# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5aa33d11-bb38-4f23-bf74-970b7f324e5a/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 TbBi2ClO4 / P4/mmm (123) / materials id 547125](https://mdr.nims.go.jp/datasets/2070414f-4739-41c0-a44a-152301db080b) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:46:34]-------------------------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 3.854456379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.854456379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.837792210000000Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.15575558156721 15.999 2 O 0.50000000000000 0.00000000000000 0.15575558156721 15.999 3 O 0.50000000000000 0.00000000000000 0.84424441843279 15.999 4 O 0.00000000000000 0.50000000000000 0.84424441843279 15.999 *5 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 *6 Bi 0.50000000000000 0.50000000000000 0.28276743201285 208.980 7 Bi 0.50000000000000 0.50000000000000 0.71723256798715 208.980 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.854456379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.854456379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.837792210000000Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.15575558156721 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.15575558156721 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.84424441843279 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.84424441843279 15.999 > 4 *5 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.28276743201285 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.71723256798715 208.980 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.563369139999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.563369139999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.675584420000000Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.07787779078361 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07787779078361 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07787779078361 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07787779078361 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07787779078361 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07787779078361 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07787779078361 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07787779078361 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07787779078361 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57787779078361 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57787779078361 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57787779078361 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57787779078361 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57787779078361 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57787779078361 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57787779078361 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57787779078361 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57787779078361 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07787779078361 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.07787779078361 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.07787779078361 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.07787779078361 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.07787779078361 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.07787779078361 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.07787779078361 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.07787779078361 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.07787779078361 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.57787779078361 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.57787779078361 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.57787779078361 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.57787779078361 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.57787779078361 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.57787779078361 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.57787779078361 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.57787779078361 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.57787779078361 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.42212220921639 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.42212220921639 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.42212220921639 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.42212220921639 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.42212220921639 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.42212220921639 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.42212220921639 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.42212220921639 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.42212220921639 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.92212220921639 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.92212220921639 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.92212220921639 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.92212220921639 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.92212220921639 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.92212220921639 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.92212220921639 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.92212220921639 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.92212220921639 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.42212220921639 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.42212220921639 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.42212220921639 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.42212220921639 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.42212220921639 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.42212220921639 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.42212220921639 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.42212220921639 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42212220921639 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.92212220921639 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.92212220921639 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.92212220921639 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.92212220921639 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.92212220921639 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.92212220921639 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.92212220921639 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.92212220921639 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.92212220921639 15.999 > 4 *73 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 5 74 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 5 75 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 5 76 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 5 77 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 5 78 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 5 79 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 5 80 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 5 81 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 5 82 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 5 83 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 5 84 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 5 85 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 5 86 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 5 87 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 5 88 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 5 89 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 5 90 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.14138371600642 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.14138371600642 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.14138371600642 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.14138371600642 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.14138371600642 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.14138371600642 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.14138371600642 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.14138371600642 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.14138371600642 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.64138371600642 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.64138371600642 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.64138371600642 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.64138371600642 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.64138371600642 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.64138371600642 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.64138371600642 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.64138371600642 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.64138371600642 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.35861628399358 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.35861628399358 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.35861628399358 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.35861628399358 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.35861628399358 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.35861628399358 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.35861628399358 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.35861628399358 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.35861628399358 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.85861628399358 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.85861628399358 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.85861628399358 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.85861628399358 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.85861628399358 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.85861628399358 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.85861628399358 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.85861628399358 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.85861628399358 208.980 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.0790846 0.0000000 0.0000000 0.0000000 6.0790846 0.0000000 0.0000000 0.0000000 5.5966561-------------------------- Born effective charges -------------------------- 1 O -3.7650512 0.0000000 0.0000000 0.0000000 -2.1440347 0.0000000 0.0000000 0.0000000 -2.1743360 2 O -2.1440347 0.0000000 0.0000000 0.0000000 -3.7650512 0.0000000 0.0000000 0.0000000 -2.1743360 3 O -2.1440347 0.0000000 0.0000000 0.0000000 -3.7650512 0.0000000 0.0000000 0.0000000 -2.1743360 4 O -3.7650512 0.0000000 0.0000000 0.0000000 -2.1440347 0.0000000 0.0000000 0.0000000 -2.1743360 5 Tb 3.7316801 0.0000000 0.0000000 0.0000000 3.7316801 0.0000000 0.0000000 0.0000000 5.3269949 6 Bi 5.0329662 0.0000000 0.0000000 0.0000000 5.0329662 0.0000000 0.0000000 0.0000000 2.5597621 7 Bi 5.0329662 0.0000000 0.0000000 0.0000000 5.0329662 0.0000000 0.0000000 0.0000000 2.5597621 8 Cl -1.9794406 0.0000000 0.0000000 0.0000000 -1.9794406 0.0000000 0.0000000 0.0000000 -1.7491748----------------------------------------------------------------------------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: 0.367Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.378--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:46:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:46:39]-------------------------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 3.854456379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.854456379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.837792210000000Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.15575558156721 15.999 2 O 0.50000000000000 0.00000000000000 0.15575558156721 15.999 3 O 0.50000000000000 0.00000000000000 0.84424441843279 15.999 4 O 0.00000000000000 0.50000000000000 0.84424441843279 15.999 5 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 6 Bi 0.50000000000000 0.50000000000000 0.28276743201285 208.980 7 Bi 0.50000000000000 0.50000000000000 0.71723256798715 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 11.563369139999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.563369139999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.675584420000000Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07787779078361 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07787779078361 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07787779078361 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07787779078361 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07787779078361 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07787779078361 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07787779078361 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07787779078361 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07787779078361 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57787779078361 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57787779078361 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57787779078361 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57787779078361 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57787779078361 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57787779078361 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57787779078361 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57787779078361 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57787779078361 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07787779078361 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07787779078361 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07787779078361 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07787779078361 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07787779078361 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07787779078361 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07787779078361 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07787779078361 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07787779078361 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57787779078361 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57787779078361 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57787779078361 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57787779078361 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57787779078361 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57787779078361 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57787779078361 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57787779078361 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57787779078361 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42212220921639 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42212220921639 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42212220921639 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42212220921639 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42212220921639 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42212220921639 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42212220921639 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42212220921639 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42212220921639 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92212220921639 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92212220921639 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92212220921639 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92212220921639 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92212220921639 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92212220921639 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92212220921639 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92212220921639 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92212220921639 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42212220921639 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42212220921639 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42212220921639 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42212220921639 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42212220921639 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42212220921639 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42212220921639 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42212220921639 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42212220921639 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92212220921639 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92212220921639 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92212220921639 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92212220921639 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92212220921639 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92212220921639 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92212220921639 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92212220921639 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92212220921639 15.999 > 55 73 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 73 74 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 73 75 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 73 76 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 73 77 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 73 78 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 73 79 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 73 80 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 73 81 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 73 82 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 73 83 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 73 84 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 73 85 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 73 86 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 73 87 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 73 88 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 73 89 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 