# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b1222f8f-f607-4024-93f6-d5e02632c425/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 LaBi2IO4 / P4/mmm (123) / materials id 546672](https://mdr.nims.go.jp/datasets/81f255d6-e292-4867-8647-ceca108d8247) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:45:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.988433450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.988433450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.577939510000000Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84488024146697 15.999 2 O 0.50000000000000 0.00000000000000 0.15511975853303 15.999 3 O 0.00000000000000 0.50000000000000 0.15511975853303 15.999 4 O 0.00000000000000 0.50000000000000 0.84488024146697 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.26610240928922 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73389759071078 208.980 *7 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.988433450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.988433450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.577939510000000Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84488024146697 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.15511975853303 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.15511975853303 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.84488024146697 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.26610240928922 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.73389759071078 208.980 > 6 *7 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.965300350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.965300350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.155879020000000Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.42244012073348 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42244012073348 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42244012073348 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42244012073348 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42244012073348 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42244012073348 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42244012073348 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42244012073348 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42244012073348 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92244012073348 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92244012073348 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92244012073348 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92244012073348 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92244012073348 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92244012073348 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92244012073348 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92244012073348 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92244012073348 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07755987926652 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.07755987926652 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.07755987926652 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.07755987926652 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.07755987926652 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.07755987926652 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.07755987926652 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.07755987926652 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.07755987926652 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.57755987926652 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.57755987926652 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.57755987926652 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.57755987926652 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.57755987926652 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.57755987926652 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.57755987926652 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.57755987926652 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.57755987926652 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07755987926652 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07755987926652 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07755987926652 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07755987926652 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07755987926652 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07755987926652 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07755987926652 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07755987926652 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07755987926652 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57755987926652 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57755987926652 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57755987926652 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57755987926652 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57755987926652 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57755987926652 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57755987926652 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57755987926652 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57755987926652 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.42244012073348 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.42244012073348 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.42244012073348 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.42244012073348 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.42244012073348 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.42244012073348 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.42244012073348 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.42244012073348 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42244012073348 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.92244012073348 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.92244012073348 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.92244012073348 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.92244012073348 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.92244012073348 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.92244012073348 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.92244012073348 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.92244012073348 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.92244012073348 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.13305120464461 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.13305120464461 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.13305120464461 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.13305120464461 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.13305120464461 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.13305120464461 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.13305120464461 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.13305120464461 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.13305120464461 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.63305120464461 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.63305120464461 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.63305120464461 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.63305120464461 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.63305120464461 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.63305120464461 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.63305120464461 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.63305120464461 