ( -11.537 -4.645 2.245) 12.638 8.509 ( 9.491 -43.209 -0.789) 44.246 8.718 ( 22.890 -32.333 0.966) 39.627 10.322 ( 2.620 -16.424 -0.531) 16.640 12.006 ( -12.804 -27.043 -1.667) 29.967 12.124 ( -3.320 11.108 3.075) 11.995 12.467 ( -10.271 -13.959 0.758) 17.347 12.551 ( 0.626 5.927 -1.748) 6.211 13.225 ( 0.576 -8.128 -0.164) 8.150 15.080 ( 8.627 18.252 3.516) 20.492 15.162 ( -5.523 2.186 1.181) 6.056 16.135 ( -2.523 20.991 -5.762) 21.913======================= Grid point 200 (45/84) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 0.359 1.614 0.669) 1.784 2.014 ( 5.419 10.511 0.588) 11.840 2.046 ( 18.030 8.168 0.221) 19.795 2.185 ( 4.429 5.994 -2.220) 7.776 2.583 ( 2.943 11.643 -1.869) 12.154 2.730 ( 3.589 7.898 2.734) 9.096 2.862 ( 2.821 0.814 -0.937) 3.082 2.982 ( -0.891 4.865 -0.245) 4.952 3.129 ( -1.134 5.056 0.274) 5.189 4.288 ( 10.050 12.607 -3.251) 16.447 4.637 ( 2.095 -4.580 1.618) 5.290 4.694 ( 10.003 2.035 -0.363) 10.214 7.907 ( -14.246 -3.251 -1.790) 14.721 8.839 ( 19.746 -48.438 0.634) 52.312 9.190 ( 22.960 -36.592 0.632) 43.204 10.308 ( -4.424 -30.372 -2.023) 30.759 11.759 ( -11.824 -39.076 -0.907) 40.836 11.950 ( -11.411 -13.802 1.237) 17.951 12.361 ( -1.113 10.927 1.749) 11.122 12.497 ( -5.386 4.598 -0.101) 7.082 13.296 ( 5.109 -7.676 -0.683) 9.246 15.003 ( -5.811 4.239 -0.433) 7.205 15.279 ( 6.898 22.156 4.756) 23.687 16.073 ( -3.199 23.998 -3.543) 24.468======================= Grid point 201 (46/84) =======================q-point: ( 0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.930 ( 0.169 1.412 0.498) 1.507 2.067 ( 0.903 13.082 -0.264) 13.115 2.257 ( 2.159 4.223 -1.610) 5.009 2.350 ( 10.429 7.632 1.964) 13.072 2.619 ( 0.611 11.393 -3.712) 11.998 2.783 ( 1.061 13.465 2.461) 13.729 2.872 ( -0.757 0.165 -1.620) 1.796 2.931 ( -2.803 5.020 1.145) 5.863 3.117 ( -0.035 3.811 0.324) 3.825 4.429 ( 3.772 10.807 -4.308) 12.230 4.690 ( 2.035 -5.383 2.043) 6.107 4.830 ( 3.516 2.074 -0.194) 4.087 7.702 ( -5.598 -4.509 -4.051) 8.251 9.191 ( 12.474 -41.828 0.359) 43.650 9.549 ( 10.861 -35.550 0.463) 37.175 10.173 ( -6.702 -46.227 -1.890) 46.748 11.567 ( -6.139 -47.482 -0.154) 47.877 11.778 ( -4.722 -20.518 0.971) 21.077 12.358 ( 0.115 19.343 1.072) 19.373 12.402 ( -2.963 3.521 0.637) 4.646 13.377 ( 2.344 -9.491 -0.496) 9.789 14.922 ( -2.087 8.164 -0.963) 8.481 15.371 ( 2.326 22.707 5.003) 23.367 16.025 ( -1.366 25.423 -2.597) 25.592======================= Grid point 211 (47/84) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( 15.375 15.375 -0.529) 21.751 1.653 ( 13.488 13.488 3.565) 19.405 1.946 ( 0.894 0.894 0.765) 1.478 2.308 ( 7.420 7.420 -6.996) 12.611 2.397 ( 5.791 5.791 0.796) 8.228 2.742 ( 2.578 2.578 0.320) 3.660 2.743 ( 11.377 11.377 1.924) 16.204 2.780 ( 2.918 2.918 3.526) 5.428 3.272 ( 5.220 5.220 -6.467) 9.814 4.163 ( 12.812 12.812 0.546) 18.127 4.241 ( 11.112 11.112 -0.714) 15.731 4.687 ( -5.727 -5.727 2.126) 8.374 7.796 ( -12.589 -12.589 0.392) 17.808 8.078 ( -3.501 -3.501 1.236) 5.103 8.414 ( -14.513 -14.513 1.225) 20.561 10.118 ( -6.393 -6.393 1.395) 9.147 11.854 ( -23.195 -23.195 -1.889) 32.857 12.344 ( -22.518 -22.518 0.517) 31.849 12.345 ( 11.173 11.173 3.689) 16.226 12.634 ( 9.896 9.896 -2.913) 14.295 13.120 ( -7.549 -7.549 0.754) 10.702 15.179 ( 11.730 11.730 2.638) 16.797 15.241 ( 0.465 0.465 1.493) 1.631 16.385 ( 7.712 7.712 -6.679) 12.788======================= Grid point 212 (48/84) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.896 ( 17.271 13.246 -0.053) 21.766 1.952 ( 13.818 9.017 2.108) 16.634 1.956 ( 1.812 2.154 0.970) 2.977 2.360 ( 1.030 12.617 -3.610) 13.164 2.579 ( 8.834 1.284 -1.783) 9.104 2.766 ( 1.830 0.030 -1.467) 2.345 2.853 ( 5.174 8.388 4.280) 10.745 2.993 ( 10.363 7.815 1.714) 13.092 3.311 ( -0.586 6.664 -4.766) 8.214 4.369 ( 9.901 15.308 -0.654) 18.243 4.524 ( 13.887 5.952 -0.147) 15.110 4.579 ( -4.070 -3.676 1.683) 5.737 7.705 ( 1.647 -33.177 -0.328) 33.220 8.085 ( -14.066 -10.724 0.759) 17.704 8.175 ( 10.378 -20.805 0.985) 23.270 9.978 ( -8.467 -16.361 -0.043) 18.422 11.406 ( -21.803 -30.437 -1.055) 37.455 11.877 ( -23.194 -26.083 0.465) 34.907 12.531 ( 7.066 11.602 2.692) 13.848 12.707 ( -3.926 5.924 -1.234) 7.213 13.037 ( 0.484 -11.020 -0.127) 11.032 15.147 ( -2.695 1.202 -0.192) 2.957 15.489 ( 12.372 17.870 3.441) 22.005 16.472 ( 1.583 12.672 -4.245) 13.457======================= Grid point 213 (49/84) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.959 ( 0.221 1.749 0.606) 1.864 2.203 ( 10.497 9.680 0.736) 14.298 2.249 ( 16.285 11.571 0.679) 19.989 2.377 ( 0.809 11.913 -2.275) 12.155 2.711 ( 4.721 3.694 -1.965) 6.308 2.818 ( 2.750 -0.074 -2.318) 3.598 2.941 ( 2.931 4.374 3.683) 6.425 3.141 ( 4.312 14.156 1.581) 14.882 3.281 ( -1.703 7.860 -2.973) 8.574 4.513 ( 1.482 -0.855 0.400) 1.758 4.572 ( 6.664 8.693 -0.414) 10.961 4.767 ( 9.663 5.400 -0.024) 11.069 7.604 ( -13.104 -33.160 -1.059) 35.670 8.085 ( 16.850 -21.058 0.340) 26.971 8.496 ( 19.203 -31.469 0.493) 36.869 9.731 ( -17.649 -25.161 -1.085) 30.753 10.995 ( -19.227 -36.132 -0.056) 40.929 11.474 ( -16.097 -29.934 0.703) 33.995 12.531 ( -9.034 -0.581 -0.550) 9.069 12.653 ( 3.244 12.900 2.380) 13.513 13.083 ( 2.503 -13.795 -0.704) 14.038 15.116 ( -0.586 7.107 -0.811) 7.177 15.686 ( 7.376 18.228 3.341) 19.946 16.473 ( -0.879 15.963 -2.742) 16.220======================= Grid point 214 (50/84) =======================q-point: ( 0.46 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.963 ( 0.122 1.813 0.523) 1.891 2.330 ( 2.673 12.635 -0.340) 12.919 2.394 ( 0.834 9.435 -1.328) 9.564 2.530 ( 9.936 10.380 