73 90 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14138371600642 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14138371600642 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14138371600642 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14138371600642 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14138371600642 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14138371600642 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14138371600642 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14138371600642 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14138371600642 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64138371600642 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64138371600642 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64138371600642 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64138371600642 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64138371600642 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64138371600642 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64138371600642 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64138371600642 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64138371600642 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.35861628399358 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.35861628399358 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.35861628399358 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.35861628399358 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.35861628399358 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.35861628399358 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.35861628399358 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.35861628399358 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.35861628399358 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.85861628399358 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.85861628399358 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.85861628399358 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.85861628399358 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.85861628399358 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.85861628399358 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.85861628399358 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.85861628399358 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.85861628399358 208.980 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.0790846 0.0000000 0.0000000 0.0000000 6.0790846 0.0000000 0.0000000 0.0000000 5.5966561-------------------------- Born effective charges -------------------------- 1 O -3.7650512 0.0000000 0.0000000 0.0000000 -2.1440347 0.0000000 0.0000000 0.0000000 -2.1743360 2 O -2.1440347 0.0000000 0.0000000 0.0000000 -3.7650512 0.0000000 0.0000000 0.0000000 -2.1743360 3 O -2.1440347 0.0000000 0.0000000 0.0000000 -3.7650512 0.0000000 0.0000000 0.0000000 -2.1743360 4 O -3.7650512 0.0000000 0.0000000 0.0000000 -2.1440347 0.0000000 0.0000000 0.0000000 -2.1743360 5 Tb 3.7316801 0.0000000 0.0000000 0.0000000 3.7316801 0.0000000 0.0000000 0.0000000 5.3269949 6 Bi 5.0329662 0.0000000 0.0000000 0.0000000 5.0329662 0.0000000 0.0000000 0.0000000 2.5597621 7 Bi 5.0329662 0.0000000 0.0000000 0.0000000 5.0329662 0.0000000 0.0000000 0.0000000 2.5597621 8 Cl -1.9794406 0.0000000 0.0000000 0.0000000 -1.9794406 0.0000000 0.0000000 0.0000000 -1.7491748----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 91, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 127, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy)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 10:46:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:46:49]-------------------------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 3.854456379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.854456379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.837792210000000Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.15575558156721 15.999 2 O 0.50000000000000 0.00000000000000 0.15575558156721 15.999 3 O 0.50000000000000 0.00000000000000 0.84424441843279 15.999 4 O 0.00000000000000 0.50000000000000 0.84424441843279 15.999 5 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 6 Bi 0.50000000000000 0.50000000000000 0.28276743201285 208.980 7 Bi 0.50000000000000 0.50000000000000 0.71723256798715 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 11.563369139999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.563369139999997 0.000000000000000 c 0.000000000000000 0.000000000000000 17.675584420000000Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.07787779078361 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.07787779078361 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.07787779078361 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.07787779078361 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.07787779078361 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.07787779078361 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.07787779078361 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.07787779078361 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.07787779078361 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.57787779078361 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.57787779078361 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.57787779078361 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.57787779078361 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.57787779078361 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.57787779078361 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.57787779078361 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.57787779078361 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.57787779078361 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07787779078361 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07787779078361 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07787779078361 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07787779078361 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07787779078361 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07787779078361 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07787779078361 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07787779078361 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07787779078361 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57787779078361 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57787779078361 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57787779078361 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57787779078361 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57787779078361 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57787779078361 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57787779078361 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57787779078361 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57787779078361 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42212220921639 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42212220921639 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42212220921639 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42212220921639 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42212220921639 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42212220921639 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42212220921639 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42212220921639 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42212220921639 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92212220921639 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92212220921639 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92212220921639 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92212220921639 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92212220921639 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92212220921639 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92212220921639 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92212220921639 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92212220921639 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42212220921639 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42212220921639 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42212220921639 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42212220921639 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42212220921639 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42212220921639 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42212220921639 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42212220921639 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42212220921639 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92212220921639 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92212220921639 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92212220921639 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92212220921639 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92212220921639 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92212220921639 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92212220921639 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92212220921639 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92212220921639 15.999 > 55 73 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 73 74 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 73 75 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 73 76 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 73 77 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 73 78 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 73 79 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 73 80 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 73 81 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 73 82 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 73 83 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 73 84 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 73 85 Tb 0.00000000000000 0.33333333333333 0.50000000000000 158.925 > 73 86 Tb 0.33333333333333 0.33333333333333 0.50000000000000 158.925 > 73 87 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 73 88 Tb 0.00000000000000 0.66666666666667 0.50000000000000 158.925 > 73 89 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 73 90 Tb 0.66666666666667 0.66666666666667 0.50000000000000 158.925 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14138371600642 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14138371600642 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14138371600642 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14138371600642 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14138371600642 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14138371600642 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14138371600642 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14138371600642 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14138371600642 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64138371600642 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64138371600642 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64138371600642 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64138371600642 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64138371600642 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64138371600642 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64138371600642 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64138371600642 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64138371600642 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.35861628399358 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.35861628399358 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.35861628399358 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.35861628399358 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.35861628399358 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.35861628399358 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.35861628399358 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.35861628399358 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.35861628399358 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.85861628399358 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.85861628399358 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.85861628399358 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.85861628399358 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.85861628399358 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.85861628399358 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.85861628399358 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.85861628399358 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.85861628399358 208.980 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.0790846 0.0000000 0.0000000 0.0000000 6.0790846 0.0000000 0.0000000 0.0000000 5.5966561-------------------------- Born effective charges -------------------------- 1 O -3.7650512 0.0000000 0.0000000 0.0000000 -2.1440347 0.0000000 0.0000000 0.0000000 -2.1743360 2 O -2.1440347 0.0000000 0.0000000 0.0000000 -3.7650512 0.0000000 0.0000000 0.0000000 -2.1743360 3 O -2.1440347 0.0000000 0.0000000 0.0000000 -3.7650512 0.0000000 0.0000000 0.0000000 -2.1743360 4 O -3.7650512 0.0000000 0.0000000 0.0000000 -2.1440347 0.0000000 0.0000000 0.0000000 -2.1743360 5 Tb 3.7316801 0.0000000 0.0000000 0.0000000 3.7316801 0.0000000 0.0000000 0.0000000 5.3269949 6 Bi 5.0329662 0.0000000 0.0000000 0.0000000 5.0329662 0.0000000 0.0000000 0.0000000 2.5597621 7 Bi 5.0329662 0.0000000 0.0000000 0.0000000 5.0329662 0.0000000 0.0000000 0.0000000 2.5597621 8 Cl -1.9794406 0.0000000 0.0000000 0.0000000 -1.9794406 0.0000000 0.0000000 0.0000000 -1.7491748----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 6 ]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: 0.82, Number of G-points: 299, Lambda: 0.21Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/112) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 112Calculating 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 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 9.145 ( 0.000 0.000 0.000) 0.000 9.145 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 12.683 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 14.039 ( 0.000 0.000 0.000) 0.000 14.039 ( 0.000 0.000 0.000) 0.000 14.072 ( 0.000 0.000 0.000) 0.000 14.072 ( 0.000 0.000 0.000) 0.000 16.266 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/112) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.285 ( 16.511 0.000 0.000) 16.511 0.618 ( 29.646 0.000 0.000) 29.646 0.907 ( 44.339 0.000 0.000) 44.339 1.772 ( 3.281 0.000 0.000) 3.281 1.892 ( 14.380 0.000 0.000) 14.380 2.827 ( 2.277 0.000 0.000) 2.277 3.249 ( -0.662 0.000 0.000) 0.662 3.276 ( -0.226 0.000 0.000) 0.226 3.289 ( 2.586 0.000 0.000) 2.586 3.615 ( 2.013 0.000 0.000) 2.013 3.808 ( 7.436 0.000 0.000) 7.436 5.796 ( -11.463 0.000 0.000) 11.463 8.782 ( 12.322 0.000 0.000) 12.322 9.270 ( 12.331 0.000 0.000) 12.331 9.280 ( 10.151 0.000 0.000) 10.151 9.642 ( 0.980 0.000 0.000) 0.980 12.286 ( 2.910 0.000 0.000) 2.910 12.632 ( -4.782 0.000 0.000) 4.782 12.984 ( -1.087 0.000 0.000) 1.087 14.014 ( -2.430 0.000 0.000) 2.430 14.032 ( -4.027 0.000 0.000) 4.027 14.134 ( 5.997 0.000 0.000) 5.997 16.163 ( -9.165 0.000 0.000) 9.165 16.459 ( -1.822 0.000 0.000) 1.822======================= Grid point 2 (3/112) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.656 ( 20.121 0.000 0.000) 20.121 1.162 ( 24.494 0.000 0.000) 24.494 1.744 ( 38.682 0.000 0.000) 38.682 1.856 ( 4.764 0.000 0.000) 4.764 2.256 ( 20.688 0.000 0.000) 20.688 2.889 ( 3.854 0.000 0.000) 3.854 3.230 ( -1.108 0.000 0.000) 1.108 3.272 ( -0.189 0.000 0.000) 0.189 3.332 ( 1.852 0.000 0.000) 1.852 3.668 ( 3.060 0.000 0.000) 3.060 4.043 ( 15.619 0.000 0.000) 15.619 5.515 ( -15.329 0.000 0.000) 15.329 9.132 ( 22.120 0.000 0.000) 22.120 9.308 ( -8.350 0.000 0.000) 8.350 9.623 ( 22.494 0.000 0.000) 22.494 9.852 ( 19.168 0.000 0.000) 19.168 12.352 ( 3.023 0.000 0.000) 3.023 12.509 ( -7.202 0.000 0.000) 7.202 12.971 ( 0.317 0.000 0.000) 0.317 13.911 ( -8.094 0.000 0.000) 8.094 13.942 ( -4.773 0.000 0.000) 4.773 14.295 ( 9.645 0.000 0.000) 9.645 15.934 ( -13.314 0.000 0.000) 13.314 16.377 ( -6.406 0.000 0.000) 6.406======================= Grid point 3 (4/112) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( 21.063 0.000 0.000) 21.063 1.589 ( 18.192 0.000 0.000) 18.192 1.950 ( 4.432 0.000 0.000) 4.432 2.399 ( 25.273 0.000 0.000) 25.273 2.666 ( 19.081 0.000 0.000) 19.081 2.971 ( 3.977 0.000 0.000) 3.977 3.209 ( -0.884 0.000 0.000) 0.884 3.268 ( -0.184 0.000 0.000) 0.184 3.397 ( 5.819 0.000 0.000) 5.819 3.737 ( 4.299 0.000 0.000) 4.299 4.394 ( 18.586 0.000 0.000) 18.586 5.230 ( -12.144 0.000 0.000) 12.144 9.042 ( -16.980 0.000 0.000) 16.980 9.635 ( 27.395 0.000 0.000) 27.395 10.144 ( 29.093 0.000 0.000) 29.093 10.263 ( 20.326 0.000 0.000) 20.326 12.356 ( -7.953 0.000 0.000) 7.953 12.383 ( -0.143 0.000 0.000) 0.143 13.018 ( 4.592 0.000 0.000) 4.592 13.708 ( -12.238 0.000 0.000) 12.238 13.825 ( -6.856 0.000 0.000) 6.856 14.500 ( 10.436 0.000 0.000) 10.436 15.648 ( -15.011 0.000 0.000) 15.011 16.214 ( -9.553 0.000 0.000) 9.553======================= Grid point 4 (5/112) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( 20.497 0.000 0.000) 20.497 1.891 ( 12.264 0.000 0.000) 12.264 2.027 ( 3.227 0.000 0.000) 3.227 2.710 ( 6.919 0.000 0.000) 6.919 2.962 ( 9.226 0.000 0.000) 9.226 3.032 ( 1.751 0.000 0.000) 1.751 3.206 ( 0.876 0.000 0.000) 0.876 3.271 ( 0.904 0.000 0.000) 0.904 3.549 ( 6.616 0.000 0.000) 6.616 3.890 ( 12.621 0.000 0.000) 12.621 4.751 ( 16.463 0.000 0.000) 16.463 5.064 ( -4.133 0.000 0.000) 4.133 8.668 ( -19.609 0.000 0.000) 19.609 10.188 ( 27.098 0.000 0.000) 27.098 10.631 ( 16.166 0.000 0.000) 16.166 10.758 ( 31.829 0.000 0.000) 31.829 12.197 ( -7.758 0.000 0.000) 7.758 12.355 ( -2.226 0.000 0.000) 2.226 13.142 ( 7.230 0.000 0.000) 7.230 13.422 ( -16.450 0.000 0.000) 16.450 13.673 ( -8.206 0.000 0.000) 8.206 14.695 ( 8.687 0.000 0.000) 8.687 15.349 ( -14.485 0.000 0.000) 14.485 16.014 ( -9.939 0.000 0.000) 9.939======================= Grid point 5 (6/112) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.870 ( 17.094 0.000 0.000) 17.094 2.078 ( 1.866 0.000 0.000) 1.866 2.083 ( 7.102 0.000 0.000) 7.102 2.763 ( 0.125 0.000 0.000) 0.125 3.025 ( -1.255 0.000 0.000) 1.255 3.041 ( -0.425 0.000 0.000) 0.425 3.240 ( 2.052 0.000 0.000) 2.052 3.307 ( 1.819 0.000 0.000) 1.819 3.616 ( 1.138 0.000 0.000) 1.138 4.193 ( 14.882 0.000 0.000) 14.882 5.029 ( 11.046 0.000 0.000) 11.046 5.055 ( 2.344 0.000 0.000) 2.344 8.301 ( -16.023 0.000 0.000) 16.023 10.676 ( 20.746 0.000 0.000) 20.746 10.900 ( 10.627 0.000 0.000) 10.627 11.391 ( 31.097 0.000 0.000) 31.097 12.055 ( -6.168 0.000 0.000) 6.168 12.311 ( -1.927 0.000 0.000) 1.927 13.053 ( -20.469 0.000 0.000) 20.469 13.282 ( 6.327 0.000 0.000) 6.327 13.510 ( -7.632 0.000 0.000) 7.632 14.837 ( 5.450 0.000 0.000) 5.450 15.089 ( -10.979 0.000 0.000) 10.979 15.836 ( -7.540 0.000 0.000) 7.540======================= Grid point 6 (7/112) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.103 ( 0.601 0.000 0.000) 0.601 2.127 ( 7.367 0.000 0.000) 7.367 2.177 ( 2.347 0.000 0.000) 2.347 2.755 ( -0.413 0.000 0.000) 0.413 2.983 ( -1.718 0.000 0.000) 1.718 3.030 ( -0.385 0.000 0.000) 0.385 3.272 ( 0.908 0.000 0.000) 0.908 3.323 ( 0.051 0.000 0.000) 0.051 3.625 ( 0.053 0.000 0.000) 0.053 4.409 ( 5.843 0.000 0.000) 5.843 5.109 ( 1.914 0.000 0.000) 1.914 5.180 ( 3.856 0.000 0.000) 3.856 8.070 ( -6.272 0.000 0.000) 6.272 10.974 ( 8.058 0.000 0.000) 8.058 11.047 ( 3.850 0.000 0.000) 3.850 11.965 ( -2.500 0.000 0.000) 2.500 11.968 ( 24.689 0.000 0.000) 24.689 12.284 ( -0.689 0.000 0.000) 0.689 12.622 ( -20.908 0.000 0.000) 20.908 13.375 ( 2.550 0.000 0.000) 2.550 13.394 ( -3.384 0.000 0.000) 3.384 14.910 ( 1.816 0.000 0.000) 1.816 14.933 ( -4.194 0.000 0.000) 4.194 15.729 ( -2.842 0.000 0.000) 2.842======================= Grid point 14 (8/112) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.417 ( 12.452 12.452 0.000) 17.609 0.570 ( 13.646 13.646 0.000) 19.298 1.407 ( 32.508 32.508 0.000) 45.973 1.888 ( 7.148 7.148 0.000) 10.108 1.954 ( 9.478 9.478 0.000) 13.403 2.861 ( 2.917 2.917 0.000) 4.126 3.175 ( -3.398 -3.398 0.000) 4.805 3.275 ( -0.101 -0.101 0.000) 0.142 3.414 ( 7.692 7.692 0.000) 10.878 3.662 ( 3.188 3.188 0.000) 4.508 3.846 ( 4.738 4.738 0.000) 6.701 5.701 ( -9.046 -9.046 0.000) 12.793 8.658 ( -0.040 -0.040 0.000) 0.057 9.037 ( -5.379 -5.379 0.000) 7.607 9.601 ( -2.760 -2.760 0.000) 3.903 9.718 ( 23.759 23.759 0.000) 33.601 12.411 ( 7.412 7.412 0.000) 10.482 12.597 ( -3.264 -3.264 0.000) 4.616 12.936 ( -3.423 -3.423 0.000) 4.841 13.885 ( -7.582 -7.582 0.000) 10.723 13.911 ( -8.060 -8.060 0.000) 11.399 14.273 ( 9.664 9.664 0.000) 13.667 16.088 ( -7.524 -7.524 0.000) 10.641 16.588 ( 4.793 4.793 0.000) 6.778======================= Grid point 15 (9/112) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( 18.567 8.277 0.000) 20.328 1.020 ( 25.747 -5.455 0.000) 26.319 1.987 ( 4.705 12.180 0.000) 13.057 2.046 ( 30.293 22.581 0.000) 37.783 2.278 ( 19.622 2.313 0.000) 19.757 2.933 ( 4.188 3.937 0.000) 5.748 3.124 ( -1.708 -5.636 0.000) 5.889 3.274 ( -0.002 0.202 0.000) 0.202 3.522 ( 2.561 13.867 0.000) 14.102 3.732 ( 3.931 5.281 0.000) 6.583 4.038 ( 14.567 -0.014 0.000) 14.567 5.465 ( -13.588 -4.998 0.000) 14.478 8.861 ( 18.299 -18.952 0.000) 26.345 9.036 ( 3.040 -19.542 0.000) 19.777 9.509 ( -4.323 -4.262 0.000) 6.071 10.211 ( 24.132 21.215 0.000) 32.132 12.513 ( 2.134 12.834 0.000) 13.010 12.515 ( -4.595 0.957 0.000) 4.694 12.892 ( 0.084 -7.647 0.000) 7.648 13.730 ( -10.298 -13.779 0.000) 17.202 13.745 ( -7.051 -14.897 0.000) 16.482 14.488 ( 11.609 14.734 0.000) 18.758 15.885 ( -12.223 -5.253 0.000) 13.304 16.589 ( -3.770 15.202 0.000) 15.663======================= Grid point 16 (10/112) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.130 ( 20.324 6.166 0.000) 21.238 1.500 ( 21.424 -5.587 0.000) 22.141 2.082 ( 4.602 12.272 0.000) 13.107 2.562 ( 19.631 13.128 0.000) 23.616 2.671 ( 18.419 0.561 0.000) 18.427 3.020 ( 4.348 3.965 0.000) 5.884 3.116 ( 1.186 -4.937 0.000) 5.077 3.275 ( 0.117 0.677 0.000) 0.687 3.550 ( 1.404 11.145 0.000) 11.233 3.826 ( 6.073 8.853 0.000) 10.736 4.383 ( 18.676 -0.889 0.000) 18.697 5.202 ( -11.646 -2.818 0.000) 11.982 8.984 ( -10.940 -7.731 0.000) 13.396 9.318 ( 26.157 -26.811 0.000) 37.457 9.573 ( 12.705 -28.947 0.000) 31.613 10.658 ( 20.445 13.587 0.000) 24.548 12.422 ( -4.698 6.929 0.000) 8.371 12.486 ( -4.013 6.122 0.000) 7.320 12.956 ( 5.449 -4.864 0.000) 7.304 13.494 ( -13.376 -17.635 0.000) 22.134 13.591 ( -8.345 -18.452 0.000) 20.252 14.724 ( 11.735 18.335 0.000) 21.769 15.621 ( -13.800 -2.884 0.000) 14.099 16.468 ( -7.722 20.410 0.000) 21.822======================= Grid point 17 (11/112) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.536 ( 20.128 5.144 0.000) 20.775 1.860 ( 14.655 -1.794 0.000) 14.764 2.167 ( 3.829 12.908 0.000) 13.463 2.795 ( 5.140 6.810 0.000) 8.532 2.959 ( 9.115 -0.184 0.000) 9.117 3.092 ( 1.853 3.925 0.000) 4.341 3.166 ( 3.357 -0.823 0.000) 3.456 3.283 ( 1.081 1.251 0.000) 1.654 3.595 ( 2.585 4.036 0.000) 4.793 4.008 ( 12.587 11.052 0.000) 16.750 4.743 ( 16.661 -0.594 0.000) 16.671 5.037 ( -4.322 -2.590 0.000) 5.039 8.672 ( -18.051 0.118 0.000) 18.051 9.862 ( 27.353 -29.310 0.000) 40.091 9.927 ( 20.385 -43.321 0.000) 47.878 11.026 ( 16.445 1.279 0.000) 16.495 12.332 ( -4.140 12.903 0.000) 13.551 12.394 ( -4.414 -0.465 0.000) 4.439 13.042 ( 0.840 -10.143 0.000) 10.178 13.197 ( -16.295 -18.851 0.000) 24.918 13.437 ( -5.511 -16.197 0.000) 17.109 14.941 ( 9.631 20.763 0.000) 22.888 15.352 ( -12.719 0.250 0.000) 12.722 16.302 ( -8.384 23.612 0.000) 25.057======================= Grid point 18 (12/112) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.914 ( 17.045 4.894 0.000) 17.733 2.087 ( 8.173 1.018 0.000) 8.237 2.232 ( 2.623 14.074 0.000) 14.316 2.847 ( 1.195 6.997 0.000) 7.099 3.025 ( -1.147 0.112 0.000) 1.152 3.088 ( -1.478 3.437 0.000) 3.741 3.230 ( 2.756 0.856 0.000) 2.886 3.318 ( 1.608 1.051 0.000) 1.921 3.631 ( 0.934 1.443 0.000) 1.719 4.285 ( 13.220 8.608 0.000) 15.775 5.024 ( 2.135 -3.078 0.000) 3.746 5.025 ( 11.211 -0.262 0.000) 11.214 8.326 ( -15.364 2.271 0.000) 15.531 10.321 ( 17.690 -43.905 0.000) 47.335 10.370 ( 22.459 -28.029 0.000) 35.917 11.314 ( 12.319 -16.904 0.000) 20.917 12.270 ( -1.568 15.931 0.000) 16.008 12.330 ( -1.706 -2.991 0.000) 3.443 12.855 ( -17.497 -14.544 0.000) 22.752 12.930 ( -10.640 -29.762 0.000) 31.607 13.420 ( 2.587 -5.723 0.000) 6.281 15.099 ( 6.055 22.295 0.000) 23.103 15.131 ( -8.982 4.148 0.000) 9.894 16.151 ( -6.327 25.840 0.000) 26.604======================= Grid point 19 (13/112) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.178 ( 8.229 5.921 0.000) 10.138 2.193 ( 2.580 2.080 0.000) 3.313 2.264 ( 0.216 14.361 0.000) 14.362 2.861 ( 0.367 9.573 0.000) 9.580 2.981 ( -1.915 -0.120 0.000) 1.919 3.059 ( -0.969 1.794 0.000) 2.039 3.269 ( 1.020 0.926 0.000) 1.378 3.331 ( 0.022 0.831 0.000) 0.831 3.640 ( 0.131 1.412 0.000) 1.418 4.478 ( 5.281 6.617 0.000) 8.466 5.075 ( 1.865 -3.332 0.000) 3.819 5.178 ( 3.925 -0.049 0.000) 3.925 8.104 ( -6.056 3.091 0.000) 6.799 10.581 ( 7.210 -37.568 0.000) 38.253 10.703 ( 9.413 -24.577 0.000) 26.318 11.499 ( 5.323 -36.397 0.000) 36.784 12.299 ( 5.021 5.917 0.000) 7.760 12.329 ( 1.127 0.947 0.000) 1.472 12.529 ( -13.788 3.248 0.000) 14.165 12.720 ( -7.681 -45.542 0.000) 46.186 13.472 ( 1.638 -3.983 0.000) 4.307 15.007 ( -3.220 7.215 0.000) 7.901 15.180 ( 2.027 23.052 0.000) 23.141 16.063 ( -2.354 27.111 0.000) 27.213======================= Grid point 28 (14/112) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( 15.144 15.144 0.000) 21.417 1.106 ( 13.676 13.676 0.000) 19.341 2.267 ( 11.332 11.332 0.000) 16.026 2.372 ( 10.249 10.249 0.000) 14.494 2.495 ( 20.784 20.784 0.000) 29.393 3.028 ( 5.090 5.090 0.000) 7.199 3.036 ( -2.845 -2.845 0.000) 4.023 3.281 ( 0.551 0.551 0.000) 0.779 3.804 ( 3.278 3.278 0.000) 4.636 3.831 ( 12.619 12.619 0.000) 17.846 4.097 ( 8.136 8.136 0.000) 11.507 5.319 ( -9.315 -9.315 0.000) 13.174 8.635 ( -1.498 -1.498 0.000) 2.119 8.723 ( -10.184 -10.184 0.000) 14.403 9.399 ( -7.749 -7.749 0.000) 10.958 10.559 ( 13.205 13.205 0.000) 18.675 12.557 ( 3.162 3.162 0.000) 4.471 12.669 ( -10.968 -10.968 0.000) 15.511 12.780 ( 9.744 9.744 0.000) 13.781 13.427 ( -16.252 -16.252 0.000) 22.983 13.467 ( -12.429 -12.429 0.000) 17.577 14.805 ( 16.439 16.439 0.000) 23.248 15.736 ( -9.136 -9.136 0.000) 12.920 16.812 ( 6.063 6.063 0.000) 8.575======================= Grid point 29 (15/112) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 18.374 12.286 0.000) 22.103 1.476 ( 20.952 4.552 0.000) 21.440 2.391 ( 4.712 17.538 0.000) 18.160 2.689 ( 16.835 1.356 0.000) 16.889 2.815 ( 9.436 10.005 0.000) 13.753 3.027 ( 3.068 -0.146 0.000) 3.071 3.140 ( 6.137 4.729 0.000) 7.748 3.296 ( 0.950 1.446 0.000) 1.730 3.775 ( -3.219 10.200 0.000) 10.696 4.071 ( 10.384 14.738 0.000) 18.029 4.381 ( 18.139 1.767 0.000) 18.224 5.118 ( -9.926 -5.588 0.000) 11.391 8.642 ( 1.110 -23.470 0.000) 23.496 8.786 ( 15.145 -22.433 0.000) 27.067 9.194 ( -11.831 -10.938 0.000) 16.112 10.752 ( 6.725 -2.541 0.000) 7.189 12.402 ( -14.008 -15.763 0.000) 21.088 12.621 ( 2.149 11.912 0.000) 12.104 12.949 ( 4.497 4.661 0.000) 6.476 13.091 ( -16.751 -22.118 0.000) 27.745 13.249 ( -8.597 -14.599 0.000) 16.942 15.125 ( 15.164 20.518 0.000) 25.514 15.543 ( -9.660 -4.420 0.000) 10.623 16.845 ( -1.877 15.047 0.000) 15.163======================= Grid point 30 (16/112) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( 19.225 10.579 0.000) 21.944 1.872 ( 17.549 3.743 0.000) 17.944 2.486 ( 4.830 17.635 0.000) 18.284 2.903 ( 2.344 2.559 0.000) 3.470 2.963 ( 9.370 1.066 0.000) 9.431 3.113 ( 3.394 2.727 0.000) 4.354 3.266 ( 5.483 5.983 0.000) 8.115 3.319 ( 1.411 2.251 0.000) 2.656 3.711 ( -2.664 7.638 0.000) 8.089 4.285 ( 11.385 15.678 0.000) 19.376 4.742 ( 16.921 1.040 0.000) 16.953 4.963 ( -4.812 -4.792 0.000) 6.791 8.628 ( -8.155 -7.731 0.000) 11.237 9.069 ( 5.160 -38.303 0.000) 38.649 9.184 ( 23.502 -34.955 0.000) 42.122 10.837 ( 1.558 -16.652 0.000) 16.725 12.127 ( -13.469 -26.214 0.000) 29.472 12.539 ( -12.964 -4.766 0.000) 13.812 12.854 ( -12.428 -6.355 0.000) 13.958 12.857 ( -3.713 -4.099 0.000) 5.531 13.209 ( 2.941 -8.060 0.000) 8.580 15.369 ( -7.369 1.876 0.000) 7.604 15.396 ( 11.721 23.040 0.000) 25.850 16.770 ( -4.948 20.628 0.000) 21.213======================= Grid point 31 (17/112) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( 17.215 9.932 0.000) 19.875 2.150 ( 10.118 5.650 0.000) 11.589 2.579 ( 4.153 18.966 0.000) 19.415 2.958 ( 3.293 2.266 0.000) 3.997 3.043 ( -0.722 2.444 0.000) 2.548 3.144 ( -0.202 4.258 0.000) 4.263 3.334 ( 1.641 7.463 0.000) 7.641 3.348 ( 1.073 1.903 0.000) 2.184 3.680 ( -0.539 3.854 0.000) 3.891 4.509 ( 10.189 13.199 0.000) 16.674 4.935 ( 1.429 -5.810 0.000) 5.984 5.029 ( 11.448 1.040 0.000) 11.495 8.368 ( -13.772 0.981 0.000) 13.807 9.359 ( 19.907 -50.256 0.000) 54.055 9.679 ( 24.878 -38.445 0.000) 45.792 10.792 ( -6.661 -31.624 0.000) 32.318 11.859 ( -13.534 -40.473 0.000) 42.676 12.228 ( -14.607 -21.469 0.000) 25.966 12.575 ( -13.595 -6.517 0.000) 15.076 12.853 ( 1.007 14.369 0.000) 14.404 13.268 ( 2.368 -10.278 0.000) 10.547 15.256 ( -3.935 8.346 0.000) 9.228 15.585 ( 7.144 24.300 0.000) 25.329 16.672 ( -4.396 23.681 0.000) 24.085======================= Grid point 32 (18/112) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.279 ( 3.089 6.795 0.000) 7.465 2.341 ( 8.751 10.211 0.000) 13.448 2.636 ( 1.260 21.121 0.000) 21.159 2.990 ( -2.764 1.842 0.000) 3.321 3.024 ( 2.876 0.253 0.000) 2.887 3.116 ( -2.011 9.465 0.000) 9.677 3.352 ( 0.413 6.783 0.000) 6.796 3.355 ( -0.064 1.547 0.000) 1.548 3.678 ( 0.068 2.415 0.000) 2.416 4.658 ( 4.120 11.045 0.000) 11.788 4.977 ( 1.696 -6.434 0.000) 6.654 5.186 ( 4.021 1.083 0.000) 4.165 8.163 ( -5.696 1.384 0.000) 5.862 9.749 ( 15.292 -43.258 0.000) 45.882 10.095 ( 13.589 -34.347 0.000) 36.937 10.592 ( -10.390 -50.607 0.000) 51.662 11.611 ( -9.032 -55.644 0.000) 56.372 12.026 ( -5.128 -22.496 0.000) 23.073 12.375 ( -5.440 -3.562 0.000) 6.502 12.869 ( 0.456 18.860 0.000) 18.866 13.298 ( 0.702 -12.918 0.000) 12.937 15.208 ( -1.114 12.375 0.000) 12.425 15.680 ( 2.364 24.789 0.000) 24.901 16.608 ( -1.702 25.030 0.000) 25.088======================= Grid point 42 (19/112) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.604 ( 16.127 16.127 0.000) 22.806 1.682 ( 15.150 15.150 0.000) 21.425 2.714 ( 6.760 6.760 0.000) 9.560 2.760 ( 13.065 13.065 0.000) 18.476 2.899 ( 0.704 0.704 0.000) 0.996 3.123 ( 6.924 6.924 0.000) 9.792 3.229 ( 4.558 4.558 0.000) 6.446 3.331 ( 1.949 1.949 0.000) 2.757 3.897 ( 1.394 1.394 0.000) 1.972 4.371 ( 13.805 13.805 0.000) 19.523 4.508 ( 11.914 11.914 0.000) 16.849 4.986 ( -7.321 -7.321 0.000) 10.354 8.251 ( -13.042 -13.042 0.000) 18.444 8.507 ( -4.968 -4.968 0.000) 7.026 8.967 ( -13.798 -13.798 0.000) 19.514 10.640 ( -7.122 -7.122 0.000) 10.072 11.990 ( -23.139 -23.139 0.000) 32.723 12.608 ( -24.794 -24.794 0.000) 35.063 12.862 ( 10.082 10.082 0.000) 14.258 12.984 ( -11.210 -11.210 0.000) 15.854 13.037 ( 0.978 0.978 0.000) 1.384 15.465 ( -2.913 -2.913 0.000) 4.119 15.512 ( 17.754 17.754 0.000) 25.109 17.044 ( 5.329 5.329 0.000) 7.536======================= Grid point 43 (20/112) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( 17.802 14.233 0.000) 22.792 2.022 ( 17.224 11.135 0.000) 20.510 2.799 ( 4.605 11.441 0.000) 12.334 2.921 ( 1.872 0.638 0.000) 1.978 3.044 ( 11.602 8.758 0.000) 14.536 3.212 ( 2.534 5.667 0.000) 6.208 3.340 ( 5.875 1.776 0.000) 6.137 3.368 ( 1.643 2.507 0.000) 2.997 3.865 ( -3.406 6.309 0.000) 7.170 4.605 ( 10.375 15.807 0.000) 18.908 4.807 ( 15.635 5.822 0.000) 16.684 4.851 ( -5.318 -6.210 0.000) 8.176 8.165 ( 4.652 -30.102 0.000) 30.459 8.580 ( 11.655 -23.500 0.000) 26.232 8.636 ( -18.479 -12.640 0.000) 22.389 10.481 ( -9.753 -16.959 0.000) 19.563 11.518 ( -24.000 -32.070 0.000) 40.056 12.097 ( -25.081 -29.546 0.000) 38.756 12.726 ( -14.090 -7.358 0.000) 15.896 13.032 ( -1.732 -10.985 0.000) 11.121 13.035 ( 6.937 11.568 0.000) 13.489 15.436 ( -0.077 4.781 0.000) 4.782 15.820 ( 12.895 18.882 0.000) 22.865 17.085 ( -0.497 10.962 0.000) 10.973======================= Grid point 44 (21/112) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.297 ( 16.744 12.952 0.000) 21.168 2.315 ( 11.330 10.770 0.000) 15.632 2.894 ( 4.355 10.371 0.000) 11.249 2.965 ( 2.109 0.107 0.000) 2.112 3.186 ( 2.555 13.535 0.000) 13.774 3.259 ( 2.572 5.870 0.000) 6.409 3.391 ( 0.522 2.315 0.000) 2.373 3.437 ( 3.704 2.302 0.000) 4.361 3.792 ( -3.361 6.742 0.000) 7.534 4.790 ( 7.874 14.472 0.000) 16.476 4.798 ( -0.003 -7.704 0.000) 7.704 5.079 ( 11.014 4.124 0.000) 11.761 8.267 ( -14.530 -22.335 0.000) 26.646 8.437 ( 19.321 -30.581 0.000) 36.174 8.936 ( 22.762 -33.727 0.000) 40.689 10.187 ( -21.163 -26.084 0.000) 33.589 11.027 ( -25.207 -40.252 0.000) 47.493 11.671 ( -15.989 -32.725 0.000) 36.422 12.440 ( -13.502 -8.173 0.000) 15.783 12.991 ( -1.964 -17.708 0.000) 17.817 13.140 ( 3.729 12.555 0.000) 13.097 15.452 ( 1.337 10.779 0.000) 10.862 16.023 ( 7.527 19.107 0.000) 20.536 17.053 ( -2.115 14.373 0.000) 14.527======================= Grid point 45 (22/112) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.463 ( 3.598 11.426 0.000) 11.979 2.573 ( 9.186 12.789 0.000) 15.746 2.946 ( 0.530 6.619 0.000) 6.640 2.991 ( 0.536 -1.517 0.000) 1.609 3.180 ( -1.412 19.869 0.000) 19.919 3.307 ( 1.596 7.386 0.000) 7.557 3.392 ( -0.172 2.082 0.000) 2.089 3.487 ( 1.318 5.764 0.000) 5.913 3.744 ( -1.326 4.410 0.000) 4.605 4.822 ( 1.310 -8.971 0.000) 9.067 4.903 ( 3.098 13.068 0.000) 13.430 5.230 ( 3.896 3.505 0.000) 5.241 8.040 ( -6.270 -17.943 0.000) 19.007 8.958 ( 30.043 -34.002 0.000) 45.374 9.398 ( 18.924 -34.005 0.000) 38.916 9.645 ( -30.939 -38.952 0.000) 49.744 10.551 ( -18.796 -48.403 0.000) 51.924 11.475 ( -4.304 -32.423 0.000) 32.707 12.239 ( -5.601 -9.939 0.000) 11.409 12.963 ( -0.740 -20.553 0.000) 20.566 13.188 ( 1.165 12.962 0.000) 13.014 15.475 ( 0.720 13.789 0.000) 13.808 16.122 ( 2.437 19.052 0.000) 19.207 17.019 ( -1.010 15.901 0.000) 15.933======================= Grid point 56 (23/112) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 16.045 16.045 0.000) 22.692 2.292 ( 14.834 14.834 0.000) 20.978 2.948 ( 5.626 5.626 0.000) 7.957 2.950 ( 2.243 2.243 0.000) 3.172 3.292 ( 13.375 13.375 0.000) 18.915 3.299 ( 2.673 2.673 0.000) 3.780 3.376 ( 2.959 2.959 0.000) 4.185 3.412 ( 1.711 1.711 0.000) 2.419 3.932 ( 0.514 0.514 0.000) 0.728 4.726 ( -5.953 -5.953 0.000) 8.419 4.890 ( 11.766 11.766 0.000) 16.640 4.972 ( 10.547 10.547 0.000) 14.916 7.710 ( -14.126 -14.126 0.000) 19.977 8.299 ( -4.051 -4.051 0.000) 5.729 8.340 ( -16.433 -16.433 0.000) 23.240 10.184 ( -13.957 -13.957 0.000) 19.738 10.890 ( -30.606 -30.606 0.000) 43.283 11.473 ( -31.287 -31.287 0.000) 44.246 12.549 ( -11.216 -11.216 0.000) 15.862 12.770 ( -13.608 -13.608 0.000) 19.245 13.227 ( 7.558 7.558 0.000) 10.688 15.550 ( 6.212 6.212 0.000) 8.785 16.139 ( 13.006 13.006 0.000) 18.394 17.224 ( 3.612 3.612 0.000) 5.108======================= Grid point 57 (24/112) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.562 ( 11.173 13.138 0.000) 17.247 2.571 ( 15.498 14.260 0.000) 21.061 2.988 ( 0.838 2.116 0.000) 2.275 3.046 ( 3.636 6.867 0.000) 7.770 3.352 ( 3.083 3.420 0.000) 4.605 3.431 ( 0.474 2.269 0.000) 2.318 3.459 ( 5.251 1.056 0.000) 5.356 3.515 ( 7.896 16.206 0.000) 18.027 3.904 ( -2.792 3.716 0.000) 4.648 4.637 ( -2.399 -8.129 0.000) 8.475 5.068 ( 6.686 12.947 0.000) 14.572 5.188 ( 9.581 6.376 0.000) 11.508 7.562 ( -4.239 -32.214 0.000) 32.492 8.098 ( -2.828 -16.846 0.000) 17.082 8.413 ( 14.611 -17.199 0.000) 22.567 9.819 ( -25.256 -11.238 0.000) 27.643 10.291 ( -29.660 -33.347 0.000) 44.629 10.951 ( -18.292 -38.497 0.000) 42.621 12.255 ( -16.346 -9.830 0.000) 19.074 12.571 ( -6.346 -23.706 0.000) 24.540 13.341 ( 3.970 7.651 0.000) 8.620 15.665 ( 4.964 10.100 0.000) 11.254 16.340 ( 7.295 12.660 0.000) 14.611 17.256 ( 0.191 6.467 0.000) 6.470======================= Grid point 58 (25/112) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.716 ( 4.094 13.049 0.000) 13.676 2.838 ( 9.808 13.320 0.000) 