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.63305120464461 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.36694879535539 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36694879535539 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36694879535539 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36694879535539 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36694879535539 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36694879535539 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36694879535539 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36694879535539 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36694879535539 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86694879535539 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86694879535539 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86694879535539 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86694879535539 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86694879535539 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86694879535539 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86694879535539 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86694879535539 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86694879535539 208.980 > 6 *109 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 7 110 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 7 111 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 7 112 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 7 113 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 7 114 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 7 115 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 7 116 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 7 117 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 7 118 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 7 119 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 7 120 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 7 121 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 7 122 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 7 123 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 7 124 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 7 125 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 7 126 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 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 ---------------------------- 8.1588669 0.0000000 0.0000000 0.0000000 8.1588669 0.0000000 0.0000000 0.0000000 5.9408742-------------------------- Born effective charges -------------------------- 1 O -2.2925245 0.0000000 0.0000000 0.0000000 -4.1678571 0.0000000 0.0000000 0.0000000 -2.5139939 2 O -2.2925245 0.0000000 0.0000000 0.0000000 -4.1678571 0.0000000 0.0000000 0.0000000 -2.5139939 3 O -4.1678571 0.0000000 0.0000000 0.0000000 -2.2925245 0.0000000 0.0000000 0.0000000 -2.5139939 4 O -4.1678571 0.0000000 0.0000000 0.0000000 -2.2925245 0.0000000 0.0000000 0.0000000 -2.5139939 5 Bi 5.7037201 0.0000000 0.0000000 0.0000000 5.7037201 0.0000000 0.0000000 0.0000000 2.8439367 6 Bi 5.7037201 0.0000000 0.0000000 0.0000000 5.7037201 0.0000000 0.0000000 0.0000000 2.8439367 7 La 3.8121279 0.0000000 0.0000000 0.0000000 3.8121279 0.0000000 0.0000000 0.0000000 6.0300907 8 I -2.2988049 0.0000000 0.0000000 0.0000000 -2.2988049 0.0000000 0.0000000 0.0000000 -1.6619888----------------------------------------------------------------------------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): 0.009Solver_block: 80 / 80 - Time: 0.376Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.387--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:45:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:45:55]-------------------------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 3.988433450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.988433450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.577939510000000Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84488024146697 15.999 2 O 0.50000000000000 0.00000000000000 0.15511975853303 15.999 3 O 0.00000000000000 0.50000000000000 0.15511975853303 15.999 4 O 0.00000000000000 0.50000000000000 0.84488024146697 15.999 5 Bi 0.50000000000000 0.50000000000000 0.26610240928922 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73389759071078 208.980 7 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.965300350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.965300350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.155879020000000Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42244012073348 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42244012073348 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42244012073348 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42244012073348 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42244012073348 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42244012073348 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42244012073348 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42244012073348 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42244012073348 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92244012073348 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92244012073348 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92244012073348 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92244012073348 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92244012073348 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92244012073348 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92244012073348 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92244012073348 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92244012073348 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07755987926652 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07755987926652 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07755987926652 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07755987926652 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07755987926652 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07755987926652 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07755987926652 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07755987926652 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07755987926652 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57755987926652 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57755987926652 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57755987926652 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57755987926652 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57755987926652 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57755987926652 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57755987926652 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57755987926652 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57755987926652 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07755987926652 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07755987926652 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07755987926652 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07755987926652 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07755987926652 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07755987926652 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07755987926652 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07755987926652 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07755987926652 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57755987926652 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57755987926652 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57755987926652 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57755987926652 