# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a94973fd-a4cd-4fd5-8bd9-3511e145ed1a/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 NdBi2IO4 / P4/mmm (123) / materials id 549333](https://mdr.nims.go.jp/datasets/1c3a252f-de96-4cfb-966d-d0c81bfb5dbf) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:46:48]-------------------------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 3.959811220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959811220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.536523290000000Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84866779599658 15.999 2 O 0.00000000000000 0.50000000000000 0.15133220400342 15.999 3 O 0.50000000000000 0.00000000000000 0.15133220400342 15.999 4 O 0.00000000000000 0.50000000000000 0.84866779599658 15.999 *5 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 *6 Bi 0.50000000000000 0.50000000000000 0.73573538621034 208.980 7 Bi 0.50000000000000 0.50000000000000 0.26426461378966 208.980 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.959811220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959811220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.536523290000000Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84866779599658 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.15133220400342 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.15133220400342 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.84866779599658 15.999 > 4 *5 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.73573538621034 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.26426461378966 208.980 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.879433660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.879433660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.073046580000000Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.42433389799829 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42433389799829 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42433389799829 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42433389799829 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42433389799829 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42433389799829 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42433389799829 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42433389799829 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42433389799829 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92433389799829 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92433389799829 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92433389799829 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92433389799829 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92433389799829 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92433389799829 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92433389799829 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92433389799829 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92433389799829 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07566610200171 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.07566610200171 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.07566610200171 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.07566610200171 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.07566610200171 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.07566610200171 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.07566610200171 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.07566610200171 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.07566610200171 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.57566610200171 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.57566610200171 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.57566610200171 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.57566610200171 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.57566610200171 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.57566610200171 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.57566610200171 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.57566610200171 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.57566610200171 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.07566610200171 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.07566610200171 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.07566610200171 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.07566610200171 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.07566610200171 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.07566610200171 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.07566610200171 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.07566610200171 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.07566610200171 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.57566610200171 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.57566610200171 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.57566610200171 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.57566610200171 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.57566610200171 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.57566610200171 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.57566610200171 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.57566610200171 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.57566610200171 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.42433389799829 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.42433389799829 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.42433389799829 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.42433389799829 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.42433389799829 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.42433389799829 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.42433389799829 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.42433389799829 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42433389799829 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.92433389799829 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.92433389799829 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.92433389799829 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.92433389799829 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.92433389799829 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.92433389799829 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.92433389799829 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.92433389799829 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.92433389799829 15.999 > 4 *73 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 5 74 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 5 75 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 5 76 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 5 77 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 5 78 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 5 79 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 5 80 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 5 81 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 5 82 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 5 83 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 5 84 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 5 85 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 5 86 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 5 87 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 5 88 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 5 89 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 5 90 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.36786769310517 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36786769310517 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36786769310517 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36786769310517 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36786769310517 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36786769310517 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36786769310517 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36786769310517 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36786769310517 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86786769310517 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86786769310517 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86786769310517 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86786769310517 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86786769310517 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86786769310517 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86786769310517 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86786769310517 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86786769310517 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.13213230689483 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.13213230689483 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.13213230689483 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.13213230689483 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.13213230689483 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.13213230689483 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.13213230689483 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.13213230689483 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.13213230689483 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.63213230689483 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.63213230689483 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.63213230689483 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.63213230689483 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.63213230689483 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.63213230689483 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.63213230689483 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.63213230689483 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.63213230689483 208.980 > 7 *127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 8 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 8 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 8 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 8 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 8 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 8 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 8 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 8 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 8 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 8 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 8 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 8 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 8 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 8 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 8 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 8 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 8 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.0354865 0.0000000 0.0000000 0.0000000 8.0354865 0.0000000 0.0000000 0.0000000 6.0625559-------------------------- Born effective charges -------------------------- 1 O -2.2380137 0.0000000 0.0000000 0.0000000 -4.1685148 0.0000000 0.0000000 0.0000000 -2.5043929 2 O -4.1685148 0.0000000 0.0000000 0.0000000 -2.2380137 0.0000000 0.0000000 0.0000000 -2.5043929 3 O -2.2380137 0.0000000 0.0000000 0.0000000 -4.1685148 0.0000000 0.0000000 0.0000000 -2.5043929 4 O -4.1685148 0.0000000 0.0000000 0.0000000 -2.2380137 0.0000000 0.0000000 0.0000000 -2.5043929 5 Nd 3.8350020 0.0000000 0.0000000 0.0000000 3.8350020 0.0000000 0.0000000 0.0000000 6.0286256 6 Bi 5.6116005 0.0000000 0.0000000 0.0000000 5.6116005 0.0000000 0.0000000 0.0000000 2.8567454 7 Bi 5.6116005 0.0000000 0.0000000 0.0000000 5.6116005 0.0000000 0.0000000 0.0000000 2.8567454 8 I -2.2451459 0.0000000 0.0000000 0.0000000 -2.2451459 0.0000000 0.0000000 0.0000000 -1.7245446----------------------------------------------------------------------------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): 0.016Solver_block: 80 / 80 - Time: 0.384Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.484--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:46:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:46:56]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.959811220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959811220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.536523290000000Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84866779599658 15.999 2 O 0.00000000000000 0.50000000000000 0.15133220400342 15.999 3 O 0.50000000000000 0.00000000000000 0.15133220400342 15.999 4 O 0.00000000000000 0.50000000000000 0.84866779599658 15.999 5 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 6 Bi 0.50000000000000 0.50000000000000 0.73573538621034 208.980 7 Bi 0.50000000000000 0.50000000000000 0.26426461378966 208.980 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.879433660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.879433660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.073046580000000Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42433389799829 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42433389799829 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42433389799829 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42433389799829 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42433389799829 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42433389799829 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42433389799829 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42433389799829 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42433389799829 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92433389799829 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92433389799829 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92433389799829 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92433389799829 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92433389799829 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92433389799829 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92433389799829 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92433389799829 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92433389799829 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07566610200171 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.07566610200171 