0.893) 14.397 2.773 ( 1.181 5.853 -3.134) 6.744 2.849 ( 0.336 -0.118 -2.013) 2.044 2.952 ( -1.190 0.548 3.471) 3.710 3.181 ( 0.571 20.339 1.487) 20.401 3.259 ( -0.458 8.485 -1.921) 8.712 4.540 ( 1.179 -6.258 1.203) 6.480 4.685 ( 3.260 11.158 -1.498) 11.721 4.899 ( 3.396 4.891 0.006) 5.955 7.392 ( -6.153 -29.586 -1.425) 30.253 8.534 ( 23.575 -22.337 -0.247) 32.478 8.832 ( 11.258 -35.400 0.186) 37.148 9.293 ( -23.130 -38.536 -1.636) 44.974 10.685 ( -9.871 -39.512 0.841) 40.735 11.266 ( -4.958 -30.925 1.003) 31.336 12.383 ( -4.431 -4.410 -0.220) 6.255 12.700 ( 1.213 13.920 1.760) 14.083 13.116 ( 0.780 -16.598 -0.716) 16.632 15.114 ( 0.101 10.666 -1.191) 10.733 15.782 ( 2.414 18.231 3.384) 18.699 16.455 ( -0.617 17.563 -2.077) 17.696======================= Grid point 225 (51/84) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( 0.876 0.876 0.612) 1.382 2.180 ( 12.613 12.613 2.393) 17.998 2.186 ( 15.456 15.456 0.422) 21.863 2.585 ( 6.354 6.354 -5.397) 10.482 2.608 ( 5.027 5.027 -0.311) 7.116 2.776 ( 1.405 1.405 -1.662) 2.591 2.964 ( 4.351 4.351 3.108) 6.894 3.218 ( 12.363 12.363 2.190) 17.621 3.390 ( 1.702 1.702 -3.809) 4.506 4.486 ( -4.456 -4.456 1.485) 6.474 4.639 ( 10.797 10.797 0.132) 15.269 4.699 ( 10.665 10.665 -0.593) 15.095 7.183 ( -19.938 -19.938 -0.659) 28.204 7.852 ( -10.776 -10.776 0.117) 15.240 7.926 ( -3.682 -3.682 0.612) 5.243 9.693 ( -13.442 -13.442 0.846) 19.029 10.836 ( -26.613 -26.613 -0.130) 37.637 11.316 ( -28.874 -28.874 -0.071) 40.834 12.703 ( 1.603 1.603 -0.411) 2.304 12.778 ( 1.471 1.471 1.398) 2.507 12.796 ( -9.162 -9.162 0.299) 12.960 15.195 ( 3.478 3.478 -0.769) 4.978 15.794 ( 12.657 12.657 2.594) 18.087 16.647 ( 5.475 5.475 -2.852) 8.251======================= Grid point 226 (52/84) =======================q-point: ( 0.38 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 0.542 1.495 0.668) 1.725 2.411 ( 9.966 10.910 1.485) 14.851 2.495 ( 14.994 13.082 0.715) 19.912 2.609 ( 0.441 10.819 -1.996) 11.010 2.769 ( 6.569 2.043 -2.385) 7.281 2.818 ( 2.526 0.737 -1.640) 3.101 3.027 ( 1.398 5.053 2.026) 5.620 3.399 ( 0.007 4.562 -2.389) 5.150 3.445 ( 9.502 14.192 1.690) 17.163 4.410 ( -2.655 -5.617 1.218) 6.331 4.815 ( 7.262 11.526 -0.388) 13.629 4.901 ( 8.535 7.712 -0.204) 11.505 6.853 ( -14.402 -36.581 -0.095) 39.314 7.795 ( 7.517 -11.566 -1.054) 13.834 7.997 ( 9.162 -18.125 0.252) 20.310 9.363 ( -21.955 -12.406 1.005) 25.237 10.362 ( -20.782 -27.144 0.822) 34.196 10.810 ( -19.983 -36.104 0.229) 41.266 12.468 ( -14.450 -4.994 -0.785) 15.309 12.750 ( -1.042 -18.434 -0.808) 18.482 12.866 ( 3.913 7.611 2.538) 8.926 15.271 ( 3.658 7.979 -1.335) 8.879 15.991 ( 7.251 12.453 2.085) 14.561 16.711 ( 1.499 8.366 -1.893) 8.708======================= Grid point 227 (53/84) =======================q-point: ( 0.46 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( 0.207 1.791 0.664) 1.921 2.556 ( 4.547 10.463 0.163) 11.410 2.604 ( -0.845 10.541 -0.965) 10.619 2.752 ( 9.205 11.712 0.750) 14.916 2.848 ( 1.559 1.718 -1.084) 2.561 2.865 ( 1.752 1.519 -2.079) 3.114 3.008 ( -2.778 5.826 1.579) 6.645 3.396 ( -0.132 5.685 -1.697) 5.935 3.576 ( 3.249 18.017 1.139) 18.343 4.387 ( -0.099 -8.103 1.031) 8.169 4.919 ( 2.856 11.222 -0.582) 11.594 5.018 ( 3.031 6.776 -0.045) 7.423 6.633 ( -6.404 -42.006 0.318) 42.493 8.146 ( 25.286 -19.703 -1.594) 32.096 8.191 ( 7.312 -28.247 -0.209) 29.179 8.814 ( -30.727 -9.087 0.298) 32.044 10.047 ( -9.334 -24.050 1.657) 25.851 10.562 ( -5.550 -39.549 1.189) 39.954 12.246 ( -6.412 -8.576 -0.692) 10.730 12.730 ( -0.617 -21.654 -0.886) 21.681 12.917 ( 1.263 8.201 2.202) 8.585 15.325 ( 1.514 10.084 -1.657) 10.331 16.085 ( 2.326 12.235 1.861) 12.593 16.724 ( 0.171 9.867 -1.429) 9.971======================= Grid point 239 (54/84) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 1.011 1.011 0.784) 1.631 2.610 ( 8.554 8.554 1.688) 12.214 2.747 ( 9.690 9.690 -0.394) 13.709 2.791 ( 6.273 6.273 0.508) 8.886 2.799 ( 4.273 4.273 -2.916) 6.710 2.855 ( 2.408 2.408 -0.885) 3.518 3.123 ( 3.689 3.689 1.666) 5.477 3.459 ( 2.007 2.007 -1.971) 3.456 3.702 ( 11.527 11.527 1.077) 16.338 4.309 ( -4.423 -4.423 0.793) 6.305 5.005 ( 7.598 7.598 -0.129) 10.746 5.053 ( 6.867 6.867 -0.199) 9.714 6.225 ( -26.027 -26.027 0.540) 36.812 7.681 ( 2.074 2.074 -2.131) 3.626 7.773 ( -5.250 -5.250 -0.160) 7.426 9.148 ( -12.914 -12.914 2.938) 18.498 9.934 ( -15.909 -15.909 1.524) 22.551 10.116 ( -30.338 -30.338 0.086) 42.904 12.347 ( -12.162 -12.162 -1.367) 17.254 12.379 ( -11.597 -11.597 -0.400) 16.405 12.985 ( 4.155 4.155 2.515) 6.392 15.414 ( 6.023 6.023 -1.845) 8.715 16.182 ( 6.951 6.951 1.168) 9.899 16.823 ( 3.411 3.411 -1.233) 4.979======================= Grid point 240 (55/84) =======================q-point: ( 0.46 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( 0.364 1.301 0.834) 1.587 2.737 ( 4.064 7.263 0.862) 8.367 2.780 ( -0.686 6.650 -0.547) 6.707 2.880 ( 1.376 1.634 -0.235) 2.149 2.892 ( 2.076 1.709 -1.702) 3.182 2.982 ( 7.538 10.719 1.078) 13.148 3.147 ( -1.129 6.964 1.877) 7.300 3.486 ( 0.691 3.566 -1.839) 4.071 3.883 ( 5.586 12.660 0.276) 13.841 4.240 ( -2.204 -6.132 0.259) 6.522 5.113 ( 2.964 8.035 -0.086) 8.565 5.149 ( 2.518 5.947 -0.044) 6.458 5.857 ( -10.004 -34.025 0.999) 35.480 7.728 ( -0.161 -17.880 -0.700) 17.894 7.883 ( 14.092 -3.884 -2.622) 14.851 8.769 ( -20.842 0.973 2.727) 21.042 9.711 ( -6.437 -28.242 1.298) 28.996 9.759 ( -6.008 -22.075 2.192) 22.983 12.074 ( -8.339 -7.997 -0.903) 11.589 12.291 ( -2.092 -21.287 -0.922) 21.409 13.037 ( 1.252 4.087 2.455) 4.929 15.497 ( 2.210 6.981 -2.149) 7.631 