16.542 2.983 ( -0.730 0.674 0.000) 0.993 3.064 ( -1.893 6.823 0.000) 7.081 3.398 ( 1.159 2.696 0.000) 2.934 3.436 ( 0.181 2.531 0.000) 2.537 3.577 ( 5.019 3.545 0.000) 6.145 3.602 ( 1.451 20.015 0.000) 20.067 3.839 ( -2.907 4.332 0.000) 5.217 4.626 ( 0.474 -10.430 0.000) 10.441 5.161 ( 2.476 12.286 0.000) 12.533 5.322 ( 3.495 5.375 0.000) 6.411 7.456 ( -4.416 -35.173 0.000) 35.449 8.308 ( 18.441 -31.810 0.000) 36.768 8.799 ( 19.479 -24.645 0.000) 31.413 9.226 ( -28.029 -5.268 0.000) 28.519 9.732 ( -23.040 -33.039 0.000) 40.279 10.749 ( -3.861 -39.662 0.000) 39.849 12.000 ( -7.355 -13.259 0.000) 15.162 12.491 ( -1.929 -26.153 0.000) 26.225 13.391 ( 1.221 7.626 0.000) 7.724 15.735 ( 1.858 11.841 0.000) 11.986 16.435 ( 2.310 12.363 0.000) 12.577 17.251 ( -0.287 7.862 0.000) 7.867======================= Grid point 70 (26/112) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.794 ( 9.232 9.232 0.000) 13.056 2.853 ( 13.486 13.486 0.000) 19.071 3.027 ( 0.862 0.862 0.000) 1.218 3.176 ( 5.266 5.266 0.000) 7.447 3.428 ( 4.533 4.533 0.000) 6.411 3.465 ( 1.481 1.481 0.000) 2.095 3.503 ( 3.978 3.978 0.000) 5.626 3.802 ( 11.643 11.643 0.000) 16.466 3.933 ( -0.653 -0.653 0.000) 0.923 4.490 ( -6.030 -6.030 0.000) 8.528 5.283 ( 7.696 7.696 0.000) 10.883 5.319 ( 6.691 6.691 0.000) 9.462 7.062 ( -18.529 -18.529 0.000) 26.204 7.817 ( -8.039 -8.039 0.000) 11.369 8.272 ( 2.588 2.588 0.000) 3.659 9.630 ( -12.698 -12.698 0.000) 17.958 9.693 ( -26.720 -26.720 0.000) 37.788 10.226 ( -29.137 -29.137 0.000) 41.205 12.056 ( -13.362 -13.362 0.000) 18.897 12.107 ( -17.277 -17.277 0.000) 24.433 13.454 ( 3.885 3.885 0.000) 5.494 15.839 ( 6.954 6.954 0.000) 9.835 16.534 ( 6.891 6.891 0.000) 9.745 17.334 ( 1.971 1.971 0.000) 2.787======================= Grid point 71 (27/112) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 4.319 6.784 0.000) 8.042 3.011 ( -1.919 1.716 0.000) 2.574 3.086 ( 9.151 10.937 0.000) 14.260 3.214 ( -1.964 7.124 0.000) 7.389 3.481 ( 0.935 6.897 0.000) 6.960 3.496 ( 1.354 3.865 0.000) 4.095 3.633 ( 6.364 2.079 0.000) 6.694 3.891 ( -2.724 0.614 0.000) 2.792 3.950 ( 3.147 14.494 0.000) 14.831 4.418 ( -1.190 -9.970 0.000) 10.040 5.375 ( 2.200 8.713 0.000) 8.987 5.428 ( 3.113 4.794 0.000) 5.716 6.805 ( -6.898 -27.726 0.000) 28.571 7.812 ( 4.490 -15.676 0.000) 16.306 8.442 ( 10.455 -11.274 0.000) 15.376 9.230 ( -18.665 2.625 0.000) 18.848 9.240 ( -16.426 -16.507 0.000) 23.288 9.943 ( -3.543 -39.035 0.000) 39.195 11.742 ( -9.679 -11.622 0.000) 15.125 11.962 ( -3.210 -25.185 0.000) 25.389 13.503 ( 1.167 3.776 0.000) 3.953 15.934 ( 2.457 7.803 0.000) 8.181 16.622 ( 2.145 6.622 0.000) 6.961 17.354 ( 0.303 2.905 0.000) 2.921======================= Grid point 84 (28/112) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.003 ( 2.000 2.000 0.000) 2.829 3.026 ( -0.334 -0.334 0.000) 0.472 3.253 ( 5.415 5.415 0.000) 7.658 3.300 ( 0.994 0.994 0.000) 1.405 3.587 ( 3.902 3.902 0.000) 5.518 3.638 ( 4.921 4.921 0.000) 6.959 3.668 ( 2.984 2.984 0.000) 4.220 3.866 ( -2.587 -2.587 0.000) 3.658 4.156 ( 5.111 5.111 0.000) 7.228 4.259 ( -4.605 -4.605 0.000) 6.512 5.494 ( 2.770 2.770 0.000) 3.918 5.499 ( 2.296 2.296 0.000) 3.247 6.411 ( -10.555 -10.555 0.000) 14.927 7.676 ( -0.468 -0.468 0.000) 0.662 8.316 ( -2.514 -2.514 0.000) 3.555 9.047 ( -3.926 -3.926 0.000) 5.553 9.254 ( -5.240 -5.240 0.000) 7.410 9.335 ( -13.038 -13.038 0.000) 18.438 11.568 ( -7.817 -7.817 0.000) 11.055 11.576 ( -8.281 -8.281 0.000) 11.711 13.550 ( 1.113 1.113 0.000) 1.574 16.040 ( 2.708 2.708 0.000) 3.829 16.707 ( 2.043 2.043 0.000) 2.890 17.385 ( 0.625 0.625 0.000) 0.884======================= Grid point 169 (29/112) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.291 ( 0.000 0.000 14.407) 14.407 0.291 ( -0.000 0.000 14.407) 14.407 0.608 ( -0.000 0.000 30.413) 30.413 1.719 ( 0.000 0.000 -1.924) 1.924 1.719 ( -0.000 -0.000 -1.924) 1.924 2.801 ( 0.000 0.000 -0.262) 0.262 2.801 ( 0.000 -0.000 -0.262) 0.262 3.249 ( -0.000 -0.000 -0.614) 0.614 3.249 ( 0.000 0.000 -0.614) 0.614 3.606 ( 0.000 0.000 -12.319) 12.319 4.751 ( 0.000 0.000 6.937) 6.937 5.932 ( 0.000 0.000 -0.246) 0.246 8.658 ( 0.000 0.000 0.068) 0.068 8.658 ( 0.000 0.000 0.068) 0.068 9.145 ( 0.000 0.000 -0.060) 0.060 9.145 ( 0.000 0.000 -0.060) 0.060 9.654 ( 0.000 0.000 0.269) 0.269 12.995 ( 0.000 0.000 -0.172) 0.172 14.041 ( 0.000 0.000 0.206) 0.206 14.041 ( -0.000 -0.000 0.206) 0.206 14.071 ( 0.000 -0.000 -0.109) 0.109 14.071 ( 0.000 0.000 -0.109) 0.109 15.562 ( 0.000 0.000 5.451) 5.451 16.260 ( 0.000 0.000 -0.708) 0.708======================= Grid point 170 (30/112) =======================q-point: ( 0.08 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.551 ( 6.698 0.000 18.907) 20.058 0.677 ( 26.446 0.000 5.530) 27.019 0.968 ( 37.270 0.000 5.960) 37.744 1.756 ( 3.557 0.000 -1.623) 3.910 1.896 ( 16.306 0.000 0.727) 16.322 2.825 ( 2.346 0.000 -0.198) 2.354 3.021 ( 10.380 0.000 -9.688) 14.199 3.242 ( -0.700 0.000 -0.651) 0.956 3.281 ( 3.788 0.000 -2.657) 4.627 3.679 ( 6.691 0.000 -8.297) 10.659 4.083 ( -21.519 0.000 24.386) 32.523 5.805 ( -11.088 0.000 0.777) 11.115 8.783 ( 12.337 0.000 0.085) 12.338 9.269 ( 12.328 0.000 -0.063) 12.328 9.295 ( 11.786 0.000 1.436) 11.873 9.645 ( 0.760 0.000 0.243) 0.798 10.715 ( 84.533 0.000 -71.676) 110.829 12.966 ( -2.799 0.000 -0.391) 2.826 13.616 ( -27.254 0.000 32.716) 42.581 14.016 ( -2.494 0.000 0.152) 2.499 14.031 ( -3.973 0.000 -0.065) 3.973 14.153 ( 7.822 0.000 2.168) 8.117 15.865 ( 12.107 0.000 -30.106) 32.449 16.193 ( -5.181 0.000 -2.149) 5.609======================= Grid point 171 (31/112) =======================q-point: ( 0.15 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 15.140 0.000 9.867) 18.071 1.185 ( 23.447 0.000 2.180) 23.548 1.718 ( 35.255 0.000 -2.499) 35.344 1.847 ( 5.132 0.000 -0.939) 5.217 2.304 ( 23.214 0.000 4.797) 23.705 2.890 ( 4.019 0.000 0.024) 4.019 3.140 ( 3.685 0.000 -6.973) 7.887 3.222 ( -1.197 0.000 -0.773) 1.425 3.376 ( 3.979 0.000 -1.411) 4.222 3.732 ( -2.719 0.000 4.925) 5.626 4.027 ( 13.006 0.000 -0.491) 13.015 5.535 ( -14.825 0.000 1.813) 14.936 9.133 ( 22.138 0.000 0.119) 22.138 9.348 ( -7.825 0.000 3.830) 8.712 9.622 ( 22.500 0.000 -0.062) 22.500 9.859 ( 19.862 0.000 0.684) 19.874 11.719 ( 28.872 0.000 -34.282) 44.820 12.878 ( -7.151 0.000 3.356) 7.899 13.160 ( -16.845 0.000 24.102) 29.405 13.911 ( -8.025 0.000 0.002) 8.025 13.943 ( -4.862 0.000 0.054) 4.863 14.348 ( 11.043 0.000 5.843) 12.493 15.871 ( -8.674 0.000 -10.953) 13.971 16.123 ( -2.442 0.000 -17.498) 17.667======================= Grid point 172 (32/112) =======================q-point: ( 0.23 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 19.553 0.000 4.821) 20.138 1.596 ( 17.649 0.000 0.713) 17.664 1.948 ( 4.747 0.000 -0.243) 4.753 2.310 ( 22.709 0.000 -6.831) 23.714 2.769 ( 21.494 0.000 8.151) 22.987 2.976 ( 4.259 0.000 0.478) 4.286 3.198 ( -1.052 0.000 -1.041) 1.480 3.211 ( 3.290 0.000 -4.184) 5.323 3.429 ( 2.865 0.000 1.109) 3.073 3.717 ( 2.150 0.000 -1.349) 2.538 4.367 ( 18.794 0.000 -2.573) 18.969 5.256 ( -12.100 0.000 2.378) 12.332 9.084 ( -17.455 0.000 4.036) 17.915 9.636 ( 27.403 0.000 0.145) 27.404 10.144 ( 29.116 0.000 -0.035) 29.116 10.276 ( 20.260 0.000 1.269) 20.300 12.103 ( 11.588 0.000 -12.392) 16.966 12.634 ( -14.910 0.000 11.923) 19.091 13.010 ( 0.197 0.000 -0.382) 0.430 13.710 ( -12.168 0.000 0.135) 12.169 13.824 ( -6.957 0.000 -0.130) 6.958 14.574 ( 11.199 0.000 7.755) 13.622 15.635 ( -13.768 0.000 -1.727) 13.876 16.043 ( -5.664 0.000 -16.341) 17.295======================= Grid point 173 (33/112) =======================q-point: ( 0.31 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( 20.402 0.000 3.537) 20.706 1.890 ( 11.908 0.000 -0.119) 11.908 2.030 ( 3.480 0.000 0.292) 3.492 2.605 ( 7.655 0.000 -7.731) 10.880 3.042 ( 1.867 0.000 1.026) 2.131 3.068 ( 6.978 0.000 7.747) 10.426 3.193 ( 0.882 0.000 -1.356) 1.617 3.253 ( 1.514 0.000 -1.682) 2.263 3.537 ( 6.208 0.000 -1.201) 6.323 3.851 ( 12.263 0.000 -3.499) 12.753 4.730 ( 16.783 0.000 -2.009) 16.903 5.086 ( -4.352 0.000 2.109) 4.836 8.686 ( -21.496 0.000 1.718) 21.565 10.190 ( 27.100 0.000 0.153) 27.100 10.639 ( 15.821 0.000 0.743) 15.838 10.758 ( 31.862 0.000 0.020) 31.862 12.206 ( -1.780 0.000 0.982) 2.033 12.385 ( -7.915 0.000 3.023) 8.472 13.093 ( 6.861 0.000 -4.942) 8.455 13.425 ( -16.386 0.000 0.268) 16.389 13.670 ( -8.308 0.000 -0.329) 8.315 14.778 ( 8.945 0.000 8.603) 12.411 15.348 ( -14.358 0.000 -0.089) 14.358 15.911 ( -7.005 0.000 -10.453) 12.583======================= Grid point 174 (34/112) =======================q-point: ( 0.38 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.913 ( 17.793 0.000 4.159) 18.273 2.069 ( 5.000 0.000 -0.508) 5.026 2.092 ( 3.911 0.000 0.533) 3.947 2.675 ( 0.871 0.000 -6.879) 6.934 3.050 ( -0.544 0.000 0.884) 1.038 3.080 ( -3.405 0.000 3.496) 4.881 3.230 ( 2.269 0.000 -0.997) 2.478 3.287 ( 1.152 0.000 -2.094) 2.390 3.616 ( 1.909 0.000 0.295) 1.931 4.144 ( 14.240 0.000 -4.636) 14.975 5.014 ( 11.217 0.000 -1.452) 11.311 5.077 ( 2.557 0.000 1.965) 3.224 8.275 ( -18.235 0.000 -2.459) 18.400 10.678 ( 20.753 0.000 0.160) 20.753 10.902 ( 10.452 0.000 0.216) 10.455 11.392 ( 31.111 0.000 0.072) 31.111 12.079 ( -7.464 0.000 2.414) 7.845 12.322 ( -0.958 0.000 1.055) 1.425 13.057 ( -20.410 0.000 0.384) 20.413 13.241 ( 7.049 0.000 -4.048) 8.129 13.505 ( -7.716 0.000 -0.513) 7.733 14.920 ( 5.057 0.000 8.297) 9.717 15.086 ( -11.237 0.000 -0.314) 11.241 15.783 ( -5.418 0.000 -5.483) 7.708======================= Grid point 175 (35/112) =======================q-point: ( 0.46 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.107 ( 0.687 0.000 0.483) 0.840 2.172 ( 2.241 0.000 -0.535) 2.304 2.187 ( 8.154 0.000 5.930) 10.083 2.678 ( -0.158 0.000 -6.260) 6.262 3.004 ( -2.875 0.000 0.599) 2.937 3.038 ( -0.419 0.000 0.710) 0.824 3.265 ( 0.981 0.000 -0.687) 1.198 3.294 ( -0.124 0.000 -3.002) 3.004 3.632 ( 0.155 0.000 0.969) 0.981 4.350 ( 5.537 0.000 -5.544) 7.836 5.134 ( 2.126 0.000 2.153) 3.025 5.169 ( 3.890 0.000 -1.065) 4.033 8.010 ( -7.245 0.000 -5.685) 9.209 10.975 ( 8.066 0.000 0.177) 8.068 11.048 ( 3.838 0.000 0.098) 3.840 11.968 ( 24.533 0.000 -0.007) 24.533 11.969 ( -3.012 0.000 0.422) 3.041 12.310 ( -0.285 0.000 2.482) 2.499 12.628 ( -20.725 0.000 0.564) 20.733 13.345 ( 2.910 0.000 -2.811) 4.046 13.387 ( -3.421 0.000 -0.635) 3.479 14.925 ( -4.340 0.000 -0.788) 4.411 14.982 ( 1.399 0.000 7.156) 7.292 15.708 ( -1.925 0.000 -2.235) 2.950======================= Grid point 183 (36/112) =======================q-point: ( 0.08 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( 5.890 5.890 16.143) 18.165 0.629 ( 11.952 11.952 5.639) 17.818 1.417 ( 29.987 29.987 0.720) 42.414 1.865 ( 7.013 7.013 -2.259) 10.172 1.985 ( 11.453 11.453 3.394) 16.549 2.857 ( 2.871 2.871 -0.325) 4.074 3.036 ( 0.071 0.071 -7.814) 7.814 3.253 ( 3.711 3.711 -2.748) 5.924 3.410 ( 7.791 7.791 -0.369) 11.024 3.689 ( 1.905 1.905 -6.143) 6.708 3.979 ( -5.469 -5.469 15.741) 17.539 5.714 ( -8.693 -8.693 1.166) 12.349 8.661 ( 0.056 0.056 0.383) 0.391 9.046 ( -4.971 -4.971 0.813) 7.077 9.606 ( -2.637 -2.637 0.560) 3.772 9.734 ( 24.366 24.366 1.448) 34.490 11.364 ( 40.037 40.037 -52.522) 77.230 12.927 ( -3.760 -3.760 -0.902) 5.394 13.432 ( -16.220 -16.220 35.675) 42.413 13.886 ( -7.584 -7.584 0.174) 10.727 13.913 ( -7.920 -7.920 0.152) 11.202 14.308 ( 10.917 10.917 4.187) 15.996 16.001 ( 1.004 1.004 -18.699) 18.752 16.202 ( 5.332 5.332 -17.611) 19.157======================= Grid point 184 (37/112) =======================q-point: ( 0.15 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( 14.886 6.491 8.048) 18.125 1.047 ( 24.407 -5.217 2.680) 25.102 1.965 ( 10.377 13.834 -1.943) 17.402 2.017 ( 22.283 18.720 -2.627) 29.221 2.343 ( 21.903 4.473 5.902) 23.121 2.928 ( 3.982 3.536 -0.485) 5.347 3.036 ( 0.508 -5.085 -5.850) 7.768 3.317 ( 1.526 3.243 1.546) 3.904 3.508 ( 2.075 13.037 -1.977) 13.349 3.745 ( 1.845 1.285 1.063) 2.487 4.028 ( 12.000 0.456 -0.245) 12.011 5.487 ( -13.190 -4.836 1.977) 14.187 8.862 ( 17.958 -18.712 0.142) 25.935 9.062 ( 4.477 -20.051 2.339) 20.677 9.517 ( -4.673 -3.952 0.709) 6.161 10.233 ( 24.198 22.094 2.087) 32.833 11.972 ( 21.660 19.835 -25.898) 39.157 12.820 ( -7.212 -5.845 0.549) 9.299 13.107 ( -13.575 -4.695 23.307) 27.378 13.734 ( -9.674 -13.770 0.416) 16.834 13.749 ( -7.457 -14.577 0.399) 16.378 14.546 ( 12.600 15.262 6.522) 20.838 15.862 ( -10.958 -3.825 -3.232) 12.048 16.314 ( 2.497 16.279 -24.494) 29.516======================= Grid point 185 (38/112) =======================q-point: ( 0.23 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.173 ( 19.120 5.530 4.134) 20.328 1.508 ( 20.768 -5.392 0.829) 21.472 2.080 ( 5.067 12.374 -0.144) 13.372 2.467 ( 17.939 12.190 -5.988) 22.501 2.781 ( 19.469 1.573 7.468) 20.911 3.005 ( 3.773 0.390 -1.864) 4.226 3.073 ( 3.416 -2.259 -2.719) 4.916 3.319 ( -0.761 2.564 3.168) 4.146 3.530 ( 0.974 9.544 -2.294) 9.864 3.799 ( 4.901 8.481 -2.200) 10.039 4.360 ( 18.834 -0.500 -2.175) 18.966 5.228 ( -11.630 -2.783 2.412) 12.199 9.024 ( -11.022 -8.046 3.916) 14.197 9.319 ( 25.856 -26.588 0.114) 37.087 9.572 ( 12.934 -29.173 -0.080) 31.912 10.675 ( 19.980 14.322 1.647) 24.638 12.267 ( 8.225 13.415 -8.476) 17.873 12.627 ( -11.220 -2.364 6.564) 13.212 12.963 ( -1.020 -3.194 1.119) 3.534 13.505 ( -13.129 -17.118 1.052) 21.599 13.592 ( -8.409 -18.079 0.069) 19.939 14.799 ( 12.378 18.441 7.891) 23.570 15.615 ( -13.273 -2.529 -0.617) 13.526 16.297 ( -3.533 20.952 -16.834) 27.108======================= Grid point 186 (39/112) =======================q-point: ( 0.31 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( 20.026 4.725 3.074) 20.805 1.859 ( 14.231 -1.796 -0.187) 14.345 2.172 ( 4.082 13.154 0.574) 13.785 2.705 ( 6.327 8.250 -6.487) 12.254 2.997 ( 2.991 -2.453 0.700) 3.931 3.116 ( 5.285 -1.708 1.032) 5.649 3.163 ( 4.946 4.421 2.030) 6.937 3.305 ( -0.228 2.801 1.745) 3.308 3.569 ( 2.849 3.132 -2.568) 4.952 3.971 ( 12.317 11.215 -3.480) 17.017 4.725 ( 16.936 -0.295 -1.701) 17.024 5.060 ( -4.553 -2.570 2.122) 5.642 8.691 ( -19.855 0.162 1.746) 19.932 9.861 ( 27.361 -29.411 -0.067) 40.170 9.933 ( 20.558 -43.427 0.520) 48.050 11.033 ( 16.061 1.805 0.724) 16.178 12.332 ( -0.287 8.940 -0.025) 8.945 12.425 ( -8.209 2.369 3.313) 9.163 12.989 ( 0.506 -9.887 -5.138) 11.154 13.212 ( -15.981 -17.806 1.272) 23.960 13.435 ( -5.900 -16.223 -0.154) 17.263 15.025 ( 9.954 20.711 8.698) 24.570 15.351 ( -12.745 0.229 -0.068) 12.748 16.199 ( -5.686 23.745 -10.524) 26.588======================= Grid point 187 (40/112) =======================q-point: ( 0.38 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.950 ( 17.490 4.316 3.467) 18.345 2.078 ( 7.854 0.852 -0.893) 7.950 2.242 ( 2.794 14.222 0.940) 14.524 2.769 ( 1.247 8.113 -6.009) 10.173 3.011 ( -0.518 -1.870 -1.414) 2.401 3.140 ( -2.894 1.806 2.761) 4.388 3.226 ( 2.431 3.106 0.164) 3.948 3.320 ( 0.995 2.233 0.040) 2.445 3.620 ( 1.723 0.501 -0.741) 1.941 4.239 ( 12.735 8.997 -4.284) 16.170 5.012 ( 11.313 -0.039 -1.213) 11.378 5.046 ( 2.341 -3.118 1.910) 4.342 8.303 ( -17.445 2.521 -2.215) 17.765 10.326 ( 17.491 -43.761 0.472) 47.129 10.371 ( 22.587 -28.119 0.081) 36.068 11.320 ( 12.490 -16.581 0.509) 20.766 12.288 ( -2.703 15.446 1.847) 15.789 12.335 ( -0.977 -3.870 0.491) 4.022 12.853 ( -15.625 -17.540 -0.476) 23.495 12.912 ( -11.750 -24.991 -1.539) 27.658 13.407 ( 2.290 -6.072 -1.232) 6.605 15.126 ( -9.116 4.211 -0.337) 10.047 15.186 ( 5.855 22.218 8.734) 24.580 16.091 ( -4.630 25.449 -6.267) 26.615======================= Grid point 188 (41/112) =======================q-point: ( 0.46 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.177 ( 2.509 2.051 -1.338) 3.506 2.223 ( 8.287 5.893 4.068) 10.952 2.279 ( 0.722 13.185 1.765) 13.323 2.778 ( -0.033 8.753 -5.931) 10.573 3.006 ( 0.409 0.287 -0.137) 0.518 3.060 ( -3.643 1.362 0.024) 3.889 3.262 ( 0.984 1.979 -0.443) 2.254 3.328 ( 0.002 2.158 -0.454) 2.205 3.637 ( 0.249 0.499 0.015) 0.558 4.424 ( 5.031 7.191 -4.983) 10.092 5.100 ( 2.015 -3.416 2.104) 4.490 5.169 ( 3.992 0.110 -0.927) 4.099 8.049 ( -6.971 3.545 -5.251) 9.420 10.581 ( 6.999 -37.521 0.004) 38.168 10.707 ( 9.525 -24.549 0.335) 26.334 11.510 ( 5.589 -35.939 1.071) 36.387 12.303 ( 4.846 6.225 0.412) 7.900 12.348 ( 1.664 -0.192 1.746) 2.420 12.534 ( -13.961 2.933 0.440) 14.272 12.698 ( -7.921 -44.566 -2.134) 45.315 13.458 ( 1.700 -3.997 -1.304) 4.535 14.999 ( -3.323 7.239 -0.765) 8.002 15.263 ( 1.840 23.381 8.297) 24.877 16.027 ( -1.692 26.246 -3.826) 26.577======================= Grid point 197 (42/112) =======================q-point: ( 0.15 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.030 ( 13.532 13.532 4.974) 19.773 1.130 ( 13.218 13.218 2.392) 18.845 2.241 ( 11.360 11.360 -2.539) 16.265 2.353 ( 14.409 14.409 -1.090) 20.406 2.552 ( 16.653 16.653 4.909) 24.058 2.961 ( -1.936 -1.936 -5.725) 6.346 3.021 ( 4.966 4.966 -0.677) 7.055 3.349 ( 0.382 0.382 4.788) 4.819 3.746 ( 2.304 2.304 -5.481) 6.377 3.831 ( 12.684 12.684 -0.032) 17.938 4.086 ( 7.455 7.455 -0.891) 10.580 5.344 ( -9.141 -9.141 2.328) 13.136 8.638 ( -1.783 -1.783 0.446) 2.561 8.748 ( -9.787 -9.787 2.190) 14.013 9.409 ( -7.682 -7.682 0.973) 10.907 10.595 ( 13.550 13.550 3.370) 19.457 12.350 ( 16.191 16.191 -12.827) 26.246 12.645 ( -11.248 -11.248 -2.281) 16.070 13.015 ( -3.501 -3.501 15.476) 16.248 13.434 ( -16.126 -16.126 0.667) 22.815 13.473 ( -12.261 -12.261 0.581) 17.349 14.874 ( 16.898 16.898 7.440) 25.029 15.729 ( -8.678 -8.678 -0.795) 12.298 16.594 ( 9.809 9.809 -21.095) 25.247======================= Grid point 198 (43/112) =======================q-point: ( 0.23 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 17.684 11.681 2.914) 21.393 1.488 ( 20.303 4.639 1.228) 20.863 2.391 ( 5.675 17.522 -0.205) 18.419 2.666 ( 14.691 6.049 -1.577) 15.966 2.847 ( 8.804 3.676 2.223) 9.797 2.975 ( 5.631 1.678 -3.877) 7.039 3.131 ( 6.124 4.449 -0.857) 7.618 3.348 ( -0.034 1.095 4.349) 4.484 3.727 ( -2.628 8.631 -4.942) 10.287 4.050 ( 9.511 15.886 -1.678) 18.591 4.367 ( 18.348 2.023 -1.334) 18.507 5.145 ( -9.971 -5.561 2.473) 11.682 8.668 ( 1.849 -23.940 2.576) 24.149 8.789 ( 14.552 -22.661 0.294) 26.933 9.201 ( -12.342 -10.471 0.643) 16.198 10.784 ( 6.078 -2.075 3.057) 7.113 12.375 ( -13.226 -14.689 -2.564) 19.931 12.606 ( 6.562 11.260 -1.511) 13.120 12.966 ( -3.786 1.903 1.529) 4.505 13.113 ( -14.211 -20.317 2.139) 24.886 13.256 ( -8.834 -14.471 0.667) 16.968 15.201 ( 15.474 20.571 7.999) 26.955 15.542 ( -9.547 -4.323 -0.100) 10.480 16.698 ( 1.262 16.772 -14.670) 22.319======================= Grid point 199 (44/112) =======================q-point: ( 0.31 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.717 ( 19.091 10.140 2.221) 21.731 1.871 ( 16.940 3.885 -0.023) 17.380 2.498 ( 5.153 18.003 1.133) 18.760 2.852 ( 4.186 4.565 -3.680) 7.205 2.958 ( 4.885 -0.170 -1.933) 5.256 3.117 ( 5.255 2.737 0.892) 5.992 3.263 ( 6.216 4.039 0.031) 7.413 3.358 ( 0.962 2.564 3.162) 4.183 3.670 ( -2.393 7.021 -4.053) 8.453 4.256 ( 11.149 16.337 -2.687) 19.960 4.732 ( 17.092 1.413 -0.962) 17.177 4.986 ( -5.046 -4.755 2.149) 7.259 8.651 ( -9.980 -7.128 2.236) 12.467 9.066 ( 6.186 -39.268 -0.263) 39.753 9.184 ( 23.043 -34.724 -0.040) 41.674 10.853 ( 0.809 -16.437 1.556) 16.530 12.108 ( -13.191 -26.365 -1.850) 29.539 12.555 ( -13.417 -5.874 1.668) 14.741 12.802 ( -8.073 -5.513 -2.648) 10.128 12.920 ( -7.183 -3.043 3.495) 8.548 13.196 ( 2.180 -8.519 -1.165) 8.870 15.367 ( -7.533 1.765 -0.190) 7.739 15.477 ( 11.881 22.791 8.360) 27.028 16.675 ( -2.883 21.318 -9.675) 23.588======================= Grid point 200 (45/112) =======================q-point: ( 0.38 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.087 ( 17.133 9.136 2.122) 19.532 2.139 ( 9.819 5.783 -0.988) 11.438 2.593 ( 4.138 19.305 1.446) 19.796 2.919 ( 3.195 3.489 -3.424) 5.840 3.000 ( -0.595 3.347 -3.645) 4.984 3.168 ( -0.086 3.016 1.332) 3.299 3.340 ( 1.555 4.840 0.710) 5.133 3.374 ( 0.438 4.047 2.232) 4.642 3.648 ( 0.056 2.971 -2.941) 4.181 4.475 ( 9.938 13.911 -3.124) 17.379 4.955 ( 1.443 -5.840 1.822) 6.285 5.022 ( 11.558 1.352 -0.677) 11.657 8.352 ( -15.502 1.370 -1.566) 15.641 9.366 ( 19.930 -50.158 0.697) 53.977 9.678 ( 24.997 -38.497 -0.079) 45.900 10.799 ( -6.747 -31.726 0.698) 32.443 11.844 ( -13.447 -40.334 -1.489) 42.542 12.238 ( -14.807 -21.594 0.958) 26.201 12.573 ( -12.537 -5.907 -0.154) 13.860 12.873 ( 0.057 14.174 1.875) 14.298 13.252 ( 2.444 -10.262 -1.534) 10.660 15.251 ( -4.102 8.244 -0.558) 9.225 15.668 ( 7.113 23.900 8.415) 26.317 16.609 ( -3.189 23.798 -6.516) 24.879======================= Grid point 201 (46/112) =======================q-point: ( 0.46 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.259 ( 2.926 6.588 -1.933) 7.463 2.368 ( 8.909 9.156 2.759) 13.070 2.649 ( 1.175 21.314 1.284) 21.385 2.951 ( -1.409 7.172 -2.760) 7.813 2.989 ( 1.550 -1.966 -3.762) 4.519 3.134 ( -2.096 7.388 0.809) 7.722 3.353 ( 0.214 5.025 0.293) 5.038 3.377 ( -0.044 3.803 1.704) 4.168 3.654 ( 0.238 1.414 -2.077) 2.524 4.620 ( 3.972 11.890 -3.472) 13.007 4.999 ( 1.797 -6.524 1.891) 7.026 5.180 ( 4.067 1.321 -0.516) 4.308 8.121 ( -6.403 2.267 -3.982) 7.874 9.751 ( 14.850 -43.120 0.180) 45.606 10.098 ( 13.770 -34.454 0.263) 37.105 10.604 ( -9.941 -50.987 1.157) 51.960 11.596 ( -9.083 -55.007 -1.484) 55.772 12.032 ( -5.246 -22.376 0.620) 22.991 12.386 ( -5.131 -3.906 1.050) 6.533 12.878 ( 0.182 19.055 0.798) 19.072 13.284 ( 0.727 -12.973 -1.408) 13.069 15.200 ( -1.159 12.336 -0.765) 12.414 15.761 ( 2.290 24.402 8.221) 25.851 16.562 ( -1.273 24.828 -4.886) 25.336======================= Grid point 211 (47/112) =======================q-point: ( 0.23 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( 15.784 15.784 2.034) 22.414 1.693 ( 14.875 14.875 1.026) 21.062 2.738 ( 13.173 13.173 -2.095) 18.747 2.748 ( 6.950 6.950 3.470) 10.423 2.864 ( 0.084 0.084 -3.248) 3.251 3.101 ( 7.257 7.257 -1.728) 10.407 3.219 ( 4.611 4.611 -0.923) 6.587 3.373 ( 1.488 1.488 3.741) 4.293 3.833 ( 1.607 1.607 -6.351) 6.745 4.372 ( 13.820 13.820 0.110) 19.545 4.490 ( 11.964 11.964 -1.641) 16.999 5.012 ( -7.378 -7.378 2.425) 10.712 8.272 ( -13.242 -13.242 2.006) 18.834 8.505 ( -5.183 -5.183 -0.055) 7.330 8.977 ( -13.855 -13.855 0.915) 19.616 10.671 ( -7.637 -7.637 2.953) 11.196 11.967 ( -22.797 -22.797 -2.138) 32.311 12.616 ( -24.875 -24.875 0.740) 35.186 12.844 ( 9.153 9.153 -1.652) 13.050 12.993 ( -11.300 -11.300 0.839) 16.003 13.057 ( 1.624 1.624 1.891) 2.975 15.463 ( -3.006 -3.006 -0.165) 4.254 15.589 ( 17.684 17.684 7.935) 26.238 16.934 ( 7.126 7.126 -11.116) 15.005======================= Grid point 212 (48/112) =======================q-point: ( 0.31 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.961 ( 17.592 13.997 1.556) 22.534 2.024 ( 16.745 11.221 0.243) 20.159 2.825 ( 4.591 12.466 2.530) 13.524 2.880 ( 1.885 0.492 -3.829) 4.296 3.032 ( 11.259 7.805 -0.982) 13.735 3.205 ( 3.619 5.010 -0.609) 6.211 3.321 ( 5.115 2.369 -1.399) 5.807 3.407 ( 1.762 2.346 3.150) 4.305 3.812 ( -2.753 5.907 -5.239) 8.362 4.591 ( 9.756 16.653 -1.175) 19.336 4.798 ( 15.432 5.104 -0.595) 16.265 4.878 ( -4.844 -5.595 2.149) 7.706 8.181 ( 4.301 -30.782 1.517) 31.118 8.568 ( 8.070 -21.917 -0.724) 23.367 8.649 ( -15.369 -13.780 0.816) 20.658 10.498 ( -10.473 -16.994 1.648) 20.030 11.503 ( -23.572 -31.628 -1.361) 39.469 12.103 ( -25.093 -29.793 0.658) 38.958 12.723 ( -13.982 -6.471 -0.327) 15.410 12.982 ( 2.072 -6.233 -2.392) 6.991 13.094 ( 2.842 5.883 3.276) 7.308 15.431 ( -0.276 4.597 -0.488) 4.631 15.895 ( 12.798 18.536 7.689) 23.801 17.007 ( 0.835 11.853 -8.013) 14.332======================= Grid point 213 (49/112) =======================q-point: ( 0.38 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.295 ( 12.757 11.511 -0.501) 17.190 2.320 ( 14.553 12.124 0.882) 18.962 2.918 ( 4.272 10.873 2.542) 11.955 2.926 ( 2.299 0.222 -3.659) 4.327 3.175 ( 3.366 13.416 -1.060) 13.872 3.263 ( 2.069 5.851 0.300) 6.214 3.397 ( 2.019 2.249 -0.092) 3.024 3.446 ( 2.348 1.960 1.426) 3.375 3.750 ( -2.977 6.466 -4.130) 8.230 4.761 ( 6.188 11.089 -1.526) 12.790 4.827 ( 1.426 -3.686 1.569) 4.252 5.077 ( 11.080 4.271 -0.202) 11.877 8.255 ( -14.944 -21.606 -1.104) 26.293 8.448 ( 18.770 -30.995 1.078) 36.252 8.935 ( 22.806 -33.718 -0.109) 40.707 10.192 ( -21.630 -26.092 0.458) 33.895 11.021 ( -24.860 -39.741 -0.605) 46.880 11.679 ( -15.888 -32.836 0.775) 36.486 12.440 ( -13.285 -8.278 0.020) 15.654 12.973 ( -1.529 -17.324 -1.667) 17.471 13.161 ( 2.941 12.184 1.915) 12.680 15.444 ( 1.222 10.627 -0.808) 10.728 16.096 ( 7.404 18.574 7.427) 21.330 16.996 ( -1.313 14.755 -5.925) 15.954======================= Grid point 214 (50/112) =======================q-point: ( 0.46 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.441 ( 3.379 11.510 -2.009) 12.163 2.584 ( 8.846 12.224 1.054) 15.126 2.957 ( 0.724 -0.602 -3.165) 3.302 2.972 ( 0.716 7.302 2.628) 7.794 3.185 ( -1.104 20.032 0.352) 20.065 3.297 ( 1.260 7.059 -1.070) 7.250 3.411 ( -0.030 2.417 1.609) 2.904 3.488 ( 1.361 5.000 0.151) 5.184 3.706 ( -1.248 4.075 -3.623) 5.594 4.824 ( 1.547 -5.023 0.254) 5.262 4.899 ( 2.818 9.671 -0.482) 10.085 5.229 ( 3.917 3.656 -0.118) 5.360 8.021 ( -6.517 -16.635 -1.841) 17.961 8.960 ( 29.651 -34.301 0.164) 45.341 9.398 ( 18.958 -34.140 0.031) 39.051 9.645 ( -30.911 -39.511 0.000) 50.166 10.551 ( -18.614 -47.678 -0.067) 51.183 11.485 ( -4.268 -32.261 0.921) 32.555 12.242 ( -5.501 -10.278 0.354) 11.663 12.948 ( -0.720 -20.519 -1.473) 20.584 13.200 ( 0.974 13.113 1.168) 13.201 15.465 ( 0.692 13.650 -0.941) 13.700 16.193 ( 2.369 18.463 7.202) 19.960 16.972 ( -0.733 16.036 -4.860) 16.772======================= Grid point 225 (51/112) =======================q-point: ( 0.31 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.264 ( 15.966 15.966 1.314) 22.617 2.293 ( 14.682 14.682 0.151) 20.764 2.908 ( 2.285 2.285 -3.981) 5.128 2.979 ( 5.300 5.300 3.171) 8.139 3.251 ( 10.901 10.901 -3.433) 15.794 3.283 ( 2.955 2.955 -1.520) 4.447 3.394 ( 5.621 5.621 1.215) 8.041 3.448 ( 1.674 1.674 3.246) 4.018 3.879 ( 0.830 0.830 -5.249) 5.378 4.742 ( -5.931 -5.931 1.591) 8.537 4.891 ( 11.747 11.747 0.098) 16.613 4.965 ( 10.554 10.554 -0.690) 14.942 7.716 ( -14.539 -14.539 0.613) 20.571 8.293 ( -4.560 -4.560 -0.393) 6.461 8.350 ( -15.945 -15.945 0.741) 22.562 10.201 ( -14.038 -14.038 1.569) 19.915 10.885 ( -30.199 -30.199 -0.533) 42.711 11.475 ( -31.437 -31.437 0.226) 44.459 12.551 ( -11.417 -11.417 0.185) 16.147 12.745 ( -12.935 -12.935 -2.278) 18.434 13.254 ( 6.957 6.957 2.466) 10.144 15.541 ( 6.039 6.039 -0.848) 8.582 16.207 ( 12.676 12.676 6.953) 19.228 17.162 ( 4.371 4.371 -6.324) 8.843======================= Grid point 226 (52/112) =======================q-point: ( 0.38 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 10.928 13.784 -0.513) 17.598 2.587 ( 15.174 14.032 1.207) 20.702 2.953 ( 1.634 2.375 -3.187) 4.298 3.071 ( 3.506 6.534 2.560) 7.845 3.341 ( 3.118 3.596 -1.100) 4.885 3.415 ( 6.023 3.438 -2.539) 7.385 3.473 ( 1.307 1.260 2.706) 3.258 3.532 ( 6.431 14.739 1.205) 16.126 3.860 ( -2.371 3.766 -4.431) 6.280 4.650 ( -2.656 -8.225 1.237) 8.731 5.064 ( 6.552 13.266 -0.361) 14.800 5.187 ( 9.758 6.334 -0.127) 11.634 7.562 ( -4.369 -32.133 -0.020) 32.429 8.099 ( -3.332 -17.176 0.084) 17.497 8.412 ( 14.672 -17.168 -0.074) 22.583 9.829 ( -25.797 -10.700 0.979) 27.946 10.293 ( -29.268 -32.995 0.213) 44.106 10.956 ( -17.889 -38.710 0.460) 42.646 12.252 ( -16.386 -10.000 -0.278) 19.198 12.556 ( -6.153 -23.506 -1.352) 24.336 13.359 ( 3.692 7.572 1.751) 8.604 15.654 ( 4.856 9.933 -1.125) 11.114 16.403 ( 7.056 12.171 6.356) 15.437 17.207 ( 0.679 6.870 -5.072) 8.567======================= Grid point 227 (53/112) =======================q-point: ( 0.46 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.699 ( 3.731 13.459 -1.545) 14.052 2.845 ( 8.948 13.486 0.530) 16.193 2.967 ( 0.130 1.635 -1.376) 2.141 3.094 ( -1.221 6.602 2.953) 7.334 3.387 ( 1.222 2.888 -1.078) 3.316 3.458 ( 0.088 2.563 2.051) 3.284 3.565 ( 5.202 3.171 -1.041) 6.180 3.607 ( 1.290 19.637 0.415) 19.684 3.800 ( -2.851 4.447 -3.885) 6.557 4.635 ( 0.353 -10.651 0.835) 10.690 5.157 ( 2.474 12.604 -0.439) 12.852 5.322 ( 3.520 5.382 0.027) 6.431 7.456 ( -4.372 -34.592 0.036) 34.867 8.295 ( 17.771 -32.786 -1.182) 37.311 8.797 ( 19.174 -24.765 -0.216) 31.321 9.228 ( -28.014 -4.580 0.247) 28.387 9.744 ( -22.498 -32.539 1.082) 39.574 10.761 ( -3.640 -39.540 1.189) 39.725 11.998 ( -7.306 -13.483 -0.191) 15.336 12.477 ( -1.947 -25.993 -1.296) 26.098 13.406 ( 1.131 7.721 1.416) 7.930 15.722 ( 1.824 11.660 -1.264) 11.869 16.494 ( 2.219 11.806 6.013) 13.434 17.209 ( -0.118 8.091 -4.416) 9.219======================= Grid point 239 (54/112) =======================q-point: ( 0.38 0.38 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.797 ( 9.506 9.506 0.238) 13.445 2.867 ( 13.688 13.688 1.422) 19.410 3.002 ( 1.818 1.818 -2.131) 3.340 3.197 ( 5.342 5.342 2.007) 7.817 3.419 ( 4.333 4.333 -0.841) 6.185 3.478 ( 4.257 4.257 -2.387) 6.476 3.495 ( 1.075 1.075 2.850) 3.230 3.806 ( 11.234 11.234 0.372) 15.891 3.892 ( -0.406 -0.406 -4.120) 4.160 4.499 ( -6.297 -6.297 0.858) 8.947 5.283 ( 7.670 7.670 -0.009) 10.847 5.317 ( 6.791 6.791 -0.165) 9.605 7.065 ( -18.267 -18.267 0.255) 25.834 7.805 ( -9.022 -9.022 -1.142) 12.810 8.271 ( 2.526 2.526 -0.063) 3.572 9.651 ( -12.477 -12.477 2.023) 17.761 9.702 ( -26.324 -26.324 0.874) 37.239 10.228 ( -28.890 -28.890 0.214) 40.858 12.051 ( -13.459 -13.459 -0.436) 19.038 12.096 ( -17.097 -17.097 -1.090) 24.204 13.470 ( 3.822 3.822 1.627) 5.645 15.824 ( 6.827 6.827 -1.419) 9.759 16.588 ( 6.557 6.557 5.506) 10.784 17.292 ( 2.253 2.253 -4.350) 5.392======================= Grid point 240 (55/112) =======================q-point: ( 0.46 0.38 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 3.784 8.110 0.040) 8.950 3.010 ( -0.738 2.459 0.088) 2.569 3.104 ( 9.003 11.653 1.644) 14.817 3.242 ( -1.348 7.345 2.689) 7.937 3.466 ( 0.831 6.282 -1.252) 6.459 3.513 ( 0.890 3.242 1.581) 3.715 3.615 ( 6.486 1.796 -1.752) 6.954 3.853 ( -2.735 0.973 -3.887) 4.852 3.952 ( 3.161 13.987 0.092) 14.341 4.422 ( -1.423 -10.262 0.312) 10.365 5.374 ( 2.208 8.788 -0.074) 9.062 5.428 ( 3.130 4.772 -0.009) 5.707 6.813 ( -6.710 -27.457 0.789) 28.276 7.778 ( 3.550 -16.907 -3.222) 17.574 8.436 ( 9.895 -11.590 -0.642) 15.253 9.245 ( -18.093 0.915 1.617) 18.188 9.263 ( -16.218 -13.598 2.055) 21.264 9.959 ( -3.080 -38.769 1.508) 38.921 11.737 ( -9.608 -11.714 -0.494) 15.158 11.953 ( -3.240 -24.964 -0.905) 25.190 13.519 ( 1.141 3.813 1.542) 4.269 15.918 ( 2.411 7.657 -1.592) 8.184 16.672 ( 2.027 6.239 5.043) 8.274 17.315 ( 0.402 3.086 -3.954) 5.032======================= Grid point 253 (56/112) =======================q-point: ( 0.46 0.46 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.023 ( 2.353 2.353 1.907) 3.835 3.042 ( 0.382 0.382 1.566) 1.657 3.284 ( 5.806 5.806 3.063) 8.764 3.334 ( 1.145 1.145 3.374) 3.743 3.586 ( 3.779 3.779 -0.278) 5.351 3.619 ( 4.388 4.388 -1.656) 6.422 3.644 ( 2.945 2.945 -2.396) 4.805 3.831 ( -2.548 -2.548 -3.589) 5.086 4.151 ( 5.028 5.028 -0.417) 7.123 4.257 ( -4.853 -4.853 -0.216) 6.867 5.494 ( 2.780 2.780 -0.027) 3.931 5.499 ( 2.295 2.295 -0.013) 3.246 6.423 ( -10.464 -10.464 1.140) 14.843 7.617 ( -1.504 -1.504 -5.602) 5.992 8.303 ( -2.769 -2.769 -1.278) 4.119 9.078 ( -3.526 -3.526 2.838) 5.737 9.283 ( -5.130 -5.130 2.735) 7.753 9.358 ( -12.457 -12.457 2.231) 17.757 11.562 ( -7.744 -7.744 -0.606) 10.968 11.570 ( -8.267 -8.267 -0.552) 11.704 13.566 ( 1.120 1.120 1.583) 2.240 16.021 ( 2.653 2.653 -1.793) 4.158 16.751 ( 1.908 1.908 4.510) 5.255 17.350 ( 0.692 0.692 -3.682) 3.810======================= Grid point 338 (57/112) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.521 ( 0.000 0.000 9.237) 9.237 0.521 ( -0.000 0.000 9.237) 9.237 1.103 ( 0.000 0.000 20.508) 20.508 1.674 ( -0.000 -0.000 -2.357) 2.357 1.674 ( 0.000 0.000 -2.357) 2.357 2.795 ( 0.000 0.000 -0.277) 0.277 2.795 ( 0.000 0.000 -0.277) 0.277 3.236 ( -0.000 -0.000 -0.597) 0.597 3.236 ( 0.000 0.000 -0.597) 0.597 3.353 ( 0.000 0.000 -12.395) 12.395 4.877 ( 0.000 0.000 5.401) 5.401 5.926 ( 0.000 0.000 -0.297) 0.297 8.659 ( 0.000 0.000 0.069) 0.069 8.659 ( 0.000 0.000 0.069) 0.069 9.143 ( -0.000 0.000 -0.061) 0.061 9.143 ( -0.000 -0.000 -0.061) 0.061 9.659 ( 0.000 0.000 0.270) 0.270 12.992 ( 0.000 0.000 -0.172) 0.172 14.045 ( 0.000 0.000 0.255) 0.255 14.045 ( 0.000 0.000 0.255) 0.255 14.068 ( 0.000 0.000 -0.158) 0.158 14.068 ( 0.000 0.000 -0.158) 0.158 15.682 ( 0.000 0.000 6.212) 6.212 16.238 ( -0.000 0.000 -1.489) 1.489======================= Grid point 339 (58/112) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( 21.411 0.000 5.400) 22.081 0.856 ( 11.743 0.000 12.568) 17.200 1.080 ( 15.131 0.000 4.061) 15.667 1.719 ( 4.213 0.000 -1.970) 4.651 1.931 ( 21.003 0.000 2.906) 21.203 2.820 ( 2.486 0.000 -0.213) 2.495 2.938 ( 9.664 0.000 -0.237) 9.667 3.193 ( 0.257 0.000 -6.866) 6.871 3.228 ( -0.782 0.000 -0.637) 1.008 3.512 ( 12.599 0.000 -7.041) 14.433 4.420 ( -27.538 0.000 11.360) 29.789 5.817 ( -10.005 0.000 0.450) 10.015 8.785 ( 12.369 0.000 0.086) 12.369 9.268 ( 12.323 0.000 -0.064) 12.323 9.325 ( 15.108 0.000 1.484) 15.180 9.650 ( 0.353 0.000 0.285) 0.454 9.869 ( 83.107 0.000 -23.702) 86.421 12.956 ( -3.311 0.000 -0.548) 3.356 13.945 ( -12.805 0.000 6.781) 14.490 14.019 ( -2.626 0.000 0.206) 2.634 14.029 ( -3.862 0.000 -0.120) 3.864 14.216 ( 14.453 0.000 3.569) 14.887 15.537 ( -9.933 0.000 -6.795) 12.035 16.168 ( -6.577 0.000 -1.097) 6.668======================= Grid point 340 (59/112) =======================q-point: ( 0.15 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( 8.432 0.000 8.665) 12.091 1.231 ( 21.288 0.000 2.336) 21.416 1.661 ( 31.077 0.000 -3.161) 31.237 1.826 ( 5.987 0.000 -1.111) 6.090 2.412 ( 25.923 0.000 5.674) 26.537 2.890 ( 4.377 0.000 0.026) 4.377 3.054 ( 3.714 0.000 -2.121) 4.277 3.206 ( -1.406 0.000 -0.779) 1.607 3.298 ( 7.359 0.000 -5.418) 9.138 3.764 ( 6.781 0.000 -1.305) 6.905 4.067 ( -3.346 0.000 3.862) 5.110 5.569 ( -13.842 0.000 1.530) 13.926 9.136 ( 22.173 0.000 0.121) 22.174 9.426 ( -6.958 0.000 3.720) 7.890 9.621 ( 22.512 0.000 -0.063) 22.512 9.874 ( 21.379 0.000 0.837) 21.396 11.208 ( 49.221 0.000 -18.734) 52.666 12.876 ( -4.227 0.000 -1.062) 4.359 13.535 ( -26.526 0.000 13.087) 29.578 13.911 ( -7.895 0.000 0.003) 7.895 13.944 ( -5.034 0.000 0.053) 5.035 14.525 ( 14.727 0.000 12.630) 19.402 15.453 ( 1.860 0.000 -24.770) 24.839 15.988 ( -11.123 0.000 -1.850) 11.275======================= Grid point 341 (60/112) =======================q-point: ( 0.23 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 17.067 0.000 4.832) 17.738 1.611 ( 16.498 0.000 0.751) 16.515 1.942 ( 5.440 0.000 -0.278) 5.447 2.195 ( 21.109 0.000 -4.669) 21.620 2.912 ( 22.397 0.000 6.258) 23.255 2.987 ( 5.003 0.000 0.601) 5.039 3.144 ( 5.020 0.000 -2.612) 5.659 3.175 ( -1.565 0.000 -1.169) 1.953 3.407 ( 3.741 0.000 -2.663) 4.592 3.712 ( -3.061 0.000 0.632) 3.126 4.313 ( 18.979 0.000 -2.614) 19.158 5.302 ( -11.999 0.000 2.067) 12.176 9.167 ( -18.325 0.000 3.936) 18.743 9.639 ( 27.419 0.000 0.146) 27.420 10.143 ( 29.161 0.000 -0.036) 29.161 10.303 ( 20.000 0.000 1.322) 20.044 11.921 ( 24.438 0.000 -6.609) 25.316 12.783 ( -7.870 0.000 3.641) 8.671 13.025 ( -18.594 0.000 2.048) 18.707 13.713 ( -12.020 0.000 0.143) 12.021 13.821 ( -7.168 0.000 -0.137) 7.169 14.790 ( 12.020 0.000 14.980) 19.206 15.508 ( 0.020 0.000 -15.837) 15.837 15.752 ( -10.775 0.000 -8.251) 13.571======================= Grid point 342 (61/112) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( 20.248 0.000 3.816) 20.605 1.888 ( 11.256 0.000 -0.105) 11.257 2.036 ( 3.923 0.000 0.279) 3.933 2.479 ( 7.855 0.000 -5.031) 9.328 3.069 ( 2.308 0.000 1.862) 2.965 3.158 ( 0.689 0.000 -2.192) 2.298 3.181 ( 1.670 0.000 3.189) 3.600 3.220 ( 2.976 0.000 -1.179) 3.201 3.516 ( 7.962 0.000 -0.608) 7.985 3.787 ( 10.713 0.000 -2.728) 11.055 4.687 ( 17.447 0.000 -2.112) 17.575 5.127 ( -4.765 0.000 1.855) 5.113 8.721 ( -25.271 0.000 1.662) 25.325 10.193 ( 27.103 0.000 0.154) 27.104 10.654 ( 15.094 0.000 0.679) 15.109 10.759 ( 31.926 0.000 0.019) 31.926 12.230 ( 7.156 0.000 1.240) 7.262 12.462 ( -17.080 0.000 4.763) 17.732 12.975 ( 7.048 0.000 -6.707) 9.729 13.430 ( -16.252 0.000 0.286) 16.255 13.663 ( -8.518 0.000 -0.347) 8.525 15.001 ( 8.761 0.000 14.439) 16.890 15.346 ( -13.565 0.000 -0.193) 13.567 15.651 ( -1.284 0.000 -16.178) 16.229======================= Grid point 343 (62/112) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.002 ( 19.225 0.000 4.438) 19.731 2.062 ( 6.057 0.000 -0.290) 6.064 2.101 ( 2.740 0.000 0.314) 2.758 2.559 ( 1.493 0.000 -4.735) 4.965 3.071 ( -1.017 0.000 1.196) 1.570 3.119 ( -6.096 0.000 1.002) 6.178 3.206 ( 2.937 0.000 -1.309) 3.215 3.232 ( -0.580 0.000 -3.453) 3.501 3.637 ( 3.153 0.000 1.725) 3.594 4.051 ( 13.009 0.000 -4.382) 13.727 4.983 ( 11.784 0.000 -1.491) 11.878 5.114 ( 2.482 0.000 1.558) 