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.07566610200171 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.07566610200171 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.07566610200171 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.07566610200171 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.07566610200171 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.07566610200171 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.07566610200171 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.57566610200171 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.57566610200171 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.57566610200171 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.57566610200171 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.57566610200171 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.57566610200171 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.57566610200171 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.57566610200171 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.57566610200171 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.07566610200171 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07566610200171 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07566610200171 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07566610200171 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07566610200171 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07566610200171 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07566610200171 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07566610200171 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07566610200171 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57566610200171 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57566610200171 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57566610200171 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57566610200171 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57566610200171 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57566610200171 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57566610200171 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57566610200171 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57566610200171 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42433389799829 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42433389799829 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42433389799829 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42433389799829 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42433389799829 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42433389799829 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42433389799829 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42433389799829 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42433389799829 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92433389799829 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92433389799829 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92433389799829 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92433389799829 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92433389799829 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92433389799829 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92433389799829 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92433389799829 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92433389799829 15.999 > 55 73 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 73 74 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 73 75 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 73 76 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 73 77 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 73 78 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 73 79 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 73 80 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 73 81 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 73 82 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 73 83 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 73 84 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 73 85 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 73 86 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 73 87 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 73 88 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 73 89 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 73 90 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36786769310517 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36786769310517 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36786769310517 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36786769310517 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36786769310517 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36786769310517 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36786769310517 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36786769310517 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36786769310517 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86786769310517 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86786769310517 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86786769310517 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86786769310517 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86786769310517 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86786769310517 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86786769310517 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86786769310517 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86786769310517 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.13213230689483 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.13213230689483 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.13213230689483 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.13213230689483 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.13213230689483 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.13213230689483 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.13213230689483 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.13213230689483 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.13213230689483 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.63213230689483 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.63213230689483 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.63213230689483 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.63213230689483 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.63213230689483 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.63213230689483 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.63213230689483 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.63213230689483 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.63213230689483 208.980 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.0354865 0.0000000 0.0000000 0.0000000 8.0354865 0.0000000 0.0000000 0.0000000 6.0625559-------------------------- Born effective charges -------------------------- 1 O -2.2380137 0.0000000 0.0000000 0.0000000 -4.1685148 0.0000000 0.0000000 0.0000000 -2.5043929 2 O -4.1685148 0.0000000 0.0000000 0.0000000 -2.2380137 0.0000000 0.0000000 0.0000000 -2.5043929 3 O -2.2380137 0.0000000 0.0000000 0.0000000 -4.1685148 0.0000000 0.0000000 0.0000000 -2.5043929 4 O -4.1685148 0.0000000 0.0000000 0.0000000 -2.2380137 0.0000000 0.0000000 0.0000000 -2.5043929 5 Nd 3.8350020 0.0000000 0.0000000 0.0000000 3.8350020 0.0000000 0.0000000 0.0000000 6.0286256 6 Bi 5.6116005 0.0000000 0.0000000 0.0000000 5.6116005 0.0000000 0.0000000 0.0000000 2.8567454 7 Bi 5.6116005 0.0000000 0.0000000 0.0000000 5.6116005 0.0000000 0.0000000 0.0000000 2.8567454 8 I -2.2451459 0.0000000 0.0000000 0.0000000 -2.2451459 0.0000000 0.0000000 0.0000000 -1.7245446----------------------------------------------------------------------------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 10:47:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:47:06]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.959811220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.959811220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.536523290000000Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84866779599658 15.999 2 O 0.00000000000000 0.50000000000000 0.15133220400342 15.999 3 O 0.50000000000000 0.00000000000000 0.15133220400342 15.999 4 O 0.00000000000000 0.50000000000000 0.84866779599658 15.999 5 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 6 Bi 0.50000000000000 0.50000000000000 0.73573538621034 208.980 7 Bi 0.50000000000000 0.50000000000000 0.26426461378966 208.980 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.879433660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.879433660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.073046580000000Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42433389799829 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42433389799829 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42433389799829 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42433389799829 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42433389799829 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42433389799829 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42433389799829 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42433389799829 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42433389799829 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92433389799829 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92433389799829 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92433389799829 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92433389799829 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92433389799829 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92433389799829 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92433389799829 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92433389799829 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92433389799829 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07566610200171 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.07566610200171 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.07566610200171 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.07566610200171 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.07566610200171 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.07566610200171 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.07566610200171 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.07566610200171 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.07566610200171 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.57566610200171 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.57566610200171 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.57566610200171 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.57566610200171 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.57566610200171 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.57566610200171 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.57566610200171 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.57566610200171 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.57566610200171 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.07566610200171 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.07566610200171 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.07566610200171 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.07566610200171 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.07566610200171 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.07566610200171 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.07566610200171 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.07566610200171 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.07566610200171 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.57566610200171 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.57566610200171 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.57566610200171 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.57566610200171 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.57566610200171 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.57566610200171 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.57566610200171 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.57566610200171 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.57566610200171 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42433389799829 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42433389799829 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42433389799829 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42433389799829 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42433389799829 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42433389799829 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42433389799829 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42433389799829 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42433389799829 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92433389799829 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92433389799829 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92433389799829 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92433389799829 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92433389799829 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92433389799829 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92433389799829 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92433389799829 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92433389799829 15.999 > 55 73 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 73 74 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 73 75 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 73 76 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 73 77 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 73 78 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 73 79 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 73 80 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 73 81 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 73 82 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 73 83 Nd 0.33333333333333 0.00000000000000 0.50000000000000 144.242 > 73 84 Nd 0.66666666666667 