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57755987926652 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57755987926652 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57755987926652 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57755987926652 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57755987926652 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42244012073348 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42244012073348 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42244012073348 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42244012073348 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42244012073348 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42244012073348 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42244012073348 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42244012073348 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42244012073348 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92244012073348 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92244012073348 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92244012073348 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92244012073348 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92244012073348 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92244012073348 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92244012073348 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92244012073348 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92244012073348 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13305120464461 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13305120464461 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13305120464461 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13305120464461 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13305120464461 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13305120464461 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13305120464461 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13305120464461 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13305120464461 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63305120464461 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63305120464461 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63305120464461 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63305120464461 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63305120464461 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63305120464461 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63305120464461 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63305120464461 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63305120464461 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36694879535539 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36694879535539 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36694879535539 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36694879535539 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36694879535539 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36694879535539 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36694879535539 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36694879535539 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36694879535539 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86694879535539 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86694879535539 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86694879535539 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86694879535539 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86694879535539 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86694879535539 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86694879535539 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86694879535539 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86694879535539 208.980 > 91 109 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 109 110 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 109 111 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 109 112 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 109 113 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 109 114 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 109 115 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 109 116 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 109 117 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 109 118 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 109 119 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 109 120 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 109 121 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 109 122 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 109 123 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 109 124 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 109 125 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 109 126 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 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 ---------------------------- 8.1588669 0.0000000 0.0000000 0.0000000 8.1588669 0.0000000 0.0000000 0.0000000 5.9408742-------------------------- Born effective charges -------------------------- 1 O -2.2925245 0.0000000 0.0000000 0.0000000 -4.1678571 0.0000000 0.0000000 0.0000000 -2.5139939 2 O -2.2925245 0.0000000 0.0000000 0.0000000 -4.1678571 0.0000000 0.0000000 0.0000000 -2.5139939 3 O -4.1678571 0.0000000 0.0000000 0.0000000 -2.2925245 0.0000000 0.0000000 0.0000000 -2.5139939 4 O -4.1678571 0.0000000 0.0000000 0.0000000 -2.2925245 0.0000000 0.0000000 0.0000000 -2.5139939 5 Bi 5.7037201 0.0000000 0.0000000 0.0000000 5.7037201 0.0000000 0.0000000 0.0000000 2.8439367 6 Bi 5.7037201 0.0000000 0.0000000 0.0000000 5.7037201 0.0000000 0.0000000 0.0000000 2.8439367 7 La 3.8121279 0.0000000 0.0000000 0.0000000 3.8121279 0.0000000 0.0000000 0.0000000 6.0300907 8 I -2.2988049 0.0000000 0.0000000 0.0000000 -2.2988049 0.0000000 0.0000000 0.0000000 -1.6619888----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 109, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 127, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:46:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:46:04]-------------------------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 3.988433450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.988433450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.577939510000000Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84488024146697 15.999 2 O 0.50000000000000 0.00000000000000 0.15511975853303 15.999 3 O 0.00000000000000 0.50000000000000 0.15511975853303 15.999 4 O 0.00000000000000 0.50000000000000 0.84488024146697 15.999 5 Bi 0.50000000000000 0.50000000000000 0.26610240928922 208.980 6 Bi 0.50000000000000 0.50000000000000 0.73389759071078 208.980 7 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.965300350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.965300350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.155879020000000Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42244012073348 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42244012073348 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42244012073348 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42244012073348 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42244012073348 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42244012073348 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42244012073348 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42244012073348 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42244012073348 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92244012073348 