2.931 8.224 ( -22.548 0.000 -2.462) 22.682 10.681 ( 20.767 0.000 0.161) 20.767 10.906 ( 10.170 0.000 0.171) 10.171 11.394 ( 31.137 0.000 0.070) 31.138 12.135 ( -10.958 0.000 3.048) 11.375 12.343 ( 1.235 0.000 0.948) 1.557 13.065 ( -20.288 0.000 0.409) 20.292 13.154 ( 9.021 0.000 -4.350) 10.015 13.494 ( -7.887 0.000 -0.536) 7.905 15.079 ( -11.727 0.000 -0.339) 11.732 15.122 ( 3.000 0.000 12.126) 12.492 15.638 ( 0.024 0.000 -9.447) 9.447======================= Grid point 344 (63/112) =======================q-point: ( 0.46 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.120 ( 0.894 0.000 0.839) 1.226 2.158 ( 1.991 0.000 -0.890) 2.181 2.317 ( 10.365 0.000 6.689) 12.336 2.571 ( 0.080 0.000 -4.286) 4.287 2.986 ( -5.433 0.000 -1.828) 5.732 3.053 ( -0.525 0.000 0.820) 0.974 3.221 ( -0.373 0.000 -4.141) 4.157 3.249 ( 1.163 0.000 -0.798) 1.411 3.661 ( 0.124 0.000 1.782) 1.786 4.240 ( 5.130 0.000 -5.074) 7.215 5.145 ( 4.182 0.000 -1.088) 4.321 5.171 ( 2.032 0.000 1.343) 2.436 7.894 ( -9.074 0.000 -5.501) 10.611 10.979 ( 8.080 0.000 0.178) 8.082 11.051 ( 3.896 0.000 0.162) 3.900 11.968 ( 24.217 0.000 -0.014) 24.217 11.979 ( -4.207 0.000 0.477) 4.234 12.360 ( 0.447 0.000 2.339) 2.381 12.640 ( -20.354 0.000 0.594) 20.363 13.288 ( 3.735 0.000 -2.702) 4.610 13.374 ( -3.494 0.000 -0.659) 3.555 14.908 ( -4.677 0.000 -0.815) 4.748 15.144 ( -0.003 0.000 8.669) 8.669 15.647 ( 0.518 0.000 -3.908) 3.942======================= Grid point 352 (64/112) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( 9.414 9.414 5.605) 14.445 0.899 ( -0.171 -0.171 12.048) 12.051 1.417 ( 26.165 26.165 -0.929) 37.014 1.814 ( 6.736 6.736 -2.710) 9.905 2.074 ( 14.593 14.593 5.208) 21.285 2.851 ( 2.782 2.782 -0.340) 3.949 2.959 ( -0.243 -0.243 -0.439) 0.558 3.174 ( 5.158 5.158 -5.515) 9.145 3.402 ( 7.995 7.995 -0.336) 11.312 3.535 ( 5.143 5.143 -7.688) 10.583 4.239 ( -13.670 -13.670 9.895) 21.718 5.735 ( -7.918 -7.918 0.876) 11.232 8.670 ( 0.346 0.346 0.516) 0.711 9.061 ( -4.267 -4.267 0.639) 6.069 9.619 ( -2.368 -2.368 0.617) 3.405 9.764 ( 25.527 25.527 1.519) 36.133 10.648 ( 54.500 54.500 -23.587) 80.603 12.908 ( -4.464 -4.464 -0.951) 6.385 13.864 ( -12.171 -12.171 11.587) 20.749 13.891 ( -7.536 -7.536 0.241) 10.660 13.915 ( -7.674 -7.674 0.118) 10.853 14.444 ( 15.907 15.907 9.266) 24.329 15.532 ( 1.472 1.472 -19.511) 19.622 16.111 ( -5.414 -5.414 -1.305) 7.767======================= Grid point 353 (65/112) =======================q-point: ( 0.15 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( 9.958 3.690 7.124) 12.788 1.104 ( 21.577 -4.480 2.716) 22.204 1.931 ( 16.219 16.178 -1.351) 22.948 1.962 ( 15.668 15.240 -2.822) 22.038 2.463 ( 22.605 5.387 5.775) 23.945 2.919 ( 3.163 1.708 -0.347) 3.611 2.953 ( 1.468 -4.194 -2.748) 5.225 3.313 ( 5.947 5.554 -1.374) 8.252 3.450 ( 0.341 13.970 -3.402) 14.382 3.744 ( 7.879 -1.456 -1.086) 8.086 4.053 ( 0.618 -0.941 2.425) 2.673 5.525 ( -12.418 -4.526 1.686) 13.325 8.868 ( 17.640 -18.019 0.432) 25.220 9.106 ( 6.932 -21.056 1.907) 22.250 9.532 ( -5.351 -3.436 0.832) 6.413 10.277 ( 24.315 23.654 2.101) 33.987 11.588 ( 37.347 29.626 -14.153) 49.727 12.798 ( -5.961 -7.546 -1.562) 9.743 13.463 ( -24.347 -7.168 12.566) 28.321 13.744 ( -8.187 -13.729 0.533) 15.994 13.760 ( -8.680 -13.895 0.717) 16.399 14.750 ( 14.238 16.741 15.308) 26.783 15.620 ( 5.013 12.264 -24.549) 27.896 15.975 ( -6.942 0.468 -6.054) 9.223======================= Grid point 354 (66/112) =======================q-point: ( 0.23 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 17.110 4.388 4.206) 18.157 1.526 ( 19.379 -4.908 0.867) 20.010 2.076 ( 6.167 12.355 -0.251) 13.811 2.376 ( 16.784 14.294 -3.443) 22.313 2.904 ( 18.211 -0.148 4.969) 18.877 2.957 ( 2.638 -6.178 -2.349) 7.116 3.045 ( 6.895 2.404 -0.526) 7.322 3.366 ( -0.348 6.306 1.819) 6.573 3.465 ( 1.137 7.205 -4.031) 8.334 3.769 ( 1.499 6.938 -0.712) 7.134 4.315 ( 18.983 0.332 -2.172) 19.109 5.275 ( -11.588 -2.723 2.098) 12.088 9.108 ( -11.480 -8.185 4.218) 14.716 9.320 ( 25.389 -26.337 -0.096) 36.582 9.570 ( 13.554 -29.841 -0.200) 32.775 10.710 ( 19.058 15.723 1.648) 24.761 12.142 ( 18.379 17.827 -4.483) 25.994 12.690 ( -4.972 -9.580 0.709) 10.816 13.006 ( -18.335 -1.070 2.840) 18.584 13.527 ( -13.021 -16.143 1.093) 20.769 13.593 ( -8.450 -17.295 0.012) 19.249 15.018 ( 12.766 18.473 15.121) 27.071 15.587 ( -9.144 0.772 -3.544) 9.837 15.917 ( 1.098 19.173 -20.226) 27.891======================= Grid point 355 (67/112) =======================q-point: ( 0.31 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.634 ( 19.868 3.942 3.363) 20.532 1.854 ( 13.343 -1.790 -0.226) 13.464 2.185 ( 4.679 13.704 0.695) 14.497 2.600 ( 6.264 10.250 -4.113) 12.697 2.979 ( 0.697 -6.344 -1.653) 6.593 3.108 ( 4.623 -0.197 -0.609) 4.667 3.235 ( 5.685 3.120 3.203) 7.233 3.335 ( -1.924 5.773 1.229) 6.208 3.518 ( 5.233 0.742 -2.188) 5.721 3.904 ( 11.290 11.394 -2.969) 16.313 4.689 ( 17.493 0.368 -1.749) 17.584 5.102 ( -4.994 -2.563 1.853) 5.911 8.727 ( -23.528 0.301 1.722) 23.593 9.859 ( 27.416 -29.672 -0.085) 40.399 9.943 ( 20.890 -43.574 0.505) 48.326 11.049 ( 15.327 2.867 0.750) 15.611 12.330 ( 2.427 4.131 -0.207) 4.796 12.516 ( -11.646 4.912 6.036) 14.007 12.867 ( 1.528 -8.565 -7.224) 11.308 13.234 ( -16.191 -16.805 0.876) 23.352 13.432 ( -6.606 -16.143 -0.142) 17.443 15.251 ( 9.953 20.291 14.286) 26.737 15.351 ( -12.590 0.466 0.358) 12.603 15.934 ( -0.093 24.080 -16.498) 29.190======================= Grid point 356 (68/112) =======================q-point: ( 0.38 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( 18.043 3.260 3.669) 18.699 2.059 ( 7.587 0.487 -0.839) 7.649 2.263 ( 3.159 14.705 1.151) 15.084 2.669 ( 1.617 9.612 -4.050) 10.555 2.978 ( -0.562 -5.186 -1.787) 5.514 3.144 ( -2.671 -0.058 -1.411) 3.022 3.247 ( -0.188 5.989 1.293) 6.130 3.316 ( -0.227 4.883 -0.405) 4.905 3.619 ( 3.230 -1.604 0.730) 3.679 4.153 ( 11.863 9.826 -4.033) 15.923 4.987 ( 11.832 0.436 -1.243) 11.905 5.081 ( 2.183 -3.206 1.523) 4.167 8.257 ( -21.515 3.015 -2.222) 21.838 10.335 ( 17.121 -43.449 0.455) 46.703 10.372 ( 22.827 -28.295 0.076) 36.355 11.331 ( 12.832 -15.910 0.567) 20.448 12.331 ( -5.681 14.280 2.310) 15.542 12.345 ( 0.458 -5.752 0.463) 5.789 12.824 ( -8.236 -24.299 -2.302) 25.760 12.895 ( -16.840 -14.416 -0.125) 22.169 13.383 ( 1.604 -6.858 -1.170) 7.140 15.118 ( -9.718 3.949 -0.397) 10.497 15.406 ( 5.086 22.879 13.747) 27.172 15.923 ( -0.584 24.321 -11.325) 26.835======================= Grid point 357 (69/112) =======================q-point: ( 0.46 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.150 ( 2.220 1.066 -1.266) 2.769 2.278 ( 3.209 12.968 1.351) 13.427 2.353 ( 7.522 4.762 5.302) 10.361 2.685 ( 0.183 10.052 -3.485) 10.641 2.973 ( 0.638 -3.357 -2.370) 4.158 3.036 ( -5.640 1.985 -2.537) 6.495 3.263 ( 0.714 4.129 0.665) 4.243 3.313 ( -0.044 4.628 -1.040) 4.743 3.648 ( 0.294 -1.265 0.978) 1.626 4.326 ( 4.714 8.359 -4.533) 10.613 5.135 ( 2.107 -3.435 1.344) 4.248 5.149 ( 4.077 0.367 -0.924) 4.196 7.941 ( -8.699 4.414 -5.098) 11.007 10.582 ( 6.657 -37.535 0.072) 38.121 10.713 ( 9.692 -24.436 0.273) 26.289 11.532 ( 6.055 -35.003 1.077) 35.539 12.312 ( 4.461 6.705 0.473) 8.067 12.382 ( 2.846 -2.885 1.581) 4.350 12.544 ( -14.537 2.519 0.578) 14.765 12.654 ( -8.244 -42.261 -2.142) 43.111 13.431 ( 1.817 -4.090 -1.298) 4.660 14.983 ( -3.547 7.287 -0.781) 8.142 15.462 ( 1.011 25.100 11.725) 27.722 15.919 ( 0.089 23.543 -7.379) 24.672======================= Grid point 366 (70/112) =======================q-point: ( 0.15 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.130 ( 11.006 11.006 4.658) 16.247 1.184 ( 12.253 12.253 2.772) 17.548 2.185 ( 11.459 11.459 -2.936) 16.469 2.344 ( 18.131 18.131 0.031) 25.641 2.645 ( 12.938 12.938 4.262) 18.787 2.869 ( -2.068 -2.068 -3.469) 4.537 3.007 ( 4.737 4.737 -0.663) 6.732 3.410 ( 3.298 3.298 1.321) 4.847 3.637 ( 0.006 0.006 -4.956) 4.956 3.831 ( 12.810 12.810 0.004) 18.116 4.073 ( 5.197 5.197 -0.419) 7.362 5.389 ( -8.817 -8.817 2.016) 12.631 8.653 ( -1.815 -1.815 0.925) 2.729 8.788 ( -9.473 -9.473 1.726) 13.507 9.429 ( -7.607 -7.607 0.996) 10.804 10.663 ( 14.252 14.252 3.235) 20.413 12.156 ( 24.941 24.941 -7.217) 36.003 12.597 ( -11.757 -11.757 -2.325) 16.789 13.260 ( -12.374 -12.374 9.485) 19.904 13.447 ( -15.942 -15.942 0.579) 22.553 13.486 ( -11.914 -11.914 0.667) 16.862 15.091 ( 16.878 16.878 15.444) 28.429 15.693 ( -4.944 -4.944 -4.099) 8.104 16.133 ( 13.156 13.156 -23.886) 30.277======================= Grid point 367 (71/112) =======================q-point: ( 0.23 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( 16.502 10.592 3.139) 19.858 1.515 ( 18.852 4.862 1.394) 19.519 2.378 ( 8.203 16.608 -1.006) 18.550 2.651 ( 11.773 11.385 0.037) 16.377 2.850 ( 1.831 -3.255 -1.914) 4.197 2.944 ( 13.529 3.833 0.791) 14.084 3.113 ( 6.131 3.955 -0.848) 7.345 3.429 ( -0.745 1.563 3.885) 4.253 3.610 ( -1.639 5.621 -6.569) 8.799 4.023 ( 7.709 17.337 -1.029) 19.001 4.340 ( 18.731 2.679 -1.261) 18.963 5.193 ( -10.073 -5.543 2.142) 11.695 8.724 ( 3.336 -25.170 2.838) 25.548 8.794 ( 13.616 -22.833 0.183) 26.585 9.214 ( -13.646 -9.527 0.511) 16.650 10.847 ( 4.874 -1.112 3.025) 5.843 12.323 ( -12.246 -13.981 -2.382) 18.738 12.574 ( 13.112 11.350 -1.500) 17.407 12.995 ( -14.623 -2.799 1.247) 14.941 13.157 ( -11.863 -17.422 2.054) 21.177 13.270 ( -9.330 -14.252 0.706) 17.049 15.412 ( 14.726 19.329 13.308) 27.705 15.542 ( -8.438 -3.214 0.475) 9.042 16.350 ( 7.472 20.301 -20.182) 29.585======================= Grid point 368 (72/112) =======================q-point: ( 0.31 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.767 ( 18.895 9.328 2.613) 21.233 1.871 ( 15.635 4.188 -0.036) 16.186 2.522 ( 6.267 18.588 1.174) 19.652 2.789 ( 3.450 4.741 -2.782) 6.489 2.909 ( 3.098 2.215 -2.293) 4.446 3.135 ( 4.872 2.455 0.573) 5.486 3.270 ( 8.073 0.327 0.535) 8.098 3.416 ( -0.095 2.894 2.810) 4.035 3.578 ( -1.007 5.295 -5.008) 7.358 4.205 ( 10.483 17.669 -2.193) 20.662 4.712 ( 17.416 2.238 -0.925) 17.583 5.027 ( -5.535 -4.787 1.825) 7.542 8.698 ( -14.299 -5.612 2.368) 15.543 9.062 ( 8.120 -41.031 -0.123) 41.827 9.180 ( 22.880 -34.727 -0.329) 41.588 10.886 ( -0.664 -16.014 1.585) 16.106 12.069 ( -12.664 -26.659 -1.821) 29.570 12.597 ( -15.303 -9.604 2.541) 18.245 12.752 ( -5.862 -2.874 -2.567) 7.016 12.980 ( -6.280 0.229 2.546) 6.781 13.172 ( 0.380 -10.067 -1.225) 10.148 15.363 ( -7.813 1.558 -0.200) 7.970 15.692 ( 11.808 21.809 13.450) 28.213 16.433 ( 1.486 23.140 -14.724) 27.468======================= Grid point 369 (73/112) =======================q-point: ( 0.38 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.110 ( 9.277 5.653 -0.724) 10.888 2.144 ( 17.039 8.029 2.334) 18.980 2.627 ( 4.140 20.247 1.890) 20.752 2.850 ( 3.005 2.792 -3.484) 5.382 2.936 ( -0.192 6.025 -2.528) 6.537 3.174 ( -0.844 3.099 -0.576) 3.263 3.353 ( 0.980 3.506 0.515) 3.677 3.414 ( -0.418 4.796 1.573) 5.065 3.594 ( 1.952 0.132 -2.199) 2.944 4.414 ( 9.554 15.532 -2.713) 18.436 4.989 ( 1.289 -5.982 1.408) 6.279 5.008 ( 11.734 1.965 -0.665) 11.915 8.319 ( -18.872 2.133 -1.587) 19.058 9.381 ( 19.865 -49.909 0.739) 53.722 9.676 ( 25.290 -38.640 -0.121) 46.180 10.814 ( -6.932 -31.968 0.741) 32.719 11.813 ( -13.274 -39.993 -1.485) 42.164 12.259 ( -15.290 -21.933 1.036) 26.757 12.571 ( -10.696 -5.033 -0.063) 11.821 12.911 ( -1.537 14.307 1.814) 14.503 13.220 ( 2.664 -10.378 -1.635) 10.838 15.239 ( -4.453 8.030 -0.561) 9.199 15.880 ( 6.846 22.811 13.189) 27.224 16.436 ( -0.583 24.357 -11.327) 26.868======================= Grid point 370 (74/112) =======================q-point: ( 0.46 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.220 ( 2.516 6.276 -1.840) 7.008 2.433 ( 9.585 6.905 3.513) 12.324 2.678 ( 0.798 21.960 1.552) 22.029 2.901 ( 1.674 1.239 -3.915) 4.434 2.919 ( -1.045 8.011 -1.408) 8.201 3.121 ( -2.847 5.974 -1.980) 6.907 3.359 ( 0.108 4.732 0.323) 4.744 3.407 ( -0.195 4.730 1.228) 4.891 3.620 ( 0.570 -1.066 -1.170) 1.682 4.554 ( 3.824 13.827 -2.923) 14.641 5.031 ( 1.800 -6.810 1.239) 7.152 5.170 ( 4.158 1.808 -0.511) 4.563 8.040 ( -7.755 3.985 -3.892) 9.548 9.754 ( 14.004 -42.882 0.169) 45.112 10.103 ( 14.098 -34.649 0.240) 37.409 10.628 ( -9.094 -51.787 1.150) 52.592 11.565 ( -9.163 -53.708 -1.450) 54.503 12.045 ( -5.484 -22.121 0.660) 22.800 12.407 ( -4.559 -4.599 1.027) 6.557 12.894 ( -0.353 19.472 0.806) 19.492 13.254 ( 0.793 -13.105 -1.442) 13.208 15.184 ( -1.257 12.256 -0.779) 12.345 15.966 ( 1.995 23.599 12.697) 26.872 16.426 ( -0.270 24.494 -9.409) 26.240======================= Grid point 380 (75/112) =======================q-point: ( 0.23 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( 15.161 15.161 2.364) 21.571 1.716 ( 14.250 14.250 1.186) 20.188 2.692 ( 13.431 13.431 -2.340) 19.139 2.777 ( 1.240 1.240 -2.779) 3.286 2.856 ( 5.683 5.683 5.082) 9.509 3.062 ( 6.787 6.787 -2.638) 9.954 3.201 ( 4.752 4.752 -0.841) 6.773 3.451 ( 0.962 0.962 4.281) 4.492 3.686 ( 1.906 1.906 -8.239) 8.669 4.374 ( 13.842 13.842 0.129) 19.576 4.459 ( 12.210 12.210 -1.348) 17.320 5.058 ( -7.587 -7.587 2.047) 10.923 8.312 ( -13.697 -13.697 1.904) 19.464 8.507 ( -5.513 -5.513 0.215) 7.800 8.994 ( -14.030 -14.030 0.755) 19.855 10.732 ( -8.648 -8.648 2.969) 12.585 11.923 ( -22.125 -22.125 -2.102) 31.359 12.630 ( -25.001 -25.001 0.674) 35.364 12.810 ( 7.901 7.901 -1.665) 11.297 13.010 ( -11.490 -11.490 0.845) 16.271 13.096 ( 2.348 2.348 1.836) 3.794 15.460 ( -3.165 -3.165 -0.177) 4.480 15.793 ( 17.002 17.002 12.679) 27.183 16.665 ( 11.110 11.110 -15.764) 22.257======================= Grid point 381 (76/112) =======================q-point: ( 0.31 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.998 ( 17.187 13.501 2.002) 21.947 2.029 ( 15.729 11.415 0.240) 19.436 2.800 ( 1.889 0.092 -3.895) 4.330 2.876 ( 6.319 15.463 2.078) 16.833 3.027 ( 8.676 5.948 1.133) 10.580 3.185 ( 5.589 2.336 -1.770) 6.310 3.296 ( 4.585 3.619 -1.074) 5.939 3.472 ( 1.033 2.718 3.611) 4.636 3.690 ( -1.121 4.987 -6.899) 8.586 4.570 ( 9.021 18.144 -0.856) 20.281 4.789 ( 16.426 5.488 -0.325) 17.321 4.915 ( -5.778 -6.172 1.596) 8.604 8.212 ( 3.520 -32.133 1.372) 32.354 8.564 ( 8.512 -22.053 0.371) 23.641 8.655 ( -16.692 -12.766 -0.143) 21.015 10.533 ( -11.926 -17.076 1.659) 20.895 11.475 ( -22.736 -30.765 -1.345) 38.278 12.117 ( -25.067 -30.314 0.663) 39.341 12.715 ( -13.429 -4.867 -0.481) 14.292 12.946 ( 1.257 -10.493 -1.302) 10.648 13.149 ( 2.762 8.510 2.303) 9.238 15.420 ( -0.679 4.225 -0.487) 4.307 16.087 ( 12.344 17.416 11.702) 24.344 16.807 ( 3.730 14.045 -12.031) 18.865======================= Grid point 382 (77/112) =======================q-point: ( 0.38 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.281 ( 9.648 11.374 -0.705) 14.931 2.346 ( 16.148 11.967 1.522) 20.157 2.851 ( 2.768 0.630 -3.672) 4.642 2.984 ( 4.466 12.499 4.071) 13.883 3.149 ( 3.968 12.558 -1.758) 13.287 3.263 ( 1.282 6.001 -0.391) 6.149 3.384 ( 4.078 0.894 -0.916) 4.274 3.486 ( 0.414 2.847 2.436) 3.769 3.658 ( -1.725 5.381 -4.911) 7.486 4.738 ( 7.158 15.500 -0.822) 17.092 4.851 ( -0.095 -6.882 0.896) 6.941 5.073 ( 11.236 4.566 -0.203) 12.130 8.233 ( -15.762 -20.306 -1.081) 25.728 8.471 ( 17.549 -31.681 1.098) 36.233 8.932 ( 23.005 -33.671 -0.171) 40.780 10.201 ( -22.577 -26.139 0.452) 34.542 11.009 ( -24.146 -38.726 -0.590) 45.641 11.696 ( -15.676 -33.061 0.817) 36.598 12.441 ( -12.842 -8.502 0.022) 15.401 12.940 ( -1.273 -17.334 -1.484) 17.444 13.198 ( 1.966 12.262 1.710) 12.536 15.427 ( 0.979 10.316 -0.817) 10.395 16.281 ( 7.068 17.109 11.252) 21.663 16.842 ( 0.383 15.925 -9.771) 18.688======================= Grid point 383 (78/112) =======================q-point: ( 0.46 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.402 ( 2.815 11.778 -1.795) 12.241 2.608 ( 8.379 10.695 1.332) 13.652 2.892 ( 1.081 1.082 -3.139) 3.492 3.043 ( 1.196 9.217 4.646) 10.391 3.188 ( -0.125 19.288 -0.225) 19.290 3.261 ( -0.027 7.936 -2.758) 8.401 3.437 ( 0.999 3.156 0.872) 3.423 3.495 ( 0.539 3.587 0.564) 3.671 3.631 ( -0.857 2.681 -3.612) 4.579 4.832 ( 2.226 5.238 0.581) 5.721 4.886 ( 2.040 0.533 -0.805) 2.257 5.227 ( 3.958 3.957 -0.111) 5.598 7.983 ( -7.012 -14.077 -1.827) 15.832 8.963 ( 28.882 -34.879 0.152) 45.285 9.399 ( 19.026 -34.378 0.019) 39.292 9.644 ( -30.879 -40.627 -0.025) 51.030 10.550 ( -18.230 -46.260 -0.022) 49.722 11.504 ( -4.193 -31.934 0.968) 32.223 12.250 ( -5.308 -10.941 0.351) 12.166 12.917 ( -0.736 -20.484 -1.500) 20.552 13.225 ( 0.650 13.449 1.170) 13.516 15.446 ( 0.631 13.366 -0.960) 13.415 16.372 ( 2.196 16.931 11.009) 20.315 16.841 ( -0.139 16.674 -8.687) 18.802======================= Grid point 394 (79/112) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.295 ( 15.768 15.768 1.716) 22.365 2.296 ( 14.351 14.351 0.166) 20.296 2.826 ( 2.506 2.506 -3.970) 5.322 3.060 ( 4.364 4.364 5.156) 8.042 3.187 ( 9.637 9.637 -2.837) 13.921 3.243 ( 3.510 3.510 -2.803) 5.701 3.411 ( 7.284 7.284 0.595) 10.318 3.518 ( 1.721 1.721 3.982) 4.666 3.756 ( 1.526 1.526 -7.008) 7.333 4.776 ( -6.182 -6.182 1.746) 8.915 4.893 ( 11.706 11.706 0.098) 16.555 4.948 ( 10.861 10.861 -0.917) 15.387 7.729 ( -15.313 -15.313 0.562) 21.663 8.289 ( -4.239 -4.239 0.041) 5.994 8.361 ( -16.362 -16.362 0.350) 23.142 10.233 ( -14.201 -14.201 1.577) 20.145 10.874 ( -29.392 -29.392 -0.531) 41.569 11.480 ( -31.727 -31.727 0.223) 44.870 12.555 ( -11.820 -11.820 0.185) 16.716 12.701 ( -12.016 -12.016 -2.043) 17.115 13.302 ( 6.196 6.196 2.235) 9.043 15.523 ( 5.682 5.682 -0.853) 8.081 16.379 ( 11.763 11.763 10.291) 19.562 17.003 ( 6.142 6.142 -9.681) 13.006======================= Grid point 395 (80/112) =======================q-point: ( 0.38 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.545 ( 9.715 14.277 -0.287) 17.271 2.611 ( 15.010 14.247 1.208) 20.730 2.890 ( 3.404 3.091 -2.981) 5.480 3.136 ( 2.996 5.276 3.942) 7.236 3.311 ( 3.332 4.445 -1.998) 5.903 3.365 ( 8.350 2.877 -2.248) 9.113 3.535 ( 0.309 2.666 3.349) 4.292 3.551 ( 5.317 13.917 0.828) 14.921 3.756 ( -1.343 3.705 -5.875) 7.074 4.676 ( -3.163 -8.545 1.244) 9.196 5.056 ( 6.336 13.991 -0.419) 15.364 5.184 ( 10.101 6.261 -0.112) 11.885 7.561 ( -4.620 -31.955 -0.024) 32.288 8.101 ( -4.349 -17.851 0.080) 18.374 8.411 ( 14.799 -17.107 -0.071) 22.620 9.849 ( -26.905 -9.615 0.959) 28.587 10.297 ( -28.484 -32.297 0.218) 43.064 10.966 ( -17.044 -39.148 0.497) 42.700 12.247 ( -16.434 -10.353 -0.289) 19.426 12.529 ( -5.883 -23.143 -1.312) 23.915 13.395 ( 3.211 7.474 1.728) 8.316 15.630 ( 4.629 9.589 -1.144) 10.709 