16.272 ( 2.198 6.742 0.691) 7.125 16.862 ( 0.831 4.456 -0.886) 4.619======================= Grid point 253 (56/84) =======================q-point: ( 0.46 0.46 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( 0.473 0.473 0.937) 1.151 2.835 ( 2.735 2.735 0.710) 3.933 2.853 ( 0.929 0.929 0.174) 1.325 2.916 ( 1.561 1.561 -0.427) 2.248 2.922 ( 0.957 0.957 -0.072) 1.356 3.151 ( 5.274 5.274 1.373) 7.584 3.244 ( 2.266 2.266 2.280) 3.933 3.536 ( 1.383 1.383 -2.058) 2.840 4.067 ( 5.730 5.730 -0.560) 8.122 4.155 ( -2.683 -2.683 -0.513) 3.829 5.226 ( 3.133 3.133 0.067) 4.431 5.235 ( 2.298 2.298 0.099) 3.251 5.363 ( -13.779 -13.779 1.233) 19.525 7.488 ( -6.152 -6.152 -1.058) 8.764 8.005 ( 12.657 12.657 -3.424) 18.225 8.761 ( -5.510 -5.510 4.080) 8.795 8.997 ( -23.224 -23.224 1.810) 32.893 9.684 ( 0.011 0.011 2.445) 2.446 11.952 ( -5.947 -5.947 -0.988) 8.469 11.966 ( -7.116 -7.116 -0.860) 10.101 13.088 ( 1.206 1.206 2.560) 3.076 15.592 ( 2.473 2.473 -2.453) 4.272 16.358 ( 2.118 2.118 0.060) 2.995 16.915 ( 1.202 1.202 -0.587) 1.798======================= Grid point 338 (57/84) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.000 10.400) 10.400 0.701 ( 0.000 0.000 10.400) 10.400 1.119 ( 0.000 0.000 15.036) 15.036 1.381 ( 0.000 0.000 -8.339) 8.339 1.381 ( 0.000 0.000 -8.339) 8.339 2.061 ( -0.000 -0.000 1.676) 1.676 2.061 ( 0.000 0.000 1.676) 1.676 2.368 ( 0.000 -0.000 -10.289) 10.289 3.122 ( -0.000 0.000 0.233) 0.233 3.122 ( 0.000 0.000 0.233) 0.233 3.821 ( 0.000 0.000 2.005) 2.005 5.644 ( 0.000 0.000 -0.001) 0.001 8.154 ( 0.000 0.000 0.939) 0.939 8.154 ( -0.000 -0.000 0.939) 0.939 8.557 ( -0.000 0.000 -1.158) 1.158 8.557 ( 0.000 0.000 -1.158) 1.158 9.208 ( 0.000 0.000 0.500) 0.500 13.047 ( 0.000 0.000 -0.259) 0.259 13.672 ( 0.000 0.000 -0.336) 0.336 13.672 ( -0.000 -0.000 -0.336) 0.336 13.858 ( -0.000 0.000 0.449) 0.449 13.858 ( -0.000 -0.000 0.449) 0.449 15.197 ( 0.000 0.000 1.767) 1.767 16.031 ( 0.000 0.000 -0.265) 0.265======================= Grid point 339 (58/84) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( -1.902 0.000 14.714) 14.837 0.914 ( 18.054 0.000 8.504) 19.956 1.112 ( 17.385 0.000 -4.218) 17.889 1.429 ( 4.517 0.000 -8.292) 9.443 1.628 ( 18.453 0.000 -0.645) 18.464 2.069 ( 0.793 0.000 1.605) 1.790 2.123 ( -0.604 0.000 6.640) 6.667 2.332 ( 6.288 0.000 -9.540) 11.426 3.113 ( -0.944 0.000 0.213) 0.968 3.192 ( 5.827 0.000 0.068) 5.827 3.756 ( -2.156 0.000 1.023) 2.386 5.494 ( -13.282 0.000 0.971) 13.317 8.280 ( 12.467 0.000 0.892) 12.498 8.687 ( 12.877 0.000 -1.091) 12.923 8.759 ( 17.486 0.000 0.092) 17.486 9.182 ( -1.584 0.000 0.557) 1.679 9.214 ( 78.591 0.000 -10.640) 79.308 13.004 ( -3.863 0.000 -0.396) 3.883 13.531 ( -17.622 0.000 4.254) 18.128 13.633 ( -3.938 0.000 -0.274) 3.948 13.829 ( -2.903 0.000 0.386) 2.928 14.056 ( 16.670 0.000 9.583) 19.228 14.871 ( -21.070 0.000 -10.100) 23.366 15.978 ( -5.313 0.000 -0.241) 5.318======================= Grid point 340 (59/84) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.823 ( 5.886 0.000 3.449) 6.822 1.297 ( 18.425 0.000 7.536) 19.906 1.546 ( 7.174 0.000 -8.624) 11.218 1.574 ( 21.524 0.000 -4.048) 21.901 2.005 ( 15.972 0.000 6.051) 17.079 2.092 ( 1.515 0.000 1.372) 2.044 2.131 ( 7.789 0.000 -2.731) 8.254 2.585 ( 15.124 0.000 -0.920) 15.152 3.085 ( -1.779 0.000 0.160) 1.786 3.300 ( 4.436 0.000 0.446) 4.458 3.824 ( 9.302 0.000 -1.163) 9.375 5.189 ( -16.008 0.000 1.470) 16.076 8.632 ( 22.329 0.000 0.762) 22.342 8.942 ( -5.802 0.000 2.867) 6.472 9.053 ( 23.465 0.000 -0.903) 23.483 9.330 ( 20.830 0.000 0.051) 20.830 10.569 ( 53.919 0.000 -8.710) 54.618 12.887 ( -20.007 0.000 7.497) 21.366 12.960 ( -22.107 0.000 2.103) 22.206 13.515 ( -7.972 0.000 -0.084) 7.973 13.744 ( -5.591 0.000 0.187) 5.594 14.300 ( 6.721 0.000 17.137) 18.408 14.803 ( 12.324 0.000 -24.164) 27.125 15.824 ( -10.085 0.000 -0.639) 10.106======================= Grid point 341 (60/84) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 17.216 0.000 -0.615) 17.227 1.570 ( 8.193 0.000 4.018) 9.125 1.739 ( 12.592 0.000 -5.162) 13.609 1.835 ( 5.705 0.000 -0.921) 5.778 2.127 ( 1.958 0.000 0.981) 2.190 2.255 ( 12.471 0.000 0.178) 12.472 2.420 ( 14.459 0.000 -0.602) 14.471 2.888 ( 14.948 0.000 1.774) 15.053 3.044 ( -2.389 0.000 0.093) 2.391 3.404 ( 7.536 0.000 -0.291) 7.541 4.085 ( 15.567 0.000 -1.560) 15.645 4.903 ( -11.950 0.000 1.375) 12.029 8.691 ( -17.736 0.000 2.976) 17.984 9.135 ( 27.540 0.000 0.587) 27.546 9.593 ( 30.257 0.000 -0.636) 30.263 9.776 ( 21.581 0.000 0.574) 21.589 11.400 ( 31.791 0.000 -2.598) 31.897 12.229 ( -29.526 0.000 5.254) 29.990 12.868 ( -0.769 0.000 -2.058) 2.197 13.316 ( -12.138 0.000 0.207) 12.139 13.610 ( -7.801 0.000 -0.129) 7.802 14.441 ( 8.413 0.000 7.770) 11.452 15.049 ( 8.815 0.000 -10.355) 13.598 15.587 ( -13.358 0.000 -1.599) 13.454======================= Grid point 342 (61/84) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.457 ( 21.143 0.000 -0.971) 21.165 1.676 ( 3.566 0.000 0.343) 3.583 1.892 ( 1.265 0.000 0.496) 1.359 1.982 ( 10.923 0.000 -1.120) 10.980 2.166 ( 1.886 0.000 0.549) 1.964 2.440 ( 5.637 0.000 -2.031) 5.992 2.635 ( 7.196 0.000 0.602) 7.221 2.993 ( -2.625 0.000 0.036) 2.625 3.137 ( 8.899 0.000 3.122) 9.431 3.616 ( 12.982 0.000 -2.282) 13.181 4.395 ( 14.857 0.000 -1.176) 14.904 4.747 ( -3.198 0.000 0.948) 3.335 8.279 ( -22.590 0.000 1.195) 22.622 9.687 ( 27.075 0.000 0.417) 27.078 10.154 ( 16.362 0.000 0.286) 16.365 10.225 ( 32.840 0.000 -0.347) 32.842 11.730 ( -13.592 0.000 4.663) 14.369 11.913 ( 12.796 0.000 -3.550) 13.280 12.925 ( 6.936 0.000 -1.956) 