0.00000000000000 0.50000000000000 144.242 > 73 85 Nd 0.00000000000000 0.33333333333333 0.50000000000000 144.242 > 73 86 Nd 0.33333333333333 0.33333333333333 0.50000000000000 144.242 > 73 87 Nd 0.66666666666667 0.33333333333333 0.50000000000000 144.242 > 73 88 Nd 0.00000000000000 0.66666666666667 0.50000000000000 144.242 > 73 89 Nd 0.33333333333333 0.66666666666667 0.50000000000000 144.242 > 73 90 Nd 0.66666666666667 0.66666666666667 0.50000000000000 144.242 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36786769310517 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36786769310517 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36786769310517 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36786769310517 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36786769310517 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36786769310517 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36786769310517 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36786769310517 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36786769310517 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86786769310517 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86786769310517 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86786769310517 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86786769310517 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86786769310517 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86786769310517 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86786769310517 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86786769310517 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86786769310517 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.13213230689483 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.13213230689483 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.13213230689483 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.13213230689483 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.13213230689483 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.13213230689483 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.13213230689483 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.13213230689483 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.13213230689483 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.63213230689483 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.63213230689483 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.63213230689483 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.63213230689483 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.63213230689483 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.63213230689483 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.63213230689483 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.63213230689483 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.63213230689483 208.980 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.0354865 0.0000000 0.0000000 0.0000000 8.0354865 0.0000000 0.0000000 0.0000000 6.0625559-------------------------- Born effective charges -------------------------- 1 O -2.2380137 0.0000000 0.0000000 0.0000000 -4.1685148 0.0000000 0.0000000 0.0000000 -2.5043929 2 O -4.1685148 0.0000000 0.0000000 0.0000000 -2.2380137 0.0000000 0.0000000 0.0000000 -2.5043929 3 O -2.2380137 0.0000000 0.0000000 0.0000000 -4.1685148 0.0000000 0.0000000 0.0000000 -2.5043929 4 O -4.1685148 0.0000000 0.0000000 0.0000000 -2.2380137 0.0000000 0.0000000 0.0000000 -2.5043929 5 Nd 3.8350020 0.0000000 0.0000000 0.0000000 3.8350020 0.0000000 0.0000000 0.0000000 6.0286256 6 Bi 5.6116005 0.0000000 0.0000000 0.0000000 5.6116005 0.0000000 0.0000000 0.0000000 2.8567454 7 Bi 5.6116005 0.0000000 0.0000000 0.0000000 5.6116005 0.0000000 0.0000000 0.0000000 2.8567454 8 I -2.2451459 0.0000000 0.0000000 0.0000000 -2.2451459 0.0000000 0.0000000 0.0000000 -1.7245446----------------------------------------------------------------------------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 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 5 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 299, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.585 ( 0.000 0.000 0.000) 0.000 8.585 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 11.621 ( 0.000 0.000 0.000) 0.000 12.049 ( 0.000 0.000 0.000) 0.000 12.796 ( 0.000 0.000 0.000) 0.000 12.796 ( 0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 15.233 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.288 ( 16.846 0.000 0.000) 16.846 0.551 ( 27.024 0.000 0.000) 27.024 0.836 ( 41.791 0.000 0.000) 41.791 1.708 ( 0.693 0.000 0.000) 0.693 1.783 ( 2.620 0.000 0.000) 2.620 1.832 ( 6.048 0.000 0.000) 6.048 2.129 ( 5.007 0.000 0.000) 5.007 2.178 ( 4.939 0.000 0.000) 4.939 3.207 ( -0.490 0.000 0.000) 0.490 3.246 ( -3.392 0.000 0.000) 3.392 3.622 ( 14.974 0.000 0.000) 14.974 5.677 ( -10.636 0.000 0.000) 10.636 8.289 ( 11.982 0.000 0.000) 11.982 8.668 ( 5.607 0.000 0.000) 5.607 8.692 ( 10.852 0.000 0.000) 10.852 9.121 ( 2.143 0.000 0.000) 2.143 11.502 ( 2.905 0.000 0.000) 2.905 11.652 ( 2.526 0.000 0.000) 2.526 12.021 ( -2.645 0.000 0.000) 2.645 12.770 ( -2.723 0.000 0.000) 2.723 13.037 ( -4.078 0.000 0.000) 4.078 13.136 ( 6.080 0.000 0.000) 6.080 14.686 ( -1.570 0.000 0.000) 1.570 15.171 ( -6.192 0.000 0.000) 6.192======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.655 ( 20.499 0.000 0.000) 20.499 1.028 ( 21.579 0.000 0.000) 21.579 1.595 ( 35.472 0.000 0.000) 35.472 1.731 ( 1.762 0.000 0.000) 1.762 1.849 ( 3.874 0.000 0.000) 3.874 1.914 ( 1.896 0.000 0.000) 1.896 2.251 ( 6.895 0.000 0.000) 6.895 2.362 ( 13.336 0.000 0.000) 13.336 3.193 ( -0.981 0.000 0.000) 0.981 3.215 ( 0.812 0.000 0.000) 0.812 3.979 ( 20.994 0.000 0.000) 20.994 5.440 ( -12.399 0.000 0.000) 12.399 8.622 ( 21.734 0.000 0.000) 21.734 8.648 ( -8.391 0.000 0.000) 8.391 8.995 ( 19.859 0.000 0.000) 19.859 9.310 ( 17.064 0.000 0.000) 17.064 11.566 ( 2.902 0.000 0.000) 2.902 11.683 ( -0.062 0.000 0.000) 0.062 11.967 ( -1.999 0.000 0.000) 1.999 12.690 ( -5.470 0.000 0.000) 5.470 12.919 ( -8.095 0.000 0.000) 8.095 13.307 ( 11.079 0.000 0.000) 11.079 14.641 ( -3.107 0.000 0.000) 3.107 15.006 ( -10.311 0.000 0.000) 10.311======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( 21.457 0.000 0.000) 21.457 1.373 ( 13.556 0.000 0.000) 13.556 1.786 ( 4.193 0.000 0.000) 4.193 1.924 ( 3.673 0.000 0.000) 3.673 1.929 ( 0.210 0.000 0.000) 0.210 2.162 ( 20.843 0.000 0.000) 20.843 2.380 ( 6.726 0.000 0.000) 6.726 2.637 ( 13.572 0.000 0.000) 13.572 3.170 ( -1.392 0.000 0.000) 1.392 3.317 ( 10.775 0.000 0.000) 10.775 4.408 ( 22.466 0.000 0.000) 22.466 5.234 ( -8.251 0.000 0.000) 8.251 8.408 ( -14.868 0.000 0.000) 14.868 9.108 ( 27.496 0.000 0.000) 27.496 9.444 ( 25.788 0.000 0.000) 25.788 9.697 ( 21.064 0.000 0.000) 21.064 11.587 ( -0.853 0.000 0.000) 0.853 11.638 ( -4.408 0.000 0.000) 4.408 11.973 ( 2.792 0.000 0.000) 2.792 12.557 ( -8.202 0.000 0.000) 8.202 12.723 ( -11.991 0.000 0.000) 11.991 13.538 ( 11.905 0.000 0.000) 11.905 14.566 ( -4.506 0.000 0.000) 4.506 14.788 ( -11.721 0.000 0.000) 11.721======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( 20.408 0.000 0.000) 20.408 1.551 ( 5.375 0.000 0.000) 5.375 1.898 ( 6.889 0.000 0.000) 6.889 1.937 ( 0.806 0.000 0.000) 0.806 1.987 ( 2.711 0.000 0.000) 2.711 2.344 ( 1.403 0.000 0.000) 1.403 2.563 ( 9.869 0.000 0.000) 9.869 2.852 ( 8.080 0.000 0.000) 8.080 3.141 ( -1.551 0.000 0.000) 1.551 3.626 ( 19.300 0.000 0.000) 19.300 4.824 ( 19.632 0.000 0.000) 19.632 5.127 ( -2.854 0.000 0.000) 2.854 8.111 ( -14.907 0.000 0.000) 14.907 9.659 ( 28.384 0.000 0.000) 28.384 9.974 ( 28.235 0.000 0.000) 28.235 10.085 ( 18.149 0.000 0.000) 18.149 11.529 ( -6.255 0.000 0.000) 6.255 11.555 ( -1.729 0.000 0.000) 1.729 12.052 ( 4.485 0.000 0.000) 4.485 12.373 ( -10.608 0.000 0.000) 10.608 12.455 ( -15.624 0.000 0.000) 15.624 13.744 ( 8.934 0.000 0.000) 8.934 14.469 ( -5.434 0.000 0.000) 5.434 14.568 ( -10.467 0.000 0.000) 10.467======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( 1.811 0.000 0.000) 1.811 1.829 ( 13.761 0.000 0.000) 13.761 1.972 ( 4.190 0.000 0.000) 4.190 2.023 ( 5.410 0.000 0.000) 5.410 2.028 ( 1.578 0.000 0.000) 1.578 2.335 ( -1.315 0.000 0.000) 1.315 2.708 ( 5.230 0.000 0.000) 5.230 2.945 ( 1.710 0.000 0.000) 1.710 3.112 ( -1.272 0.000 0.000) 1.272 3.987 ( 16.232 0.000 0.000) 16.232 5.108 ( 0.300 0.000 0.000) 0.300 5.148 ( 13.314 0.000 0.000) 13.314 7.855 ( -10.807 0.000 0.000) 10.807 10.175 ( 23.688 0.000 0.000) 23.688 10.380 ( 11.856 0.000 0.000) 11.856 10.517 ( 27.045 0.000 0.000) 27.045 11.416 ( -4.986 0.000 0.000) 4.986 11.535 ( -0.346 0.000 0.000) 0.346 12.122 ( -18.319 0.000 0.000) 18.319 12.126 ( 2.868 0.000 0.000) 2.868 12.155 ( -11.334 0.000 0.000) 11.334 13.879 ( 4.946 0.000 0.000) 4.946 14.357 ( -5.993 0.000 0.000) 5.993 14.403 ( -5.901 0.000 0.000) 5.901======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.635 ( 0.468 0.000 0.000) 0.468 1.935 ( 1.085 0.000 0.000) 1.085 2.048 ( 0.510 0.000 0.000) 0.510 2.096 ( 1.930 0.000 0.000) 1.930 2.130 ( 6.812 0.000 0.000) 6.812 2.313 ( -0.686 0.000 0.000) 0.686 2.774 ( 1.664 0.000 0.000) 1.664 2.944 ( -0.874 0.000 0.000) 0.874 3.094 ( -0.501 0.000 0.000) 0.501 4.212 ( 6.133 0.000 0.000) 6.133 5.119 ( 0.477 0.000 0.000) 0.477 5.326 ( 4.703 0.000 0.000) 4.703 7.709 ( -3.932 0.000 0.000) 3.932 10.524 ( 10.464 0.000 0.000) 10.464 10.536 ( 4.058 0.000 0.000) 4.058 10.977 ( 17.389 0.000 0.000) 17.389 11.348 ( -1.829 0.000 0.000) 1.829 11.536 ( 0.195 0.000 0.000) 0.195 11.779 ( -14.283 0.000 0.000) 14.283 11.971 ( -6.059 0.000 0.000) 6.059 12.161 ( 0.830 0.000 0.000) 0.830 13.941 ( 1.510 0.000 0.000) 1.510 14.266 ( -2.619 0.000 0.000) 2.619 14.331 ( -1.829 0.000 0.000) 1.829======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( 12.541 12.541 0.000) 17.736 0.550 ( 13.831 13.831 0.000) 19.560 1.240 ( 27.137 27.137 0.000) 38.377 1.752 ( 2.759 2.759 0.000) 3.902 1.814 ( 2.411 2.411 0.000) 3.410 1.918 ( 7.793 7.793 0.000) 11.021 2.200 ( 3.065 3.065 0.000) 4.335 2.201 ( 6.770 6.770 0.000) 9.574 3.131 ( -4.986 -4.986 0.000) 7.051 3.388 ( 8.700 8.700 0.000) 12.303 3.665 ( 7.435 7.435 0.000) 10.515 5.593 ( -8.101 -8.101 0.000) 11.456 8.200 ( 1.317 1.317 0.000) 1.863 8.473 ( -5.690 -5.690 0.000) 8.048 9.033 ( 18.584 18.584 0.000) 26.282 9.085 ( -1.911 -1.911 0.000) 2.703 11.599 ( 6.114 6.114 0.000) 8.647 11.697 ( 3.893 3.893 0.000) 5.505 11.953 ( -5.143 -5.143 0.000) 7.273 12.687 ( -5.483 -5.483 0.000) 7.755 12.936 ( -7.195 -7.195 0.000) 10.175 13.254 ( 8.980 8.980 0.000) 12.700 14.788 ( 3.353 3.353 0.000) 4.742 15.128 ( -3.985 -3.985 0.000) 5.635======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( 18.884 8.186 0.000) 20.582 0.962 ( 23.657 -1.656 0.000) 23.715 1.692 ( 13.056 9.872 0.000) 16.368 1.852 ( 13.001 6.696 0.000) 14.625 1.867 ( 2.842 1.615 0.000) 3.269 2.034 ( 3.021 11.632 0.000) 12.018 2.356 ( 13.048 -0.511 0.000) 13.058 2.362 ( 8.907 11.165 0.000) 14.283 3.059 ( -1.905 -4.444 0.000) 4.835 3.483 ( 2.901 17.827 0.000) 18.061 3.961 ( 20.747 -1.182 0.000) 20.780 5.398 ( -10.847 -4.208 0.000) 11.635 8.405 ( 17.963 -15.365 0.000) 23.638 8.430 ( -0.882 -16.195 0.000) 16.219 9.006 ( -1.892 -0.686 0.000) 2.013 9.453 ( 21.838 11.128 0.000) 24.510 11.673 ( -0.109 8.011 0.000) 8.012 11.763 ( 1.969 7.361 0.000) 7.620 11.879 ( -0.595 -7.786 0.000) 7.809 12.574 ( -6.473 -9.188 0.000) 11.239 12.777 ( -9.196 -11.556 0.000) 14.769 13.461 ( 12.097 12.838 0.000) 17.639 14.771 ( -4.061 5.723 0.000) 7.017 15.029 ( -6.011 4.831 0.000) 7.712======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 20.760 6.076 0.000) 21.630 1.375 ( 17.589 0.275 0.000) 17.591 1.800 ( 3.953 4.015 0.000) 5.635 1.913 ( 1.695 0.772 0.000) 1.862 2.076 ( 2.192 12.242 0.000) 12.437 2.181 ( 14.523 0.437 0.000) 14.530 2.516 ( 6.606 11.718 0.000) 13.452 2.634 ( 13.930 -0.136 0.000) 13.930 3.061 ( 1.608 -3.848 0.000) 4.171 3.575 ( 7.973 19.208 0.000) 20.797 4.396 ( 22.911 -0.958 0.000) 22.931 5.208 ( -8.065 -2.632 0.000) 8.484 8.337 ( -9.541 -8.555 0.000) 12.815 8.841 ( 25.825 -23.229 0.000) 34.735 9.099 ( 12.069 -20.841 0.000) 24.084 9.870 ( 20.641 6.120 0.000) 21.529 11.597 ( -5.749 -3.064 0.000) 6.514 11.755 ( -2.674 10.880 0.000) 11.204 11.934 ( 4.127 -1.290 0.000) 4.324 12.430 ( -8.204 -10.442 0.000) 13.279 12.576 ( -11.584 -13.129 0.000) 17.509 13.705 ( 12.377 14.888 0.000) 19.361 14.663 ( -6.439 2.478 0.000) 6.899 14.900 ( -7.091 14.931 0.000) 16.530======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( 20.143 5.209 0.000) 20.805 1.615 ( 7.125 5.897 0.000) 9.249 1.909 ( 7.364 2.131 0.000) 7.666 1.938 ( 1.165 0.648 0.000) 1.333 2.127 ( 2.865 12.777 0.000) 13.095 2.359 ( 4.167 0.757 0.000) 4.235 2.632 ( 5.827 6.476 0.000) 8.712 2.856 ( 8.335 0.561 0.000) 8.354 3.089 ( 0.757 -2.702 0.000) 2.806 3.809 ( 15.222 16.290 0.000) 22.295 4.819 ( 19.980 -0.247 0.000) 19.982 5.099 ( -3.143 -2.856 0.000) 4.247 8.103 ( -13.119 -1.361 0.000) 13.189 9.374 ( 28.251 -26.532 0.000) 38.756 9.426 ( 20.028 -35.847 0.000) 41.063 10.234 ( 16.247 -1.656 0.000) 16.331 11.493 ( -4.484 -9.608 0.000) 10.603 11.673 ( -5.371 11.954 0.000) 13.106 11.966 ( -2.805 -5.985 0.000) 6.609 12.283 ( -5.394 -6.867 0.000) 8.732 12.332 ( -13.138 -10.453 0.000) 16.789 13.921 ( 9.411 16.144 0.000) 18.687 14.539 ( -5.949 2.095 0.000) 6.307 14.760 ( -7.154 20.925 0.000) 22.114======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( 2.064 7.675 0.000) 7.948 1.868 ( 12.119 4.068 0.000) 12.784 1.982 ( 5.805 1.733 0.000) 6.058 2.049 ( 6.091 2.929 0.000) 6.759 2.178 ( 2.255 13.740 0.000) 13.924 2.387 ( -0.144 4.420 0.000) 4.423 2.736 ( 4.465 3.070 0.000) 5.418 2.951 ( 1.616 0.736 0.000) 1.776 3.090 ( -0.405 -1.654 0.000) 1.703 4.106 ( 13.841 11.569 0.000) 18.039 5.075 ( 0.143 -3.356 0.000) 3.359 5.150 ( 13.525 0.239 0.000) 13.527 7.869 ( -10.146 1.196 0.000) 10.216 9.830 ( 20.561 -40.115 0.000) 45.077 9.909 ( 25.921 -25.635 0.000) 36.456 10.477 ( 8.099 -14.114 0.000) 16.273 11.426 ( -2.690 -17.289 0.000) 17.497 11.563 ( -5.516 8.094 0.000) 9.795 11.797 ( -12.795 -14.049 0.000) 19.002 12.087 ( -11.320 -0.527 0.000) 11.333 12.248 ( 0.505 -0.947 0.000) 1.073 14.064 ( 5.363 17.119 0.000) 17.939 14.442 ( -3.831 4.292 0.000) 5.753 14.633 ( -5.578 23.742 0.000) 24.388======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( 0.514 7.941 0.000) 7.958 1.946 ( 0.794 0.952 0.000) 1.239 2.129 ( 2.090 3.633 0.000) 4.192 2.167 ( 6.732 8.104 0.000) 10.535 2.211 ( 1.289 11.629 0.000) 11.700 2.379 ( -0.341 6.005 0.000) 6.015 2.797 ( 1.635 2.570 0.000) 3.046 2.945 ( -1.075 0.316 0.000) 1.120 3.082 ( -0.312 -1.249 0.000) 1.287 4.301 ( 5.404 8.972 0.000) 10.474 5.085 ( 0.463 -3.512 0.000) 3.542 5.330 ( 4.775 0.483 