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92244012073348 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92244012073348 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92244012073348 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92244012073348 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92244012073348 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92244012073348 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92244012073348 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92244012073348 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07755987926652 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07755987926652 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07755987926652 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07755987926652 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07755987926652 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07755987926652 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07755987926652 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07755987926652 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07755987926652 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57755987926652 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57755987926652 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57755987926652 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57755987926652 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57755987926652 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57755987926652 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57755987926652 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57755987926652 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57755987926652 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07755987926652 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07755987926652 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07755987926652 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07755987926652 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07755987926652 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07755987926652 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07755987926652 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07755987926652 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07755987926652 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57755987926652 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57755987926652 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57755987926652 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57755987926652 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57755987926652 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57755987926652 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57755987926652 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57755987926652 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57755987926652 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42244012073348 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42244012073348 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42244012073348 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42244012073348 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42244012073348 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42244012073348 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42244012073348 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42244012073348 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42244012073348 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92244012073348 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92244012073348 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92244012073348 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92244012073348 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92244012073348 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92244012073348 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92244012073348 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92244012073348 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92244012073348 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13305120464461 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13305120464461 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13305120464461 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13305120464461 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13305120464461 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13305120464461 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13305120464461 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13305120464461 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13305120464461 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63305120464461 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63305120464461 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63305120464461 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63305120464461 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63305120464461 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63305120464461 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63305120464461 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63305120464461 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63305120464461 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36694879535539 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36694879535539 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36694879535539 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36694879535539 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36694879535539 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36694879535539 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36694879535539 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36694879535539 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36694879535539 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86694879535539 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86694879535539 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86694879535539 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86694879535539 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86694879535539 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86694879535539 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86694879535539 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86694879535539 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86694879535539 208.980 > 91 109 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 109 110 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 109 111 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 109 112 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 109 113 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 109 114 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 109 115 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 109 116 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 109 117 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 109 118 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 109 119 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 109 120 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 109 121 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 109 122 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 109 123 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 109 124 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 109 125 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 109 126 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 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 ---------------------------- 