7.207 13.033 ( -16.323 0.000 0.515) 16.331 13.441 ( -9.007 0.000 -0.488) 9.020 14.621 ( 9.065 0.000 5.711) 10.714 15.112 ( -3.072 0.000 -2.156) 3.753 15.325 ( -11.504 0.000 -3.968) 12.169======================= Grid point 343 (62/84) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( 1.746 0.000 -0.140) 1.752 1.881 ( 20.877 0.000 -0.049) 20.877 1.907 ( 0.653 0.000 0.455) 0.796 2.159 ( 6.795 0.000 -0.218) 6.798 2.199 ( 1.392 0.000 0.156) 1.401 2.503 ( 1.467 0.000 -0.688) 1.620 2.704 ( -0.471 0.000 -0.405) 0.621 2.944 ( -2.236 0.000 0.006) 2.236 3.226 ( 0.839 0.000 3.315) 3.419 3.866 ( 10.997 0.000 -4.162) 11.758 4.650 ( 10.332 0.000 -0.675) 10.354 4.765 ( 3.718 0.000 0.700) 3.783 7.852 ( -18.842 0.000 -1.667) 18.916 10.169 ( 20.541 0.000 0.299) 20.543 10.422 ( 10.514 0.000 0.194) 10.515 10.869 ( 31.231 0.000 -0.118) 31.231 11.475 ( -9.807 0.000 -0.356) 9.814 12.125 ( 6.760 0.000 0.347) 6.769 12.672 ( -19.823 0.000 0.769) 19.838 13.125 ( 11.795 0.000 -1.030) 11.840 13.267 ( -8.051 0.000 -0.797) 8.091 14.779 ( 6.359 0.000 6.177) 8.865 14.936 ( -11.654 0.000 -0.025) 11.654 15.178 ( -4.667 0.000 -4.595) 6.549======================= Grid point 344 (63/84) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.749 ( 0.528 0.000 -0.151) 0.549 1.913 ( 0.199 0.000 0.379) 0.428 2.215 ( 0.492 0.000 0.234) 0.545 2.253 ( 2.368 0.000 -0.265) 2.383 2.261 ( 15.787 0.000 1.891) 15.900 2.511 ( -0.983 0.000 1.408) 1.717 2.616 ( -7.084 0.000 -3.329) 7.827 2.911 ( -0.933 0.000 -0.000) 0.933 3.220 ( -0.542 0.000 2.716) 2.769 4.020 ( 4.106 0.000 -4.986) 6.459 4.791 ( 3.709 0.000 -0.380) 3.728 4.837 ( 2.380 0.000 0.546) 2.441 7.584 ( -7.287 0.000 -3.629) 8.141 10.461 ( 7.900 0.000 0.252) 7.904 10.566 ( 3.778 0.000 0.544) 3.817 11.344 ( -3.359 0.000 -2.041) 3.930 11.412 ( 20.437 0.000 -0.131) 20.437 12.205 ( 1.803 0.000 1.118) 2.121 12.284 ( -16.380 0.000 1.046) 16.413 13.146 ( -3.459 0.000 -0.982) 3.595 13.322 ( 6.166 0.000 0.043) 6.166 14.743 ( -5.758 0.000 -0.532) 5.783 14.867 ( 2.062 0.000 6.774) 7.081 15.112 ( -1.808 0.000 -4.163) 4.538======================= Grid point 352 (64/84) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.810 ( -3.085 -3.085 7.352) 8.549 0.889 ( 8.194 8.194 8.349) 14.282 1.424 ( 22.016 22.016 -1.659) 31.180 1.513 ( 6.184 6.184 -7.955) 11.822 1.733 ( 11.123 11.123 -0.050) 15.730 2.103 ( -0.973 -0.973 4.192) 4.412 2.132 ( 3.751 3.751 1.402) 5.487 2.395 ( 8.272 8.272 -5.090) 12.758 3.085 ( -2.364 -2.364 -0.094) 3.345 3.278 ( 7.507 7.507 0.331) 10.622 3.745 ( 0.173 0.173 0.201) 0.317 5.393 ( -9.659 -9.659 1.254) 13.717 8.181 ( 1.052 1.052 1.206) 1.915 8.488 ( -3.705 -3.705 -0.769) 5.296 9.144 ( -3.403 -3.403 0.809) 4.880 9.192 ( 25.852 25.852 0.454) 36.562 9.980 ( 55.470 55.470 -10.970) 79.210 12.940 ( -5.700 -5.700 -0.708) 8.092 13.378 ( -19.595 -19.595 9.197) 29.197 13.530 ( -7.180 -7.180 -0.131) 10.155 13.730 ( -6.026 -6.026 0.434) 8.533 14.263 ( 12.596 12.596 19.114) 26.128 14.813 ( 1.610 1.610 -24.591) 24.696 15.933 ( -4.447 -4.447 -0.441) 6.305======================= Grid point 353 (65/84) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( 8.275 3.431 1.779) 9.133 1.192 ( 19.023 -2.993 5.856) 20.128 1.627 ( 5.679 8.929 -6.716) 12.533 1.805 ( 11.911 12.074 -1.340) 17.014 2.020 ( 15.863 2.812 3.610) 16.510 2.170 ( 9.879 6.990 -2.668) 12.393 2.204 ( 4.690 7.885 1.050) 9.234 2.626 ( 13.201 4.222 0.116) 13.861 3.032 ( -2.719 -3.830 -0.280) 4.706 3.428 ( 6.332 11.011 0.426) 12.709 3.826 ( 9.204 0.498 -1.047) 9.277 5.148 ( -13.913 -4.267 1.522) 14.632 8.385 ( 17.890 -16.448 1.072) 24.326 8.560 ( 9.526 -21.967 0.202) 23.945 9.027 ( -7.641 -3.455 1.009) 8.446 9.712 ( 24.973 23.100 1.159) 34.038 10.978 ( 42.349 32.609 -6.544) 53.848 12.785 ( -19.884 -9.651 6.248) 22.968 12.836 ( -19.031 -11.806 2.175) 22.501 13.371 ( -9.449 -12.292 0.222) 15.506 13.611 ( -6.235 -9.431 0.334) 11.310 14.438 ( 7.416 10.914 13.016) 18.535 15.036 ( 15.234 18.712 -19.515) 31.033 15.807 ( -7.986 -1.220 -1.554) 8.227======================= Grid point 354 (66/84) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 17.552 5.171 -0.676) 18.310 1.557 ( 16.196 -2.695 5.102) 17.193 1.737 ( 5.684 6.721 -6.382) 10.873 1.912 ( 2.178 3.056 0.684) 3.815 2.221 ( 4.135 8.399 1.616) 9.500 2.398 ( 13.643 10.029 0.009) 16.933 2.432 ( 12.371 3.961 -2.073) 13.154 2.885 ( 12.055 -0.405 2.512) 12.320 2.990 ( -0.909 -3.335 -1.494) 3.766 3.548 ( 7.356 12.608 -0.080) 14.597 4.089 ( 15.720 0.524 -1.208) 15.775 4.885 ( -11.478 -1.788 1.364) 11.696 8.636 ( -10.876 -7.807 2.975) 13.715 8.832 ( 25.890 -25.173 0.733) 36.117 9.015 ( 14.123 -31.045 -0.814) 34.116 10.157 ( 19.816 14.290 0.784) 24.444 11.657 ( 26.496 21.566 -1.353) 34.190 12.250 ( -22.327 2.642 3.841) 22.808 12.698 ( -4.220 -16.217 -2.257) 16.909 13.149 ( -12.996 -14.842 0.401) 19.732 13.479 ( -6.870 -9.643 0.134) 11.841 14.610 ( 9.821 14.622 6.267) 18.695 15.246 ( 3.912 11.969 -5.800) 13.864 15.640 ( -7.744 8.174 -4.426) 12.098======================= Grid point 355 (67/84) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( 20.881 4.933 -0.819) 21.471 1.760 ( 4.662 7.392 1.675) 8.898 1.878 ( 5.629 -0.252 -1.351) 5.795 1.965 ( 5.801 -0.462 -0.719) 5.864 2.283 ( 2.449 10.786 0.864) 11.094 2.573 ( 4.692 10.537 -1.506) 11.632 2.643 ( 8.131 1.273 0.397) 8.240 2.948 ( -1.335 -3.124 -0.262) 3.408 3.117 ( 7.920 -1.892 1.888) 8.359 3.744 ( 11.823 11.699 -1.603) 16.710 4.401 ( 14.920 0.728 -0.897) 14.964 4.730 ( -3.574 -1.734 0.937) 4.082 8.278 ( -21.412 -0.317 1.194) 21.448 9.368 ( 27.143 -28.501 0.530) 39.362 9.412 ( 