0.000) 4.800 7.731 ( -3.760 2.018 0.000) 4.268 10.173 ( 12.532 -32.565 0.000) 34.893 10.320 ( 13.630 -19.787 0.000) 24.027 10.535 ( -1.327 -34.661 0.000) 34.686 11.372 ( -3.043 -37.619 0.000) 37.742 11.477 ( -2.675 1.800 0.000) 3.224 11.573 ( -7.146 -5.470 0.000) 8.999 11.927 ( -4.434 13.779 0.000) 14.475 12.261 ( 0.446 -0.308 0.000) 0.542 14.132 ( 1.677 17.703 0.000) 17.783 14.393 ( -1.245 6.229 0.000) 6.352 14.555 ( -2.160 25.021 0.000) 25.115======================= Grid point 28 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.967 ( 15.390 15.390 0.000) 21.764 1.084 ( 13.907 13.907 0.000) 19.668 1.905 ( 2.007 2.007 0.000) 2.839 1.922 ( 5.796 5.796 0.000) 8.196 1.935 ( 9.536 9.536 0.000) 13.486 2.307 ( 11.607 11.607 0.000) 16.415 2.362 ( 5.054 5.054 0.000) 7.148 2.591 ( 9.329 9.329 0.000) 13.193 3.031 ( 1.692 1.692 0.000) 2.392 3.844 ( 14.083 14.083 0.000) 19.916 3.998 ( 10.332 10.332 0.000) 14.611 5.282 ( -7.429 -7.429 0.000) 10.506 8.163 ( -9.817 -9.817 0.000) 13.883 8.238 ( -0.069 -0.069 0.000) 0.097 8.943 ( -5.914 -5.914 0.000) 8.364 9.673 ( 11.421 11.421 0.000) 16.152 11.630 ( -11.636 -11.636 0.000) 16.455 11.878 ( 6.863 6.863 0.000) 9.706 11.919 ( 7.346 7.346 0.000) 10.389 12.394 ( -9.161 -9.161 0.000) 12.956 12.526 ( -13.774 -13.774 0.000) 19.479 13.744 ( 15.492 15.492 0.000) 21.909 14.752 ( -4.643 -4.643 0.000) 6.565 15.171 ( 6.285 6.285 0.000) 8.888======================= Grid point 29 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( 18.927 12.575 0.000) 22.724 1.427 ( 19.161 6.457 0.000) 20.220 1.938 ( 1.288 1.502 0.000) 1.979 1.957 ( 1.773 10.968 0.000) 11.111 2.180 ( 11.661 -0.075 0.000) 11.661 2.362 ( 2.239 15.551 0.000) 15.711 2.646 ( 15.219 2.143 0.000) 15.369 2.695 ( 2.707 4.677 0.000) 5.404 3.091 ( 2.781 6.566 0.000) 7.131 3.995 ( 7.755 23.226 0.000) 24.487 4.393 ( 23.465 1.324 0.000) 23.502 5.132 ( -7.397 -5.202 0.000) 9.043 8.056 ( -2.157 -18.119 0.000) 18.247 8.391 ( 14.697 -19.615 0.000) 24.510 8.803 ( -6.988 -10.588 0.000) 12.686 9.892 ( 10.712 -2.186 0.000) 10.933 11.389 ( -12.393 -16.006 0.000) 20.243 11.975 ( 1.691 3.338 0.000) 3.742 11.990 ( -2.401 11.018 0.000) 11.277 12.221 ( -7.906 -10.661 0.000) 13.273 12.276 ( -9.758 -16.406 0.000) 19.088 14.040 ( 14.485 18.325 0.000) 23.359 14.656 ( -4.551 -1.173 0.000) 4.700 15.230 ( 0.058 15.260 0.000) 15.260======================= Grid point 30 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 19.310 10.963 0.000) 22.206 1.751 ( 12.385 7.887 0.000) 14.683 1.959 ( 1.190 1.376 0.000) 1.819 2.014 ( 4.887 8.716 0.000) 9.992 2.367 ( 7.325 0.387 0.000) 7.335 2.425 ( 3.996 16.204 0.000) 16.689 2.745 ( 3.118 3.612 0.000) 4.772 2.889 ( 9.184 3.575 0.000) 9.855 3.110 ( -0.640 5.216 0.000) 5.255 4.186 ( 11.330 21.455 0.000) 24.263 4.827 ( 20.506 1.495 0.000) 20.560 5.018 ( -3.961 -5.458 0.000) 6.743 8.010 ( -4.385 -10.199 0.000) 11.102 8.757 ( 4.456 -29.488 0.000) 29.823 8.769 ( 23.421 -32.315 0.000) 39.910 10.061 ( 5.642 -13.572 0.000) 14.698 11.153 ( -12.221 -22.706 0.000) 25.786 11.786 ( -15.349 -6.954 0.000) 16.851 11.878 ( -10.890 -4.537 0.000) 11.798 12.146 ( -0.331 -7.560 0.000) 7.567 12.204 ( -0.115 2.569 0.000) 2.571 14.289 ( 10.822 20.144 0.000) 22.867 14.589 ( -2.307 3.604 0.000) 4.279 15.193 ( -3.346 20.782 0.000) 21.049======================= Grid point 31 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( 3.090 11.576 0.000) 11.982 1.946 ( 2.912 2.692 0.000) 3.965 2.078 ( 15.269 9.037 0.000) 17.743 2.145 ( 6.958 6.994 0.000) 9.865 2.466 ( 3.157 3.266 0.000) 4.542 2.502 ( 3.595 17.866 0.000) 18.224 2.818 ( 4.063 4.400 0.000) 5.989 2.990 ( 1.337 4.176 0.000) 4.385 3.083 ( -1.742 1.923 0.000) 2.595 4.402 ( 10.018 17.994 0.000) 20.595 4.978 ( -0.414 -6.520 0.000) 6.533 5.166 ( 13.826 1.646 0.000) 13.924 7.882 ( -7.409 -0.704 0.000) 7.442 8.987 ( 17.986 -44.293 0.000) 47.806 9.274 ( 27.927 -36.910 0.000) 46.285 10.068 ( -5.893 -24.795 0.000) 25.485 10.887 ( -16.123 -31.872 0.000) 35.718 11.501 ( -12.317 -13.863 0.000) 18.545 11.643 ( -11.450 -6.597 0.000) 13.214 12.150 ( 0.243 -8.812 0.000) 8.815 12.211 ( 0.478 11.226 0.000) 11.236 14.455 ( 6.286 21.273 0.000) 22.183 14.564 ( -0.474 8.087 0.000) 8.101 15.121 ( -3.577 23.899 0.000) 24.166======================= Grid point 32 (18/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.919 ( 0.658 12.204 0.000) 12.221 1.968 ( 0.423 1.217 0.000) 1.288 2.240 ( 2.479 7.622 0.000) 8.015 2.338 ( 8.676 10.589 0.000) 13.689 2.502 ( 0.769 5.622 0.000) 5.674 2.549 ( 0.999 19.822 0.000) 19.847 2.884 ( 2.189 6.459 0.000) 6.820 2.971 ( -1.897 3.208 0.000) 3.727 3.053 ( -1.113 -1.342 0.000) 1.744 4.544 ( 4.001 15.511 0.000) 16.019 4.983 ( 0.378 -6.963 0.000) 6.974 5.350 ( 4.871 1.704 0.000) 5.161 7.770 ( -3.270 1.328 0.000) 3.529 9.399 ( 22.931 -44.973 0.000) 50.482 9.807 ( 23.834 -31.948 0.000) 39.859 9.822 ( -18.665 -35.977 0.000) 40.530 10.520 ( -19.417 -43.749 0.000) 47.865 11.343 ( -3.864 -14.555 0.000) 15.060 11.485 ( -4.203 -7.041 0.000) 8.200 12.152 ( 0.039 -10.179 0.000) 10.180 12.218 ( 0.225 14.245 0.000) 14.247 14.535 ( 2.010 21.846 0.000) 21.939 14.562 ( 0.054 10.715 0.000) 10.715 15.069 ( -1.478 25.329 0.000) 25.372======================= Grid point 42 (19/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( 16.773 16.773 0.000) 23.721 1.637 ( 14.399 14.399 0.000) 20.364 1.964 ( 1.176 1.176 0.000) 1.663 2.176 ( 6.989 6.989 0.000) 9.883 2.192 ( 5.279 5.279 0.000) 7.466 2.584 ( 6.281 6.281 0.000) 8.883 2.739 ( 1.548 1.548 0.000) 2.189 2.788 ( 12.887 12.887 0.000) 18.225 3.216 ( 4.132 4.132 0.000) 5.843 4.429 ( 15.389 15.389 0.000) 21.763 4.491 ( 14.345 14.345 0.000) 20.286 5.013 ( -6.671 -6.671 0.000) 9.434 7.759 ( -10.198 -10.198 0.000) 14.422 8.152 ( -4.373 -4.373 0.000) 6.185 8.596 ( -12.130 -12.130 0.000) 17.154 9.843 ( -2.239 -2.239 0.000) 3.167 11.049 ( -18.196 -18.196 0.000) 25.733 11.870 ( -19.986 -19.986 0.000) 28.264 12.002 ( -2.116 -2.116 0.000) 2.993 12.011 ( -10.138 -10.138 0.000) 14.337 12.226 ( 7.744 7.744 0.000) 10.951 14.384 ( 16.411 16.411 0.000) 23.208 14.649 ( 0.682 0.682 0.000) 0.965 15.446 ( 6.992 6.992 0.000) 9.889======================= Grid point 43 (20/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( 12.768 10.966 0.000) 16.831 1.933 ( 14.265 11.088 0.000) 18.068 2.000 ( 6.456 5.352 0.000) 8.386 2.216 ( 2.687 10.970 0.000) 11.295 2.383 ( 8.787 1.478 0.000) 8.911 2.688 ( 5.402 9.902 0.000) 11.279 2.786 ( 3.547 1.694 0.000) 3.931 3.035 ( 10.638 11.824 0.000) 15.905 3.234 ( -1.737 5.718 0.000) 5.976 4.611 ( 8.891 21.650 0.000) 23.405 4.890 ( 19.965 5.079 0.000) 20.601 4.892 ( -5.202 -7.280 0.000) 8.948 7.694 ( 3.235 -18.765 0.000) 19.042 8.224 ( 11.595 -21.760 0.000) 24.657 8.335 ( -13.344 -16.479 0.000) 21.204 9.791 ( -4.378 -12.758 0.000) 13.488 10.690 ( -19.000 -24.031 0.000) 30.635 11.460 ( -20.974 -22.543 0.000) 30.791 11.762 ( -14.228 -7.149 0.000) 15.923 11.959 ( -3.056 -12.487 0.000) 12.855 12.349 ( 4.826 8.388 0.000) 9.678 14.661 ( 11.946 17.529 0.000) 21.213 14.684 ( 2.808 6.125 0.000) 6.738 15.519 ( 1.113 12.533 0.000) 12.582======================= Grid point 44 (21/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 0.732 1.463 0.000) 1.636 2.121 ( 4.682 12.146 0.000) 13.017 2.307 ( 16.924 13.720 0.000) 21.786 2.311 ( 6.767 9.579 0.000) 11.728 2.520 ( 5.245 2.723 0.000) 5.910 2.790 ( 4.710 10.521 0.000) 11.527 2.875 ( 5.326 1.747 0.000) 5.605 3.166 ( 2.564 14.537 0.000) 14.762 3.174 ( -3.932 6.410 0.000) 7.520 4.773 ( 7.293 19.500 0.000) 20.819 4.826 ( -1.572 -9.004 0.000) 9.140 5.220 ( 13.507 4.039 0.000) 14.098 7.794 ( 1.602 -10.000 0.000) 10.128 8.198 ( 4.906 -34.508 0.000) 34.855 8.584 ( 24.712 -31.600 0.000) 40.116 9.611 ( -15.318 -20.267 0.000) 25.404 10.287 ( -23.346 -29.186 0.000) 37.375 11.108 ( -13.907 -25.475 0.000) 29.024 11.480 ( -13.575 -10.211 0.000) 16.987 11.905 ( -2.235 -16.501 0.000) 16.651 12.419 ( 2.479 9.155 0.000) 9.484 14.745 ( 3.043 10.159 0.000) 10.605 14.844 ( 6.897 18.093 0.000) 19.362 15.513 ( -1.157 16.090 0.000) 16.132======================= Grid point 45 (22/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 0.277 1.284 0.000) 1.313 2.165 ( 0.825 12.631 0.000) 12.658 2.415 ( 2.913 9.861 0.000) 10.282 2.575 ( 8.917 13.575 0.000) 16.242 2.587 ( 1.710 3.668 0.000) 4.047 2.852 ( 1.350 9.044 0.000) 9.144 2.978 ( 4.675 0.584 0.000) 4.711 3.094 ( -3.928 7.625 0.000) 8.577 3.158 ( -1.755 17.769 0.000) 17.856 4.817 ( 0.132 -9.938 0.000) 9.939 4.876 ( 2.864 17.880 0.000) 18.108 5.400 ( 4.751 3.509 0.000) 5.906 7.735 ( -3.312 -6.515 0.000) 7.309 8.522 ( 21.389 -42.727 0.000) 47.782 9.144 ( 31.600 -33.597 0.000) 46.123 9.215 ( -22.039 -24.732 0.000) 33.127 9.765 ( -30.114 -33.376 0.000) 44.953 10.940 ( -3.877 -26.505 0.000) 26.788 11.286 ( -5.412 -13.211 0.000) 14.277 11.876 ( -0.749 -18.231 0.000) 18.247 12.450 ( 0.779 9.473 0.000) 9.505 14.789 ( 1.277 12.201 0.000) 12.268 14.932 ( 2.210 18.331 0.000) 18.464 15.492 ( -0.718 17.776 0.000) 17.790======================= Grid point 56 (23/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 1.055 1.055 0.000) 1.492 2.169 ( 12.215 12.215 0.000) 17.275 2.269 ( 16.774 16.774 0.000) 23.722 2.389 ( 4.875 4.875 0.000) 6.895 2.451 ( 7.188 7.188 0.000) 10.166 2.834 ( 3.327 3.327 0.000) 4.706 2.839 ( 6.656 6.656 0.000) 9.413 3.295 ( 13.029 13.029 0.000) 18.425 3.300 ( 1.059 1.059 0.000) 1.498 4.748 ( -7.091 -7.091 0.000) 10.029 4.992 ( 13.038 13.038 0.000) 18.438 5.027 ( 12.396 12.396 0.000) 17.530 7.434 ( -5.716 -5.716 0.000) 8.083 7.980 ( -2.556 -2.556 0.000) 3.615 8.014 ( -17.253 -17.253 0.000) 24.400 9.578 ( -10.193 -10.193 0.000) 14.414 10.232 ( -23.317 -23.317 0.000) 32.975 10.979 ( -25.641 -25.641 0.000) 36.262 11.606 ( -11.195 -11.195 0.000) 15.832 11.665 ( -14.513 -14.513 0.000) 20.525 12.483 ( 5.245 5.245 0.000) 7.418 14.816 ( 7.028 7.028 0.000) 9.940 14.954 ( 12.463 12.463 0.000) 17.626 15.688 ( 5.377 5.377 0.000) 7.604======================= Grid point 57 (24/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 0.653 1.107 0.000) 1.285 2.348 ( 4.935 10.779 0.000) 11.855 2.479 ( 5.922 6.249 0.000) 8.609 2.592 ( 15.830 15.219 0.000) 21.959 2.598 ( 6.547 6.294 0.000) 9.082 2.909 ( 4.063 2.049 0.000) 4.551 2.952 ( 4.540 7.449 0.000) 8.723 3.291 ( -1.431 5.099 0.000) 5.296 3.492 ( 6.545 17.007 0.000) 18.223 4.639 ( -3.670 -9.900 0.000) 10.559 5.133 ( 5.594 16.965 0.000) 17.864 5.316 ( 12.419 5.412 0.000) 13.547 7.499 ( 11.615 -15.422 0.000) 19.307 7.694 ( -14.201 -20.220 0.000) 24.709 8.131 ( 17.512 -13.464 0.000) 22.090 9.320 ( -18.173 -10.117 0.000) 20.800 9.766 ( -25.405 -24.416 0.000) 35.236 10.538 ( -17.564 -32.310 0.000) 36.776 11.259 ( -18.446 -12.068 0.000) 22.043 11.516 ( -4.969 -22.826 0.000) 23.361 12.558 ( 2.630 5.254 0.000) 5.875 14.941 ( 5.478 9.613 0.000) 11.065 15.144 ( 7.110 12.642 0.000) 14.504 15.749 ( 1.408 8.537 0.000) 8.652======================= Grid point 58 (25/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.016 ( 0.261 1.160 0.000) 1.189 2.393 ( 0.828 10.481 0.000) 10.514 2.575 ( 2.769 4.935 0.000) 5.658 2.688 ( 2.491 8.063 0.000) 8.439 2.851 ( 9.634 14.196 0.000) 17.156 2.973 ( 1.949 -0.167 0.000) 1.956 2.991 ( -0.869 7.475 0.000) 7.526 3.263 ( -0.959 8.504 0.000) 8.558 3.552 ( 0.610 20.258 0.000) 20.267 4.604 ( -0.413 -11.728 0.000) 11.735 5.211 ( 2.135 15.948 0.000) 16.090 5.481 ( 4.367 4.556 0.000) 6.311 7.480 ( -5.640 -19.064 0.000) 19.881 7.831 ( 16.328 -26.385 0.000) 31.029 8.609 ( 29.713 -19.498 0.000) 35.539 8.904 ( -19.348 -7.738 0.000) 20.838 9.222 ( -30.451 -22.551 0.000) 37.892 10.330 ( -4.581 -35.607 0.000) 35.901 10.990 ( -7.689 -16.537 0.000) 18.237 11.450 ( -1.779 -25.220 0.000) 25.283 12.590 ( 0.791 5.164 0.000) 5.225 15.017 ( 2.055 10.765 0.000) 10.960 15.234 ( 2.269 12.694 0.000) 12.895 15.761 ( 0.125 10.182 0.000) 10.183======================= Grid point 70 (26/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( 0.763 0.763 0.000) 1.079 2.517 ( 5.606 5.606 0.000) 7.927 2.557 ( 3.552 3.552 0.000) 5.023 2.747 ( 7.539 7.539 0.000) 10.662 2.878 ( 13.518 13.518 0.000) 19.117 2.952 ( 2.014 2.014 0.000) 2.849 3.091 ( 6.510 6.510 0.000) 9.206 3.368 ( 2.954 2.954 0.000) 4.177 3.775 ( 11.143 11.143 0.000) 15.758 4.463 ( -7.442 -7.442 0.000) 10.524 5.407 ( 8.101 8.101 0.000) 11.457 5.420 ( 7.675 7.675 0.000) 10.855 7.310 ( -12.851 -12.851 0.000) 18.175 7.384 ( -1.295 -1.295 0.000) 1.832 8.088 ( 8.727 8.727 0.000) 12.342 9.147 ( -10.736 -10.736 0.000) 15.183 9.327 ( -21.539 -21.539 0.000) 30.460 9.924 ( -27.639 -27.639 0.000) 39.087 10.996 ( -17.844 -17.844 0.000) 25.235 11.096 ( -15.261 -15.261 0.000) 21.582 12.631 ( 2.467 2.467 0.000) 3.489 15.103 ( 6.756 6.756 0.000) 9.555 15.335 ( 7.151 7.151 0.000) 10.113 15.862 ( 3.530 3.530 0.000) 4.992======================= Grid point 71 (27/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.036 ( 0.284 0.813 0.000) 0.861 2.562 ( 0.712 6.754 0.000) 6.791 2.630 ( 2.303 1.705 0.000) 2.866 2.856 ( 3.123 7.635 0.000) 8.249 2.977 ( 0.546 0.525 0.000) 0.757 3.077 ( 5.799 8.225 0.000) 10.064 3.187 ( 2.915 12.441 0.000) 12.778 3.407 ( 1.051 6.084 0.000) 6.174 3.900 ( 2.160 14.872 0.000) 15.028 4.376 ( -1.597 -11.297 0.000) 11.410 5.474 ( 1.690 10.768 0.000) 10.900 5.565 ( 3.974 3.772 0.000) 5.479 7.088 ( -6.491 -18.589 0.000) 19.689 7.536 ( 9.904 -4.040 0.000) 10.696 8.417 ( 22.993 -0.859 0.000) 23.009 8.846 ( -15.443 -0.176 0.000) 15.444 8.892 ( -23.924 -11.484 0.000) 26.538 9.596 ( -6.407 -38.296 0.000) 38.828 10.676 ( -10.168 -14.850 0.000) 17.997 10.927 ( -4.173 -27.109 0.000) 27.428 12.660 ( 0.700 2.300 0.000) 2.404 15.194 ( 2.422 7.246 0.000) 7.640 15.426 ( 2.276 7.154 0.000) 7.507 15.902 ( 0.869 4.725 0.000) 4.804======================= Grid point 84 (28/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( 0.292 0.292 0.000) 0.413 2.650 ( 1.585 1.585 0.000) 2.241 2.653 ( 1.272 1.272 0.000) 1.799 2.959 ( 2.864 2.864 0.000) 4.051 2.986 ( 0.173 0.173 0.000) 0.245 3.185 ( 2.889 2.889 0.000) 4.085 3.396 ( 6.979 6.979 0.000) 9.870 3.491 ( 2.268 2.268 0.000) 3.207 4.100 ( 4.738 4.738 0.000) 6.700 4.201 ( -5.026 -5.026 0.000) 7.108 5.617 ( 2.698 2.698 0.000) 3.815 5.618 ( 2.542 2.542 0.000) 3.594 6.826 ( -7.330 -7.330 0.000) 10.366 7.615 ( 7.849 7.849 0.000) 11.100 8.487 ( 4.401 4.401 0.000) 6.224 8.763 ( -2.360 -2.360 0.000) 3.338 8.832 ( -4.578 -4.578 0.000) 6.474 8.976 ( -17.695 -17.695 0.000) 25.025 10.451 ( -8.209 -8.209 0.000) 11.609 10.501 ( -12.240 -12.240 0.000) 17.310 12.687 ( 0.620 0.620 0.000) 0.877 15.290 ( 2.542 2.542 0.000) 3.595 15.517 ( 2.275 2.275 0.000) 3.218 15.958 ( 1.307 1.307 0.000) 1.849======================= Grid point 169 (29/84) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( 0.000 0.000 16.620) 16.620 0.371 ( 0.000 0.000 16.620) 16.620 0.626 ( 0.000 0.000 28.159) 28.159 1.560 ( 0.000 