8.1588669 0.0000000 0.0000000 0.0000000 8.1588669 0.0000000 0.0000000 0.0000000 5.9408742-------------------------- Born effective charges -------------------------- 1 O -2.2925245 0.0000000 0.0000000 0.0000000 -4.1678571 0.0000000 0.0000000 0.0000000 -2.5139939 2 O -2.2925245 0.0000000 0.0000000 0.0000000 -4.1678571 0.0000000 0.0000000 0.0000000 -2.5139939 3 O -4.1678571 0.0000000 0.0000000 0.0000000 -2.2925245 0.0000000 0.0000000 0.0000000 -2.5139939 4 O -4.1678571 0.0000000 0.0000000 0.0000000 -2.2925245 0.0000000 0.0000000 0.0000000 -2.5139939 5 Bi 5.7037201 0.0000000 0.0000000 0.0000000 5.7037201 0.0000000 0.0000000 0.0000000 2.8439367 6 Bi 5.7037201 0.0000000 0.0000000 0.0000000 5.7037201 0.0000000 0.0000000 0.0000000 2.8439367 7 La 3.8121279 0.0000000 0.0000000 0.0000000 3.8121279 0.0000000 0.0000000 0.0000000 6.0300907 8 I -2.2988049 0.0000000 0.0000000 0.0000000 -2.2988049 0.0000000 0.0000000 0.0000000 -1.6619888----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 5 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, 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 0.00e+00 0.00e+00 4.65e-08 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 1.616 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.469 ( 0.000 0.000 0.000) 0.000 12.312 ( 0.000 0.000 0.000) 0.000 12.312 ( 0.000 0.000 0.000) 0.000 12.485 ( 0.000 0.000 0.000) 0.000 12.485 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.252 ( 15.920 0.000 0.000) 15.920 0.532 ( 26.271 0.000 0.000) 26.271 0.828 ( 41.645 0.000 0.000) 41.645 1.622 ( 0.684 0.000 0.000) 0.684 1.700 ( 2.776 0.000 0.000) 2.776 1.771 ( 8.584 0.000 0.000) 8.584 2.071 ( 4.707 0.000 0.000) 4.707 2.155 ( 3.194 0.000 0.000) 3.194 3.184 ( -0.220 0.000 0.000) 0.220 3.191 ( -4.273 0.000 0.000) 4.273 3.579 ( 17.206 0.000 0.000) 17.206 5.707 ( -11.282 0.000 0.000) 11.282 8.064 ( 10.750 0.000 0.000) 10.750 8.180 ( 10.958 0.000 0.000) 10.958 8.226 ( 13.219 0.000 0.000) 13.219 8.961 ( -1.364 0.000 0.000) 1.364 11.053 ( -6.813 0.000 0.000) 6.813 11.268 ( 4.771 0.000 0.000) 4.771 11.420 ( -4.609 0.000 0.000) 4.609 12.285 ( -2.769 0.000 0.000) 2.769 12.445 ( -4.080 0.000 0.000) 4.080 12.613 ( 12.259 0.000 0.000) 12.259 14.312 ( -0.755 0.000 0.000) 0.755 14.814 ( -6.674 0.000 0.000) 6.674======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.611 ( 20.634 0.000 0.000) 20.634 0.992 ( 20.956 0.000 0.000) 20.956 1.576 ( 34.967 0.000 0.000) 34.967 1.645 ( 1.783 0.000 0.000) 1.783 1.768 ( 4.048 0.000 0.000) 4.048 1.905 ( 3.830 0.000 0.000) 3.830 2.186 ( 6.717 0.000 0.000) 6.717 2.302 ( 12.284 0.000 0.000) 12.284 3.153 ( 0.884 0.000 0.000) 0.884 3.177 ( -0.486 0.000 0.000) 0.486 3.974 ( 23.193 0.000 0.000) 23.193 5.468 ( -12.152 0.000 0.000) 12.152 8.362 ( 19.692 0.000 0.000) 19.692 8.401 ( 0.244 0.000 0.000) 0.244 8.483 ( 20.091 0.000 0.000) 20.091 9.035 ( 12.196 0.000 0.000) 12.196 10.910 ( -7.823 0.000 0.000) 7.823 11.311 ( -6.370 0.000 0.000) 6.370 11.359 ( 4.567 0.000 0.000) 4.567 12.204 ( -5.573 0.000 0.000) 5.573 12.327 ( -8.143 0.000 0.000) 8.143 12.905 ( 16.775 0.000 0.000) 16.775 14.287 ( -1.872 0.000 0.000) 1.872 14.643 ( -10.408 0.000 0.000) 10.408======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( 21.999 0.000 0.000) 21.999 1.322 ( 12.835 0.000 0.000) 12.835 1.701 ( 4.413 0.000 0.000) 4.413 1.846 ( 3.770 0.000 0.000) 3.770 1.940 ( 0.737 0.000 0.000) 0.737 2.112 ( 17.868 0.000 0.000) 17.868 2.327 ( 8.984 0.000 0.000) 8.984 2.571 ( 13.959 0.000 0.000) 13.959 3.165 ( -0.756 0.000 0.000) 0.756 3.261 ( 11.247 0.000 0.000) 11.247 4.443 ( 24.634 0.000 0.000) 24.634 5.270 ( -7.956 0.000 0.000) 7.956 8.254 ( -12.543 0.000 0.000) 12.543 8.802 ( 25.276 0.000 0.000) 25.276 8.935 ( 26.199 0.000 0.000) 26.199 9.384 ( 20.724 0.000 0.000) 20.724 10.765 ( -6.799 0.000 0.000) 6.799 11.181 ( -6.868 0.000 0.000) 6.868 11.440 ( 3.722 0.000 0.000) 3.722 12.070 ( -8.375 0.000 0.000) 8.375 12.131 ( -12.186 0.000 0.000) 12.186 13.218 ( 14.861 0.000 0.000) 14.861 14.237 ( -3.403 0.000 0.000) 3.403 14.434 ( -10.783 0.000 0.000) 10.783======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( 20.913 0.000 0.000) 20.913 1.485 ( 4.770 0.000 0.000) 4.770 1.817 ( 7.032 0.000 0.000) 7.032 1.909 ( 2.731 0.000 0.000) 2.731 1.956 ( 1.239 0.000 0.000) 1.239 2.260 ( 1.638 0.000 0.000) 1.638 2.530 ( 9.331 0.000 0.000) 9.331 2.798 ( 8.902 0.000 0.000) 8.902 3.149 ( -0.892 0.000 0.000) 0.892 3.576 ( 19.648 0.000 0.000) 19.648 4.895 ( 21.488 0.000 0.000) 21.488 5.163 ( -3.366 0.000 0.000) 3.366 7.990 ( -13.673 0.000 0.000) 13.673 9.309 ( 26.555 0.000 0.000) 26.555 9.473 ( 29.006 0.000 0.000) 29.006 9.761 ( 17.428 0.000 0.000) 17.428 10.659 ( -3.971 0.000 0.000) 3.971 11.055 ( -5.944 0.000 0.000) 5.944 11.498 ( 2.184 0.000 0.000) 2.184 11.858 ( -16.201 0.000 0.000) 16.201 11.883 ( -10.854 0.000 0.000) 10.854 13.461 ( 10.096 0.000 0.000) 10.096 14.153 ( -5.388 0.000 0.000) 5.388 14.246 ( -8.195 0.000 0.000) 8.195======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( 1.593 0.000 0.000) 1.593 1.797 ( 13.684 0.000 0.000) 13.684 1.941 ( 5.250 0.000 0.000) 5.250 1.950 ( 1.565 0.000 0.000) 1.565 2.005 ( 4.999 0.000 0.000) 4.999 2.260 ( -0.825 0.000 0.000) 0.825 2.663 ( 4.810 0.000 0.000) 4.810 2.907 ( 2.551 0.000 0.000) 2.551 3.132 ( -0.748 0.000 0.000) 0.748 3.939 ( 16.329 0.000 0.000) 16.329 5.127 ( -0.780 0.000 0.000) 0.780 5.248 ( 14.574 0.000 0.000) 14.574 7.758 ( -9.858 0.000 0.000) 9.858 9.794 ( 22.638 0.000 0.000) 22.638 10.034 ( 10.582 0.000 0.000) 10.582 10.036 ( 28.957 0.000 0.000) 28.957 10.612 ( -1.111 0.000 0.000) 1.111 10.962 ( -3.537 0.000 0.000) 3.537 11.507 ( -20.100 0.000 0.000) 20.100 11.524 ( 0.650 0.000 0.000) 0.650 11.661 ( -11.660 0.000 0.000) 11.660 13.608 ( 5.313 0.000 0.000) 5.313 14.036 ( -5.957 0.000 0.000) 5.957 14.129 ( -4.220 0.000 0.000) 4.220======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.558 ( 0.415 0.000 0.000) 0.415 1.923 ( 1.768 0.000 0.000) 1.768 1.970 ( 0.501 0.000 0.000) 0.501 2.010 ( 1.829 0.000 0.000) 1.829 2.152 ( 6.446 0.000 0.000) 6.446 2.245 ( -0.493 0.000 0.000) 0.493 2.724 ( 1.542 0.000 0.000) 1.542 2.917 ( -0.553 0.000 0.000) 0.553 3.122 ( -0.296 0.000 0.000) 0.296 4.163 ( 6.144 0.000 0.000) 6.144 5.121 ( -0.089 0.000 0.000) 0.089 5.441 ( 5.151 0.000 0.000) 5.151 7.626 ( -3.529 0.000 0.000) 3.529 10.129 ( 10.253 0.000 0.000) 10.253 10.167 ( 3.352 0.000 0.000) 3.352 10.573 ( 26.116 0.000 0.000) 26.116 10.605 ( 0.026 0.000 0.000) 0.026 10.919 ( -1.006 0.000 0.000) 1.006 11.087 ( -22.964 0.000 0.000) 22.964 11.472 ( -6.326 0.000 0.000) 6.326 11.529 ( -0.001 0.000 0.000) 0.001 13.673 ( 1.585 0.000 0.000) 1.585 13.951 ( -2.399 0.000 0.000) 2.399 14.074 ( -1.445 0.000 0.000) 1.445======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.370 ( 12.027 12.027 0.000) 17.009 0.558 ( 14.156 14.156 0.000) 20.019 1.208 ( 26.414 26.414 0.000) 37.355 1.665 ( 2.737 2.737 0.000) 3.871 1.759 ( 3.756 3.756 0.000) 5.312 1.847 ( 8.467 8.467 0.000) 11.974 2.143 ( 6.689 6.689 0.000) 9.460 2.167 ( 1.941 1.941 0.000) 2.745 3.088 ( -4.869 -4.869 0.000) 6.886 3.373 ( 9.302 9.302 0.000) 13.155 3.614 ( 8.298 8.298 0.000) 11.735 5.622 ( -8.230 -8.230 0.000) 11.639 7.970 ( 0.466 0.466 0.000) 0.659 7.997 ( -4.085 -4.085 0.000) 5.777 8.595 ( 21.830 21.830 0.000) 30.872 8.925 ( -2.991 -2.991 0.000) 4.229 11.083 ( -5.360 -5.360 0.000) 7.581 11.248 ( 4.177 4.177 0.000) 5.907 11.395 ( -2.438 -2.438 0.000) 3.448 12.203 ( -5.540 -5.540 0.000) 7.834 12.355 ( -6.667 -6.667 0.000) 9.428 12.774 ( 13.410 13.410 0.000) 18.964 14.418 ( 4.295 4.295 0.000) 6.074 14.763 ( -4.773 -4.773 0.000) 6.750======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.681 ( 19.170 7.784 0.000) 20.690 0.958 ( 22.751 0.325 0.000) 22.753 1.633 ( 10.145 8.476 0.000) 13.219 1.779 ( 15.499 6.528 0.000) 16.818 1.831 ( 3.880 4.173 0.000) 5.698 1.990 ( 3.766 10.043 0.000) 10.726 2.294 ( 12.273 -0.672 0.000) 