21.946 -44.817 -0.021) 49.902 10.503 ( 15.327 0.535 -0.358) 15.341 11.892 ( -8.504 15.010 4.135) 17.740 12.074 ( 9.909 12.377 -2.709) 16.085 12.664 ( 0.310 -22.604 -2.029) 22.697 12.858 ( -16.179 -15.770 0.498) 22.599 13.361 ( -4.015 -6.116 -0.227) 7.319 14.810 ( 9.758 16.659 4.877) 19.913 15.171 ( -9.656 0.938 0.126) 9.703 15.537 ( -3.327 21.651 -5.570) 22.602======================= Grid point 356 (68/84) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 2.066 8.402 -0.034) 8.652 1.914 ( 1.844 1.032 0.546) 2.183 1.926 ( 18.988 4.123 -0.140) 19.431 2.118 ( 6.777 -2.046 -0.823) 7.126 2.321 ( 1.398 11.353 0.275) 11.442 2.632 ( 1.803 9.724 0.749) 9.918 2.733 ( 0.709 3.526 -1.226) 3.800 2.914 ( -1.912 -1.930 -0.656) 2.795 3.198 ( 0.741 -2.723 2.572) 3.818 3.974 ( 10.225 10.128 -3.188) 14.741 4.656 ( 10.328 0.753 -0.514) 10.368 4.738 ( 3.343 -2.626 0.694) 4.307 7.868 ( -18.262 1.276 -1.505) 18.369 9.810 ( 17.067 -45.349 0.417) 48.456 9.867 ( 21.884 -27.663 0.325) 35.274 10.772 ( 11.581 -17.456 -1.233) 20.985 11.780 ( -1.462 23.028 0.751) 23.086 12.211 ( 4.280 2.841 0.119) 5.138 12.511 ( -17.921 -13.823 0.999) 22.655 12.644 ( -4.344 -30.141 -1.134) 30.473 13.364 ( 4.361 0.001 -0.555) 4.396 14.942 ( -7.875 4.001 1.791) 9.012 14.987 ( 3.840 15.054 3.207) 15.864 15.472 ( -3.297 24.993 -3.849) 25.502======================= Grid point 357 (69/84) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.838 ( 0.543 8.560 -0.151) 8.579 1.920 ( 0.147 0.671 0.343) 0.768 2.207 ( 2.211 -1.888 -0.593) 2.967 2.290 ( 13.957 3.418 1.129) 14.414 2.341 ( 1.347 10.885 0.430) 10.977 2.624 ( -4.917 7.032 2.213) 8.861 2.694 ( -1.434 9.667 -3.289) 10.311 2.881 ( -1.068 -2.376 -0.729) 2.705 3.192 ( -0.473 -2.717 2.243) 3.555 4.119 ( 3.873 9.294 -3.926) 10.807 4.797 ( 3.692 0.582 -0.205) 3.743 4.806 ( 2.328 -2.910 0.497) 3.759 7.607 ( -7.107 1.974 -3.343) 8.098 10.048 ( 6.267 -40.274 0.355) 40.760 10.186 ( 8.862 -25.378 0.289) 26.882 10.941 ( 4.763 -32.234 -1.623) 32.624 11.843 ( 7.153 23.784 0.260) 24.837 12.169 ( -14.701 -8.894 0.923) 17.207 12.284 ( 3.037 3.308 0.720) 4.548 12.525 ( -5.507 -40.493 -0.512) 40.869 13.466 ( 3.822 0.669 -0.239) 3.888 14.783 ( -4.834 4.022 -0.567) 6.314 15.074 ( 2.366 18.161 5.542) 19.135 15.420 ( -1.537 26.029 -3.328) 26.286======================= Grid point 366 (70/84) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( 11.329 11.329 -0.133) 16.022 1.275 ( 10.891 10.891 5.651) 16.405 1.820 ( 8.639 8.639 -6.776) 13.970 1.925 ( 2.042 2.042 1.119) 3.098 2.136 ( 8.973 8.973 1.210) 12.747 2.370 ( 8.270 8.270 0.848) 11.726 2.416 ( 15.038 15.038 -1.461) 21.318 2.747 ( 7.222 7.222 1.346) 10.302 2.966 ( -2.242 -2.242 -2.142) 3.827 3.676 ( 11.913 11.913 0.436) 16.854 3.874 ( 6.183 6.183 -0.832) 8.784 5.018 ( -8.616 -8.616 1.549) 12.283 8.198 ( -1.063 -1.063 1.639) 2.224 8.245 ( -8.364 -8.364 -0.213) 11.830 8.910 ( -8.756 -8.756 1.030) 12.426 10.086 ( 13.786 13.786 2.110) 19.611 11.621 ( 29.710 29.710 -2.986) 42.122 12.551 ( -12.995 -12.995 5.477) 19.176 12.555 ( -14.169 -14.169 -1.414) 20.087 13.097 ( -14.749 -14.749 0.238) 20.860 13.439 ( -7.823 -7.823 0.505) 11.075 14.678 ( 12.956 12.956 7.135) 19.662 15.334 ( 7.238 7.238 -6.936) 12.365 15.823 ( 4.368 4.368 -6.276) 8.807======================= Grid point 367 (71/84) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 17.244 11.441 -0.594) 20.703 1.563 ( 16.439 4.678 4.018) 17.558 1.934 ( 1.964 6.973 -1.338) 7.367 1.957 ( 3.060 6.152 -2.960) 7.481 2.348 ( 10.569 2.725 0.391) 10.921 2.532 ( 8.505 11.138 1.377) 14.081 2.662 ( 8.088 9.667 -0.531) 12.616 2.864 ( 4.513 -0.925 4.701) 6.582 2.985 ( 4.516 3.686 -6.457) 8.699 3.849 ( 7.701 16.831 0.061) 18.509 4.118 ( 16.020 2.793 -0.481) 16.269 4.829 ( -9.548 -4.011 1.320) 10.440 8.220 ( 5.766 -27.254 0.721) 27.866 8.349 ( 14.471 -19.994 1.140) 24.707 8.668 ( -15.509 -9.438 0.578) 18.164 10.264 ( 4.946 -2.310 1.360) 5.626 12.094 ( 13.730 18.183 0.761) 22.797 12.281 ( -10.069 -15.051 1.544) 18.175 12.373 ( -4.036 2.722 -2.920) 5.677 12.792 ( -15.682 -20.261 0.454) 25.625 13.298 ( -6.184 -8.570 0.407) 10.576 14.941 ( 13.214 17.538 4.321) 22.380 15.318 ( -6.226 -2.407 -0.191) 6.678 15.947 ( 5.721 18.176 -7.035) 20.312======================= Grid point 368 (72/84) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 19.837 10.097 -0.437) 22.263 1.866 ( 12.322 4.328 2.468) 13.291 1.948 ( 0.957 2.337 1.630) 3.006 2.026 ( 3.514 10.345 -4.554) 11.837 2.503 ( 5.041 7.561 0.406) 9.097 2.700 ( 6.567 7.481 2.476) 10.258 2.748 ( 3.671 3.541 -1.772) 5.399 2.954 ( 3.249 5.146 1.310) 6.225 3.086 ( 4.561 0.197 -2.528) 5.218 4.031 ( 10.328 16.215 -0.817) 19.242 4.434 ( 14.941 2.854 -0.321) 15.214 4.681 ( -4.455 -3.124 0.917) 5.518 8.245 ( -16.922 -3.875 1.269) 17.407 8.497 ( 12.620 -44.718 -0.244) 46.465 8.735 ( 22.697 -32.270 0.430) 39.455 10.312 ( 0.262 -16.199 -0.323) 16.204 11.975 ( -12.173 -27.183 -0.962) 29.800 12.192 ( -7.620 7.660 2.494) 11.088 12.468 ( 3.707 4.556 -0.759) 5.923 12.520 ( -7.891 -8.480 -0.553) 11.597 13.222 ( -0.457 -8.022 -0.073) 8.035 15.150 ( -5.651 2.226 1.851) 6.350 15.197 ( 8.226 16.511 1.922) 18.546 16.009 ( 0.674 22.732 -4.409) 23.165======================= Grid point 369 (73/84) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( 0.185 1.526 0.420) 1.594 2.031 ( 4.199 12.321 0.683) 13.035 2.050 ( 17.775 8.079 0.307) 19.527 2.134 ( 6.832 4.435 -2.023) 8.393 2.566 ( 1.632 10.324 -0.031) 10.452 2.765 ( 2.455 2.345 0.497) 3.431 2.847 ( 3.295 8.480 -0.218) 9.100 2.976 ( -0.595 9.576 -0.254) 9.598 3.133 ( 0.037 -2.848 0.082) 2.849 