0.000 -8.895) 8.895 1.560 ( 0.000 0.000 -8.895) 8.895 1.838 ( 0.000 0.000 3.468) 3.468 1.838 ( 0.000 -0.000 3.468) 3.468 2.568 ( -0.000 0.000 -12.980) 12.980 3.220 ( 0.000 0.000 0.633) 0.633 3.220 ( -0.000 0.000 0.633) 0.633 3.504 ( -0.000 0.000 4.405) 4.405 5.861 ( 0.000 0.000 0.078) 0.078 8.189 ( 0.000 0.000 1.532) 1.532 8.189 ( -0.000 0.000 1.532) 1.532 8.564 ( -0.000 -0.000 -1.815) 1.815 8.564 ( 0.000 0.000 -1.815) 1.815 9.126 ( 0.000 0.000 0.589) 0.589 12.046 ( 0.000 0.000 -0.247) 0.247 12.802 ( 0.000 0.000 0.526) 0.526 12.802 ( 0.000 0.000 0.526) 0.526 13.073 ( 0.000 0.000 -0.291) 0.291 13.073 ( -0.000 -0.000 -0.291) 0.291 15.023 ( -0.000 0.000 1.529) 1.529 15.231 ( 0.000 0.000 -0.203) 0.203======================= Grid point 170 (30/84) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.495 ( 5.973 0.000 15.370) 16.490 0.662 ( 22.261 0.000 9.162) 24.073 0.970 ( 32.044 0.000 9.767) 33.499 1.583 ( 2.247 0.000 -8.330) 8.628 1.736 ( 11.694 0.000 -10.040) 15.413 1.851 ( 1.380 0.000 3.163) 3.451 1.938 ( 7.492 0.000 -0.491) 7.508 2.354 ( -3.587 0.000 0.490) 3.620 3.214 ( -0.561 0.000 0.574) 0.803 3.275 ( -2.305 0.000 1.877) 2.973 3.583 ( 13.968 0.000 -1.867) 14.092 5.713 ( -11.439 0.000 2.248) 11.658 8.306 ( 11.903 0.000 1.461) 11.992 8.669 ( 8.075 0.000 0.064) 8.075 8.672 ( 10.989 0.000 -1.697) 11.119 9.124 ( 1.640 0.000 0.306) 1.668 9.907 ( 85.832 0.000 -52.833) 100.789 12.001 ( -4.226 0.000 -0.358) 4.241 12.686 ( -14.987 0.000 23.775) 28.105 12.775 ( -2.851 0.000 0.419) 2.881 13.035 ( -3.972 0.000 -0.201) 3.977 13.116 ( 8.261 0.000 -1.806) 8.456 14.634 ( -19.850 0.000 -2.080) 19.958 15.166 ( -6.316 0.000 -0.263) 6.322======================= Grid point 171 (31/84) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 15.924 0.000 4.717) 16.608 1.086 ( 20.027 0.000 5.259) 20.706 1.605 ( 29.625 0.000 -0.929) 29.639 1.641 ( 3.681 0.000 -6.771) 7.707 1.890 ( 2.527 0.000 2.305) 3.421 1.892 ( 5.165 0.000 -0.740) 5.217 2.122 ( 11.367 0.000 -6.265) 12.979 2.467 ( 12.016 0.000 4.594) 12.865 3.198 ( -1.091 0.000 0.423) 1.170 3.234 ( -0.294 0.000 1.572) 1.599 3.941 ( 21.410 0.000 -3.006) 21.620 5.468 ( -12.693 0.000 2.141) 12.872 8.637 ( 21.591 0.000 1.262) 21.628 8.690 ( -7.392 0.000 3.369) 8.124 8.979 ( 20.115 0.000 -1.361) 20.161 9.311 ( 17.562 0.000 0.074) 17.562 10.971 ( 32.937 0.000 -25.831) 41.858 11.900 ( -5.737 0.000 0.077) 5.738 12.325 ( -18.840 0.000 24.299) 30.747 12.692 ( -5.702 0.000 0.124) 5.703 12.919 ( -7.917 0.000 0.037) 7.917 13.348 ( 13.498 0.000 4.268) 14.156 14.449 ( -2.378 0.000 -15.911) 16.087 14.997 ( -10.604 0.000 -0.468) 10.614======================= Grid point 172 (32/84) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 20.616 0.000 0.485) 20.621 1.406 ( 12.248 0.000 3.050) 12.622 1.732 ( 6.055 0.000 -4.392) 7.480 1.881 ( 2.744 0.000 -4.046) 4.889 1.945 ( 2.915 0.000 1.338) 3.208 2.170 ( 18.992 0.000 0.759) 19.007 2.313 ( 7.565 0.000 -4.042) 8.577 2.735 ( 13.934 0.000 6.589) 15.413 3.173 ( -1.496 0.000 0.247) 1.516 3.309 ( 9.090 0.000 -0.588) 9.109 4.379 ( 22.940 0.000 -2.384) 23.064 5.255 ( -8.636 0.000 1.664) 8.795 8.452 ( -15.557 0.000 3.583) 15.964 9.119 ( 27.322 0.000 0.979) 27.339 9.434 ( 26.136 0.000 -0.850) 26.150 9.705 ( 21.110 0.000 0.624) 21.119 11.394 ( 12.615 0.000 -8.653) 15.298 11.785 ( -6.901 0.000 3.975) 7.964 12.033 ( -9.065 0.000 5.771) 10.746 12.553 ( -8.505 0.000 -0.301) 8.511 12.728 ( -11.796 0.000 0.335) 11.801 13.600 ( 11.960 0.000 6.038) 13.398 14.437 ( -0.372 0.000 -11.932) 11.938 14.773 ( -11.996 0.000 -0.815) 12.024======================= Grid point 173 (33/84) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.482 ( 21.141 0.000 0.469) 21.146 1.561 ( 4.533 0.000 0.832) 4.609 1.876 ( 7.973 0.000 -1.731) 8.159 1.917 ( 1.631 0.000 -1.544) 2.246 1.998 ( 2.467 0.000 0.768) 2.583 2.364 ( 2.024 0.000 1.578) 2.566 2.479 ( 9.348 0.000 -5.332) 10.762 2.957 ( 8.195 0.000 7.322) 10.990 3.142 ( -1.617 0.000 0.110) 1.621 3.580 ( 17.099 0.000 -3.928) 17.544 4.804 ( 20.095 0.000 -1.580) 20.157 5.146 ( -2.503 0.000 1.509) 2.923 8.126 ( -17.014 0.000 1.267) 17.061 9.667 ( 28.228 0.000 0.686) 28.237 9.971 ( 28.655 0.000 -0.211) 28.656 10.090 ( 17.955 0.000 0.349) 17.959 11.510 ( 0.813 0.000 -0.693) 1.069 11.607 ( -9.571 0.000 3.682) 10.255 12.016 ( 4.703 0.000 -3.269) 5.728 12.363 ( -10.997 0.000 -0.778) 11.025 12.462 ( -15.440 0.000 0.568) 15.450 13.801 ( 8.614 0.000 5.400) 10.167 14.405 ( -3.182 0.000 -6.457) 7.199 14.553 ( -10.041 0.000 -0.682) 10.064======================= Grid point 174 (34/84) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.616 ( 1.660 0.000 0.110) 1.664 1.856 ( 14.046 0.000 2.223) 14.221 1.965 ( 5.816 0.000 -0.690) 5.857 2.009 ( 5.107 0.000 -0.715) 5.157 2.040 ( 2.057 0.000 0.506) 2.119 2.367 ( -0.925 0.000 2.837) 2.984 2.610 ( 4.203 0.000 -6.310) 7.582 3.048 ( 1.514 0.000 6.909) 7.073 3.113 ( -1.296 0.000 0.040) 1.296 3.896 ( 13.916 0.000 -7.674) 15.892 5.128 ( 8.942 0.000 0.454) 8.954 5.154 ( 6.436 0.000 1.524) 6.614 7.825 ( -13.226 0.000 -2.561) 13.471 10.181 ( 23.625 0.000 0.491) 23.630 10.385 ( 12.045 0.000 0.289) 12.049 10.524 ( 27.541 0.000 0.528) 27.546 11.409 ( -7.405 0.000 -0.434) 7.418 11.543 ( 0.427 0.000 0.630) 0.761 12.116 ( 4.379 0.000 -0.923) 4.476 12.119 ( -16.532 0.000 -0.245) 16.533 12.150 ( -13.513 0.000 -0.427) 13.519 13.931 ( 4.701 0.000 4.752) 6.685 14.322 ( -4.559 0.000 -3.437) 5.709 14.398 ( -5.927 0.000 -0.298) 5.935======================= Grid point 175 (35/84) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 0.457 0.000 0.016) 0.457 1.941 ( 0.783 0.000 0.339) 0.853 2.052 ( 0.616 0.000 0.364) 0.716 2.091 ( 1.844 0.000 -0.450) 1.898 2.191 ( 10.032 0.000 4.784) 11.114 2.338 ( -2.177 0.000 2.795) 3.543 2.651 ( 0.491 0.000 -7.804) 7.820 3.045 ( -0.807 0.000 5.946) 6.001 3.095 ( -0.504 0.000 0.022) 0.505 4.085 ( 5.040 0.000 -10.292) 11.459 5.179 ( 1.393 0.000 4.498) 4.709 5.322 ( 4.812 0.000 -0.341) 4.824 7.642 ( -5.019 0.000 -5.540) 7.475 10.530 ( 10.502 0.000 0.489) 10.514 10.547 ( 4.341 0.000 0.848) 4.423 10.995 ( 18.060 0.000 1.480) 18.121 11.306 ( -2.851 0.000 -3.388) 4.428 11.555 ( 0.537 0.000 1.585) 1.674 11.778 ( -14.763 0.000 -0.117) 14.764 11.954 ( -6.273 0.000 -1.459) 6.440 12.171 ( 1.376 0.000 0.760) 1.572 13.988 ( 1.350 0.000 4.114) 4.330 14.259 ( -1.644 0.000 -0.791) 1.824 14.317 ( -2.298 0.000 -1.143) 2.566======================= Grid point 183 (36/84) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.564 ( 5.630 5.630 11.362) 13.874 0.665 ( 11.519 11.519 9.480) 18.848 1.304 ( 24.161 24.161 4.623) 34.480 1.662 ( 4.602 4.602 -7.173) 9.685 1.763 ( 4.847 4.847 -5.431) 8.745 1.948 ( 5.949 5.949 1.766) 8.596 2.001 ( 7.081 7.081 -4.634) 11.033 2.342 ( 2.046 2.046 1.550) 3.283 3.153 ( -5.254 -5.254 1.518) 7.584 3.396 ( 8.715 8.715 0.680) 12.344 3.633 ( 7.506 7.506 -2.120) 10.825 5.626 ( -8.316 -8.316 2.300) 11.983 8.219 ( 1.316 1.316 1.588) 2.446 8.467 ( -5.034 -5.034 -0.619) 7.146 9.038 ( 19.780 19.780 0.448) 27.977 9.089 ( -2.072 -2.072 0.334) 2.949 10.562 ( 43.107 43.107 -39.924) 72.873 11.945 ( -5.358 -5.358 -0.658) 7.606 12.581 ( -11.697 -11.697 30.199) 34.433 12.690 ( -5.586 -5.586 0.302) 7.906 12.936 ( -7.003 -7.003 0.056) 9.904 13.265 ( 11.654 11.654 1.112) 16.518 14.595 ( -1.644 -1.644 -13.559) 13.757 15.114 ( -5.036 -5.036 -0.605) 7.148======================= Grid point 184 (37/84) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.768 ( 15.520 6.793 3.117) 17.226 1.030 ( 21.479 -1.196 5.768) 22.273 1.680 ( 6.802 9.220 -2.447) 11.716 1.789 ( 12.519 8.694 -3.698) 15.684 1.885 ( 9.528 1.058 0.994) 9.638 2.040 ( 3.128 11.304 0.491) 11.740 2.195 ( 12.571 7.644 -7.260) 16.406 2.488 ( 11.696 3.024 4.530) 12.902 3.067 ( -2.978 -5.257 0.592) 6.070 3.490 ( 2.724 17.577 0.610) 17.797 3.933 ( 21.036 -0.393 -2.279) 21.162 5.427 ( -11.134 -4.221 2.168) 12.103 8.418 ( 16.990 -15.264 1.177) 22.871 8.449 ( 1.530 -16.793 1.423) 16.923 9.007 ( -2.490 -0.672 0.085) 2.580 9.470 ( 22.037 12.638 1.452) 25.445 11.214 ( 24.122 19.716 -19.801) 36.914 11.818 ( -6.877 -8.050 -0.857) 10.622 12.306 ( -14.583 -1.788 22.450) 26.830 12.575 ( -6.672 -9.180 0.121) 11.349 12.786 ( -8.725 -11.367 0.789) 14.351 13.515 ( 13.430 13.722 5.663) 20.018 14.598 ( 1.200 11.077 -16.447) 19.866 14.982 ( -8.190 -0.642 -2.166) 8.496======================= Grid point 185 (38/84) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.124 ( 20.217 5.785 0.149) 21.029 1.411 ( 16.418 0.512 3.296) 16.754 1.760 ( 4.236 4.994 -3.747) 7.544 1.895 ( 2.439 1.792 -1.484) 3.371 2.080 ( 3.016 11.485 0.659) 11.893 2.196 ( 13.924 1.326 1.161) 14.035 2.418 ( 9.080 9.986 -5.825) 14.700 2.735 ( 12.538 0.145 5.999) 13.900 3.049 ( 1.108 -4.965 -1.015) 5.188 3.573 ( 7.035 19.344 -0.090) 20.583 4.374 ( 23.244 -0.333 -1.839) 23.319 5.229 ( -8.432 -2.611 1.687) 8.986 8.376 ( -9.655 -9.005 3.235) 13.593 8.850 ( 25.587 -23.319 0.780) 34.628 9.092 ( 12.283 -20.869 -0.614) 24.223 9.881 ( 19.876 6.704 0.920) 20.997 11.508 ( 4.804 6.801 -5.858) 10.181 11.731 ( -0.174 -4.376 -1.455) 4.615 12.055 ( -10.382 3.442 7.949) 13.521 12.428 ( -8.359 -10.237 -0.168) 13.217 12.591 ( -11.349 -12.349 1.284) 16.821 13.767 ( 12.188 14.784 6.057) 20.095 14.606 ( -1.099 9.819 -7.105) 12.169 14.815 ( -8.427 8.195 -5.465) 12.963======================= Grid point 186 (39/84) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.526 ( 20.274 4.976 0.173) 20.877 1.632 ( 6.748 6.375 1.491) 9.402 1.878 ( 7.487 1.734 -2.583) 8.108 1.934 ( 2.253 1.375 -0.366) 2.664 2.133 ( 2.564 12.566 0.634) 12.841 2.380 ( 4.798 0.879 1.730) 5.176 2.556 ( 6.012 7.645 -5.034) 10.951 2.933 ( 7.121 -2.335 4.970) 8.993 3.085 ( 1.801 -2.826 -0.304) 3.365 3.778 ( 13.317 17.248 -2.504) 21.934 4.804 ( 20.335 0.143 -1.248) 20.374 5.118 ( -2.840 -2.838 1.522) 4.294 8.119 ( -15.064 -1.234 1.351) 15.175 9.379 ( 28.114 -26.781 0.454) 38.831 9.429 ( 20.599 -36.028 0.225) 41.502 10.228 ( 15.422 -1.895 -0.514) 15.546 11.482 ( -3.402 -8.860 -0.801) 9.524 11.706 ( -5.662 9.509 2.930) 11.448 11.937 ( -3.552 -4.636 -2.594) 6.391 12.276 ( -5.768 -6.710 -0.553) 8.866 12.350 ( -13.171 -9.489 1.357) 16.290 13.977 ( 9.143 15.875 5.285) 19.067 14.542 ( -5.194 3.071 0.164) 6.037 14.678 ( -5.480 20.167 -7.274) 22.128======================= Grid point 187 (40/84) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( 1.998 7.568 0.024) 7.828 1.890 ( 10.705 3.290 1.775) 11.339 1.982 ( 8.940 2.494 -0.149) 9.282 2.036 ( 6.036 2.670 -0.969) 6.671 2.175 ( 1.717 12.820 -0.104) 12.935 2.419 ( 0.243 4.578 2.841) 5.393 2.654 ( 3.737 4.862 -5.408) 8.176 3.012 ( 1.671 -2.994 2.643) 4.329 3.101 ( -0.456 -0.834 1.836) 2.067 4.036 ( 11.833 13.323 -5.714) 18.713 5.106 ( 2.455 -3.073 2.305) 4.559 5.145 ( 12.767 0.001 -0.290) 12.770 7.843 ( -12.394 1.621 -2.216) 12.695 9.841 ( 20.759 -40.292 0.892) 45.334 9.913 ( 25.915 -25.794 0.339) 36.565 10.462 ( 8.133 -14.678 -1.253) 16.827 11.426 ( -2.526 -18.037 0.026) 18.213 11.569 ( -7.040 8.333 0.545) 10.922 11.785 ( -11.614 -13.250 -0.904) 17.643 12.100 ( -11.706 0.111 1.048) 11.753 12.241 ( 0.951 -0.786 -0.593) 1.369 14.118 ( 5.416 16.929 4.947) 18.450 14.441 ( -4.462 4.408 -0.202) 6.275 14.589 ( -3.926 23.448 -4.058) 24.118======================= Grid point 188 (41/84) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( 0.509 7.864 -0.058) 7.881 1.948 ( 0.633 0.708 0.132) 0.959 2.115 ( 2.024 3.436 -1.077) 4.131 2.192 ( 1.361 12.573 0.468) 12.655 2.239 ( 9.303 4.958 3.735) 11.184 2.404 ( -1.751 6.342 2.544) 7.054 2.694 ( 0.545 4.597 -6.400) 7.899 3.028 ( 0.490 -1.612 3.853) 4.205 3.074 ( -1.607 -1.748 -0.016) 2.374 4.200 ( 4.453 11.247 -7.973) 14.488 5.141 ( 1.279 -3.878 4.219) 5.872 5.327 ( 4.877 0.563 -0.276) 4.917 7.670 ( -4.763 2.714 -4.975) 7.403 10.182 ( 12.145 -32.732 0.724) 34.920 10.325 ( 13.734 -19.890 0.432) 24.175 10.531 ( -0.525 -35.109 -0.439) 35.116 11.361 ( -4.132 -36.447 -0.735) 36.688 11.467 ( -2.799 0.611 -0.958) 3.021 11.584 ( -6.186 -4.867 0.903) 7.922 11.932 ( -4.792 14.286 0.382) 15.073 12.262 ( 0.685 -0.489 0.069) 0.844 14.189 ( 1.912 17.903 5.095) 18.712 14.380 ( -1.707 6.376 -1.064) 6.686 14.532 ( -1.596 24.203 -2.249) 24.359======================= Grid point 197 (42/84) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( 14.301 14.301 0.760) 20.238 1.147 ( 13.075 13.075 5.541) 19.303 1.878 ( 6.367 6.367 -3.985) 9.846 1.889 ( 2.488 2.488 -1.127) 3.695 1.957 ( 9.204 9.204 1.819) 13.143 2.292 ( 11.182 11.182 -1.182) 15.858 2.337 ( 8.519 8.519 -2.178) 12.243 2.613 ( 8.249 8.249 1.850) 11.812 3.007 ( -0.528 -0.528 -1.885) 2.027 3.851 ( 14.037 14.037 0.638) 19.861 3.981 ( 10.850 10.850 -1.399) 15.408 5.308 ( -7.613 -7.613 2.077) 10.965 8.180 ( -9.315 -9.315 1.335) 13.241 8.253 ( -0.346 -0.346 1.335) 1.422 8.939 ( -6.115 -6.115 -0.311) 8.653 9.709 ( 11.421 11.421 2.929) 16.415 11.581 ( 16.012 16.012 -12.084) 25.668 11.615 ( -11.715 -11.715 -1.237) 16.613 12.262 ( -2.942 -2.942 15.829) 16.366 12.396 ( -9.123 -9.123 0.168) 12.903 12.534 ( -13.643 -13.643 0.647) 19.305 13.806 ( 15.450 15.450 6.292) 22.738 14.713 ( -0.275 -0.275 -5.069) 5.084 15.028 ( 5.206 5.206 -10.938) 13.185======================= Grid point 198 (43/84) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 18.776 12.466 -0.192) 22.538 1.469 ( 17.942 6.647 3.696) 19.487 1.929 ( 1.591 1.637 -0.679) 2.381 1.932 ( 1.901 11.402 -2.570) 11.841 2.187 ( 11.443 0.217 0.783) 11.472 2.381 ( 3.489 16.031 1.616) 16.486 2.597 ( 11.206 6.972 -3.141) 13.566 2.740 ( 6.312 0.114 3.039) 7.006 3.042 ( 2.992 4.203 -4.300) 6.717 3.995 ( 7.260 23.334 0.049) 24.438 4.384 ( 23.580 1.990 -0.672) 23.673 5.153 ( -7.666 -5.207 1.720) 9.425 8.084 ( -1.697 -18.655 2.316) 18.875 8.399 ( 14.292 -19.692 0.724) 24.343 8.795 ( -7.259 -10.681 -0.694) 12.933 9.912 ( 9.330 -2.122 1.611) 9.703 11.375 ( -12.177 -15.869 -1.190) 20.038 11.820 ( 7.406 8.697 -6.524) 13.154 12.133 ( -12.537 0.511 5.078) 13.536 12.224 ( -8.070 -10.411 0.216) 13.175 12.320 ( -6.093 -11.867 4.075) 13.948 14.095 ( 13.922 17.736 5.279) 23.157 14.659 ( -3.713 -0.391 0.197) 3.739 15.112 ( 2.385 16.375 -10.428) 19.560======================= Grid point 199 (44/84) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( 19.311 10.859 -0.068) 22.155 1.773 ( 11.836 8.000 2.042) 14.431 1.953 ( 1.383 2.110 -0.670) 2.611 1.993 ( 5.112 8.447 -1.895) 10.054 2.359 ( 5.854 3.170 0.169) 6.659 2.465 ( 5.157 13.896 2.778) 15.080 2.713 ( 3.549 6.282 -2.544) 7.651 2.901 ( 7.366 0.852 0.718) 7.450 3.087 ( 1.545 3.149 -1.933) 4.005 4.171 ( 10.315 22.116 -1.171) 24.432 4.821 ( 20.621 1.978 -0.501) 20.721 5.037 ( -3.771 -5.419 1.565) 6.785 8.031 ( -5.819 -9.975 1.739) 11.678 8.745 ( 7.789 -30.774 -0.696) 31.752 8.776 ( 20.455 -31.783 0.271) 37.797 10.054 ( 4.561 -13.447 -0.549) 14.210 11.144 ( -11.939 -22.663 -0.772) 25.627 11.791 ( -12.975 -5.649 0.337) 