12.291 2.299 ( 8.784 11.260 0.000) 14.281 3.023 ( -1.450 -4.086 0.000) 4.336 3.460 ( 2.693 19.309 0.000) 19.496 3.954 ( 23.298 -1.472 0.000) 23.344 5.429 ( -10.633 -4.009 0.000) 11.364 8.025 ( 5.424 -19.188 0.000) 19.940 8.146 ( 16.118 -15.552 0.000) 22.397 8.762 ( -4.775 7.654 0.000) 9.022 9.108 ( 22.609 9.335 0.000) 24.461 10.912 ( -10.031 -3.006 0.000) 10.471 11.331 ( -4.049 1.992 0.000) 4.513 11.358 ( 5.314 1.393 0.000) 5.494 12.088 ( -6.694 -9.459 0.000) 11.588 12.206 ( -8.995 -10.371 0.000) 13.728 13.074 ( 16.760 14.887 0.000) 22.417 14.428 ( -2.443 7.348 0.000) 7.743 14.650 ( -6.485 3.211 0.000) 7.236======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( 21.381 5.781 0.000) 22.149 1.347 ( 16.314 2.379 0.000) 16.486 1.725 ( 4.305 4.225 0.000) 6.033 1.901 ( 3.116 2.755 0.000) 4.159 2.025 ( 1.243 10.671 0.000) 10.743 2.111 ( 13.769 -0.489 0.000) 13.778 2.457 ( 7.204 11.062 0.000) 13.201 2.572 ( 14.426 0.187 0.000) 14.428 3.037 ( 2.518 -4.035 0.000) 4.756 3.551 ( 7.889 20.667 0.000) 22.121 4.431 ( 25.140 -0.970 0.000) 25.158 5.245 ( -7.884 -2.621 0.000) 8.308 8.095 ( -1.580 -16.892 0.000) 16.966 8.539 ( 23.606 -23.138 0.000) 33.054 8.736 ( 6.008 -10.958 0.000) 12.497 9.545 ( 21.566 8.326 0.000) 23.117 10.728 ( -8.520 -5.611 0.000) 10.202 11.243 ( -4.888 6.313 0.000) 7.985 11.436 ( 2.603 0.172 0.000) 2.608 11.938 ( -8.890 -11.298 0.000) 14.377 12.002 ( -12.143 -11.797 0.000) 16.930 13.387 ( 15.007 15.550 0.000) 21.610 14.349 ( -5.192 3.113 0.000) 6.054 14.525 ( -6.376 14.244 0.000) 15.606======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( 20.680 4.998 0.000) 21.276 1.557 ( 5.844 6.912 0.000) 9.051 1.847 ( 8.062 3.434 0.000) 8.763 1.948 ( 1.961 1.130 0.000) 2.264 2.061 ( 2.500 12.559 0.000) 12.806 2.275 ( 3.923 0.854 0.000) 4.015 2.582 ( 5.970 5.189 0.000) 7.910 2.805 ( 9.135 0.936 0.000) 9.183 3.086 ( 1.955 -3.445 0.000) 3.961 3.778 ( 14.902 17.793 0.000) 23.209 4.891 ( 21.841 -0.229 0.000) 21.842 5.134 ( -3.667 -2.961 0.000) 4.713 7.954 ( -10.621 -4.519 0.000) 11.543 9.003 ( 19.244 -31.949 0.000) 37.297 9.026 ( 26.140 -26.603 0.000) 37.296 9.915 ( 16.281 1.206 0.000) 16.326 10.596 ( -4.930 -8.162 0.000) 9.535 11.152 ( -4.359 9.635 0.000) 10.575 11.437 ( -3.720 -5.863 0.000) 6.943 11.740 ( -14.760 -10.649 0.000) 18.201 11.762 ( -8.227 -9.744 0.000) 12.752 13.635 ( 10.496 16.288 0.000) 19.377 14.249 ( -4.799 2.376 0.000) 5.355 14.403 ( -6.264 20.271 0.000) 21.217======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( 1.726 7.878 0.000) 8.065 1.834 ( 12.661 4.122 0.000) 13.315 1.992 ( 6.121 5.083 0.000) 7.957 2.004 ( 5.532 2.133 0.000) 5.929 2.112 ( 2.737 13.371 0.000) 13.648 2.304 ( 0.016 3.965 0.000) 3.965 2.682 ( 4.168 2.164 0.000) 4.696 2.915 ( 2.407 1.028 0.000) 2.618 3.108 ( 0.514 -1.919 0.000) 1.987 4.069 ( 13.661 12.685 0.000) 18.642 5.094 ( -0.910 -3.432 0.000) 3.551 5.249 ( 14.781 0.253 0.000) 14.783 7.756 ( -8.932 -0.413 0.000) 8.941 9.403 ( 20.811 -38.743 0.000) 43.978 9.519 ( 24.071 -26.348 0.000) 35.688 10.153 ( 7.922 -11.872 0.000) 14.273 10.544 ( -0.364 -9.976 0.000) 9.982 11.085 ( -2.394 10.587 0.000) 10.854 11.254 ( -14.588 -19.349 0.000) 24.232 11.451 ( -14.434 -3.696 0.000) 14.900 11.664 ( -2.166 -3.015 0.000) 3.713 13.791 ( 5.727 17.109 0.000) 18.042 14.173 ( -2.974 4.499 0.000) 5.394 14.291 ( -5.093 22.564 0.000) 23.132======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 0.449 8.029 0.000) 8.041 1.938 ( 1.329 1.359 0.000) 1.900 2.072 ( 2.081 6.049 0.000) 6.397 2.114 ( 1.933 13.668 0.000) 13.804 2.204 ( 5.898 5.810 0.000) 8.279 2.298 ( -0.296 5.123 0.000) 5.132 2.737 ( 1.486 1.616 0.000) 2.195 2.920 ( -0.796 0.509 0.000) 0.945 3.113 ( 0.049 -0.976 0.000) 0.977 4.260 ( 5.349 9.862 0.000) 11.219 5.086 ( -0.089 -3.542 0.000) 3.543 5.445 ( 5.221 0.491 0.000) 5.244 7.634 ( -3.305 0.747 0.000) 3.389 9.745 ( 12.117 -33.516 0.000) 35.639 9.891 ( 11.844 -22.075 0.000) 25.052 10.214 ( -0.744 -34.343 0.000) 34.351 10.595 ( 5.702 -6.745 0.000) 8.832 10.945 ( -14.634 -33.692 0.000) 36.733 11.063 ( 0.072 4.786 0.000) 4.786 11.228 ( -7.230 14.112 0.000) 15.856 11.645 ( -0.330 -0.965 0.000) 1.019 13.862 ( 1.758 17.661 0.000) 17.748 14.135 ( -0.939 6.185 0.000) 6.256 14.219 ( -2.041 23.601 0.000) 23.689======================= Grid point 28 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 15.619 15.619 0.000) 22.088 1.101 ( 14.205 14.205 0.000) 20.089 1.834 ( 5.840 5.840 0.000) 8.259 1.869 ( 8.978 8.978 0.000) 12.697 1.896 ( 2.814 2.814 0.000) 3.980 2.261 ( 12.307 12.307 0.000) 17.405 2.290 ( 4.489 4.489 0.000) 6.348 2.524 ( 9.310 9.310 0.000) 13.166 3.001 ( 1.750 1.750 0.000) 2.475 3.854 ( 14.894 14.894 0.000) 21.064 3.987 ( 11.667 11.667 0.000) 16.500 5.317 ( -7.284 -7.284 0.000) 10.301 7.751 ( -8.455 -8.455 0.000) 11.957 7.968 ( -1.223 -1.223 0.000) 1.730 8.750 ( -6.284 -6.284 0.000) 8.887 9.359 ( 14.146 14.146 0.000) 20.005 10.757 ( -11.460 -11.460 0.000) 16.207 11.377 ( 2.360 2.360 0.000) 3.338 11.416 ( 3.313 3.313 0.000) 4.685 11.899 ( -9.947 -9.947 0.000) 14.067 11.979 ( -12.695 -12.695 0.000) 17.954 13.404 ( 18.110 18.110 0.000) 25.612 14.431 ( -3.816 -3.816 0.000) 5.396 14.781 ( 6.552 6.552 0.000) 9.265======================= Grid point 29 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.257 ( 19.560 12.686 0.000) 23.314 1.436 ( 18.377 7.861 0.000) 19.987 1.878 ( 2.244 10.695 0.000) 10.927 1.940 ( 1.756 1.722 0.000) 2.460 2.099 ( 11.409 -0.404 0.000) 11.416 2.297 ( 2.054 15.011 0.000) 15.150 2.596 ( 15.841 3.377 0.000) 16.197 2.635 ( 3.273 5.660 0.000) 6.538 3.056 ( 2.630 5.452 0.000) 6.053 3.999 ( 7.676 25.019 0.000) 26.170 4.428 ( 25.705 1.329 0.000) 25.739 5.169 ( -7.458 -5.269 0.000) 9.131 7.694 ( 1.692 -20.892 0.000) 20.960 8.088 ( 12.629 -20.282 0.000) 23.892 8.585 ( -9.395 -6.820 0.000) 11.609 9.609 ( 11.225 -0.899 0.000) 11.261 10.525 ( -11.770 -14.492 0.000) 18.669 11.404 ( -0.338 9.334 0.000) 9.340 11.443 ( -1.548 -0.333 0.000) 1.583 11.705 ( -9.795 -12.292 0.000) 15.717 11.728 ( -12.696 -16.000 0.000) 20.425 13.739 ( 16.057 19.473 0.000) 25.240 14.355 ( -3.413 -0.286 0.000) 3.425 14.849 ( 0.611 15.228 0.000) 15.240======================= Grid point 30 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 19.808 10.960 0.000) 22.638 1.724 ( 9.502 9.935 0.000) 13.747 1.962 ( 7.415 8.421 0.000) 11.220 1.970 ( 1.744 1.333 0.000) 2.195 2.282 ( 7.280 0.124 0.000) 7.281 2.358 ( 3.927 16.178 0.000) 16.648 2.691 ( 3.100 4.847 0.000) 5.754 2.850 ( 9.860 4.534 0.000) 10.852 3.083 ( 0.369 3.387 0.000) 3.407 4.185 ( 10.949 23.233 0.000) 25.684 4.899 ( 22.344 1.411 0.000) 22.388 5.050 ( -4.512 -5.675 0.000) 7.250 7.753 ( 2.094 -17.753 0.000) 17.876 8.419 ( 20.988 -33.042 0.000) 39.144 8.465 ( -0.506 -20.936 0.000) 20.943 9.767 ( 4.408 -13.837 0.000) 14.523 10.322 ( -9.081 -19.184 0.000) 21.224 11.296 ( -14.214 -8.374 0.000) 16.497 11.301 ( -11.042 -2.897 0.000) 11.416 11.562 ( -3.011 -0.375 0.000) 3.035 11.573 ( -3.300 -10.115 0.000) 10.640 14.007 ( 11.498 20.578 0.000) 23.573 14.309 ( -1.399 4.171 0.000) 4.400 14.822 ( -2.880 20.407 0.000) 20.609======================= Grid point 31 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 2.177 11.968 0.000) 12.164 1.928 ( 5.307 4.089 0.000) 6.700 2.085 ( 13.724 7.573 0.000) 15.675 2.127 ( 7.708 8.682 0.000) 11.610 2.380 ( 3.052 3.179 0.000) 4.406 2.434 ( 3.533 17.905 0.000) 18.250 2.755 ( 3.242 5.276 0.000) 6.193 2.964 ( 1.989 4.909 0.000) 5.297 3.084 ( 0.024 0.033 0.000) 0.040 4.391 ( 9.634 19.770 0.000) 21.993 4.996 ( -1.386 -6.677 0.000) 6.819 5.265 ( 15.082 1.548 0.000) 15.162 7.723 ( -4.367 -3.921 0.000) 5.869 8.625 ( 16.226 -39.902 0.000) 43.075 8.874 ( 25.485 -37.921 0.000) 45.689 9.742 ( -7.840 -26.385 0.000) 27.525 10.167 ( -7.571 -26.964 0.000) 28.007 10.952 ( -19.690 -12.113 0.000) 23.117 11.073 ( -10.245 -13.139 0.000) 16.661 11.538 ( -0.964 -10.039 0.000) 10.085 11.552 ( 0.623 13.241 0.000) 13.256 14.181 ( 6.524 