16.560 ( 6.472 10.894 9.406) 15.781 17.076 ( 1.768 7.979 -8.137) 11.533======================= Grid point 396 (81/112) =======================q-point: ( 0.46 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.670 ( 2.947 14.267 -1.304) 14.626 2.853 ( 7.593 13.436 0.272) 15.436 2.942 ( 1.580 3.740 -1.024) 4.187 3.163 ( -0.166 5.339 3.827) 6.570 3.365 ( 1.731 4.493 -0.943) 4.906 3.494 ( 2.129 2.893 0.973) 3.722 3.549 ( 3.039 2.175 -0.093) 3.738 3.611 ( 0.758 18.368 -0.174) 18.384 3.713 ( -2.372 5.002 -4.519) 7.146 4.652 ( 0.118 -11.167 0.852) 11.200 5.147 ( 2.482 13.300 -0.459) 13.538 5.323 ( 3.568 5.400 0.034) 6.472 7.457 ( -4.281 -33.426 0.034) 33.699 8.271 ( 16.471 -34.638 -1.160) 38.372 8.793 ( 18.601 -25.084 -0.217) 31.229 9.233 ( -27.989 -3.178 0.238) 28.170 9.766 ( -21.479 -31.611 1.053) 38.232 10.786 ( -3.199 -39.292 1.242) 39.441 11.994 ( -7.207 -13.934 -0.186) 15.688 12.450 ( -2.006 -25.672 -1.330) 25.785 13.436 ( 0.966 7.923 1.438) 8.110 15.696 ( 1.750 11.287 -1.293) 11.494 16.643 ( 2.011 10.366 8.989) 13.867 17.093 ( 0.251 8.882 -7.401) 11.564======================= Grid point 408 (82/112) =======================q-point: ( 0.38 0.38 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.802 ( 10.136 10.136 0.307) 14.338 2.897 ( 13.840 13.840 1.527) 19.632 2.962 ( 3.863 3.863 -1.832) 5.762 3.242 ( 4.983 4.983 2.398) 7.443 3.401 ( 4.343 4.343 -0.912) 6.210 3.429 ( 4.538 4.538 -2.361) 6.838 3.560 ( 0.485 0.485 3.776) 3.838 3.794 ( 0.057 0.057 -5.728) 5.729 3.812 ( 10.605 10.605 0.252) 14.999 4.516 ( -6.816 -6.816 0.814) 9.673 5.282 ( 7.628 7.628 0.006) 10.788 5.314 ( 6.996 6.996 -0.166) 9.895 7.070 ( -17.756 -17.756 0.231) 25.111 7.782 ( -10.889 -10.889 -1.045) 15.434 8.269 ( 2.317 2.317 -0.147) 3.280 9.694 ( -12.029 -12.029 2.041) 17.134 9.721 ( -25.532 -25.532 0.886) 36.118 10.233 ( -28.397 -28.397 0.212) 40.160 12.042 ( -13.659 -13.659 -0.442) 19.321 12.073 ( -16.762 -16.762 -1.098) 23.730 13.504 ( 3.720 3.720 1.649) 5.513 15.794 ( 6.563 6.563 -1.452) 9.395 16.723 ( 5.726 5.726 8.096) 11.451 17.181 ( 2.985 2.985 -6.950) 8.132======================= Grid point 409 (83/112) =======================q-point: ( 0.46 0.38 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.929 ( 2.852 10.553 0.128) 10.932 3.020 ( 1.709 3.906 0.868) 4.351 3.131 ( 7.848 13.467 0.921) 15.614 3.297 ( 0.380 7.941 2.522) 8.341 3.451 ( 1.191 4.761 0.285) 4.916 3.543 ( 1.919 2.105 0.671) 2.926 3.582 ( 4.538 1.194 -0.633) 4.735 3.758 ( -3.034 1.220 -5.570) 6.459 3.953 ( 3.256 13.364 0.035) 13.755 4.428 ( -1.868 -10.847 0.298) 11.011 5.373 ( 2.217 8.947 -0.069) 9.218 5.428 ( 3.171 4.731 0.005) 5.695 6.830 ( -6.299 -26.907 0.792) 27.645 7.713 ( 1.732 -19.242 -3.052) 19.559 8.422 ( 8.908 -12.256 -0.730) 15.168 9.281 ( -18.061 3.103 1.819) 18.416 9.302 ( -14.903 -13.484 1.739) 20.173 9.991 ( -2.168 -38.253 1.564) 38.346 11.727 ( -9.460 -11.917 -0.507) 15.224 11.934 ( -3.319 -24.522 -0.937) 24.763 13.551 ( 1.096 3.900 1.583) 4.349 15.884 ( 2.313 7.356 -1.635) 7.883 16.796 ( 1.742 5.266 7.438) 9.278 17.213 ( 0.653 3.657 -6.353) 7.359======================= Grid point 422 (84/112) =======================q-point: ( 0.46 0.46 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.066 ( 3.147 3.147 2.337) 5.026 3.079 ( 1.796 1.796 2.052) 3.265 3.350 ( 6.985 6.985 3.169) 10.374 3.415 ( 2.337 2.337 4.881) 5.895 3.560 ( 3.686 3.686 -2.104) 5.621 3.590 ( 2.783 2.783 -2.836) 4.851 3.602 ( 2.058 2.058 -0.045) 2.910 3.741 ( -2.650 -2.650 -5.496) 6.652 4.143 ( 4.873 4.873 -0.414) 6.905 4.252 ( -5.336 -5.336 -0.221) 7.549 5.494 ( 2.791 2.791 -0.013) 3.947 5.499 ( 2.296 2.296 -0.008) 3.247 6.447 ( -10.266 -10.266 1.171) 14.565 7.504 ( -3.388 -3.388 -5.255) 7.111 8.275 ( -3.217 -3.217 -1.335) 4.741 9.133 ( -2.998 -2.998 2.529) 4.937 9.340 ( -4.910 -4.910 2.760) 7.472 9.404 ( -11.295 -11.295 2.215) 16.126 11.549 ( -7.602 -7.602 -0.644) 10.770 11.559 ( -8.249 -8.249 -0.585) 11.680 13.600 ( 1.140 1.140 1.636) 2.296 15.984 ( 2.539 2.539 -1.846) 4.037 16.863 ( 1.569 1.569 6.624) 6.986 17.256 ( 0.893 0.893 -5.798) 5.934======================= Grid point 507 (85/112) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.613 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.792 ( -0.000 -0.000 0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 -0.000 0.000) 0.000 4.931 ( -0.000 -0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 9.143 ( -0.000 0.000 0.000) 0.000 9.143 ( -0.000 -0.000 0.000) 0.000 9.662 ( -0.000 0.000 0.000) 0.000 12.990 ( -0.000 0.000 -0.000) 0.000 14.048 ( -0.000 0.000 0.000) 0.000 14.048 ( -0.000 0.000 0.000) 0.000 14.066 ( -0.000 0.000 0.000) 0.000 14.066 ( 0.000 0.000 0.000) 0.000 15.750 ( -0.000 -0.000 0.000) 0.000 16.219 ( 0.000 0.000 0.000) 0.000======================= Grid point 509 (86/112) =======================q-point: ( 0.08 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.846 ( 19.304 0.000 0.000) 19.304 0.996 ( 30.210 0.000 0.000) 30.210 1.099 ( -10.266 0.000 0.000) 10.266 1.697 ( 4.613 0.000 0.000) 4.613 1.971 ( 23.105 0.000 0.000) 23.105 2.818 ( 2.558 0.000 0.000) 2.558 2.966 ( 14.200 0.000 0.000) 14.200 3.085 ( -5.055 0.000 0.000) 5.055 3.222 ( -0.826 0.000 0.000) 0.826 3.448 ( 13.871 0.000 0.000) 13.871 4.525 ( -27.448 0.000 0.000) 27.448 5.822 ( -9.440 0.000 0.000) 9.440 8.786 ( 12.385 0.000 0.000) 12.385 9.267 ( 12.321 0.000 0.000) 12.321 9.341 ( 16.675 0.000 0.000) 16.675 9.653 ( 0.113 0.000 0.000) 0.113 9.663 ( 76.307 0.000 0.000) 76.307 12.950 ( -3.662 0.000 -0.000) 3.662 13.996 ( -8.445 0.000 0.000) 8.445 14.022 ( -2.624 0.000 0.000) 2.624 14.028 ( -3.875 0.000 0.000) 3.875 14.251 ( 19.134 0.000 0.000) 19.134 15.492 ( -21.293 0.000 0.000) 21.293 16.155 ( -6.294 0.000 0.000) 6.294======================= Grid point 511 (87/112) =======================q-point: ( 0.15 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 5.241 0.000 0.000) 5.241 1.256 ( 20.157 0.000 0.000) 20.157 1.624 ( 30.477 0.000 0.000) 30.477 1.814 ( 6.493 0.000 0.000) 6.493 2.475 ( 26.482 0.000 0.000) 26.482 2.890 ( 4.571 0.000 0.000) 4.571 3.043 ( 1.109 0.000 0.000) 1.109 3.198 ( -1.526 0.000 0.000) 1.526 3.231 ( 10.570 0.000 0.000) 10.570 3.743 ( 11.662 0.000 0.000) 11.662 4.111 ( -10.104 0.000 0.000) 10.104 5.585 ( -13.368 0.000 0.000) 13.368 9.137 ( 22.191 0.000 0.000) 22.191 9.465 ( -6.640 0.000 0.000) 6.640 9.620 ( 22.517 0.000 0.000) 22.517 9.883 ( 22.193 0.000 0.000) 22.193 11.030 ( 55.184 0.000 0.000) 55.184 12.864 ( -4.342 0.000 -0.000) 4.342 13.653 ( -26.270 0.000 0.000) 26.270 13.911 ( -7.834 0.000 0.000) 7.834 13.944 ( -5.117 0.000 0.000) 5.117 14.716 ( 24.243 0.000 0.000) 24.243 15.149 ( -8.709 0.000 -0.000) 8.709 15.973 ( -11.742 0.000 0.000) 11.742======================= Grid point 513 (88/112) =======================q-point: ( 0.23 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.271 ( 16.007 0.000 0.000) 16.007 1.619 ( 15.883 0.000 0.000) 15.883 1.939 ( 5.825 0.000 0.000) 5.825 2.149 ( 20.786 0.000 0.000) 20.786 2.978 ( 22.056 0.000 0.000) 22.056 2.993 ( 5.527 0.000 0.000) 5.527 3.117 ( 5.390 0.000 0.000) 5.390 3.163 ( -1.973 0.000 0.000) 1.973 3.374 ( 4.648 0.000 0.000) 4.648 3.721 ( -5.108 0.000 0.000) 5.108 4.286 ( 18.889 0.000 0.000) 18.889 5.323 ( -11.941 0.000 0.000) 11.941 9.208 ( -18.722 0.000 0.000) 18.722 9.641 ( 27.427 0.000 0.000) 27.427 10.143 ( 29.183 0.000 0.000) 29.183 10.317 ( 19.795 0.000 0.000) 19.795 11.859 ( 29.354 0.000 0.000) 29.354 12.808 ( -0.276 0.000 0.000) 0.276 13.053 ( -30.345 0.000 0.000) 30.345 13.714 ( -11.941 0.000 0.000) 11.941 13.820 ( -7.278 0.000 0.000) 7.278 15.114 ( 14.209 0.000 0.000) 14.209 15.144 ( 5.996 0.000 -0.000) 5.996 15.700 ( -15.201 0.000 0.000) 15.201======================= Grid point 515 (89/112) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 20.201 0.000 0.000) 20.201 1.886 ( 10.955 0.000 0.000) 10.955 2.039 ( 4.119 0.000 0.000) 4.119 2.429 ( 7.860 0.000 0.000) 7.860 3.102 ( 5.154 0.000 0.000) 5.154 3.122 ( -2.032 0.000 0.000) 2.032 3.192 ( 1.024 0.000 0.000) 1.024 3.222 ( 0.846 0.000 0.000) 0.846 3.514 ( 10.171 0.000 0.000) 10.171 3.760 ( 9.482 0.000 0.000) 9.482 4.665 ( 17.796 0.000 0.000) 17.796 5.146 ( -4.958 0.000 0.000) 4.958 8.738 ( -27.158 0.000 0.000) 27.158 10.195 ( 27.105 0.000 0.000) 27.105 10.661 ( 14.713 0.000 0.000) 14.713 10.759 ( 31.959 0.000 0.000) 31.959 12.243 ( 10.261 0.000 0.000) 10.261 12.523 ( -22.160 0.000 0.000) 22.160 12.894 ( 9.051 0.000 0.000) 9.051 13.434 ( -16.182 0.000 0.000) 16.182 13.659 ( -8.626 0.000 0.000) 8.626 15.266 ( 0.277 0.000 0.000) 0.277 15.314 ( 9.672 0.000 -0.000) 9.672 15.397 ( -13.012 0.000 -0.000) 13.012======================= Grid point 517 (90/112) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( 19.976 0.000 0.000) 19.976 2.059 ( 6.393 0.000 0.000) 6.393 2.104 ( 2.346 0.000 0.000) 2.346 2.512 ( 1.705 0.000 0.000) 1.705 3.085 ( -1.581 0.000 0.000) 1.581 3.134 ( -7.631 0.000 0.000) 7.631 3.185 ( -0.804 0.000 0.000) 0.804 3.191 ( 3.598 0.000 0.000) 3.598 3.658 ( 3.401 0.000 0.000) 3.401 4.005 ( 12.405 0.000 0.000) 12.405 4.968 ( 12.079 0.000 0.000) 12.079 5.129 ( 2.332 0.000 0.000) 2.332 8.199 ( -24.648 0.000 0.000) 24.648 10.683 ( 20.774 0.000 0.000) 20.774 10.908 ( 10.056 0.000 0.000) 10.056 11.394 ( 31.150 0.000 0.000) 31.150 12.169 ( -13.474 0.000 0.000) 13.474 12.352 ( 2.655 0.000 0.000) 2.655 13.069 ( -20.225 0.000 0.000) 20.225 13.107 ( 10.395 0.000 0.000) 10.395 13.489 ( -7.973 0.000 0.000) 7.973 15.076 ( -12.016 0.000 0.000) 12.016 15.295 ( -2.759 0.000 0.000) 2.759 15.492 ( 7.498 0.000 -0.000) 7.498======================= Grid point 519 (91/112) =======================q-point: ( 0.46 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.134 ( 0.753 0.000 0.000) 0.753 2.144 ( 2.112 0.000 0.000) 2.112 2.390 ( 12.000 0.000 0.000) 12.000 2.529 ( 0.327 0.000 0.000) 0.327 2.965 ( -7.404 0.000 0.000) 7.404 3.062 ( -0.608 0.000 0.000) 0.608 3.173 ( -0.364 0.000 0.000) 0.364 3.241 ( 1.284 0.000 0.000) 1.284 3.681 ( -0.014 0.000 0.000) 0.014 4.188 ( 5.001 0.000 0.000) 5.001 5.133 ( 4.257 0.000 0.000) 4.257 5.184 ( 1.945 0.000 0.000) 1.945 7.837 ( -9.925 0.000 0.000) 9.925 10.981 ( 8.088 0.000 0.000) 8.088 11.052 ( 3.963 0.000 0.000) 3.963 11.967 ( 24.057 0.000 0.000) 24.057 11.984 ( -4.896 0.000 0.000) 4.896 12.384 ( 0.778 0.000 0.000) 0.778 12.646 ( -20.167 0.000 0.000) 20.167 13.260 ( 4.206 0.000 0.000) 4.206 13.367 ( -3.530 0.000 0.000) 3.530 14.900 ( -4.838 0.000 0.000) 4.838 15.244 ( -1.701 0.000 0.000) 1.701 15.596 ( 2.725 0.000 -0.000) 2.725======================= Grid point 535 (92/112) =======================q-point: ( 0.08 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( 8.418 8.418 0.000) 11.905 1.024 ( -3.721 -3.721 0.000) 5.262 1.399 ( 26.303 26.303 0.000) 37.198 1.784 ( 6.597 6.597 0.000) 9.330 2.134 ( 15.406 15.406 0.000) 21.787 2.847 ( 2.739 2.739 0.000) 3.873 2.984 ( -5.137 -5.137 0.000) 7.265 3.089 ( 10.454 10.454 0.000) 14.784 3.399 ( 8.101 8.101 0.000) 11.456 3.457 ( 5.662 5.662 0.000) 8.007 4.333 ( -15.266 -15.266 0.000) 21.590 5.744 ( -7.526 -7.526 0.000) 10.643 8.676 ( 0.536 0.536 0.000) 0.759 9.068 ( -3.969 -3.969 0.000) 5.613 9.625 ( -2.219 -2.219 0.000) 3.138 9.780 ( 26.046 26.046 0.000) 36.835 10.433 ( 56.006 56.006 0.000) 79.204 12.898 ( -4.831 -4.831 -0.000) 6.832 13.893 ( -7.495 -7.495 0.000) 10.600 13.917 ( -7.559 -7.559 0.000) 10.690 13.957 ( -8.650 -8.650 0.000) 12.233 14.556 ( 23.601 23.601 0.000) 33.377 15.343 ( -11.333 -11.333 0.000) 16.027 16.098 ( -5.656 -5.656 0.000) 7.999======================= Grid point 537 (93/112) =======================q-point: ( 0.15 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( 7.562 2.327 0.000) 7.912 1.131 ( 20.625 -3.933 0.000) 20.996 1.922 ( 24.770 21.476 0.000) 32.784 1.927 ( 7.524 9.991 -0.000) 12.507 2.524 ( 22.278 5.167 0.000) 22.870 2.922 ( 4.685 2.967 -0.000) 5.546 2.923 ( -0.958 -6.239 0.000) 6.312 3.294 ( 8.517 5.631 0.000) 10.210 3.412 ( -0.582 14.797 0.000) 14.808 3.729 ( 11.585 -0.819 0.000) 11.614 4.082 ( -4.829 -2.351 0.000) 5.371 5.541 ( -12.047 -4.377 0.000) 12.818 8.873 ( 17.555 -17.589 0.000) 24.851 9.125 ( 8.032 -21.515 0.000) 22.965 9.542 ( -5.652 -3.255 0.000) 6.522 10.299 ( 24.350 24.326 0.000) 34.419 11.453 ( 42.513 32.969 0.000) 53.799 12.781 ( -6.154 -7.955 0.000) 10.058 13.576 ( -25.398 -7.564 0.000) 26.501 13.749 ( -7.328 -13.710 0.000) 15.546 13.770 ( -9.973 -13.325 0.000) 16.644 15.058 ( 23.878 26.425 0.000) 35.615 15.205 ( -0.519 5.774 -0.000) 5.798 15.936 ( -10.259 -3.397 0.000) 10.807======================= Grid point 539 (94/112) =======================q-point: ( 0.23 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 16.246 3.857 0.000) 16.697 1.535 ( 18.669 -4.620 0.000) 19.232 2.073 ( 6.849 12.172 0.000) 13.967 2.343 ( 16.366 15.524 0.000) 22.557 2.933 ( 1.534 -7.964 0.000) 8.111 2.952 ( 16.361 -0.611 0.000) 16.372 3.042 ( 9.712 2.812 0.000) 10.111 3.395 ( -1.624 11.139 0.000) 11.256 3.408 ( 3.349 3.311 -0.000) 4.709 3.765 ( -0.320 5.925 0.000) 5.934 4.292 ( 18.936 0.772 0.000) 18.951 5.296 ( -11.562 -2.696 0.000) 11.872 9.154 ( -12.436 -7.602 0.000) 14.575 9.317 ( 25.760 -26.681 0.000) 37.087 9.567 ( 13.987 -30.323 0.000) 33.393 10.727 ( 18.597 16.389 0.000) 24.788 12.100 ( 22.155 19.301 0.000) 29.383 12.691 ( -1.407 -11.275 0.000) 11.362 13.037 ( -25.816 -1.201 0.000) 25.844 13.539 ( -13.239 -15.675 0.000) 20.518 13.593 ( -8.346 -16.886 0.000) 18.836 15.302 ( 8.761 13.959 0.000) 16.481 15.415 ( 9.600 19.767 -0.000) 21.975 15.717 ( -9.782 5.269 0.000) 11.111======================= Grid point 541 (95/112) =======================q-point: ( 0.31 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( 19.825 3.576 0.000) 20.145 1.852 ( 12.877 -1.788 0.000) 13.001 2.193 ( 5.051 14.009 0.000) 14.892 2.560 ( 6.042 11.062 0.000) 12.605 2.961 ( 0.705 -7.865 0.000) 7.897 3.102 ( 4.189 0.663 0.000) 4.241 3.263 ( 3.691 2.786 0.000) 4.624 3.346 ( -2.545 7.137 0.000) 7.577 3.498 ( 7.832 -0.966 0.000) 7.892 3.874 ( 10.522 11.408 0.000) 15.519 4.671 ( 17.777 0.738 0.000) 17.793 5.120 ( -5.203 -2.569 0.000) 5.803 8.745 ( -25.400 0.397 0.000) 25.404 9.858 ( 27.473 -29.837 0.000) 40.559 9.949 ( 21.046 -43.614 0.000) 48.426 11.057 ( 14.977 3.404 0.000) 15.358 12.327 ( 2.909 2.477 0.000) 3.820 12.605 ( -17.103 7.630 0.000) 18.728 12.767 ( 6.709 -10.042 0.000) 12.077 13.243 ( -16.343 -16.487 0.000) 23.215 13.431 ( -6.929 -16.044 0.000) 17.476 15.345 ( -11.795 0.898 0.000) 11.829 15.504 ( 10.545 16.729 0.000) 19.776 15.668 ( 1.279 27.295 -0.000) 27.325======================= Grid point 543 (96/112) =======================q-point: ( 0.38 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.048 ( 6.960 0.098 0.000) 6.960 2.065 ( 18.741 3.069 0.000) 18.991 2.276 ( 3.499 14.989 0.000) 15.392 2.629 ( 1.818 10.152 0.000) 10.314 2.959 ( -0.621 -6.796 0.000) 6.825 3.124 ( -3.475 0.455 0.000) 3.505 3.260 ( -0.017 5.163 0.000) 5.163 3.310 ( -1.127 6.951 0.000) 7.041 3.631 ( 3.651 -2.608 0.000) 4.487 4.111 ( 11.451 10.278 0.000) 15.387 4.974 ( 12.071 0.684 0.000) 12.090 5.096 ( 2.030 -3.239 0.000) 3.823 8.234 ( -23.502 3.258 0.000) 23.726 10.340 ( 16.950 -43.291 0.000) 46.491 10.373 ( 22.937 -28.373 0.000) 36.485 11.337 ( 13.003 -15.558 0.000) 20.276 12.350 ( 1.101 -6.797 0.000) 6.885 12.356 ( -7.693 13.633 0.000) 15.654 12.796 ( -5.257 -23.972 0.000) 24.541 12.896 ( -18.052 -12.704 0.000) 22.074 13.370 ( 1.219 -7.282 0.000) 7.383 15.114 ( -9.965 3.888 0.000) 10.696 15.661 ( -1.693 29.374 0.000) 29.423 15.692 ( 7.755 17.558 -0.000) 19.194======================= Grid point 545 (97/112) =======================q-point: ( 0.46 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.137 ( 2.126 0.552 0.000) 2.196 2.290 ( 2.153 14.281 0.000) 14.442 2.414 ( 9.819 2.951 0.000) 10.253 2.652 ( 0.601 10.813 0.000) 10.830 2.947 ( -0.406 -6.344 0.000) 6.357 3.001 ( -6.072 3.486 0.000) 7.002 3.278 ( 0.797 3.446 0.000) 3.537 3.296 ( -0.331 7.235 0.000) 7.242 3.660 ( 0.203 -2.042 0.000) 2.052 4.280 ( 4.614 8.946 0.000) 10.066 5.139 ( 4.257 0.661 0.000) 4.308 5.148 ( 1.921 -3.554 0.000) 4.040 7.889 ( -9.510 4.825 0.000) 10.664 10.582 ( 6.518 -37.584 0.000) 38.145 10.716 ( 9.755 -24.359 0.000) 26.240 11.544 ( 6.256 -34.523 0.000) 35.086 12.317 ( 4.232 6.921 0.000) 8.112 12.398 ( 3.539 -4.698 0.000) 5.882 12.551 ( -15.163 2.902 0.000) 15.438 12.631 ( -8.138 -41.201 0.000) 41.997 13.418 ( 1.873 -4.164 0.000) 4.566 14.975 ( -3.660 7.314 0.000) 8.179 15.626 ( -1.209 30.436 0.000) 30.460 15.800 ( 2.780 17.748 -0.000) 17.965======================= Grid point 563 (98/112) =======================q-point: ( 0.15 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( 10.019 10.019 0.000) 14.169 1.214 ( 11.736 11.736 0.000) 16.597 2.153 ( 11.540 11.540 0.000) 16.321 2.346 ( 19.573 19.573 0.000) 27.681 2.689 ( 11.421 11.421 0.000) 16.152 2.836 ( -2.432 -2.432 0.000) 3.439 3.000 ( 4.633 4.633 0.000) 6.552 3.415 ( 5.514 5.514 0.000) 7.798 3.588 ( -1.120 -1.120 0.000) 1.584 3.831 ( 12.870 12.870 0.000) 18.202 4.070 ( 3.658 3.658 0.000) 5.174 5.410 ( -8.664 -8.664 0.000) 12.252 8.663 ( -1.772 -1.772 0.000) 2.506 8.805 ( -9.345 -9.345 0.000) 13.215 9.440 ( -7.601 -7.601 0.000) 10.749 10.696 ( 14.606 14.606 0.000) 20.656 12.087 ( 27.917 27.917 0.000) 39.481 12.573 ( -11.990 -11.990 0.000) 16.957 13.351 ( -15.196 -15.196 0.000) 21.490 13.453 ( -15.858 -15.858 0.000) 22.427 13.493 ( -11.755 -11.755 0.000) 16.624 15.378 ( 11.130 11.130 0.000) 15.740 15.525 ( 14.029 14.029 0.000) 19.840 15.888 ( 2.460 2.460 0.000) 3.478======================= Grid point 565 (99/112) =======================q-point: ( 0.23 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 16.017 10.092 0.000) 18.931 1.530 ( 18.032 5.019 0.000) 18.718 2.366 ( 9.632 15.862 0.000) 18.558 2.654 ( 10.167 13.267 0.000) 16.715 2.826 ( 1.702 -1.969 0.000) 2.602 2.957 ( 13.883 1.143 0.000) 13.930 3.104 ( 6.136 3.707 0.000) 7.169 3.491 ( 2.078 4.460 0.000) 4.921 3.516 ( -4.153 1.776 -0.000) 4.516 4.013 ( 6.904 17.742 0.000) 19.037 4.327 ( 18.900 3.056 0.000) 19.145 5.214 ( -10.123 -5.540 0.000) 11.540 8.756 ( 3.443 -26.574 0.000) 26.796 8.795 ( 13.947 -22.143 -0.000) 26.170 9.218 ( -14.472 -9.038 0.000) 17.062 10.879 ( 4.314 -0.613 0.000) 4.357 12.299 ( -11.936 -14.017 0.000) 18.411 12.559 ( 15.681 11.697 0.000) 19.563 13.007 ( -18.168 -4.727 0.000) 18.773 13.178 ( -11.603 -16.272 0.000) 19.985 13.278 ( -9.591 -14.167 0.000) 17.108 15.526 ( -7.484 -2.653 0.000) 7.940 15.627 ( 13.267 