4.229 ( 8.871 14.720 -1.672) 17.267 4.664 ( 2.123 -4.728 0.680) 5.227 4.687 ( 10.203 2.594 -0.201) 10.530 7.871 ( -17.279 -2.712 -1.137) 17.528 8.852 ( 19.830 -48.325 0.410) 52.237 9.202 ( 22.781 -36.642 0.355) 43.148 10.268 ( -4.976 -29.910 -1.233) 30.346 11.743 ( -10.922 -38.626 -0.453) 40.143 11.973 ( -12.060 -14.471 0.723) 18.852 12.398 ( -1.943 11.914 1.316) 12.142 12.492 ( -3.769 4.420 -0.351) 5.819 13.282 ( 5.128 -7.619 -0.434) 9.194 14.997 ( -6.750 3.777 -0.100) 7.735 15.379 ( 7.441 20.596 3.482) 22.174 15.993 ( -1.691 24.991 -2.890) 25.214======================= Grid point 370 (74/84) =======================q-point: ( 0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( 0.054 1.371 0.307) 1.406 2.061 ( 0.617 13.074 -0.164) 13.090 2.226 ( 2.349 4.112 -0.904) 4.821 2.386 ( 13.116 6.428 0.952) 14.637 2.569 ( -1.801 9.612 -0.851) 9.816 2.811 ( 1.584 3.320 -0.083) 3.679 2.841 ( -2.775 11.293 -0.532) 11.641 2.951 ( -1.204 11.774 0.606) 11.851 3.123 ( -0.285 -3.489 0.159) 3.504 4.356 ( 3.420 13.780 -2.036) 14.343 4.718 ( 2.077 -5.781 0.574) 6.170 4.827 ( 3.611 2.386 -0.106) 4.330 7.622 ( -6.776 -2.446 -2.446) 7.608 9.198 ( 12.061 -42.079 0.216) 43.774 9.558 ( 10.741 -35.723 0.263) 37.303 10.135 ( -6.300 -45.876 -1.201) 46.322 11.567 ( -5.584 -46.890 0.095) 47.221 11.795 ( -4.907 -20.301 0.462) 20.891 12.381 ( -0.280 20.124 0.837) 20.144 12.412 ( -2.709 2.544 0.211) 3.722 13.367 ( 2.513 -9.689 -0.319) 10.014 14.904 ( -2.449 8.065 -0.589) 8.449 15.480 ( 2.565 20.788 3.852) 21.297 15.963 ( -0.972 26.155 -2.384) 26.282======================= Grid point 380 (75/84) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( 15.867 15.867 -0.328) 22.441 1.742 ( 12.507 12.507 3.656) 18.061 1.961 ( 0.586 0.586 0.489) 0.962 2.160 ( 8.239 8.239 -5.335) 12.815 2.413 ( 5.468 5.468 0.535) 7.752 2.736 ( -0.107 -0.107 -0.350) 0.382 2.773 ( 11.637 11.637 0.775) 16.475 2.905 ( 4.574 4.574 7.332) 9.778 3.103 ( 6.251 6.251 -8.591) 12.327 4.174 ( 12.646 12.646 0.334) 17.887 4.228 ( 11.157 11.157 -0.378) 15.783 4.726 ( -6.108 -6.108 1.170) 8.718 7.801 ( -13.219 -13.219 0.072) 18.694 8.106 ( -3.914 -3.914 0.962) 5.618 8.438 ( -14.730 -14.730 0.738) 20.844 10.146 ( -7.810 -7.810 0.862) 11.078 11.817 ( -22.529 -22.529 -1.139) 31.881 12.354 ( -22.704 -22.704 0.278) 32.109 12.443 ( 10.832 10.832 5.184) 16.172 12.551 ( 10.101 10.101 -4.736) 15.049 13.135 ( -7.675 -7.675 0.461) 10.865 15.230 ( -2.998 -2.998 1.373) 4.456 15.283 ( 14.045 14.045 1.977) 19.961 16.243 ( 10.834 10.834 -4.889) 16.083======================= Grid point 381 (76/84) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.896 ( 17.905 13.934 0.018) 22.688 1.966 ( 0.732 1.877 0.344) 2.044 2.017 ( 13.213 9.217 2.787) 16.350 2.266 ( 3.387 12.034 -3.880) 13.090 2.561 ( 8.017 0.959 -0.106) 8.075 2.735 ( 0.713 -0.601 -1.054) 1.408 2.950 ( 5.575 10.400 3.672) 12.358 3.034 ( 8.280 5.535 2.342) 10.232 3.188 ( 2.302 7.462 -5.724) 9.682 4.358 ( 9.039 16.216 -0.275) 18.567 4.523 ( 14.449 6.158 -0.017) 15.707 4.608 ( -4.944 -4.125 0.833) 6.492 7.697 ( 0.736 -33.962 -0.274) 33.971 8.106 ( -15.144 -11.002 0.844) 18.737 8.189 ( 10.766 -21.003 0.297) 23.603 9.978 ( -9.754 -15.586 -0.029) 18.387 11.385 ( -20.871 -29.598 -0.636) 36.222 11.886 ( -23.122 -26.861 0.282) 35.443 12.598 ( 5.005 10.616 3.259) 12.180 12.667 ( -0.582 7.154 -2.434) 7.580 13.035 ( -0.901 -10.977 -0.039) 11.014 15.148 ( -3.489 0.560 0.141) 3.536 15.560 ( 12.150 16.804 2.317) 20.866 16.382 ( 3.700 14.421 -3.047) 15.196======================= Grid point 382 (77/84) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.971 ( 0.142 1.735 0.380) 1.782 2.232 ( 10.867 10.235 1.963) 15.056 2.259 ( 14.638 11.387 0.017) 18.546 2.319 ( 2.264 12.499 -2.627) 12.971 2.688 ( 4.342 3.226 -0.143) 5.411 2.768 ( 2.276 -0.031 -1.890) 2.958 3.022 ( 1.791 1.783 3.203) 4.080 3.169 ( 4.392 14.871 0.809) 15.527 3.208 ( 0.165 8.785 -3.109) 9.321 4.524 ( 6.004 11.222 0.464) 12.736 4.562 ( 1.529 -2.173 -0.469) 2.698 4.767 ( 9.718 5.439 -0.010) 11.137 7.584 ( -13.420 -31.723 -0.645) 34.451 8.091 ( 15.868 -22.461 0.194) 27.501 8.506 ( 18.903 -31.642 0.296) 36.860 9.709 ( -18.413 -23.648 -0.669) 29.979 10.994 ( -18.214 -35.261 -0.023) 39.688 11.488 ( -15.737 -30.378 0.438) 34.215 12.524 ( -8.871 -1.199 -0.146) 8.953 12.696 ( 2.875 13.535 1.297) 13.898 13.069 ( 2.427 -13.902 -0.472) 14.120 15.101 ( -1.246 6.598 -0.416) 6.728 15.755 ( 7.466 16.705 2.310) 18.442 16.414 ( 0.183 17.027 -2.020) 17.147======================= Grid point 383 (78/84) =======================q-point: ( 0.46 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.973 ( 0.059 1.908 0.321) 1.936 2.326 ( 1.180 12.865 -0.023) 12.919 2.368 ( 2.111 9.793 -0.845) 10.054 2.547 ( 10.929 9.778 0.470) 14.673 2.725 ( -0.887 6.753 -1.061) 6.893 2.805 ( 1.091 0.396 -1.586) 1.965 3.020 ( -1.325 -2.361 2.308) 3.558 3.200 ( -0.067 13.144 -0.475) 13.152 3.221 ( 0.771 16.826 -0.574) 16.853 4.572 ( 1.377 -6.271 1.530) 6.600 4.647 ( 2.988 12.536 -1.724) 13.002 4.899 ( 3.409 4.941 0.009) 6.003 7.364 ( -6.408 -26.994 -0.878) 27.758 8.529 ( 23.546 -23.232 -0.157) 33.078 8.836 ( 10.999 -35.725 0.115) 37.380 9.261 ( -23.627 -37.902 -1.000) 44.675 10.702 ( -9.270 -38.654 0.516) 39.753 11.286 ( -4.788 -30.728 0.621) 31.105 12.379 ( -4.359 -5.040 -0.087) 6.664 12.734 ( 0.926 14.469 1.058) 14.537 13.101 ( 0.797 -16.814 -0.456) 16.839 15.090 ( -0.129 10.285 -0.742) 10.313 15.854 ( 2.493 16.409 2.418) 16.773 16.409 ( -0.318 18.406 -1.620) 18.480======================= Grid point 394 (79/84) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 