14.156 11.858 ( -11.638 -6.193 -1.356) 13.252 12.130 ( -0.647 -8.132 -0.774) 8.195 12.259 ( -1.647 3.843 3.833) 5.673 14.333 ( 10.286 19.125 4.204) 22.119 14.598 ( -2.265 3.982 0.681) 4.631 15.118 ( -1.363 21.556 -6.619) 22.591======================= Grid point 200 (45/84) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( 2.961 11.706 0.028) 12.075 1.948 ( 2.257 2.199 0.177) 3.156 2.090 ( 16.182 8.370 0.769) 18.235 2.129 ( 7.265 7.398 -1.351) 10.457 2.430 ( 2.123 8.143 -1.157) 8.495 2.559 ( 3.855 13.006 3.239) 13.947 2.784 ( 3.626 6.769 -2.614) 8.112 2.978 ( 1.208 1.240 -1.664) 2.401 3.099 ( -0.865 1.284 1.450) 2.121 4.365 ( 8.864 19.485 -2.852) 21.595 5.008 ( 0.509 -6.705 2.340) 7.120 5.162 ( 13.949 1.874 -0.258) 14.077 7.867 ( -9.257 0.022 -1.268) 9.343 8.991 ( 18.354 -44.783 0.325) 48.399 9.276 ( 27.924 -36.981 0.111) 46.340 10.051 ( -5.831 -24.603 -1.404) 25.323 10.883 ( -15.903 -31.698 -0.353) 35.465 11.505 ( -12.919 -13.980 0.390) 19.039 11.639 ( -10.671 -6.586 -0.339) 12.545 12.142 ( 0.733 -8.654 -0.549) 8.703 12.239 ( -0.564 11.454 2.152) 11.668 14.487 ( 5.434 17.988 2.687) 18.982 14.576 ( -0.002 10.665 1.290) 10.743 15.077 ( -2.416 24.172 -3.952) 24.611======================= Grid point 201 (46/84) =======================q-point: ( 0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.917 ( 0.644 12.198 -0.133) 12.216 1.967 ( 0.382 1.180 -0.084) 1.243 2.220 ( 2.420 7.468 -1.591) 8.010 2.371 ( 9.794 8.872 2.446) 13.440 2.453 ( 0.265 9.451 -2.076) 9.680 2.602 ( 0.514 15.809 2.975) 16.095 2.833 ( 0.962 9.259 -3.098) 9.811 2.994 ( 1.519 -1.337 -1.360) 2.438 3.050 ( -3.418 0.299 1.634) 3.801 4.489 ( 3.409 17.623 -4.112) 18.415 5.030 ( 0.990 -7.501 3.484) 8.330 5.349 ( 4.928 1.835 -0.097) 5.259 7.729 ( -4.011 2.550 -3.415) 5.852 9.402 ( 22.536 -45.408 0.247) 50.693 9.809 ( 20.427 -32.594 0.100) 38.466 9.814 ( -14.467 -35.434 -0.552) 38.278 10.518 ( -19.360 -43.300 -0.093) 47.431 11.337 ( -4.220 -14.183 -0.493) 14.806 11.490 ( -3.968 -7.497 0.442) 8.493 12.150 ( 0.144 -10.352 -0.208) 10.355 12.233 ( -0.096 14.715 1.223) 14.766 14.543 ( 0.886 11.669 -0.845) 11.733 14.593 ( 1.059 20.197 4.409) 20.699 15.040 ( -1.099 25.354 -2.724) 25.524======================= Grid point 211 (47/84) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( 16.793 16.793 -0.253) 23.751 1.676 ( 13.959 13.959 3.486) 20.047 1.957 ( 1.295 1.295 -0.577) 1.920 2.142 ( 7.033 7.033 -3.098) 10.418 2.212 ( 5.188 5.188 1.645) 7.519 2.624 ( 6.632 6.632 3.486) 10.006 2.740 ( 0.848 0.848 0.340) 1.247 2.773 ( 13.178 13.178 -1.168) 18.672 3.144 ( 4.258 4.258 -6.444) 8.820 4.435 ( 15.348 15.348 0.472) 21.711 4.486 ( 14.412 14.412 -0.423) 20.386 5.034 ( -6.732 -6.732 1.669) 9.666 7.780 ( -10.466 -10.466 1.704) 14.899 8.157 ( -4.596 -4.596 0.455) 6.515 8.586 ( -12.184 -12.184 -0.821) 17.251 9.855 ( -2.951 -2.951 0.998) 4.291 11.038 ( -17.966 -17.966 -0.953) 25.426 11.877 ( -20.135 -20.135 0.597) 28.482 11.925 ( 0.719 0.719 -4.914) 5.018 12.017 ( -10.063 -10.063 0.460) 14.238 12.319 ( 4.757 4.757 6.259) 9.188 14.423 ( 15.287 15.287 3.825) 21.955 14.661 ( 1.184 1.184 0.926) 1.914 15.358 ( 8.727 8.727 -7.683) 14.538======================= Grid point 212 (48/84) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 13.574 11.553 0.124) 17.825 1.958 ( 12.798 11.166 2.079) 17.111 1.993 ( 6.261 4.770 -0.433) 7.883 2.203 ( 3.091 11.625 -1.535) 12.126 2.381 ( 8.538 0.940 0.169) 8.591 2.725 ( 5.017 9.739 3.137) 11.395 2.772 ( 3.002 1.630 -0.936) 3.542 3.027 ( 10.512 11.819 -0.724) 15.834 3.181 ( 0.011 5.251 -4.629) 7.000 4.607 ( 8.397 22.061 -0.326) 23.607 4.890 ( 19.743 4.956 0.030) 20.356 4.913 ( -4.814 -6.975 1.612) 8.627 7.709 ( 2.822 -19.527 1.243) 19.769 8.224 ( 11.079 -21.594 0.085) 24.270 8.326 ( -12.982 -16.384 -0.851) 20.921 9.789 ( -4.981 -12.408 -0.160) 13.371 10.684 ( -18.687 -23.786 -0.500) 30.253 11.465 ( -21.094 -22.879 0.395) 31.122 11.751 ( -13.927 -6.349 -0.952) 15.336 11.938 ( -2.040 -12.585 -1.378) 12.823 12.401 ( 3.412 7.804 4.018) 9.417 14.646 ( 6.253 10.223 0.319) 11.988 14.738 ( 7.831 12.569 3.122) 15.135 15.462 ( 2.461 13.501 -4.961) 14.592======================= Grid point 213 (49/84) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 0.718 1.536 0.015) 1.696 2.125 ( 3.947 12.382 0.365) 13.001 2.279 ( 11.662 10.856 -1.168) 15.976 2.329 ( 12.074 12.563 0.127) 17.425 2.514 ( 5.124 2.881 -0.115) 5.879 2.820 ( 4.287 10.106 2.430) 11.243 2.853 ( 5.037 1.496 -1.848) 5.570 3.117 ( -1.254 10.418 -3.206) 10.972 3.191 ( 1.235 10.199 0.500) 10.285 4.756 ( 6.235 19.009 -0.966) 20.028 4.855 ( -0.551 -7.925 1.924) 8.174 5.221 ( 13.533 4.190 0.074) 14.167 7.792 ( 0.275 -9.580 -0.167) 9.586 8.191 ( 5.525 -34.926 -0.523) 35.364 8.586 ( 24.755 -31.465 0.174) 40.036 9.603 ( -15.396 -19.589 -0.727) 24.926 10.287 ( -23.068 -28.981 -0.014) 37.041 11.111 ( -14.000 -25.565 0.229) 29.148 11.473 ( -13.370 -10.368 -0.489) 16.926 11.896 ( -1.943 -16.561 -0.671) 16.688 12.451 ( 1.770 9.289 2.609) 9.810 14.726 ( 3.178 10.290 -1.057) 10.822 14.890 ( 6.319 16.975 3.494) 18.447 15.477 ( -0.336 16.608 -3.142) 16.906======================= Grid point 214 (50/84) =======================q-point: ( 0.46 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 0.262 1.404 -0.012) 1.428 2.164 ( 0.779 12.660 -0.100) 12.685 2.399 ( 2.837 10.550 -1.228) 10.994 2.553 ( 4.719 6.772 -1.917) 8.474 2.600 ( 5.497 10.152 1.349) 11.624 2.876 ( 1.319 8.516 1.960) 8.838 2.949 ( 4.073 0.385 -2.515) 4.803 3.068 ( -2.763 9.790 -1.862) 10.342 3.176 ( -1.879 15.602 1.112) 15.755 4.821 ( 1.058 2.632 0.345) 2.858 4.884 ( 2.008 5.845 0.694) 6.219 5.401 ( 4.760 3.616 0.103) 5.979 7.720 ( -3.544 -5.220 -1.308) 6.443 8.515 ( 20.789 -43.378 -0.626) 48.107 9.146 ( 30.745 -33.278 0.224) 45.308 9.211 ( -20.660 -24.496 -0.342) 32.047 9.769 ( -29.930 -33.262 0.347) 44.747 10.941 ( -3.926 -26.131 0.101) 26.425 11.283 ( -5.332 -13.611 -0.244) 14.620 11.869 ( -0.715 -18.401 -0.499) 18.422 12.473 ( 0.543 9.828 1.904) 10.026 14.772 ( 1.278 11.987 -1.430) 12.139 14.971 ( 2.057 17.464 3.376) 17.906 15.466 ( -0.437 18.111 -2.257) 18.256======================= Grid point 225 (51/84) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 1.125 1.125 0.091) 1.594 2.195 ( 11.811 11.811 2.412) 16.877 2.254 ( 15.870 15.870 -1.079) 22.469 2.410 ( 5.593 5.593 1.644) 8.079 2.422 ( 7.679 7.679 -2.612) 11.169 2.811 ( 3.141 3.141 -1.952) 4.852 2.872 ( 6.015 6.015 3.029) 9.030 3.254 ( 2.023 2.023 -4.047) 4.957 3.289 ( 13.068 13.068 -0.453) 18.486 4.767 ( -7.113 -7.113 1.561) 10.180 4.997 ( 13.029 13.029 0.413) 18.431 5.024 ( 12.446 12.446 -0.229) 17.603 7.434 ( -6.424 -6.424 -0.001) 9.085 7.981 ( -3.259 -3.259 0.159) 4.611 8.010 ( -16.158 -16.158 -0.352) 22.853 9.583 ( -9.823 -9.823 0.475) 13.900 10.230 ( -23.067 -23.067 -0.093) 32.622 10.979 ( -25.799 -25.799 -0.036) 36.486 11.611 ( -11.349 -11.349 0.353) 16.054 11.639 ( -14.079 -14.079 -2.091) 20.020 12.524 ( 4.762 4.762 3.340) 7.518 14.797 ( 7.013 7.013 -1.011) 9.969 14.995 ( 11.661 11.661 2.938) 16.751 15.649 ( 6.208 6.208 -3.367) 9.403======================= Grid point 226 (52/84) =======================q-point: ( 0.38 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( 0.703 1.255 0.213) 1.454 2.353 ( 3.893 10.649 0.439) 11.347 2.476 ( 7.300 7.104 -0.054) 10.186 2.578 ( 8.006 9.119 -1.511) 12.228 2.608 ( 13.639 12.389 1.081) 18.458 2.887 ( 4.363 2.299 -1.861) 5.271 2.973 ( 3.998 7.045 1.879) 8.315 3.264 ( -0.542 5.668 -2.324) 6.150 3.487 ( 6.549 16.446 -0.415) 17.707 4.656 ( -3.783 -10.223 1.422) 10.993 5.133 ( 5.503 17.286 -0.023) 18.140 5.318 ( 12.470 5.432 0.202) 13.604 7.488 ( 11.204 -16.412 -0.945) 19.894 7.693 ( -14.069 -19.614 -0.080) 24.139 8.137 ( 17.647 -13.226 0.491) 22.059 9.329 ( -18.233 -9.034 0.750) 20.362 9.769 ( -25.222 -24.272 0.262) 35.005 10.539 ( -17.222 -32.378 0.093) 36.673 11.249 ( -18.448 -12.397 -0.885) 22.245 11.508 ( -4.907 -22.718 -0.666) 23.252 12.591 ( 2.283 5.250 2.738) 6.346 14.920 ( 5.319 9.359 -1.566) 10.878 15.173 ( 6.687 11.920 2.287) 13.857 15.723 ( 1.973 9.061 -2.187) 9.528======================= Grid point 227 (53/84) =======================q-point: ( 0.46 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 0.266 1.346 0.255) 1.396 2.392 ( 0.805 10.447 -0.101) 10.479 2.577 ( 2.653 4.956 0.234) 5.626 2.673 ( 2.450 9.324 -1.289) 9.726 2.853 ( 9.017 14.152 0.115) 16.781 2.958 ( 2.295 0.989 -1.167) 2.758 3.009 ( -0.549 7.206 1.482) 7.377 3.248 ( -0.677 8.422 -1.243) 8.540 3.547 ( 0.588 19.402 -0.464) 19.417 4.620 ( -0.474 -12.495 1.270) 12.568 5.210 ( 2.119 16.401 -0.092) 16.538 5.484 ( 4.367 4.605 0.225) 6.350 7.483 ( -5.531 -18.467 0.267) 19.279 7.809 ( 15.832 -27.161 -1.778) 31.489 8.617 ( 29.843 -19.254 0.670) 35.521 8.913 ( -19.174 -6.766 0.678) 20.344 9.227 ( -30.478 -22.487 0.443) 37.879 10.339 ( -4.311 -35.211 0.717) 35.482 10.981 ( -7.656 -16.823 -0.808) 18.501 11.441 ( -1.809 -25.329 -0.728) 25.404 12.619 ( 0.659 5.375 2.370) 5.912 14.993 ( 1.993 10.446 -1.916) 10.805 15.258 ( 2.115 11.926 1.974) 12.272 15.742 ( 0.332 10.569 -1.558) 10.688======================= Grid point 239 (54/84) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( 0.869 0.869 0.431) 1.302 2.518 ( 5.183 5.183 -0.024) 7.331 2.554 ( 3.623 3.623 -0.232) 5.129 2.758 ( 8.471 8.471 0.948) 12.017 2.886 ( 13.820 13.820 0.644) 19.554 2.940 ( 2.937 2.937 -0.921) 4.255 3.104 ( 6.030 6.030 1.167) 8.608 3.348 ( 3.093 3.093 -1.767) 4.717 3.760 ( 10.666 10.666 -1.259) 15.136 4.472 ( -7.997 -7.997 0.727) 11.334 5.412 ( 8.095 8.095 0.370) 11.454 5.422 ( 7.809 7.809 0.156) 11.045 7.304 ( -8.917 -8.917 -0.855) 12.640 7.371 ( -5.575 -5.575 -0.771) 7.922 8.098 ( 8.817 8.817 0.761) 12.493 9.174 ( -10.172 -10.172 2.274) 14.563 9.332 ( -21.410 -21.410 0.477) 30.282 9.926 ( -27.252 -27.252 0.202) 38.541 10.978 ( -17.742 -17.742 -1.523) 25.137 11.092 ( -15.502 -15.502 -0.351) 21.925 12.663 ( 2.402 2.402 2.699) 4.338 15.077 ( 6.528 6.528 -2.090) 9.465 15.353 ( 6.664 6.664 1.370) 9.523 15.845 ( 3.918 3.918 -1.398) 5.715======================= Grid point 240 (55/84) =======================q-point: ( 0.46 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.042 ( 0.316 0.969 0.542) 1.155 2.560 ( 0.768 6.706 -0.180) 6.753 2.627 ( 2.248 1.599 -0.254) 2.771 2.870 ( 2.881 8.980 1.242) 9.512 2.985 ( 1.428 1.657 0.778) 2.321 3.099 ( 6.628 9.214 1.794) 11.491 3.188 ( 2.265 11.944 0.132) 12.158 3.387 ( 0.995 5.787 -1.737) 6.123 3.879 ( 2.001 14.072 -1.809) 14.328 4.373 ( -2.039 -12.370 -0.179) 12.538 5.479 ( 1.738 10.908 0.357) 11.051 5.569 ( 3.983 3.854 0.319) 5.552 7.097 ( -6.356 -18.457 0.743) 19.535 7.500 ( 9.386 -4.785 -2.935) 10.937 8.426 ( 22.775 -1.148 0.659) 22.814 8.874 ( -15.470 0.795 2.370) 15.671 8.901 ( -23.635 -11.077 0.773) 26.113 9.614 ( -5.737 -37.738 1.454) 38.199 10.662 ( -10.079 -14.979 -1.164) 18.092 10.917 ( -4.307 -27.189 -0.878) 27.542 12.692 ( 0.663 2.391 2.622) 3.609 15.165 ( 2.338 6.985 -2.420) 7.754 15.437 ( 2.095 6.628 0.886) 7.007 15.890 ( 1.016 5.012 -0.955) 5.203======================= Grid point 253 (56/84) =======================q-point: ( 0.46 0.46 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.055 ( 0.352 0.352 0.714) 0.870 2.647 ( 1.644 1.644 -0.235) 2.337 2.651 ( 1.277 1.277 -0.183) 1.815 2.990 ( 3.072 3.072 2.612) 5.069 3.012 ( 0.862 0.862 2.209) 2.523 3.212 ( 2.886 2.886 2.436) 4.754 3.405 ( 7.713 7.713 0.724) 10.932 3.467 ( 2.160 2.160 -2.160) 3.741 4.067 ( 4.409 4.409 -2.824) 6.845 4.176 ( -6.033 -6.033 -2.021) 8.768 5.623 ( 2.745 2.745 0.464) 3.910 5.624 ( 2.592 2.592 0.464) 3.695 6.836 ( -7.299 -7.299 0.868) 10.359 7.562 ( 6.933 6.933 -4.289) 10.702 8.482 ( 3.496 3.496 -0.452) 4.964 8.787 ( -1.394 -1.394 2.007) 2.813 8.874 ( -4.398 -4.398 3.510) 7.141 9.008 ( -16.622 -16.622 2.647) 23.656 10.436 ( -8.148 -8.148 -1.278) 11.594 10.488 ( -12.411 -12.411 -1.055) 17.584 12.720 ( 0.641 0.641 2.715) 2.862 15.258 ( 2.444 2.444 -2.731) 4.406 15.520 ( 2.088 2.088 0.301) 2.968 15.950 ( 1.412 1.412 -0.622) 2.091======================= Grid point 338 (57/84) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( 0.000 0.000 8.932) 8.932 0.657 ( 0.000 0.000 8.932) 8.932 1.115 ( 0.000 0.000 15.450) 15.450 1.383 ( -0.000 -0.000 -6.296) 6.296 1.383 ( -0.000 -0.000 -6.296) 6.296 1.885 ( -0.000 0.000 1.075) 1.075 1.885 ( 0.000 0.000 1.075) 1.075 2.282 ( -0.000 -0.000 -10.780) 10.780 3.232 ( -0.000 0.000 0.384) 0.384 3.232 ( -0.000 0.000 0.384) 0.384 3.578 ( 0.000 0.000 2.017) 2.017 5.862 ( 0.000 0.000 0.048) 0.048 8.222 ( 0.000 0.000 1.188) 1.188 8.222 ( 0.000 0.000 1.188) 1.188 8.525 ( -0.000 -0.000 -1.362) 1.362 8.525 ( 0.000 0.000 -1.362) 1.362 9.138 ( 0.000 0.000 0.365) 0.365 12.041 ( 0.000 0.000 -0.154) 0.154 12.813 ( 0.000 0.000 0.338) 0.338 12.813 ( 0.000 0.000 0.338) 0.338 13.067 ( 0.000 0.000 -0.194) 0.194 13.067 ( 0.000 -0.000 -0.194) 0.194 15.055 ( -0.000 -0.000 1.066) 1.066 15.225 ( 0.000 0.000 -0.247) 0.247======================= Grid point 339 (58/84) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( -0.843 0.000 14.818) 14.842 0.857 ( 17.374 0.000 7.166) 18.794 1.068 ( 16.028 0.000 -3.750) 16.461 1.413 ( 2.964 0.000 -6.232) 6.900 1.586 ( 15.986 0.000 -2.395) 16.164 1.895 ( 1.008 0.000 1.000) 1.420 2.019 ( 3.560 0.000 7.342) 8.159 2.229 ( 6.298 0.000 -9.902) 11.735 3.225 ( -0.675 0.000 0.349) 0.759 3.301 ( 1.047 0.000 0.567) 1.191 3.571 ( 7.318 0.000 0.196) 7.321 5.745 ( -10.675 0.000 0.752) 10.701 8.338 ( 11.730 0.000 1.121) 11.783 8.636 ( 11.256 0.000 -1.266) 11.327 8.670 ( 11.835 0.000 0.010) 11.835 9.131 ( 0.910 0.000 0.245) 0.942 9.309 ( 81.109 0.000 -10.987) 81.850 11.993 ( -4.478 0.000 -0.279) 4.486 12.783 ( -3.069 0.000 0.267) 3.081 12.961 ( 1.255 0.000 6.896) 7.009 13.031 ( -3.788 0.000 -0.132) 3.790 13.063 ( 10.784 0.000 -3.310) 11.280 14.620 ( -35.092 0.000 0.107) 35.092 15.162 ( -6.313 0.000 -0.115) 6.314======================= Grid point 340 (59/84) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 6.692 0.000 4.270) 7.938 1.220 ( 18.126 0.000 6.169) 19.147 1.489 ( 4.781 0.000 -6.502) 8.071 1.524 ( 21.918 0.000 -4.395) 22.354 1.916 ( 16.016 0.000 1.549) 16.090 1.923 ( 1.883 0.000 0.791) 2.042 2.047 ( 5.770 0.000 -1.034) 5.862 2.519 ( 17.332 0.000 0.722) 17.347 3.206 ( -1.266 0.000 0.258) 1.292 3.264 ( -1.614 0.000 0.946) 1.871 3.885 ( 21.368 0.000 -1.711) 21.437 5.505 ( -12.792 0.000 1.058) 12.835 8.664 ( 21.285 0.000 0.936) 21.305 8.755 ( -5.818 0.000 2.037) 6.165 8.950 ( 20.603 0.000 -0.997) 20.628 9.312 ( 18.403 0.000 0.041) 18.403 10.606 ( 48.651 0.000 -8.652) 49.414 11.890 ( -5.475 0.000 -0.454) 5.494 12.672 ( -24.766 0.000 8.032) 26.036 12.694 ( -6.079 0.000 0.076) 6.079 12.920 ( -7.626 0.000 0.023) 7.626 13.488 ( 22.540 0.000 7.466) 23.744 14.109 ( -11.730 0.000 -12.804) 17.365 14.991 ( -10.807 0.000 -0.128) 10.807======================= Grid