17.377 0.000) 21.862 16.085 ( 11.001 23.225 0.000) 25.698======================= Grid point 567 (100/112) =======================q-point: ( 0.31 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.796 ( 18.890 8.988 0.000) 20.919 1.870 ( 14.903 4.323 0.000) 15.517 2.534 ( 7.172 18.729 0.000) 20.055 2.760 ( 2.628 3.858 0.000) 4.668 2.887 ( 2.699 4.442 0.000) 5.198 3.138 ( 4.138 2.624 0.000) 4.900 3.276 ( 8.824 -1.654 0.000) 8.978 3.453 ( -2.010 4.167 0.000) 4.627 3.516 ( 1.459 3.199 -0.000) 3.517 4.184 ( 10.068 18.324 0.000) 20.908 4.703 ( 17.569 2.677 0.000) 17.771 5.046 ( -5.778 -4.828 0.000) 7.530 8.723 ( -16.933 -4.639 0.000) 17.557 9.061 ( 9.164 -41.875 0.000) 42.866 9.176 ( 23.181 -34.977 0.000) 41.961 10.902 ( -1.387 -15.807 0.000) 15.867 12.051 ( -12.413 -26.798 0.000) 29.533 12.630 ( -19.315 -15.396 0.000) 24.701 12.719 ( -1.513 2.504 0.000) 2.926 13.006 ( -5.763 2.388 0.000) 6.238 13.159 ( -0.724 -11.513 0.000) 11.535 15.361 ( -7.950 1.459 0.000) 8.083 15.883 ( 11.859 19.509 0.000) 22.830 16.229 ( 3.528 25.841 0.000) 26.081======================= Grid point 569 (101/112) =======================q-point: ( 0.38 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.100 ( 8.060 5.569 0.000) 9.797 2.172 ( 18.055 7.546 0.000) 19.569 2.649 ( 4.199 20.943 0.000) 21.360 2.811 ( 2.647 1.942 0.000) 3.283 2.912 ( 0.203 7.460 0.000) 7.462 3.164 ( -1.683 3.321 0.000) 3.723 3.358 ( 0.676 3.538 0.000) 3.602 3.428 ( -0.718 5.049 0.000) 5.100 3.574 ( 3.163 -1.948 0.000) 3.715 4.387 ( 9.377 16.406 0.000) 18.896 5.001 ( 11.916 2.288 0.000) 12.134 5.003 ( 1.047 -6.074 0.000) 6.163 8.303 ( -20.513 2.508 0.000) 20.666 9.389 ( 19.774 -49.759 0.000) 53.544 9.675 ( 25.470 -38.732 0.000) 46.356 10.822 ( -7.034 -32.109 0.000) 32.870 11.797 ( -13.183 -39.791 0.000) 41.918 12.270 ( -15.589 -22.162 0.000) 27.096 12.571 ( -9.828 -4.682 0.000) 10.886 12.930 ( -2.286 14.629 0.000) 14.807 13.202 ( 2.839 -10.571 0.000) 10.946 15.233 ( -4.631 7.923 0.000) 9.177 16.084 ( 7.917 19.723 0.000) 21.253 16.251 ( -0.495 27.190 -0.000) 27.195======================= Grid point 571 (102/112) =======================q-point: ( 0.46 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.201 ( 2.319 6.166 0.000) 6.588 2.473 ( 10.232 5.694 0.000) 11.709 2.695 ( 0.397 22.360 0.000) 22.363 2.853 ( 1.164 -1.016 0.000) 1.545 2.912 ( 0.019 12.498 0.000) 12.498 3.093 ( -3.680 5.198 0.000) 6.369 3.363 ( 0.141 4.643 0.000) 4.645 3.419 ( -0.246 5.024 0.000) 5.030 3.611 ( 0.675 -2.401 0.000) 2.494 4.524 ( 3.782 14.847 0.000) 15.321 5.043 ( 1.745 -6.926 0.000) 7.142 5.165 ( 4.202 2.057 0.000) 4.678 7.999 ( -8.401 4.817 0.000) 9.684 9.756 ( 13.602 -42.782 0.000) 44.892 10.106 ( 14.246 -34.738 0.000) 37.545 10.640 ( -8.695 -52.211 0.000) 52.930 11.550 ( -9.192 -53.040 0.000) 53.830 12.052 ( -5.605 -21.988 0.000) 22.691 12.418 ( -4.293 -4.946 0.000) 6.549 12.903 ( -0.618 19.697 0.000) 19.707 13.239 ( 0.837 -13.184 0.000) 13.210 15.175 ( -1.308 12.216 0.000) 12.286 16.191 ( 2.745 19.494 0.000) 19.686 16.235 ( -0.668 28.047 -0.000) 28.055======================= Grid point 591 (103/112) =======================q-point: ( 0.23 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.696 ( 14.895 14.895 0.000) 21.065 1.728 ( 13.892 13.892 0.000) 19.646 2.667 ( 13.592 13.592 0.000) 19.222 2.743 ( -0.060 -0.060 0.000) 0.085 2.939 ( 8.372 8.372 0.000) 11.840 3.013 ( 4.971 4.971 0.000) 7.030 3.192 ( 4.836 4.836 0.000) 6.839 3.527 ( 0.127 0.127 0.000) 0.180 3.566 ( 2.690 2.690 -0.000) 3.804 4.376 ( 13.849 13.849 0.000) 19.585 4.446 ( 12.378 12.378 0.000) 17.505 5.079 ( -7.709 -7.709 0.000) 10.902 8.332 ( -13.940 -13.940 0.000) 19.715 8.510 ( -5.643 -5.643 0.000) 7.980 9.002 ( -14.144 -14.144 0.000) 20.003 10.763 ( -9.146 -9.146 0.000) 12.935 11.902 ( -21.790 -21.790 0.000) 30.816 12.637 ( -25.051 -25.051 0.000) 35.427 12.793 ( 7.437 7.437 0.000) 10.517 13.019 ( -11.589 -11.589 0.000) 16.390 13.115 ( 2.567 2.567 0.000) 3.631 15.458 ( -3.246 -3.246 0.000) 4.590 15.963 ( 15.772 15.772 0.000) 22.304 16.463 ( 13.931 13.931 0.000) 19.701======================= Grid point 593 (104/112) =======================q-point: ( 0.31 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( 17.310 13.314 0.000) 21.838 2.031 ( 14.887 11.465 0.000) 18.790 2.759 ( 1.838 -0.102 0.000) 1.840 2.892 ( 9.093 16.174 0.000) 18.555 3.057 ( 3.908 8.278 0.000) 9.154 3.154 ( 8.010 -1.678 0.000) 8.184 3.285 ( 4.332 4.463 0.000) 6.220 3.528 ( -0.105 3.388 0.000) 3.390 3.597 ( 0.616 4.076 -0.000) 4.122 4.562 ( 8.780 18.793 0.000) 20.743 4.786 ( 16.797 5.747 0.000) 17.753 4.931 ( -6.231 -6.508 0.000) 9.010 8.225 ( 3.084 -32.755 0.000) 32.899 8.572 ( 11.375 -23.552 0.000) 26.155 8.651 ( -19.956 -10.880 0.000) 22.729 10.550 ( -12.659 -17.124 0.000) 21.295 11.461 ( -22.326 -30.339 0.000) 37.668 12.124 ( -25.030 -30.596 0.000) 39.530 12.709 ( -12.960 -4.158 0.000) 13.611 12.934 ( 0.678 -11.917 0.000) 11.937 13.172 ( 2.713 9.247 0.000) 9.637 15.415 ( -0.881 4.039 0.000) 4.134 16.243 ( 12.013 16.006 0.000) 20.013 16.648 ( 5.266 15.979 0.000) 16.825======================= Grid point 595 (105/112) =======================q-point: ( 0.38 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.274 ( 8.842 11.594 0.000) 14.581 2.363 ( 16.213 11.518 0.000) 19.888 2.812 ( 3.042 0.952 0.000) 3.188 3.040 ( 5.738 15.329 0.000) 16.368 3.119 ( 2.722 9.829 0.000) 10.199 3.257 ( 1.003 6.556 0.000) 6.632 3.374 ( 4.639 0.150 0.000) 4.641 3.519 ( -0.784 4.109 0.000) 4.183 3.599 ( -0.206 3.882 -0.000) 3.887 4.730 ( 7.531 17.272 0.000) 18.843 4.860 ( -0.764 -8.077 0.000) 8.113 5.071 ( 11.327 4.716 0.000) 12.269 8.222 ( -16.172 -19.710 0.000) 25.496 8.482 ( 16.880 -31.979 0.000) 36.161 8.930 ( 23.166 -33.632 0.000) 40.839 10.206 ( -23.058 -26.177 0.000) 34.884 11.003 ( -23.779 -38.221 0.000) 45.014 11.704 ( -15.565 -33.177 0.000) 36.646 12.441 ( -12.610 -8.617 0.000) 15.273 12.925 ( -1.283 -17.428 0.000) 17.476 13.216 ( 1.607 12.410 0.000) 12.514 15.418 ( 0.854 10.158 0.000) 10.194 16.437 ( 7.338 15.178 0.000) 16.859 16.702 ( 0.791 17.711 0.000) 17.729======================= Grid point 597 (106/112) =======================q-point: ( 0.46 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.384 ( 2.525 11.933 0.000) 12.197 2.624 ( 8.197 9.627 0.000) 12.644 2.858 ( 1.259 2.222 0.000) 2.554 3.117 ( 1.879 12.397 0.000) 12.539 3.167 ( 1.604 11.547 -0.000) 11.658 3.224 ( -2.442 13.905 0.000) 14.117 3.444 ( 1.929 3.122 0.000) 3.670 3.503 ( -0.616 3.541 0.000) 3.594 3.593 ( -0.287 1.334 0.000) 1.365 4.840 ( 3.025 16.092 0.000) 16.374 4.875 ( 1.187 -9.749 0.000) 9.821 5.226 ( 3.979 4.105 0.000) 5.717 7.964 ( -7.260 -12.826 0.000) 14.738 8.965 ( 28.506 -35.158 0.000) 45.262 9.399 ( 19.060 -34.481 0.000) 39.398 9.644 ( -30.876 -41.181 0.000) 51.470 10.550 ( -18.027 -45.568 0.000) 49.005 11.515 ( -4.155 -31.769 0.000) 32.039 12.253 ( -5.215 -11.265 0.000) 12.414 12.901 ( -0.764 -20.474 0.000) 20.489 13.237 ( 0.507 13.628 0.000) 13.637 15.436 ( 0.599 13.221 0.000) 13.234 16.534 ( 2.445 14.456 0.000) 14.662 16.704 ( -0.177 18.708 0.000) 18.708======================= Grid point 619 (107/112) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( 14.170 14.170 0.000) 20.040 2.314 ( 15.668 15.668 0.000) 22.159 2.784 ( 2.638 2.638 0.000) 3.731 3.141 ( 2.412 2.412 0.000) 3.411 3.158 ( 9.395 9.395 0.000) 13.287 3.189 ( 5.203 5.203 0.000) 7.359 3.417 ( 7.738 7.738 0.000) 10.943 3.580 ( 1.527 1.527 0.000) 2.159 3.661 ( 2.131 2.131 -0.000) 3.014 4.796 ( -6.683 -6.683 0.000) 9.451 4.894 ( 11.685 11.685 0.000) 16.525 4.938 ( 11.389 11.389 0.000) 16.106 7.734 ( -15.670 -15.670 0.000) 22.160 8.291 ( -3.924 -3.924 0.000) 5.550 8.363 ( -16.753 -16.753 0.000) 23.693 10.250 ( -14.283 -14.283 0.000) 20.199 10.868 ( -28.991 -28.991 0.000) 40.999 11.482 ( -31.868 -31.868 0.000) 45.068 12.557 ( -12.021 -12.021 0.000) 17.000 12.680 ( -11.677 -11.677 0.000) 16.514 13.325 ( 5.943 5.943 0.000) 8.404 15.514 ( 5.500 5.500 0.000) 7.778 16.513 ( 11.016 11.016 0.000) 15.578 16.876 ( 7.317 7.317 0.000) 10.348======================= Grid point 621 (108/112) =======================q-point: ( 0.38 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.543 ( 9.237 14.493 0.000) 17.187 2.624 ( 14.615 14.328 0.000) 20.467 2.859 ( 4.445 3.497 0.000) 5.656 3.188 ( 2.094 3.247 0.000) 3.863 3.281 ( 4.310 6.533 0.000) 7.827 3.342 ( 8.792 2.303 0.000) 9.089 3.554 ( 5.111 14.650 0.000) 15.516 3.587 ( -0.687 2.470 0.000) 2.564 3.680 ( -0.181 3.473 -0.000) 3.478 4.689 ( -3.422 -8.782 0.000) 9.425 5.052 ( 6.260 14.411 0.000) 15.712 5.183 ( 10.265 6.232 0.000) 12.008 7.561 ( -4.742 -31.859 0.000) 32.210 8.102 ( -4.863 -18.195 0.000) 18.834 8.410 ( 14.865 -17.078 0.000) 22.641 9.859 ( -27.470 -9.068 0.000) 28.928 10.300 ( -28.091 -31.952 0.000) 42.544 10.971 ( -16.603 -39.372 0.000) 42.729 12.244 ( -16.440 -10.538 0.000) 19.527 12.515 ( -5.802 -22.973 0.000) 23.694 13.413 ( 3.003 7.450 0.000) 8.032 15.618 ( 4.511 9.412 0.000) 10.437 16.684 ( 6.216 9.674 0.000) 11.499 16.965 ( 2.279 9.116 0.000) 9.397======================= Grid point 623 (109/112) =======================q-point: ( 0.46 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.657 ( 2.576 14.652 0.000) 14.877 2.855 ( 7.064 13.325 0.000) 15.082 2.932 ( 2.184 4.792 0.000) 5.266 3.207 ( -0.038 3.278 0.000) 3.279 3.357 ( 2.676 7.479 0.000) 7.943 3.493 ( 5.495 2.156 0.000) 5.903 3.563 ( -1.213 2.460 0.000) 2.743 3.598 ( -0.657 13.904 -0.000) 13.919 3.667 ( -0.504 8.584 -0.000) 8.599 4.661 ( 0.003 -11.465 0.000) 11.465 5.142 ( 2.491 13.683 0.000) 13.907 5.323 ( 3.591 5.411 0.000) 6.494 7.457 ( -4.234 -32.842 0.000) 33.114 8.259 ( 15.840 -35.517 0.000) 38.889 8.790 ( 18.331 -25.279 0.000) 31.226 9.236 ( -27.979 -2.463 0.000) 28.088 9.777 ( -21.000 -31.180 0.000) 37.593 10.799 ( -2.978 -39.165 0.000) 39.278 11.992 ( -7.156 -14.161 0.000) 15.867 12.436 ( -2.046 -25.510 0.000) 25.592 13.451 ( 0.890 8.032 0.000) 8.081 15.682 ( 1.711 11.095 0.000) 11.226 16.765 ( 1.982 8.784 0.000) 9.005 16.988 ( 0.361 10.141 0.000) 10.148======================= Grid point 647 (110/112) =======================q-point: ( 0.38 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.806 ( 10.503 10.503 0.000) 14.853 2.915 ( 14.042 14.042 0.000) 19.859 2.942 ( 4.709 4.709 0.000) 6.660 3.269 ( 4.411 4.411 0.000) 6.238 3.391 ( 4.744 4.744 0.000) 6.710 3.404 ( 4.564 4.564 0.000) 6.454 3.613 ( 0.151 0.151 0.000) 0.213 3.718 ( 0.363 0.363 -0.000) 0.514 3.815 ( 10.351 10.351 0.000) 14.638 4.525 ( -7.070 -7.070 0.000) 9.999 5.283 ( 7.612 7.612 0.000) 10.765 5.312 ( 7.101 7.101 0.000) 10.043 7.072 ( -17.509 -17.509 0.000) 24.761 7.772 ( -11.777 -11.777 0.000) 16.655 8.267 ( 2.177 2.177 0.000) 3.078 9.715 ( -11.802 -11.802 0.000) 16.691 9.730 ( -25.135 -25.135 0.000) 35.546 10.235 ( -28.149 -28.149 0.000) 39.809 12.038 ( -13.762 -13.762 0.000) 19.462 12.061 ( -16.605 -16.605 0.000) 23.483 13.522 ( 3.680 3.680 0.000) 5.204 15.779 ( 6.426 6.426 0.000) 9.088 16.829 ( 5.070 5.070 0.000) 7.171 17.087 ( 3.595 3.595 0.000) 5.084======================= Grid point 649 (111/112) =======================q-point: ( 0.46 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.930 ( 2.530 11.749 0.000) 12.019 3.031 ( 3.048 4.632 0.000) 5.545 3.138 ( 6.832 14.390 0.000) 15.930 3.320 ( 0.732 8.154 0.000) 8.187 3.471 ( 2.842 4.196 0.000) 5.068 3.529 ( 6.432 1.413 0.000) 6.586 3.599 ( -1.103 1.146 0.000) 1.590 3.685 ( -3.306 1.070 -0.000) 3.475 3.953 ( 3.308 13.084 0.000) 13.496 4.431 ( -2.083 -11.142 0.000) 11.335 5.372 ( 2.218 9.030 0.000) 9.299 5.428 ( 3.194 4.711 0.000) 5.691 6.838 ( -6.074 -26.624 0.000) 27.308 7.681 ( 0.844 -20.358 0.000) 20.375 8.414 ( 8.470 -12.601 0.000) 15.183 9.301 ( -18.510 5.438 0.000) 19.293 9.319 ( -13.869 -14.712 0.000) 20.218 10.007 ( -1.718 -37.999 0.000) 38.038 11.722 ( -9.383 -12.029 0.000) 15.256 11.924 ( -3.368 -24.300 0.000) 24.532 13.568 ( 1.077 3.950 0.000) 4.094 15.867 ( 2.262 7.201 0.000) 7.548 16.894 ( 1.541 4.369 -0.000) 4.633 17.127 ( 0.837 4.354 0.000) 4.433======================= Grid point 675 (112/112) =======================q-point: ( 0.46 0.46 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.092 ( 3.619 3.619 0.000) 5.119 3.102 ( 2.541 2.541 0.000) 3.593 3.380 ( 7.870 7.870 0.000) 11.129 3.485 ( 5.790 5.790 0.000) 8.189 3.530 ( 1.687 1.687 0.000) 2.385 3.559 ( 2.630 2.630 0.000) 3.719 3.610 ( 0.056 0.056 0.000) 0.080 3.665 ( -3.115 -3.115 -0.000) 4.406 4.138 ( 4.801 4.801 0.000) 6.790 4.250 ( -5.569 -5.569 0.000) 7.876 5.494 ( 2.791 2.791 0.000) 3.948 5.499 ( 2.298 2.298 0.000) 3.250 6.459 ( -10.156 -10.156 0.000) 14.363 7.450 ( -4.264 -4.264 0.000) 6.030 8.261 ( -3.421 -3.421 0.000) 4.838 9.159 ( -2.835 -2.835 0.000) 4.009 9.368 ( -4.800 -4.800 0.000) 6.788 9.427 ( -10.711 -10.711 0.000) 15.147 11.542 ( -7.533 -7.533 0.000) 10.653 11.552 ( -8.246 -8.246 0.000) 11.661 13.617 ( 1.152 1.152 0.000) 1.629 15.964 ( 2.480 2.480 0.000) 3.507 16.948 ( 1.279 1.279 -0.000) 1.808 17.179 ( 1.115 1.115 0.000) 1.577=================== 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 3/24336 10.0 2319.569 2319.569 603.275 -0.000 -0.000 0.000 3/24336 20.0 716.798 716.798 122.615 -0.000 -0.000 0.000 3/24336 30.0 293.146 293.146 33.515 0.000 -0.000 0.000 3/24336 40.0 171.214 171.214 16.481 0.000 -0.000 0.000 3/24336 50.0 118.587 118.587 10.733 0.000 -0.000 0.000 3/24336 60.0 89.746 89.746 7.965 0.000 -0.000 0.000 3/24336 70.0 71.493 71.493 6.330 0.000 -0.000 0.000 3/24336 80.0 58.895 58.895 5.242 0.000 -0.000 0.000 3/24336 90.0 49.720 49.720 4.464 0.000 -0.000 0.000 3/24336 100.0 42.796 42.796 3.881 0.000 -0.000 0.000 3/24336 110.0 37.431 37.431 3.430 0.000 -0.000 0.000 3/24336 120.0 33.185 33.185 3.071 0.000 -0.000 0.000 3/24336 130.0 29.763 29.763 2.781 0.000 -0.000 0.000 3/24336 140.0 26.959 26.959 2.542 0.000 -0.000 0.000 3/24336 150.0 24.629 24.629 2.341 0.000 -0.000 0.000 3/24336 160.0 22.668 22.668 2.171 0.000 -0.000 0.000 3/24336 170.0 20.996 20.996 2.026 0.000 -0.000 0.000 3/24336 180.0 19.557 19.557 1.899 0.000 -0.000 0.000 3/24336 190.0 18.306 18.306 1.789 0.000 -0.000 0.000 3/24336 200.0 17.209 17.209 1.691 0.000 -0.000 0.000 3/24336 210.0 16.240 16.240 1.604 0.000 -0.000 0.000 3/24336 220.0 15.377 15.377 1.526 0.000 -0.000 0.000 3/24336 230.0 14.604 14.604 1.456 0.000 -0.000 0.000 3/24336 240.0 13.907 13.907 1.392 0.000 -0.000 0.000 3/24336 250.0 13.276 13.276 1.334 0.000 -0.000 0.000 3/24336 260.0 12.702 12.702 1.281 0.000 -0.000 0.000 3/24336 270.0 12.177 12.177 1.232 0.000 -0.000 0.000 3/24336 280.0 11.696 11.696 1.187 0.000 -0.000 0.000 3/24336 290.0 11.252 11.252 1.145 0.000 -0.000 0.000 3/24336 300.0 10.841 10.841 1.106 0.000 -0.000 0.000 3/24336 310.0 10.461 10.461 1.070 0.000 -0.000 0.000 3/24336 320.0 10.107 10.107 1.037 0.000 -0.000 0.000 3/24336 330.0 9.777 9.777 1.005 0.000 -0.000 0.000 3/24336 340.0 9.469 9.469 0.975 0.000 -0.000 0.000 3/24336 350.0 9.180 9.180 0.947 0.000 -0.000 0.000 3/24336 360.0 8.909 8.909 0.921 0.000 -0.000 0.000 3/24336 370.0 8.653 8.653 0.896 0.000 -0.000 0.000 3/24336 380.0 8.413 8.413 0.873 0.000 -0.000 0.000 3/24336 390.0 8.185 8.185 0.850 0.000 -0.000 0.000 3/24336 400.0 7.970 7.970 0.829 0.000 -0.000 0.000 3/24336 410.0 7.766 7.766 0.809 0.000 -0.000 0.000 3/24336 420.0 7.573 7.573 0.790 0.000 -0.000 0.000 3/24336 430.0 7.389 7.389 0.772 0.000 -0.000 0.000 3/24336 440.0 7.214 7.214 0.754 0.000 -0.000 0.000 3/24336 450.0 7.048 7.048 0.738 0.000 -0.000 0.000 3/24336 460.0 6.889 6.889 0.722 0.000 -0.000 0.000 3/24336 470.0 6.737 6.737 0.707 0.000 -0.000 0.000 3/24336 480.0 6.592 6.592 0.692 0.000 -0.000 0.000 3/24336 490.0 6.453 6.453 0.678 0.000 -0.000 0.000 3/24336 500.0 6.320 6.320 0.665 0.000 -0.000 0.000 3/24336 510.0 6.192 6.192 0.652 0.000 -0.000 0.000 3/24336 520.0 6.070 6.070 0.639 0.000 -0.000 0.000 3/24336 530.0 5.952 5.952 0.628 0.000 -0.000 0.000 3/24336 540.0 5.839 5.839 0.616 0.000 -0.000 0.000 3/24336 550.0 5.730 5.730 0.605 0.000 -0.000 0.000 3/24336 560.0 5.626 5.626 0.594 0.000 -0.000 0.000 3/24336 570.0 5.525 5.525 0.584 0.000 -0.000 0.000 3/24336 580.0 5.427 5.427 0.574 0.000 -0.000 0.000 3/24336 590.0 5.333 5.333 0.564 0.000 -0.000 0.000 3/24336 600.0 5.243 5.243 0.555 0.000 -0.000 0.000 3/24336 610.0 5.155 5.155 0.546 0.000 -0.000 0.000 3/24336 620.0 5.070 5.070 0.538 0.000 -0.000 0.000 3/24336 630.0 4.988 4.988 0.529 0.000 -0.000 0.000 3/24336 640.0 4.909 4.909 0.521 0.000 -0.000 0.000 3/24336 650.0 4.832 4.832 0.513 0.000 -0.000 0.000 3/24336 660.0 4.758 4.758 0.505 0.000 -0.000 0.000 3/24336 670.0 4.686 4.686 0.498 0.000 -0.000 0.000 3/24336 680.0 4.616 4.616 0.491 0.000 -0.000 0.000 3/24336 690.0 4.548 4.548 0.484 0.000 -0.000 0.000 3/24336 700.0 4.482 4.482 0.477 0.000 -0.000 0.000 3/24336 710.0 4.418 4.418 0.470 0.000 -0.000 0.000 3/24336 720.0 4.356 4.356 0.464 0.000 -0.000 0.000 3/24336 730.0 4.296 4.296 0.458 0.000 -0.000 0.000 3/24336 740.0 4.237 4.237 0.451 0.000 -0.000 0.000 3/24336 750.0 4.180 4.180 0.445 0.000 -0.000 0.000 3/24336 760.0 4.124 4.124 0.440 0.000 -0.000 0.000 3/24336 770.0 4.070 4.070 0.434 0.000 -0.000 0.000 3/24336 780.0 4.017 4.017 0.429 0.000 -0.000 0.000 3/24336 790.0 3.966 3.966 0.423 0.000 -0.000 0.000 3/24336 800.0 3.916 3.916 0.418 0.000 -0.000 0.000 3/24336 810.0 3.867 3.867 0.413 0.000 -0.000 0.000 3/24336 820.0 3.820 3.820 0.408 0.000 -0.000 0.000 3/24336 830.0 3.773 3.773 0.403 0.000 -0.000 0.000 3/24336 840.0 3.728 3.728 0.398 0.000 -0.000 0.000 3/24336 850.0 3.684 3.684 0.394 0.000 -0.000 0.000 3/24336 860.0 3.641 3.641 0.389 0.000 -0.000 0.000 3/24336 870.0 3.598 3.598 0.385 0.000 -0.000 0.000 3/24336 880.0 3.557 3.557 0.380 0.000 -0.000 0.000 3/24336 890.0 3.517 3.517 0.376 0.000 -0.000 0.000 3/24336 900.0 3.478 3.478 0.372 0.000 -0.000 0.000 3/24336 910.0 3.439 3.439 0.368 0.000 -0.000 0.000 3/24336 920.0 3.402 3.402 0.364 0.000 -0.000 0.000 3/24336 930.0 3.365 3.365 0.360 0.000 -0.000 0.000 3/24336 940.0 3.329 3.329 0.356 0.000 -0.000 0.000 3/24336 950.0 3.293 3.293 0.353 0.000 -0.000 0.000 3/24336 960.0 3.259 3.259 0.349 0.000 -0.000 0.000 3/24336 970.0 3.225 3.225 0.346 0.000 -0.000 0.000 3/24336 980.0 3.192 3.192 0.342 0.000 -0.000 0.000 3/24336 990.0 3.160 3.160 0.339 0.000 -0.000 0.000 3/24336 1000.0 3.128 3.128 0.335 0.000 -0.000 0.000 3/24336Thermal conductivity related properties were written into "kappa-m13136.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:47:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|