0.937 0.937 0.365) 1.374 2.195 ( 15.823 15.823 0.297) 22.379 2.243 ( 12.265 12.265 2.875) 17.582 2.467 ( 7.200 7.200 -4.465) 11.119 2.604 ( 4.453 4.453 -0.038) 6.297 2.741 ( 1.321 1.321 -1.163) 2.200 3.039 ( 2.673 2.673 3.079) 4.875 3.257 ( 12.336 12.336 1.080) 17.479 3.301 ( 3.710 3.710 -3.519) 6.317 4.516 ( -4.725 -4.725 0.987) 6.755 4.641 ( 10.586 10.586 0.083) 14.971 4.686 ( 10.862 10.862 -0.472) 15.369 7.170 ( -19.718 -19.718 -0.395) 27.888 7.855 ( -11.930 -11.930 0.072) 16.871 7.938 ( -3.993 -3.993 0.365) 5.659 9.710 ( -12.668 -12.668 0.525) 17.922 10.833 ( -25.669 -25.669 -0.081) 36.302 11.314 ( -29.121 -29.121 -0.042) 41.184 12.693 ( -3.661 -3.661 -0.328) 5.188 12.802 ( -9.479 -9.479 0.184) 13.407 12.807 ( 6.829 6.829 0.921) 9.701 15.182 ( 2.770 2.770 -0.343) 3.933 15.846 ( 11.953 11.953 1.688) 16.988 16.587 ( 6.774 6.774 -1.967) 9.779======================= Grid point 395 (80/84) =======================q-point: ( 0.38 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 0.576 1.608 0.413) 1.757 2.456 ( 8.638 11.687 2.528) 14.751 2.505 ( 13.262 12.952 -0.410) 18.542 2.557 ( 4.286 11.086 -2.115) 12.072 2.728 ( 6.344 1.396 -1.081) 6.585 2.784 ( 2.789 1.818 -1.100) 3.506 3.072 ( 0.174 4.213 1.635) 4.523 3.346 ( 1.250 5.046 -1.888) 5.531 3.476 ( 9.135 14.209 0.900) 16.916 4.434 ( -2.954 -5.929 0.759) 6.667 4.806 ( 6.913 12.226 -0.278) 14.048 4.897 ( 8.829 7.464 -0.108) 11.561 6.851 ( -13.772 -35.942 -0.066) 38.490 7.775 ( 6.628 -12.798 -0.615) 14.425 8.001 ( 8.732 -18.508 0.122) 20.464 9.383 ( -22.517 -10.019 0.620) 24.653 10.378 ( -19.853 -26.300 0.506) 32.955 10.814 ( -19.082 -36.590 0.151) 41.267 12.453 ( -14.260 -5.316 -0.437) 15.225 12.736 ( -1.458 -18.908 -0.370) 18.967 12.913 ( 3.767 8.204 1.394) 9.135 15.245 ( 3.123 7.389 -0.789) 8.061 16.033 ( 6.922 11.271 1.364) 13.297 16.671 ( 2.230 9.247 -1.294) 9.599======================= Grid point 396 (81/84) =======================q-point: ( 0.46 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.013 ( 0.194 1.967 0.416) 2.020 2.561 ( 1.965 10.847 0.159) 11.024 2.587 ( 1.600 11.375 -0.461) 11.497 2.766 ( 8.840 11.934 0.393) 14.857 2.818 ( 2.418 2.149 -1.196) 3.448 2.832 ( 1.460 2.112 -0.770) 2.680 3.040 ( -2.784 5.447 1.068) 6.210 3.361 ( 0.327 5.817 -1.141) 5.936 3.596 ( 2.847 17.357 0.591) 17.599 4.407 ( -0.172 -8.783 0.641) 8.808 4.907 ( 2.799 12.069 -0.374) 12.395 5.017 ( 3.086 6.696 -0.017) 7.373 6.639 ( -6.210 -40.985 0.194) 41.453 8.114 ( 24.607 -21.146 -1.005) 32.460 8.187 ( 6.920 -28.804 -0.138) 29.624 8.821 ( -30.734 -6.300 0.240) 31.374 10.079 ( -8.794 -23.367 0.982) 24.986 10.586 ( -4.892 -39.372 0.759) 39.682 12.233 ( -6.395 -8.929 -0.399) 10.990 12.713 ( -0.701 -21.785 -0.549) 21.803 12.961 ( 1.139 8.598 1.348) 8.777 15.292 ( 1.324 9.549 -1.048) 9.697 16.123 ( 2.241 10.752 1.257) 11.055 16.694 ( 0.396 10.598 -0.996) 10.652======================= Grid point 408 (82/84) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 1.101 1.101 0.482) 1.630 2.659 ( 7.836 7.836 2.817) 11.434 2.727 ( 5.939 5.939 -3.495) 9.097 2.737 ( 6.633 6.633 -0.333) 9.386 2.805 ( 9.563 9.563 0.642) 13.540 2.835 ( 3.210 3.210 -0.744) 4.600 3.160 ( 3.559 3.559 1.306) 5.200 3.416 ( 2.294 2.294 -1.527) 3.586 3.722 ( 10.669 10.669 0.566) 15.100 4.324 ( -4.982 -4.982 0.478) 7.062 5.003 ( 7.610 7.610 -0.055) 10.763 5.049 ( 7.096 7.096 -0.120) 10.037 6.236 ( -25.424 -25.424 0.320) 35.956 7.642 ( 1.504 1.504 -1.166) 2.426 7.767 ( -5.921 -5.921 -0.247) 8.377 9.206 ( -11.952 -11.952 1.829) 17.002 9.966 ( -15.072 -15.072 1.122) 21.345 10.115 ( -30.050 -30.050 -0.124) 42.498 12.320 ( -12.001 -12.001 -0.811) 16.991 12.371 ( -11.929 -11.929 -0.252) 16.873 13.034 ( 4.161 4.161 1.535) 6.081 15.377 ( 5.555 5.555 -1.152) 7.940 16.205 ( 6.237 6.237 0.741) 8.851 16.798 ( 3.954 3.954 -0.804) 5.649======================= Grid point 409 (83/84) =======================q-point: ( 0.46 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( 0.385 1.441 0.517) 1.578 2.745 ( 1.441 7.466 -0.126) 7.605 2.787 ( 1.952 7.677 1.236) 8.017 2.844 ( 2.785 1.796 -1.970) 3.855 2.883 ( 1.590 2.662 0.040) 3.101 3.002 ( 7.032 11.190 0.563) 13.228 3.188 ( -0.546 7.703 1.429) 7.853 3.446 ( 0.744 3.022 -1.425) 3.423 3.887 ( 5.077 11.700 0.088) 12.754 4.245 ( -2.582 -7.001 0.143) 7.463 5.111 ( 3.038 8.306 -0.033) 8.844 5.149 ( 2.583 6.070 -0.005) 6.597 5.876 ( -9.735 -33.609 0.616) 34.996 7.715 ( -0.514 -18.367 -0.408) 18.378 7.831 ( 13.353 -4.550 -1.688) 14.208 8.823 ( -21.029 2.903 1.707) 21.297 9.753 ( -6.028 -35.720 1.923) 36.276 9.787 ( -4.770 -14.046 0.272) 14.837 12.056 ( -8.266 -8.140 -0.566) 11.615 12.272 ( -2.213 -21.280 -0.588) 21.403 13.086 ( 1.235 4.288 1.551) 4.725 15.454 ( 2.036 6.538 -1.375) 6.985 16.286 ( 1.965 5.791 0.448) 6.132 16.844 ( 1.008 4.924 -0.572) 5.059======================= Grid point 422 (84/84) =======================q-point: ( 0.46 0.46 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.067 ( 0.522 0.522 0.573) 0.934 2.845 ( 2.146 2.146 0.167) 3.039 2.853 ( 1.342 1.342 -0.085) 1.900 2.912 ( 2.572 2.572 0.069) 3.638 2.925 ( 1.289 1.289 0.219) 1.836 3.178 ( 5.420 5.420 0.809) 7.708 3.298 ( 2.778 2.778 2.118) 4.464 3.487 ( 1.110 1.110 -1.984) 2.530 4.055 ( 5.218 5.218 -0.438) 7.392 4.144 ( -3.276 -3.276 -0.376) 4.648 5.228 ( 3.243 3.243 0.076) 4.587 5.237 ( 2.374 2.374 0.083) 3.358 5.388 ( -13.677 -13.677 0.772) 19.357 7.467 ( -6.376 -6.376 -0.666) 9.042 7.935 ( 11.145 11.145 -2.259) 15.923 8.842 ( -5.290 -5.290 2.550) 7.904 9.039 ( -21.273 -21.273 1.494) 30.122 9.729 ( 0.109 0.109 1.290) 