point 341 (60/84) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 18.723 0.000 0.409) 18.727 1.491 ( 7.848 0.000 4.522) 9.057 1.626 ( 10.700 0.000 -5.051) 11.832 1.798 ( 7.315 0.000 -2.686) 7.792 1.965 ( 2.346 0.000 0.525) 2.404 2.194 ( 13.416 0.000 1.451) 13.494 2.246 ( 10.547 0.000 -2.293) 10.793 2.844 ( 15.566 0.000 2.985) 15.850 3.177 ( -1.661 0.000 0.152) 1.668 3.299 ( 6.063 0.000 -0.276) 6.070 4.333 ( 23.726 0.000 -1.486) 23.773 5.285 ( -9.095 0.000 0.918) 9.141 8.521 ( -16.618 0.000 2.181) 16.761 9.140 ( 26.963 0.000 0.686) 26.972 9.416 ( 26.776 0.000 -0.606) 26.783 9.717 ( 21.075 0.000 0.364) 21.078 11.270 ( 21.931 0.000 -2.993) 22.135 11.814 ( -1.225 0.000 0.110) 1.230 12.151 ( -25.355 0.000 3.652) 25.617 12.548 ( -8.942 0.000 -0.171) 8.944 12.734 ( -11.535 0.000 0.192) 11.537 13.797 ( 10.114 0.000 12.694) 16.231 14.120 ( 7.318 0.000 -16.517) 18.066 14.762 ( -12.125 0.000 -0.210) 12.126======================= Grid point 342 (61/84) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.490 ( 22.285 0.000 0.223) 22.286 1.579 ( 2.792 0.000 0.609) 2.858 1.843 ( 9.996 0.000 -1.016) 10.047 1.888 ( 2.965 0.000 -0.888) 3.095 2.010 ( 2.181 0.000 0.327) 2.206 2.376 ( 4.690 0.000 -1.118) 4.822 2.415 ( 7.270 0.000 -0.092) 7.271 3.089 ( 8.770 0.000 4.078) 9.672 3.144 ( -1.722 0.000 0.068) 1.723 3.495 ( 12.774 0.000 -3.076) 13.139 4.774 ( 20.976 0.000 -0.933) 20.997 5.174 ( -2.061 0.000 0.863) 2.234 8.151 ( -20.447 0.000 0.756) 20.461 9.681 ( 27.931 0.000 0.448) 27.935 9.967 ( 29.381 0.000 -0.155) 29.381 10.095 ( 17.522 0.000 0.095) 17.522 11.503 ( 4.361 0.000 -0.081) 4.362 11.692 ( -16.914 0.000 3.573) 17.288 11.934 ( 7.647 0.000 -3.523) 8.420 12.349 ( -11.363 0.000 -0.395) 11.369 12.472 ( -15.408 0.000 0.266) 15.410 13.960 ( 7.183 0.000 8.887) 11.427 14.219 ( 1.612 0.000 -9.867) 9.998 14.546 ( -9.561 0.000 -0.093) 9.562======================= Grid point 343 (62/84) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( 1.407 0.000 0.069) 1.408 1.905 ( 13.397 0.000 2.184) 13.574 1.943 ( 9.029 0.000 -1.433) 9.142 1.998 ( 5.914 0.000 -0.306) 5.922 2.047 ( 1.545 0.000 0.175) 1.555 2.427 ( 1.291 0.000 1.938) 2.328 2.510 ( 2.517 0.000 -2.474) 3.530 3.114 ( -1.334 0.000 0.025) 1.335 3.172 ( 0.218 0.000 3.941) 3.947 3.734 ( 10.664 0.000 -5.654) 12.070 5.122 ( 14.266 0.000 -0.334) 14.270 5.195 ( 3.352 0.000 1.347) 3.612 7.774 ( -17.069 0.000 -1.598) 17.143 10.190 ( 23.516 0.000 0.308) 23.518 10.388 ( 12.400 0.000 0.015) 12.400 10.534 ( 28.365 0.000 0.326) 28.367 11.405 ( -11.679 0.000 0.014) 11.679 11.554 ( 1.827 0.000 0.351) 1.861 12.096 ( 6.950 0.000 -0.664) 6.982 12.115 ( -12.899 0.000 -0.097) 12.900 12.141 ( -17.793 0.000 -0.322) 17.796 14.063 ( 2.796 0.000 7.288) 7.806 14.215 ( -0.269 0.000 -6.554) 6.559 14.394 ( -6.458 0.000 -0.100) 6.459======================= Grid point 344 (63/84) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 0.440 0.000 0.009) 0.440 1.946 ( 0.525 0.000 0.121) 0.538 2.063 ( 0.771 0.000 0.581) 0.965 2.079 ( 1.722 0.000 -0.634) 1.835 2.271 ( 13.800 0.000 2.165) 13.969 2.430 ( -1.669 0.000 4.527) 4.824 2.512 ( -1.850 0.000 -4.713) 5.063 3.095 ( -0.509 0.000 0.014) 0.509 3.139 ( -2.078 0.000 2.543) 3.284 3.880 ( 3.923 0.000 -6.716) 7.778 5.257 ( 2.227 0.000 2.178) 3.115 5.315 ( 5.058 0.000 -0.234) 5.063 7.534 ( -6.708 0.000 -3.372) 7.508 10.540 ( 10.567 0.000 0.307) 10.571 10.563 ( 5.019 0.000 0.485) 5.043 11.024 ( 19.277 0.000 0.957) 19.301 11.242 ( -4.647 0.000 -1.930) 5.032 11.586 ( 1.048 0.000 0.927) 1.399 11.776 ( -15.798 0.000 0.010) 15.798 11.924 ( -6.495 0.000 -1.031) 6.576 12.184 ( 2.189 0.000 0.356) 2.218 14.082 ( 0.188 0.000 3.706) 3.710 14.230 ( 0.952 0.000 -1.688) 1.938 14.295 ( -3.196 0.000 -0.690) 3.270======================= Grid point 352 (64/84) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( -3.651 -3.651 7.904) 9.441 0.863 ( 9.052 9.052 6.994) 14.587 1.343 ( 21.292 21.292 -1.455) 30.147 1.508 ( 5.894 5.894 -5.661) 10.076 1.660 ( 9.454 9.454 -2.194) 13.549 1.973 ( 4.772 4.772 0.601) 6.776 2.017 ( -0.005 -0.005 3.763) 3.763 2.292 ( 9.087 9.087 -4.346) 13.566 3.175 ( -4.996 -4.996 0.541) 7.085 3.409 ( 8.739 8.739 0.411) 12.366 3.603 ( 5.815 5.815 -0.598) 8.245 5.662 ( -8.033 -8.033 0.952) 11.400 8.254 ( 1.325 1.325 1.245) 2.250 8.450 ( -4.000 -4.000 -0.689) 5.699 9.047 ( 21.603 21.603 0.281) 30.552 9.097 ( -2.311 -2.311 0.256) 3.279 10.043 ( 53.545 53.545 -11.131) 76.537 11.932 ( -5.718 -5.718 -0.419) 8.097 12.696 ( -5.748 -5.748 0.195) 8.132 12.937 ( -6.693 -6.693 0.031) 9.465 12.952 ( -7.142 -7.142 7.222) 12.416 13.302 ( 21.567 21.567 1.893) 30.560 14.378 ( -18.517 -18.517 -5.666) 26.792 15.107 ( -5.457 -5.457 -0.143) 7.718======================= Grid point 353 (65/84) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.836 ( 9.536 3.383 2.393) 10.397 1.160 ( 18.462 -0.595 5.000) 19.136 1.586 ( 3.478 9.742 -4.490) 11.276 1.722 ( 13.695 12.483 -2.178) 18.658 1.921 ( 15.094 1.023 1.504) 15.204 2.049 ( 3.376 10.614 0.248) 11.141 2.087 ( 9.452 5.713 -2.635) 11.354 2.547 ( 15.046 3.164 1.284) 15.429 3.078 ( -4.339 -6.360 0.330) 7.706 3.502 ( 2.479 17.071 0.360) 17.254 3.890 ( 21.145 0.778 -1.305) 21.200 5.465 ( -11.298 -4.159 1.097) 12.089 8.446 ( 16.591 -15.034 1.103) 22.416 8.471 ( 4.321 -17.587 0.422) 18.115 9.009 ( -3.547 -0.798 0.092) 3.636 9.499 ( 22.388 14.968 0.902) 26.946 10.933 ( 35.420 26.068 -6.723) 44.489 11.800 ( -7.118 -8.648 -0.625) 11.218 12.576 ( -7.068 -8.894 0.284) 11.364 12.626 ( -22.282 -4.704 6.831) 23.776 12.811 ( -8.513 -10.705 1.368) 13.746 13.726 ( 17.568 17.998 14.070) 28.819 14.180 ( 1.722 9.017 -20.164) 22.156 14.959 ( -9.478 -3.173 -0.397) 10.003======================= Grid point 354 (66/84) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( 19.047 5.262 0.145) 19.761 1.502 ( 15.052 0.026 4.743) 15.782 1.657 ( 4.574 6.988 -5.209) 9.843 1.867 ( 3.916 3.938 -0.800) 5.611 2.101 ( 3.025 12.311 0.895) 12.709 2.221 ( 13.096 0.745 1.090) 13.162 2.317 ( 11.004 9.214 -3.303) 14.727 2.836 ( 13.918 -0.791 2.953) 14.250 3.025 ( -0.804 -7.398 -0.991) 7.507 3.573 ( 5.649 19.504 0.020) 20.305 4.338 ( 23.793 0.724 -1.123) 23.830 5.261 ( -8.879 -2.559 0.938) 9.288 8.440 ( -9.724 -9.678 2.004) 13.864 8.867 ( 25.096 -23.418 0.587) 34.330 9.078 ( 12.637 -20.985 -0.524) 24.502 9.899 ( 18.599 7.663 0.575) 20.124 11.416 ( 13.230 10.759 -2.355) 17.214 11.706 ( 0.162 -9.332 -0.747) 9.363 12.183 ( -20.980 2.956 3.397) 21.458 12.425 ( -8.585 -9.899 -0.066) 13.103 12.617 ( -11.371 -10.818 0.853) 15.718 13.956 ( 9.022 13.229 10.894) 19.367 14.351 ( 10.311 20.576 -13.943) 26.909 14.756 ( -10.933 -0.227 -0.856) 10.969======================= Grid point 355 (67/84) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( 20.810 4.697 0.096) 21.334 1.667 ( 4.396 8.010 1.471) 9.255 1.821 ( 10.117 0.340 -2.147) 10.348 1.926 ( 2.770 2.026 -0.265) 3.442 2.149 ( 1.995 13.041 0.611) 13.207 2.414 ( 6.621 0.854 1.146) 6.773 2.473 ( 5.654 8.496 -2.349) 10.472 3.006 ( 1.866 -7.375 1.473) 7.749 3.085 ( 7.199 -2.243 0.392) 7.550 3.730 ( 10.013 19.156 -1.514) 21.669 4.780 ( 21.002 0.771 -0.725) 21.028 5.147 ( -2.473 -2.814 0.869) 3.846 8.145 ( -18.267 -1.009 0.815) 18.313 9.389 ( 27.846 -27.065 0.304) 38.834 9.432 ( 21.593 -36.420 0.087) 42.340 10.217 ( 14.053 -2.213 -0.345) 14.231 11.469 ( -2.123 -8.627 -0.386) 8.893 11.782 ( -4.068 3.784 4.007) 6.850 11.868 ( -6.171 0.397 -3.749) 7.232 12.265 ( -6.463 -6.688 -0.348) 9.307 12.375 ( -13.304 -7.959 0.730) 15.520 14.124 ( 8.035 14.517 7.249) 18.107 14.480 ( 2.396 23.076 -7.877) 24.501 14.558 ( -8.465 1.480 -0.477) 8.607======================= Grid point 356 (68/84) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( 1.711 7.524 0.069) 7.716 1.924 ( 4.637 1.251 1.076) 4.922 1.974 ( 17.411 4.163 -0.465) 17.908 2.018 ( 5.997 2.089 -0.645) 6.383 2.178 ( 1.107 12.464 0.274) 12.516 2.489 ( 1.735 4.484 3.342) 5.855 2.558 ( 2.959 6.299 -3.556) 7.815 3.020 ( 0.232 -6.595 -0.562) 6.623 3.160 ( 0.085 -1.642 2.198) 2.745 3.924 ( 9.001 16.952 -3.540) 19.517 5.128 ( 13.913 0.609 -0.099) 13.927 5.159 ( 3.253 -3.612 1.137) 4.992 7.799 ( -15.968 2.300 -1.388) 16.193 9.858 ( 21.087 -40.503 0.546) 45.666 9.920 ( 25.907 -26.081 0.197) 36.762 10.436 ( 8.134 -15.490 -0.823) 17.515 11.427 ( -2.271 -19.422 0.029) 19.554 11.582 ( -9.772 8.687 0.439) 13.082 11.769 ( -9.540 -11.984 -0.483) 15.325 12.119 ( -12.209 1.225 0.557) 12.282 12.229 ( 1.689 -0.522 -0.413) 1.815 14.253 ( 4.884 15.960 7.006) 18.102 14.415 ( -4.290 8.712 -3.470) 10.312 14.493 ( -1.866 19.533 -3.099) 19.865======================= Grid point 357 (69/84) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( 0.485 7.763 -0.024) 7.778 1.950 ( 0.470 0.464 0.053) 0.662 2.096 ( 2.064 2.602 -0.530) 3.363 2.188 ( 0.467 11.044 -0.321) 11.059 2.316 ( 13.861 4.856 2.208) 14.852 2.483 ( -3.307 4.834 4.062) 7.127 2.582 ( -0.111 7.542 -3.838) 8.464 3.023 ( 0.175 -5.596 -1.442) 5.781 3.123 ( -2.335 -1.630 1.985) 3.471 4.050 ( 3.444 15.616 -4.584) 16.636 5.214 ( 2.038 -4.368 2.031) 5.231 5.321 ( 5.081 0.707 -0.175) 5.133 7.573 ( -6.323 3.818 -3.032) 7.984 10.196 ( 11.548 -33.005 0.447) 34.970 10.334 ( 13.878 -20.067 0.254) 24.400 10.520 ( 0.678 -35.683 -0.392) 35.692 11.354 ( -4.814 -38.006 0.076) 38.310 11.443 ( -3.984 2.119 -0.980) 4.618 11.602 ( -4.741 -4.060 0.563) 6.268 11.939 ( -5.295 15.142 0.224) 16.043 12.263 ( 1.070 -0.751 0.007) 1.307 14.315 ( 2.156 16.624 5.459) 17.630 14.362 ( -2.098 8.480 0.231) 8.739 14.459 ( -0.930 22.624 -4.606) 23.107======================= Grid point 366 (70/84) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( 12.548 12.548 0.455) 17.751 1.273 ( 11.650 11.650 4.739) 17.143 1.781 ( 7.493 7.493 -3.941) 11.305 1.870 ( 3.475 3.475 -0.503) 4.939 1.995 ( 8.082 8.082 1.300) 11.503 2.271 ( 10.463 10.463 -0.598) 14.808 2.289 ( 13.564 13.564 -1.714) 19.259 2.650 ( 7.393 7.393 1.176) 10.522 2.973 ( -4.214 -4.214 -0.998) 6.043 3.864 ( 13.969 13.969 0.391) 19.759 3.954 ( 11.662 11.662 -0.862) 16.514 5.346 ( -7.775 -7.775 1.114) 11.052 8.204 ( -8.533 -8.533 0.714) 12.088 8.282 ( -0.691 -0.691 0.959) 1.369 8.933 ( -6.520 -6.520 -0.204) 9.222 9.766 ( 11.495 11.495 1.773) 16.353 11.409 ( 20.671 20.671 -4.192) 29.532 11.590 ( -11.830 -11.830 -0.780) 16.749 12.399 ( -9.045 -9.045 0.132) 12.792 12.505 ( -9.191 -9.191 6.309) 14.448 12.547 ( -13.459 -13.459 0.373) 19.038 14.015 ( 12.109 12.109 12.673) 21.304 14.466 ( 16.803 16.803 -15.908) 28.597 14.881 ( -4.110 -4.110 -2.346) 6.268======================= Grid point 367 (71/84) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( 18.504 12.282 -0.091) 22.210 1.557 ( 16.001 6.738 3.562) 17.723 1.860 ( 2.357 12.150 -3.146) 12.771 1.918 ( 1.973 1.705 -0.300) 2.625 2.208 ( 11.400 0.148 0.797) 11.429 2.416 ( 5.500 17.219 1.356) 18.127 2.538 ( 9.887 11.232 -1.997) 15.096 2.813 ( 8.095 -1.608 3.666) 9.031 2.937 ( 1.538 -1.214 -4.874) 5.253 3.996 ( 6.616 23.432 0.055) 24.348 4.372 ( 23.749 3.055 -0.388) 23.948 5.185 ( -8.014 -5.187 0.975) 9.596 8.129 ( -0.728 -19.576 1.404) 19.639 8.415 ( 13.579 -19.806 0.593) 24.021 8.779 ( -7.880 -10.762 -0.558) 13.350 9.944 ( 7.093 -2.019 1.006) 7.443 11.352 ( -11.806 -15.657 -0.734) 19.623 11.724 ( 10.825 9.094 -2.409) 14.341 12.195 ( -17.844 -6.914 1.309) 19.181 12.227 ( -8.552 -10.247 0.023) 13.347 12.406 ( -5.174 -5.620 2.764) 8.124 14.241 ( 11.373 15.324 6.775) 20.251 14.657 ( 0.314 3.556 -0.647) 3.628 14.873 ( 4.992 16.915 -9.100) 19.845======================= Grid point 368 (72/84) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.681 ( 19.639 10.712 -0.020) 22.370 1.832 ( 10.183 7.853 3.340) 13.286 1.914 ( 4.028 9.136 -3.198) 10.484 1.960 ( 3.453 2.347 -0.662) 4.228 2.376 ( 5.248 3.422 0.932) 6.334 2.517 ( 5.525 15.154 1.747) 16.224 2.662 ( 4.017 8.614 -1.792) 9.672 2.908 ( 2.419 -1.154 -0.029) 2.681 3.048 ( 7.135 -1.113 -1.244) 7.327 4.150 ( 8.780 23.159 -0.609) 24.775 4.812 ( 20.842 2.709 -0.281) 21.020 5.067 ( -3.579 -5.366 0.890) 6.511 8.065 ( -8.319 -9.530 1.092) 12.697 8.734 ( 6.639 -31.428 -0.262) 32.123 8.778 ( 22.362 -32.404 -0.042) 39.371 10.043 ( 2.806 -13.235 -0.343) 13.533 11.129 ( -11.480 -22.589 -0.469) 25.343 11.791 ( -5.371 -1.660 -0.230) 5.627 11.842 ( -17.352 -11.028 -0.170) 20.561 12.119 ( -1.314 -8.444 -0.267) 8.549 12.325 ( -3.203 5.519 1.891) 6.656 14.447 ( 9.317 17.245 5.304) 20.306 14.603 ( -3.126 3.770 -0.517) 4.925 14.966 ( 2.854 23.876 -5.812) 24.738======================= Grid point 369 (73/84) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.889 ( 2.438 11.878 0.124) 12.127 1.951 ( 1.322 1.578 0.107) 2.062 2.094 ( 9.473 6.385 -0.474) 11.434 2.106 ( 15.704 8.937 -0.400) 18.073 2.431 ( 1.408 9.169 0.671) 9.301 2.618 ( 4.049 11.934 2.050) 12.768 2.731 ( 3.361 8.721 -1.946) 9.546 2.933 ( 0.352 -0.607 -1.741) 1.878 3.127 ( 0.481 -0.794 0.860) 1.266 4.314 ( 7.436 21.931 -1.500) 23.206 5.051 ( 1.496 -7.097 1.241) 7.358 5.157 ( 14.178 2.290 -0.165) 14.363 7.842 ( -12.186 1.185 -0.811) 12.270 8.998 ( 18.867 -45.552 0.226) 49.305 9.278 ( 27.957 -37.091 0.047) 46.447 10.024 ( -5.747 -24.268 -0.872) 24.955 10.876 ( -15.526 -31.427 -0.203) 35.053 11.513 ( -13.970 -14.225 0.269) 19.939 11.633 ( -9.445 -6.599 -0.170) 11.523 12.132 ( 1.121 -8.898 -0.277) 8.972 12.278 ( -1.709 12.397 1.184) 12.570 14.534 ( -0.647 9.164 1.087) 9.251 14.624 ( 5.345 17.658 2.593) 18.630 14.984 ( -0.462 25.293 -3.646) 25.558======================= Grid point 370 (74/84) =======================q-point: ( 0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.915 ( 0.591 12.176 -0.068) 12.190 1.965 ( 0.311 1.090 -0.055) 1.135 2.190 ( 2.352 7.204 -0.959) 7.639 2.377 ( 6.289 7.567 -0.945) 9.885 2.475 ( 5.058 8.939 2.432) 10.555 2.654 ( -0.542 14.391 1.710) 14.502 2.781 ( 1.382 11.619 -1.586) 11.808 2.933 ( -0.013 -2.694 -2.635) 3.768 3.092 ( -2.507 -0.632 1.258) 2.875 4.418 ( 2.873 21.023 -2.008) 21.313 5.090 ( 1.548 -8.352 1.652) 8.653 5.347 ( 5.022 2.047 -0.054) 5.423 7.662 ( -5.168 4.498 -2.089) 7.163 9.407 ( 21.841 -46.139 0.125) 51.048 9.801 ( -16.436 -35.823 -0.394) 39.415 9.813 ( 23.663 -32.259 0.087) 40.007 10.517 ( -19.218 -42.672 -0.017) 46.800 11.327 ( -4.813 -13.593 -0.295) 14.423 11.499 ( -3.607 -8.192 0.284) 8.956 12.146 ( 0.274 -10.647 -0.137) 10.652 12.257 ( -0.535 15.511 0.740) 15.538 14.524 ( -0.181 10.651 -0.652) 10.673 14.700 ( 2.035 19.275 4.292) 19.851 14.969 ( -0.613 26.208 -3.133) 26.402======================= Grid point 380 (75/84) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.588 ( 16.833 16.833 -0.124) 23.805 1.759 ( 13.262 13.262 3.319) 19.047 1.946 ( 1.378 1.378 -0.348) 1.980 2.066 ( 7.131 7.131 -3.109) 10.553 2.245 ( 5.242 5.242 1.032) 7.484 2.684 ( 4.595 4.595 1.044) 6.581 2.751 ( 13.606 13.606 -0.685) 19.254 2.796 ( 2.405 2.405 6.012) 6.908 2.976 ( 4.243 4.243 -8.671) 10.545 4.444 ( 15.282 15.282 0.293) 