1.299 11.932 ( -5.828 -5.828 -0.645) 8.267 11.948 ( -7.245 -7.245 -0.564) 10.261 13.140 ( 1.265 1.265 1.644) 2.430 15.543 ( 2.304 2.304 -1.580) 3.622 16.359 ( 1.794 1.794 0.041) 2.537 16.904 ( 1.358 1.358 -0.368) 1.956=================== 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 10.0 905.362 905.362 337.696 0.000 0.000 0.000 3/20280 20.0 287.941 287.941 43.556 0.000 -0.000 0.000 3/20280 30.0 155.438 155.438 19.124 0.000 -0.000 0.000 3/20280 40.0 101.778 101.778 12.137 0.000 -0.000 0.000 3/20280 50.0 74.590 74.590 8.867 0.000 -0.000 0.000 3/20280 60.0 58.329 58.329 6.946 0.000 -0.000 0.000 3/20280 70.0 47.496 47.496 5.673 0.000 -0.000 0.000 3/20280 80.0 39.778 39.778 4.768 0.000 -0.000 0.000 3/20280 90.0 34.035 34.035 4.094 0.000 -0.000 0.000 3/20280 100.0 29.631 29.631 3.577 0.000 -0.000 0.000 3/20280 110.0 26.171 26.171 3.169 0.000 -0.000 0.000 3/20280 120.0 23.399 23.399 2.841 0.000 -0.000 0.000 3/20280 130.0 21.140 21.140 2.573 0.000 -0.000 0.000 3/20280 140.0 19.270 19.270 2.350 0.000 -0.000 0.000 3/20280 150.0 17.701 17.701 2.162 0.000 -0.000 0.000 3/20280 160.0 16.368 16.368 2.003 0.000 -0.000 0.000 3/20280 170.0 15.223 15.223 1.865 0.000 -0.000 0.000 3/20280 180.0 14.230 14.230 1.746 0.000 -0.000 0.000 3/20280 190.0 13.360 13.360 1.641 0.000 -0.000 0.000 3/20280 200.0 12.593 12.593 1.548 0.000 -0.000 0.000 3/20280 210.0 11.911 11.911 1.466 0.000 -0.000 0.000 3/20280 220.0 11.301 11.301 1.392 0.000 -0.000 0.000 3/20280 230.0 10.753 10.753 1.325 0.000 -0.000 0.000 3/20280 240.0 10.256 10.256 1.265 0.000 -0.000 0.000 3/20280 250.0 9.804 9.804 1.210 0.000 -0.000 0.000 3/20280 260.0 9.392 9.392 1.160 0.000 -0.000 0.000 3/20280 270.0 9.014 9.014 1.114 0.000 -0.000 0.000 3/20280 280.0 8.666 8.666 1.071 0.000 -0.000 0.000 3/20280 290.0 8.344 8.344 1.032 0.000 -0.000 0.000 3/20280 300.0 8.046 8.046 0.995 0.000 -0.000 0.000 3/20280 310.0 7.769 7.769 0.961 0.000 -0.000 0.000 3/20280 320.0 7.511 7.511 0.930 0.000 -0.000 0.000 3/20280 330.0 7.270 7.270 0.900 0.000 -0.000 0.000 3/20280 340.0 7.044 7.044 0.873 0.000 -0.000 0.000 3/20280 350.0 6.832 6.832 0.847 0.000 -0.000 0.000 3/20280 360.0 6.633 6.633 0.822 0.000 -0.000 0.000 3/20280 370.0 6.445 6.445 0.799 0.000 -0.000 0.000 3/20280 380.0 6.268 6.268 0.777 0.000 -0.000 0.000 3/20280 390.0 6.101 6.101 0.757 0.000 -0.000 0.000 3/20280 400.0 5.942 5.942 0.737 0.000 -0.000 0.000 3/20280 410.0 5.791 5.791 0.719 0.000 -0.000 0.000 3/20280 420.0 5.648 5.648 0.701 0.000 -0.000 0.000 3/20280 430.0 5.513 5.513 0.684 0.000 -0.000 0.000 3/20280 440.0 5.383 5.383 0.668 0.000 -0.000 0.000 3/20280 450.0 5.260 5.260 0.653 0.000 -0.000 0.000 3/20280 460.0 5.142 5.142 0.638 0.000 -0.000 0.000 3/20280 470.0 5.029 5.029 0.625 0.000 -0.000 0.000 3/20280 480.0 4.922 4.922 0.611 0.000 -0.000 0.000 3/20280 490.0 4.818 4.818 0.599 0.000 -0.000 0.000 3/20280 500.0 4.720 4.720 0.586 0.000 -0.000 0.000 3/20280 510.0 4.625 4.625 0.575 0.000 -0.000 0.000 3/20280 520.0 4.534 4.534 0.563 0.000 -0.000 0.000 3/20280 530.0 4.446 4.446 0.553 0.000 -0.000 0.000 3/20280 540.0 4.362 4.362 0.542 0.000 -0.000 0.000 3/20280 550.0 4.281 4.281 0.532 0.000 -0.000 0.000 3/20280 560.0 4.203 4.203 0.522 0.000 -0.000 0.000 3/20280 570.0 4.128 4.128 0.513 0.000 -0.000 0.000 3/20280 580.0 4.055 4.055 0.504 0.000 -0.000 0.000 3/20280 590.0 3.985 3.985 0.495 0.000 -0.000 0.000 3/20280 600.0 3.918 3.918 0.487 0.000 -0.000 0.000 3/20280 610.0 3.853 3.853 0.479 0.000 -0.000 0.000 3/20280 620.0 3.789 3.789 0.471 0.000 -0.000 0.000 3/20280 630.0 3.728 3.728 0.464 0.000 -0.000 0.000 3/20280 640.0 3.669 3.669 0.456 0.000 -0.000 0.000 3/20280 650.0 3.612 3.612 0.449 0.000 -0.000 0.000 3/20280 660.0 3.556 3.556 0.442 0.000 -0.000 0.000 3/20280 670.0 3.502 3.502 0.436 0.000 -0.000 0.000 3/20280 680.0 3.450 3.450 0.429 0.000 -0.000 0.000 3/20280 690.0 3.400 3.400 0.423 0.000 -0.000 0.000 3/20280 700.0 3.350 3.350 0.417 0.000 -0.000 0.000 3/20280 710.0 3.303 3.303 0.411 0.000 -0.000 0.000 3/20280 720.0 3.256 3.256 0.405 0.000 -0.000 0.000 3/20280 730.0 3.211 3.211 0.399 0.000 -0.000 0.000 3/20280 740.0 3.167 3.167 0.394 0.000 -0.000 0.000 3/20280 750.0 3.124 3.124 0.389 0.000 -0.000 0.000 3/20280 760.0 3.083 3.083 0.384 0.000 -0.000 0.000 3/20280 770.0 3.042 3.042 0.379 0.000 -0.000 0.000 3/20280 780.0 3.003 3.003 0.374 0.000 -0.000 0.000 3/20280 790.0 2.965 2.965 0.369 0.000 -0.000 0.000 3/20280 800.0 2.927 2.927 0.364 0.000 -0.000 0.000 3/20280 810.0 2.891 2.891 0.360 0.000 -0.000 0.000 3/20280 820.0 2.855 2.855 0.355 0.000 -0.000 0.000 3/20280 830.0 2.820 2.820 0.351 0.000 -0.000 0.000 3/20280 840.0 2.787 2.787 0.347 0.000 -0.000 0.000 3/20280 850.0 2.754 2.754 0.343 0.000 -0.000 0.000 3/20280 860.0 2.721 2.721 0.339 0.000 -0.000 0.000 3/20280 870.0 2.690 2.690 0.335 0.000 -0.000 0.000 3/20280 880.0 2.659 2.659 0.331 0.000 -0.000 0.000 3/20280 890.0 2.629 2.629 0.327 0.000 -0.000 0.000 3/20280 900.0 2.599 2.599 0.324 0.000 -0.000 0.000 3/20280 910.0 2.571 2.571 0.320 0.000 -0.000 0.000 3/20280 920.0 2.542 2.542 0.316 0.000 -0.000 0.000 3/20280 930.0 2.515 2.515 0.313 0.000 -0.000 0.000 3/20280 940.0 2.488 2.488 0.310 0.000 -0.000 0.000 3/20280 950.0 2.462 2.462 0.306 0.000 -0.000 0.000 3/20280 960.0 2.436 2.436 0.303 0.000 -0.000 0.000 3/20280 970.0 2.410 2.410 0.300 0.000 -0.000 0.000 3/20280 980.0 2.386 2.386 0.297 0.000 -0.000 0.000 3/20280 990.0 2.361 2.361 0.294 0.000 -0.000 0.000 3/20280 1000.0 2.338 2.338 0.291 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 10:51:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|