21.613 4.478 ( 14.549 14.549 -0.244) 20.577 5.065 ( -6.826 -6.826 0.958) 9.700 7.813 ( -10.865 -10.865 1.030) 15.400 8.167 ( -4.999 -4.999 0.393) 7.081 8.569 ( -12.268 -12.268 -0.598) 17.360 9.874 ( -4.111 -4.111 0.623) 5.847 11.019 ( -17.588 -17.588 -0.582) 24.880 11.846 ( 2.156 2.156 -2.081) 3.692 11.889 ( -20.375 -20.375 0.355) 28.817 12.026 ( -9.942 -9.942 0.288) 14.063 12.423 ( 3.090 3.090 2.844) 5.214 14.529 ( 13.573 13.573 4.870) 19.803 14.671 ( 0.754 0.754 -0.212) 1.087 15.186 ( 12.649 12.649 -6.405) 19.001======================= Grid point 381 (76/84) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.930 ( 16.472 13.738 0.304) 21.452 1.968 ( 2.832 3.461 -0.594) 4.512 2.031 ( 12.264 10.623 3.252) 16.548 2.147 ( 3.748 11.785 -3.208) 12.776 2.395 ( 8.124 0.559 0.743) 8.178 2.736 ( 2.609 1.351 -0.900) 3.073 2.824 ( 2.731 11.200 4.040) 12.215 3.006 ( 6.677 10.303 -1.388) 12.356 3.075 ( 7.282 4.742 -3.925) 9.535 4.601 ( 7.812 22.703 -0.132) 24.009 4.891 ( 20.092 5.404 0.028) 20.806 4.943 ( -5.068 -7.198 0.899) 8.849 7.734 ( 2.168 -20.828 0.774) 20.955 8.229 ( 11.009 -21.626 0.277) 24.269 8.306 ( -13.181 -15.848 -0.763) 20.627 9.786 ( -5.962 -11.835 -0.099) 13.252 10.675 ( -18.184 -23.399 -0.303) 29.635 11.473 ( -21.278 -23.476 0.257) 31.685 11.730 ( -12.770 -5.399 -0.722) 13.883 11.918 ( -1.893 -12.904 -0.423) 13.049 12.474 ( 1.993 7.435 2.129) 7.987 14.672 ( 2.155 5.955 1.325) 6.470 14.791 ( 10.312 14.816 1.584) 18.121 15.354 ( 5.136 15.672 -3.808) 16.926======================= Grid point 382 (77/84) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.983 ( 0.684 1.639 -0.000) 1.776 2.133 ( 2.705 12.661 0.242) 12.949 2.268 ( 9.607 11.404 0.154) 14.912 2.313 ( 13.969 11.891 -1.223) 18.385 2.525 ( 5.377 2.906 0.826) 6.168 2.808 ( 4.624 1.470 -1.588) 5.105 2.878 ( 2.644 10.027 2.237) 10.608 3.050 ( 0.042 9.668 -2.502) 9.987 3.196 ( 2.878 10.184 0.069) 10.583 4.743 ( 6.254 21.431 -0.296) 22.327 4.887 ( -0.632 -9.472 0.876) 9.534 5.223 ( 13.572 4.429 0.050) 14.277 7.788 ( -1.863 -8.841 -0.125) 9.036 8.181 ( 6.467 -35.658 -0.299) 36.241 8.589 ( 24.880 -31.227 0.097) 39.927 9.588 ( -15.525 -18.500 -0.451) 24.155 10.287 ( -22.621 -28.661 -0.005) 36.513 11.116 ( -14.160 -25.713 0.151) 29.355 11.464 ( -12.998 -10.666 -0.286) 16.816 11.884 ( -1.673 -16.663 -0.358) 16.750 12.501 ( 0.839 9.591 1.526) 9.748 14.713 ( 2.076 9.534 -0.276) 9.761 14.959 ( 6.601 15.664 2.294) 17.152 15.408 ( 1.052 17.893 -2.447) 18.090======================= Grid point 383 (78/84) =======================q-point: ( 0.46 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 0.237 1.610 -0.020) 1.628 2.162 ( 0.693 12.703 -0.061) 12.722 2.376 ( 2.559 11.847 -0.668) 12.139 2.516 ( 4.226 6.218 -1.139) 7.604 2.633 ( 5.643 8.969 1.322) 10.679 2.892 ( 3.115 1.109 -2.115) 3.925 2.916 ( 0.985 8.047 1.320) 8.213 3.035 ( -1.106 11.003 -1.011) 11.105 3.193 ( -1.730 14.063 0.396) 14.174 4.828 ( 2.261 18.832 0.204) 18.969 4.898 ( 0.911 -9.548 0.420) 9.600 5.404 ( 4.776 3.787 0.068) 6.095 7.694 ( -3.915 -3.136 -0.804) 5.080 8.502 ( 19.838 -44.370 -0.398) 48.604 9.152 ( 31.065 -32.961 0.238) 45.293 9.203 ( -20.163 -23.960 -0.314) 31.316 9.776 ( -29.625 -33.087 0.217) 44.412 10.943 ( -4.007 -25.522 0.067) 25.835 11.278 ( -5.200 -14.256 -0.125) 15.175 11.860 ( -0.686 -18.677 -0.310) 18.692 12.510 ( 0.207 10.427 1.171) 10.494 14.744 ( 0.929 11.552 -0.865) 11.621 15.044 ( 2.190 15.654 2.599) 16.019 15.414 ( -0.032 19.129 -1.946) 19.228======================= Grid point 394 (79/84) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.994 ( 1.231 1.231 0.045) 1.742 2.235 ( 15.233 15.233 -0.526) 21.550 2.264 ( 10.617 10.617 3.922) 15.518 2.350 ( 9.026 9.026 -4.042) 13.389 2.443 ( 5.903 5.903 1.088) 8.418 2.769 ( 2.803 2.803 -1.400) 4.204 2.950 ( 4.170 4.170 3.565) 6.890 3.156 ( 4.452 4.452 -4.161) 7.547 3.280 ( 13.113 13.113 -0.283) 18.547 4.797 ( -7.225 -7.225 0.955) 10.262 5.005 ( 13.018 13.018 0.254) 18.411 5.019 ( 12.612 12.612 -0.173) 17.837 7.434 ( -7.552 -7.552 -0.005) 10.680 7.987 ( -3.960 -3.960 0.365) 5.613 8.000 ( -14.837 -14.837 -0.481) 20.988 9.593 ( -9.220 -9.220 0.298) 13.043 10.229 ( -22.667 -22.667 -0.057) 32.056 10.978 ( -26.055 -26.055 -0.021) 36.847 11.600 ( -13.581 -13.581 -1.167) 19.242 11.617 ( -11.597 -11.597 0.216) 16.402 12.587 ( 4.222 4.222 1.920) 6.272 14.788 ( 5.971 5.971 -0.047) 8.444 15.047 ( 11.061 11.061 1.556) 15.720 15.578 ( 7.832 7.832 -2.384) 11.330======================= Grid point 395 (80/84) =======================q-point: ( 0.38 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.014 ( 0.800 1.509 0.128) 1.712 2.361 ( 2.307 10.326 0.190) 10.582 2.484 ( 8.545 6.265 0.733) 10.621 2.542 ( 8.437 12.436 -1.552) 15.108 2.630 ( 12.696 11.173 0.736) 16.928 2.849 ( 5.059 3.010 -1.257) 6.019 3.017 ( 2.574 6.144 1.743) 6.885 3.212 ( 1.470 6.656 -1.976) 7.097 3.478 ( 6.496 15.601 -0.298) 16.902 4.684 ( -3.960 -10.775 0.854) 11.512 5.133 ( 5.383 17.849 -0.025) 18.643 5.322 ( 12.546 5.480 0.133) 13.691 7.469 ( 10.513 -17.931 -0.576) 20.794 7.691 ( -13.811 -18.669 -0.042) 23.222 8.146 ( 17.845 -12.895 0.287) 22.019 9.344 ( -18.346 -7.261 0.464) 19.737 9.774 ( -24.920 -24.032 0.164) 34.621 10.541 ( -16.650 -32.494 0.065) 36.511 11.231 ( -18.328 -12.990 -0.568) 22.472 11.496 ( -5.013 -22.549 -0.353) 23.102 12.644 ( 1.832 5.324 1.663) 5.871 14.893 ( 4.568 8.668 -0.774) 9.828 15.217 ( 6.415 10.773 1.370) 12.613 15.678 ( 2.931 10.133 -1.521) 10.658======================= Grid point 396 (81/84) =======================q-point: ( 0.46 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( 0.281 1.668 0.162) 1.699 2.390 ( 0.780 10.386 -0.063) 10.416 2.586 ( 2.409 3.273 0.489) 4.093 2.644 ( 2.467 13.072 -1.099) 13.348 2.854 ( 7.959 13.472 -0.007) 15.647 2.935 ( 2.856 3.272 -0.691) 4.398 3.040 ( -0.243 7.048 1.072) 7.133 3.224 ( 0.073 8.124 -0.801) 8.163 3.536 ( 0.479 18.054 -0.392) 18.065 4.644 ( -0.567 -13.731 0.764) 13.763 5.208 ( 2.100 17.177 -0.057) 17.305 5.488 ( 4.365 4.695 0.146) 6.412 7.488 ( -5.352 -17.505 0.164) 18.306 7.775 ( 15.089 -28.358 -1.058) 32.140 8.630 ( 30.026 -18.993 0.381) 35.531 8.926 ( -18.987 -5.138 0.395) 19.673 9.236 ( -30.461 -22.354 0.287) 37.784 10.353 ( -3.873 -34.546 0.460) 34.765 10.965 ( -7.590 -17.325 -0.488) 18.921 11.427 ( -1.892 -25.524 -0.459) 25.598 12.665 ( 0.478 5.760 1.486) 5.968 14.956 ( 1.703 9.876 -1.199) 10.093 15.298 ( 2.068 10.474 1.373) 10.764 15.709 ( 0.642 11.429 -1.141) 11.504======================= Grid point 408 (82/84) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.039 ( 1.046 1.046 0.270) 1.504 2.516 ( 4.605 4.605 -0.088) 6.513 2.550 ( 3.723 3.723 -0.141) 5.268 2.779 ( 9.939 9.939 0.714) 14.074 2.899 ( 14.180 14.180 0.393) 20.058 2.922 ( 4.518 4.518 -0.543) 6.412 3.132 ( 5.223 5.223 1.131) 7.472 3.308 ( 3.351 3.351 -1.526) 4.979 3.734 ( 9.829 9.829 -0.840) 13.925 4.486 ( -8.844 -8.844 0.446) 12.516 5.419 ( 8.094 8.094 0.241) 11.449 5.425 ( 8.022 8.022 0.099) 11.346 7.278 ( -3.708 -3.708 -0.983) 5.336 7.364 ( -11.315 -11.315 0.025) 16.002 8.112 ( 8.907 8.907 0.408) 12.603 9.220 ( -9.229 -9.229 1.437) 13.131 9.342 ( -21.175 -21.175 0.310) 29.947 9.930 ( -26.622 -26.622 0.121) 37.649 10.948 ( -17.639 -17.639 -0.954) 24.964 11.085 ( -15.905 -15.905 -0.222) 22.494 12.716 ( 2.355 2.355 1.691) 3.735 15.037 ( 5.949 5.949 -1.241) 8.504 15.379 ( 6.005 6.005 0.803) 8.531 15.817 ( 4.597 4.597 -0.916) 6.565======================= Grid point 409 (83/84) =======================q-point: ( 0.46 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.053 ( 0.370 1.208 0.341) 1.308 2.557 ( 0.875 6.630 -0.116) 6.688 2.622 ( 2.175 1.491 -0.173) 2.642 2.896 ( 2.535 11.145 0.834) 11.460 3.005 ( 2.919 3.498 0.776) 4.621 3.130 ( 8.259 13.169 0.646) 15.558 3.197 ( 0.789 9.265 0.709) 9.326 3.348 ( 0.955 4.785 -1.484) 5.100 3.841 ( 1.670 12.719 -1.252) 12.889 4.370 ( -2.732 -14.041 -0.081) 14.305 5.486 ( 1.804 11.125 0.220) 11.273 5.575 ( 4.001 3.981 0.208) 5.648 7.112 ( -6.100 -18.233 0.451) 19.231 7.444 ( 8.551 -5.976 -1.743) 10.577 8.437 ( 22.234 -1.711 0.292) 22.302 8.917 ( -23.051 -10.321 0.531) 25.262 8.921 ( -15.472 2.404 1.482) 15.728 9.643 ( -4.641 -36.829 0.935) 37.132 10.638 ( -9.916 -15.261 -0.752) 18.215 10.899 ( -4.575 -27.350 -0.573) 27.736 12.744 ( 0.625 2.576 1.675) 3.135 15.117 ( 2.108 6.517 -1.545) 7.021 15.454 ( 1.895 5.722 0.578) 6.056 15.871 ( 1.243 5.554 -0.633) 5.726======================= Grid point 422 (84/84) =======================q-point: ( 0.46 0.46 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( 0.434 0.434 0.434) 0.752 2.642 ( 1.743 1.743 -0.144) 2.469 2.647 ( 1.287 1.287 -0.113) 1.823 3.044 ( 3.463 3.463 1.801) 5.218 3.058 ( 1.994 1.994 1.576) 3.231 3.273 ( 3.070 3.070 2.666) 5.095 3.411 ( 2.462 2.462 -2.126) 4.079 3.417 ( 8.416 8.416 -0.121) 11.903 4.009 ( 3.834 3.834 -1.926) 5.754 4.136 ( -7.854 -7.854 -1.257) 11.178 5.632 ( 2.802 2.802 0.286) 3.973 5.633 ( 2.668 2.668 0.279) 3.784 6.854 ( -7.237 -7.237 0.543) 10.249 7.480 ( 5.631 5.631 -2.532) 8.356 8.472 ( 2.321 2.321 -0.353) 3.301 8.827 ( -0.114 -0.114 1.255) 1.265 8.944 ( -4.090 -4.090 2.245) 6.205 9.060 ( -15.033 -15.033 1.615) 21.321 10.409 ( -8.073 -8.073 -0.871) 11.450 10.466 ( -12.740 -12.740 -0.714) 18.032 12.774 ( 0.690 0.690 1.754) 2.007 15.203 ( 2.265 2.265 -1.763) 3.656 15.526 ( 1.786 1.786 0.196) 2.534 15.938 ( 1.592 1.592 -0.396) 2.285=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20280 10.0 674.340 674.340 189.821 -0.000 -0.000 0.000 3/20280 20.0 248.644 248.644 34.670 -0.000 0.000 0.000 3/20280 30.0 163.969 163.969 17.083 -0.000 0.000 0.000 3/20280 40.0 119.310 119.310 11.651 -0.000 0.000 0.000 3/20280 50.0 91.843 91.843 8.860 -0.000 0.000 0.000 3/20280 60.0 73.512 73.512 7.088 -0.000 0.000 0.000 3/20280 70.0 60.468 60.468 5.847 -0.000 0.000 0.000 3/20280 80.0 50.792 50.792 4.933 -0.000 0.000 0.000 3/20280 90.0 43.419 43.419 4.237 -0.000 0.000 0.000 3/20280 100.0 37.690 37.690 3.695 -0.000 0.000 0.000 3/20280 110.0 33.163 33.163 3.266 -0.000 0.000 0.000 3/20280 120.0 29.530 29.530 2.921 -0.000 0.000 0.000 3/20280 130.0 26.571 26.571 2.638 -0.000 0.000 0.000 3/20280 140.0 24.129 24.129 2.404 -0.000 0.000 0.000 3/20280 150.0 22.086 22.086 2.207 -0.000 0.000 0.000 3/20280 160.0 20.357 20.357 2.040 -0.000 0.000 0.000 3/20280 170.0 18.878 18.878 1.896 -0.000 0.000 0.000 3/20280 180.0 17.600 17.600 1.772 -0.000 0.000 0.000 3/20280 190.0 16.485 16.485 1.663 -0.000 0.000 0.000 3/20280 200.0 15.506 15.506 1.567 -0.000 0.000 0.000 3/20280 210.0 14.638 14.638 1.482 -0.000 0.000 0.000 3/20280 220.0 13.864 13.864 1.405 -0.000 0.000 0.000 3/20280 230.0 13.170 13.170 1.337 -0.000 0.000 0.000 3/20280 240.0 12.544 12.544 1.275 -0.000 0.000 0.000 3/20280 250.0 11.976 11.976 1.218 -0.000 0.000 0.000 3/20280 260.0 11.459 11.459 1.167 -0.000 0.000 0.000 3/20280 270.0 10.986 10.986 1.119 -0.000 0.000 0.000 3/20280 280.0 10.551 10.551 1.076 -0.000 0.000 0.000 3/20280 290.0 10.151 10.151 1.036 -0.000 0.000 0.000 3/20280 300.0 9.780 9.780 0.999 -0.000 0.000 0.000 3/20280 310.0 9.436 9.436 0.964 -0.000 0.000 0.000 3/20280 320.0 9.117 9.117 0.932 -0.000 0.000 0.000 3/20280 330.0 8.818 8.818 0.902 -0.000 0.000 0.000 3/20280 340.0 8.540 8.540 0.874 -0.000 0.000 0.000 3/20280 350.0 8.278 8.278 0.848 -0.000 0.000 0.000 3/20280 360.0 8.033 8.033 0.823 -0.000 0.000 0.000 3/20280 370.0 7.802 7.802 0.799 -0.000 0.000 0.000 3/20280 380.0 7.584 7.584 0.777 -0.000 0.000 0.000 3/20280 390.0 7.378 7.378 0.757 -0.000 0.000 0.000 3/20280 400.0 7.184 7.184 0.737 -0.000 0.000 0.000 3/20280 410.0 6.999 6.999 0.718 -0.000 0.000 0.000 3/20280 420.0 6.824 6.824 0.700 -0.000 0.000 0.000 3/20280 430.0 6.658 6.658 0.684 -0.000 0.000 0.000 3/20280 440.0 6.500 6.500 0.667 -0.000 0.000 0.000 3/20280 450.0 6.349 6.349 0.652 -0.000 0.000 0.000 3/20280 460.0 6.205 6.205 0.637 -0.000 0.000 0.000 3/20280 470.0 6.068 6.068 0.623 -0.000 0.000 0.000 3/20280 480.0 5.937 5.937 0.610 -0.000 0.000 0.000 3/20280 490.0 5.811 5.811 0.597 -0.000 0.000 0.000 3/20280 500.0 5.691 5.691 0.585 -0.000 0.000 0.000 3/20280 510.0 5.575 5.575 0.573 -0.000 0.000 0.000 3/20280 520.0 5.465 5.465 0.562 -0.000 0.000 0.000 3/20280 530.0 5.358 5.358 0.551 -0.000 0.000 0.000 3/20280 540.0 5.256 5.256 0.541 -0.000 0.000 0.000 3/20280 550.0 5.158 5.158 0.531 -0.000 0.000 0.000 3/20280 560.0 5.063 5.063 0.521 -0.000 0.000 0.000 3/20280 570.0 4.972 4.972 0.512 -0.000 0.000 0.000 3/20280 580.0 4.884 4.884 0.503 -0.000 0.000 0.000 3/20280 590.0 4.799 4.799 0.494 -0.000 0.000 0.000 3/20280 600.0 4.717 4.717 0.486 -0.000 0.000 0.000 3/20280 610.0 4.638 4.638 0.477 -0.000 0.000 0.000 3/20280 620.0 4.561 4.561 0.470 -0.000 0.000 0.000 3/20280 630.0 4.487 4.487 0.462 -0.000 0.000 0.000 3/20280 640.0 4.416 4.416 0.455 -0.000 0.000 0.000 3/20280 650.0 4.346 4.346 0.448 -0.000 0.000 0.000 3/20280 660.0 4.279 4.279 0.441 -0.000 0.000 0.000 3/20280 670.0 4.214 4.214 0.434 -0.000 0.000 0.000 3/20280 680.0 4.151 4.151 0.428 -0.000 0.000 0.000 3/20280 690.0 4.090 4.090 0.421 -0.000 0.000 0.000 3/20280 700.0 4.030 4.030 0.415 -0.000 0.000 0.000 3/20280 710.0 3.972 3.972 0.409 -0.000 0.000 0.000 3/20280 720.0 3.916 3.916 0.403 -0.000 0.000 0.000 3/20280 730.0 3.862 3.862 0.398 -0.000 0.000 0.000 3/20280 740.0 3.809 3.809 0.392 -0.000 0.000 0.000 3/20280 750.0 3.757 3.757 0.387 -0.000 0.000 0.000 3/20280 760.0 3.707 3.707 0.382 -0.000 0.000 0.000 3/20280 770.0 3.658 3.658 0.377 -0.000 0.000 0.000 3/20280 780.0 3.611 3.611 0.372 -0.000 0.000 0.000 3/20280 790.0 3.564 3.564 0.367 -0.000 0.000 0.000 3/20280 800.0 3.519 3.519 0.363 -0.000 0.000 0.000 3/20280 810.0 3.475 3.475 0.358 -0.000 0.000 0.000 3/20280 820.0 3.432 3.432 0.354 -0.000 0.000 0.000 3/20280 830.0 3.390 3.390 0.349 -0.000 0.000 0.000 3/20280 840.0 3.349 3.349 0.345 -0.000 0.000 0.000 3/20280 850.0 3.310 3.310 0.341 -0.000 0.000 0.000 3/20280 860.0 3.271 3.271 0.337 -0.000 0.000 0.000 3/20280 870.0 3.233 3.233 0.333 -0.000 0.000 0.000 3/20280 880.0 3.195 3.195 0.329 -0.000 0.000 0.000 3/20280 890.0 3.159 3.159 0.326 -0.000 0.000 0.000 3/20280 900.0 3.124 3.124 0.322 -0.000 0.000 0.000 3/20280 910.0 3.089 3.089 0.318 -0.000 0.000 0.000 3/20280 920.0 3.055 3.055 0.315 -0.000 0.000 0.000 3/20280 930.0 3.022 3.022 0.312 -0.000 0.000 0.000 3/20280 940.0 2.989 2.989 0.308 -0.000 0.000 0.000 3/20280 950.0 2.958 2.958 0.305 -0.000 0.000 0.000 3/20280 960.0 2.927 2.927 0.302 -0.000 0.000 0.000 3/20280 970.0 2.896 2.896 0.299 -0.000 0.000 0.000 3/20280 980.0 2.866 2.866 0.296 -0.000 0.000 0.000 3/20280 990.0 2.837 2.837 0.293 -0.000 0.000 0.000 3/20280 1000.0 2.808 2.808 0.290 -0.000 0.000 0.000 3/20280Thermal conductivity related properties were written into "kappa-m13135.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:48:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|