21.448 0.000) 22.418 14.296 ( -0.072 8.052 0.000) 8.053 14.757 ( -3.343 23.309 0.000) 23.548======================= Grid point 32 (18/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 0.539 12.240 0.000) 12.251 1.966 ( 0.613 1.384 0.000) 1.513 2.228 ( 2.602 9.777 0.000) 10.117 2.339 ( 8.999 10.469 0.000) 13.805 2.412 ( 0.657 5.610 0.000) 5.648 2.479 ( 0.894 19.746 0.000) 19.766 2.803 ( 1.381 5.680 0.000) 5.845 2.953 ( -1.719 3.826 0.000) 4.194 3.086 ( 0.069 -1.671 0.000) 1.673 4.527 ( 3.857 17.212 0.000) 17.639 4.984 ( -0.133 -7.035 0.000) 7.036 5.464 ( 5.318 1.618 0.000) 5.558 7.646 ( -2.502 -0.008 0.000) 2.502 9.017 ( 22.231 -40.985 0.000) 46.626 9.346 ( 19.928 -33.356 0.000) 38.856 9.469 ( -19.070 -39.246 0.000) 43.633 9.997 ( -9.928 -42.903 0.000) 44.037 10.629 ( -10.539 -8.457 0.000) 13.513 10.945 ( -3.101 -14.121 0.000) 14.458 11.527 ( -0.253 -10.632 0.000) 10.635 11.565 ( 0.446 16.964 0.000) 16.970 14.262 ( 2.067 21.951 0.000) 22.048 14.298 ( 0.138 10.277 0.000) 10.277 14.708 ( -1.421 24.647 0.000) 24.688======================= Grid point 42 (19/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 17.227 17.227 0.000) 24.362 1.658 ( 14.484 14.484 0.000) 20.484 1.969 ( 1.312 1.312 0.000) 1.855 2.090 ( 7.158 7.158 0.000) 10.123 2.110 ( 5.044 5.044 0.000) 7.134 2.508 ( 6.588 6.588 0.000) 9.317 2.700 ( 2.533 2.533 0.000) 3.582 2.762 ( 13.404 13.404 0.000) 18.956 3.163 ( 3.644 3.644 0.000) 5.153 4.466 ( 16.193 16.193 0.000) 22.901 4.524 ( 15.348 15.348 0.000) 21.705 5.048 ( -6.937 -6.937 0.000) 9.810 7.388 ( -9.495 -9.495 0.000) 13.428 7.825 ( -6.320 -6.320 0.000) 8.938 8.414 ( -11.429 -11.429 0.000) 16.163 9.561 ( -3.197 -3.197 0.000) 4.521 10.218 ( -16.341 -16.341 0.000) 23.110 11.380 ( -18.368 -18.368 0.000) 25.976 11.396 ( -5.553 -5.553 0.000) 7.853 11.463 ( -12.194 -12.194 0.000) 17.245 11.587 ( 7.639 7.639 0.000) 10.803 14.099 ( 17.147 17.147 0.000) 24.249 14.365 ( 1.469 1.469 0.000) 2.077 15.065 ( 7.222 7.222 0.000) 10.214======================= Grid point 43 (20/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( 14.323 12.074 0.000) 18.734 1.936 ( 11.801 12.004 0.000) 16.833 2.010 ( 5.731 4.472 0.000) 7.269 2.151 ( 5.315 10.324 0.000) 11.612 2.294 ( 8.684 1.546 0.000) 8.820 2.619 ( 5.706 10.198 0.000) 11.686 2.762 ( 4.138 3.206 0.000) 5.235 3.014 ( 10.971 12.575 0.000) 16.688 3.178 ( -1.609 4.869 0.000) 5.128 4.642 ( 8.579 23.530 0.000) 25.045 4.920 ( -5.767 -7.633 0.000) 9.567 4.958 ( 21.730 4.834 0.000) 22.261 7.348 ( 5.185 -20.005 0.000) 20.666 7.852 ( 8.989 -23.781 0.000) 25.423 8.162 ( -13.570 -13.678 0.000) 19.268 9.477 ( -6.651 -14.582 0.000) 16.027 9.913 ( -15.322 -22.178 0.000) 26.956 11.010 ( -18.877 -21.226 0.000) 28.406 11.126 ( -18.952 -8.808 0.000) 20.899 11.335 ( -4.197 -15.396 0.000) 15.958 11.717 ( 5.586 9.926 0.000) 11.390 14.385 ( 12.298 17.887 0.000) 21.707 14.410 ( 3.034 6.194 0.000) 6.897 15.143 ( 1.372 12.559 0.000) 12.634======================= Grid point 44 (21/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 1.073 1.611 0.000) 1.936 2.059 ( 2.645 12.488 0.000) 12.765 2.297 ( 17.394 13.576 0.000) 22.065 2.313 ( 9.006 9.891 0.000) 13.377 2.429 ( 5.202 2.744 0.000) 5.882 2.725 ( 4.873 11.278 0.000) 12.285 2.856 ( 5.303 4.538 0.000) 6.979 3.125 ( -3.304 4.141 0.000) 5.297 3.150 ( 2.819 14.831 0.000) 15.096 4.796 ( 6.919 21.451 0.000) 22.539 4.841 ( -2.418 -9.260 0.000) 9.570 5.315 ( 14.777 3.762 0.000) 15.249 7.540 ( 11.066 -16.709 0.000) 20.041 7.966 ( -2.706 -25.697 0.000) 25.839 8.159 ( 22.259 -33.611 0.000) 40.313 9.251 ( -17.848 -22.514 0.000) 28.730 9.612 ( -16.706 -28.855 0.000) 33.342 10.700 ( -12.120 -24.485 0.000) 27.321 10.731 ( -20.510 -11.595 0.000) 23.561 11.271 ( -2.399 -17.791 0.000) 17.952 11.802 ( 3.286 11.380 0.000) 11.844 14.471 ( 2.928 9.642 0.000) 10.077 14.571 ( 7.050 18.347 0.000) 19.655 15.141 ( -1.016 16.026 0.000) 16.058======================= Grid point 45 (22/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 0.325 1.161 0.000) 1.206 2.087 ( 0.624 12.586 0.000) 12.601 2.435 ( 3.228 10.790 0.000) 11.263 2.494 ( 1.668 3.792 0.000) 4.142 2.574 ( 9.354 13.653 0.000) 16.550 2.789 ( 1.488 10.398 0.000) 10.504 2.949 ( 3.652 7.929 0.000) 8.729 3.064 ( -2.673 0.542 0.000) 2.728 3.144 ( -1.874 17.340 0.000) 17.441 4.818 ( -0.323 -10.078 0.000) 10.084 4.893 ( 2.697 19.848 0.000) 20.031 5.511 ( 5.206 3.237 0.000) 6.130 7.602 ( -1.545 -5.758 0.000) 5.961 8.216 ( 23.936 -39.861 0.000) 46.495 8.663 ( 27.884 -34.950 0.000) 44.711 8.802 ( -26.423 -27.970 0.000) 38.477 9.226 ( -23.546 -35.589 0.000) 42.673 10.422 ( -9.195 -13.120 0.000) 16.022 10.555 ( -3.357 -25.975 0.000) 26.191 11.242 ( -0.734 -19.002 0.000) 19.016 11.844 ( 1.102 11.908 0.000) 11.959 14.512 ( 1.193 11.418 0.000) 11.480 14.660 ( 2.255 18.578 0.000) 18.714 15.121 ( -0.685 17.689 0.000) 17.703======================= Grid point 56 (23/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( 1.352 1.352 0.000) 1.912 2.169 ( 10.779 10.779 0.000) 15.244 2.253 ( 16.964 16.964 0.000) 23.991 2.300 ( 4.813 4.813 0.000) 6.807 2.389 ( 8.931 8.931 0.000) 12.631 2.779 ( 7.258 7.258 0.000) 10.264 2.835 ( 4.536 4.536 0.000) 6.415 3.234 ( 0.781 0.781 0.000) 1.105 3.281 ( 13.280 13.280 0.000) 18.781 4.769 ( -7.615 -7.615 0.000) 10.769 5.056 ( 13.810 13.810 0.000) 19.531 5.087 ( 13.035 13.035 0.000) 18.434 7.096 ( -4.663 -4.663 0.000) 6.594 7.562 ( -5.210 -5.210 0.000) 7.368 7.874 ( -16.098 -16.098 0.000) 22.766 9.222 ( -12.782 -12.782 0.000) 18.077 9.492 ( -21.141 -21.141 0.000) 29.899 10.562 ( -23.990 -23.990 0.000) 33.927 10.958 ( -16.612 -16.612 0.000) 23.492 10.979 ( -13.146 -13.146 0.000) 18.591 11.880 ( 6.792 6.792 0.000) 9.605 14.537 ( 6.643 6.643 0.000) 9.394 14.682 ( 12.710 12.710 0.000) 17.975 15.313 ( 5.545 5.545 0.000) 7.842======================= Grid point 57 (24/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.001 ( 0.657 0.983 0.000) 1.182 2.285 ( 2.422 10.610 0.000) 10.883 2.427 ( 7.053 2.345 0.000) 7.432 2.566 ( 8.389 10.763 0.000) 13.646 2.582 ( 16.324 15.407 0.000) 22.447 2.903 ( 5.197 8.427 0.000) 9.900 2.932 ( 5.073 3.566 0.000) 6.201 3.219 ( -1.907 4.790 0.000) 5.156 3.478 ( 6.431 17.219 0.000) 18.381 4.648 ( -4.355 -10.291 0.000) 11.174 5.190 ( 5.243 18.653 0.000) 19.376 5.404 ( 13.652 5.056 0.000) 14.558 7.188 ( 13.800 -14.382 0.000) 19.932 7.576 ( -13.537 -18.204 0.000) 22.686 7.664 ( 15.311 -16.016 0.000) 22.157 8.914 ( -20.931 -12.744 0.000) 24.505 9.091 ( -21.037 -24.587 0.000) 32.358 10.153 ( -16.450 -31.406 0.000) 35.453 10.500 ( -23.939 -12.311 0.000) 26.919 10.856 ( -4.614 -24.637 0.000) 25.065 11.980 ( 3.751 7.190 0.000) 8.110 14.653 ( 5.054 8.899 0.000) 10.234 14.874 ( 7.267 12.899 0.000) 14.805 15.376 ( 1.539 8.700 0.000) 8.835======================= Grid point 58 (25/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( 0.252 0.937 0.000) 0.970 2.312 ( 0.620 10.406 0.000) 10.425 2.520 ( 2.391 1.693 0.000) 2.930 2.684 ( 3.352 12.012 0.000) 12.471 2.847 ( 10.090 13.618 0.000) 16.949 2.954 ( -0.606 9.264 0.000) 9.284 3.012 ( 2.613 0.449 0.000) 2.652 3.180 ( -1.528 9.100 0.000) 9.227 3.533 ( 0.317 20.427 0.000) 20.429 4.603 ( -0.800 -11.987 0.000) 12.013 5.261 ( 1.964 17.611 0.000) 17.721 5.584 ( 4.797 4.122 0.000) 6.324 7.381 ( -4.781 -17.254 0.000) 17.904 7.574 ( 20.563 -24.231 0.000) 31.780 8.097 ( 27.178 -21.953 0.000) 34.936 8.437 ( -23.977 -10.216 0.000) 26.063 8.645 ( -25.736 -24.037 0.000) 35.215 9.956 ( -4.499 -35.598 0.000) 35.881 10.137 ( -10.993 -15.819 0.000) 19.264 10.796 ( -1.601 -26.979 0.000) 27.026 12.028 ( 1.196 7.264 0.000) 7.362 14.722 ( 1.886 9.927 0.000) 10.105 14.965 ( 2.325 12.976 0.000) 13.182 15.389 ( 0.167 10.372 0.000) 10.373======================= Grid point 70 (26/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 0.641 0.641 0.000) 0.906 2.450 ( 4.653 4.653 0.000) 6.581 2.468 ( 3.664 3.664 0.000) 5.182 2.764 ( 8.919 8.919 0.000) 12.614 2.868 ( 13.331 13.331 0.000) 18.853 2.994 ( 2.590 2.590 0.000) 3.662 3.063 ( 7.921 7.921 0.000) 11.202 3.297 ( 3.288 3.288 0.000) 4.650 3.761 ( 11.086 11.086 0.000) 15.678 4.465 ( -7.979 -7.979 0.000) 11.285 5.491 ( 8.422 8.422 0.000) 11.910 5.497 ( 8.058 8.058 0.000) 11.396 7.089 ( 4.123 4.123 0.000) 5.831 7.246 ( -14.401 -14.401 0.000) 20.366 7.574 ( 6.263 6.263 0.000) 8.857 8.673 ( -19.014 -19.014 0.000) 26.890 8.691 ( -13.320 -13.320 0.000) 18.837 9.555 ( -27.539 -27.539 0.000) 38.946 10.222 ( -19.527 -19.527 0.000) 27.615 10.405 ( -17.051 -17.051 0.000) 24.113 12.085 ( 3.799 3.799 0.000) 5.373 14.801 ( 6.192 6.192 0.000) 8.757 15.068 ( 7.342 7.342 0.000) 10.383 15.492 ( 3.703 3.703 0.000) 5.238======================= Grid point 71 (27/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.026 ( 0.236 0.625 0.000) 0.668 2.479 ( 0.566 6.728 0.000) 6.751 2.549 ( 2.326 1.286 0.000) 2.658 2.889 ( 3.673 8.593 0.000) 9.345 3.022 ( 0.424 0.719 0.000) 0.835 3.052 ( 4.898 8.028 0.000) 9.404 3.192 ( 4.539 13.931 0.000) 14.652 3.343 ( 1.296 7.215 0.000) 7.330 3.881 ( 1.909 14.941 0.000) 15.062 4.369 ( -1.932 -11.792 0.000) 11.949 5.549 ( 1.490 11.786 0.000) 11.879 5.659 ( 4.341 3.297 0.000) 5.451 7.019 ( -5.813 -17.261 0.000) 18.213 7.335 ( 14.117 -0.608 0.000) 14.130 7.830 ( 16.041 -7.173 0.000) 17.572 8.341 ( -18.630 -1.710 0.000) 18.708 8.341 ( -15.022 -6.190 0.000) 16.248 9.214 ( -7.454 -39.987 0.000) 40.676 9.842 ( -13.364 -13.870 0.000) 19.261 10.225 ( -4.054 -30.899 0.000) 31.164 12.132 ( 1.174 3.745 0.000) 3.924 14.884 ( 2.214 6.626 0.000) 6.986 15.161 ( 2.347 7.369 0.000) 7.734 15.534 ( 0.938 4.945 0.000) 5.034======================= Grid point 84 (28/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( 0.221 0.221 0.000) 0.312 2.566 ( 1.478 1.478 0.000) 2.090 2.567 ( 1.351 1.351 0.000) 1.910 3.003 ( 3.181 3.181 0.000) 4.499 3.033 ( 0.142 0.142 0.000) 0.201 3.163 ( 3.118 3.118 0.000) 4.410 3.419 ( 7.655 7.655 0.000) 10.825 3.442 ( 2.754 2.754 0.000) 3.895 4.079 ( 4.613 4.613 0.000) 6.524 4.184 ( -5.550 -5.550 0.000) 7.849 5.703 ( 2.695 2.695 0.000) 3.811 5.704 ( 2.655 2.655 0.000) 3.754 6.778 ( -6.721 -6.721 0.000) 9.504 7.510 ( 14.575 14.575 0.000) 20.612 7.748 ( -2.069 -2.069 0.000) 2.927 8.300 ( -5.744 -5.744 0.000) 8.123 8.390 ( 7.003 7.003 0.000) 9.904 8.531 ( -23.140 -23.140 0.000) 32.724 9.628 ( -9.033 -9.033 0.000) 12.774 9.715 ( -15.669 -15.669 0.000) 22.160 12.178 ( 1.136 1.136 0.000) 1.606 14.971 ( 2.316 2.316 0.000) 3.275 15.254 ( 2.355 2.355 0.000) 3.331 15.593 ( 1.399 1.399 0.000) 1.979======================= Grid point 169 (29/84) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.357 ( 0.000 0.000 16.030) 16.030 0.357 ( 0.000 -0.000 16.030) 16.030 0.624 ( 0.000 0.000 28.206) 28.206 1.492 ( 0.000 -0.000 -8.033) 8.033 1.492 ( 0.000 -0.000 -8.033) 8.033 1.739 ( 0.000 0.000 2.910) 2.910 1.739 ( 0.000 -0.000 2.910) 2.910 2.528 ( -0.000 -0.000 -13.085) 13.085 3.194 ( -0.000 0.000 0.685) 0.685 3.194 ( 0.000 0.000 0.685) 0.685 3.396 ( 0.000 0.000 4.504) 4.504 5.891 ( -0.000 -0.000 0.027) 0.027 7.968 ( -0.000 -0.000 0.849) 0.849 7.968 ( 0.000 0.000 0.849) 0.849 8.060 ( 0.000 0.000 -1.168) 1.168 8.060 ( 0.000 0.000 -1.168) 1.168 8.992 ( -0.000 0.000 0.654) 0.654 11.178 ( 0.000 0.000 -0.373) 0.373 12.317 ( 0.000 0.000 0.503) 0.503 12.317 ( -0.000 -0.000 0.503) 0.503 12.481 ( 0.000 0.000 -0.315) 0.315 12.481 ( 0.000 0.000 -0.315) 0.315 14.878 ( 0.000 0.000 -0.126) 0.126 14.947 ( -0.000 -0.000 1.015) 1.015======================= Grid point 170 (30/84) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.484 ( 4.804 0.000 16.189) 16.887 0.638 ( 21.657 0.000 8.821) 23.384 0.951 ( 32.019 0.000 9.193) 33.312 1.515 ( 2.205 0.000 -7.449) 7.769 1.679 ( 12.516 0.000 -9.342) 15.618 1.754 ( 1.574 0.000 2.594) 3.034 1.883 ( 10.248 0.000 -1.854) 10.414 2.297 ( -5.098 0.000 -0.232) 5.103 3.191 ( -0.300 0.000 0.620) 0.688 3.229 ( -4.331 0.000 2.738) 5.124 3.526 ( 17.830 0.000 -2.953) 18.073 5.737 ( -11.996 0.000 1.861) 12.140 8.074 ( 10.790 0.000 0.890) 10.827 8.167 ( 10.971 0.000 -1.165) 11.033 8.221 ( 14.868 0.000 -0.415) 14.874 8.969 ( -1.450 0.000 0.645) 1.586 9.671 ( 81.928 0.000 -52.749) 97.441 11.135 ( -3.837 0.000 -0.627) 3.888 12.222 ( -15.251 0.000 16.948) 22.800 12.290 ( -2.895 0.000 0.397) 2.922 12.443 ( -3.970 0.000 -0.221) 3.976 12.591 ( 15.923 0.000 -1.645) 16.008 14.431 ( -27.851 0.000 5.998) 28.489 14.813 ( -6.652 0.000 -0.045) 6.653======================= Grid point 171 (31/84) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.680 ( 15.761 0.000 6.014) 16.869 1.048 ( 19.480 0.000 5.074) 20.129 1.570 ( 3.481 0.000 -5.901) 6.851 1.581 ( 29.638 0.000 -1.180) 29.661 1.798 ( 2.896 0.000 1.735) 3.376 1.866 ( 6.469 0.000 -2.203) 6.834 2.076 ( 10.569 0.000 -5.552) 11.938 2.394 ( 12.258 0.000 4.351) 13.007 3.175 ( -0.344 0.000 1.735) 1.769 3.182 ( -0.608 0.000 0.454) 0.759 3.936 ( 23.788 0.000 -3.098) 23.989 5.490 ( -12.439 0.000 1.695) 12.554 8.372 ( 19.710 0.000 0.939) 19.732 8.432 ( 1.568 0.000 2.500) 2.951 8.471 ( 20.171 0.000 -1.093) 20.201 9.039 ( 12.210 0.000 0.302) 12.214 10.579 ( 20.848 0.000 -22.284) 30.516 11.080 ( 0.268 0.000 -2.982) 2.994 11.851 ( -20.089 0.000 19.702) 28.138 12.206 ( -5.808 0.000 0.100) 5.809 12.328 ( -7.947 0.000 0.034) 7.947 12.957 ( 19.169 0.000 4.816) 19.765 14.146 ( -4.980 0.000 -11.460) 12.495 14.641 ( -10.561 0.000 -0.080) 10.561======================= Grid point 172 (32/84) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 21.068 0.000 1.693) 21.136 1.355 ( 11.610 0.000 3.019) 11.996 1.657 ( 5.959 0.000 -3.770) 7.052 1.859 ( 3.262 0.000 0.913) 3.387 1.878 ( 3.470 0.000 -5.182) 6.236 2.118 ( 16.791 0.000 0.680) 16.804 2.264 ( 8.679 0.000 -3.881) 9.507 2.673 ( 14.730 0.000 6.884) 16.259 3.168 ( -0.871 0.000 0.259) 0.909 3.254 ( 9.465 0.000 -0.567) 9.482 4.415 ( 25.144 0.000 -2.330) 25.252 5.286 ( -8.268 0.000 1.245) 8.361 8.290 ( -13.065 0.000 2.991) 13.403 8.812 ( 25.225 0.000 0.884) 25.240 8.926 ( 26.389 0.000 -0.851) 26.402 9.392 ( 20.875 0.000 0.667) 20.886 10.702 ( -1.940 0.000 -4.650) 5.039 11.160 ( 3.839 0.000 -1.448) 4.103 11.525 ( -11.632 0.000 6.230) 13.196 12.065 ( -8.736 0.000 -0.335) 8.742 12.136 ( -11.902 0.000 0.380) 11.908 13.284 ( 14.473 0.000 6.404) 15.827 14.113 ( -0.550 0.000 -11.279) 11.292 14.429 ( -10.871 0.000 -0.245) 10.874======================= Grid point 173 (33/84) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.463 ( 21.537 0.000 1.531) 21.591 1.496 ( 4.009 0.000 0.967) 4.124 1.798 ( 7.851 0.000 -1.509) 7.995 1.917 ( 2.674 0.000 0.591) 2.738 1.924 ( 2.152 0.000 -2.537) 3.327 2.287 ( 2.676 0.000 2.081) 3.390 2.444 ( 8.707 0.000 -5.559) 10.330 2.906 ( 8.769 0.000 7.595) 11.601 3.150 ( -0.967 0.000 0.106) 0.973 3.529 ( 17.322 0.000 -4.107) 17.802 4.877 ( 21.943 0.000 -1.504) 21.995 5.179 ( -2.850 0.000 1.272) 3.120 8.003 ( -15.464 0.000 1.079) 15.502 9.318 ( 26.454 0.000 0.712) 26.463 9.468 ( 29.301 0.000 -0.417) 29.304 9.769 ( 17.348 0.000 0.600) 17.358 10.646 ( -2.583 0.000 -0.994) 2.768 11.097 ( -8.131 0.000 3.800) 8.975 11.464 ( 2.654 0.000 -3.093) 4.075 11.857 ( -14.710 0.000 -0.045) 14.710 11.883 ( -12.486 0.000 -0.079) 12.486 13.514 ( 9.380 0.000 5.122) 10.687 14.080 ( -3.238 0.000 -6.849) 7.576 14.244 ( -7.843 0.000 -0.015) 7.843======================= Grid point 174 (34/84) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.544 ( 1.439 0.000 0.298) 1.469 1.832 ( 13.707 0.000 2.902) 14.011 1.927 ( 4.931 0.000 -0.769) 4.991 1.961 ( 2.064 0.000 0.553) 2.137 1.988 ( 6.667 0.000 -1.478) 6.829 2.302 ( -0.239 0.000 3.690) 3.698 2.568 ( 4.264 0.000 -6.369) 7.664 3.007 ( 1.927 0.000 6.910) 7.174 3.133 ( -0.780 0.000 0.022) 0.780 3.844 ( 13.862 0.000 -8.089) 16.049 5.161 ( 1.147 0.000 2.666) 2.902 5.241 ( 14.565 0.000 -0.598) 14.577 7.731 ( -11.972 0.000 -2.219) 12.176 9.800 ( 22.589 0.000 0.554) 22.596 10.037 ( 29.297 0.000 0.120) 29.298 10.042 ( 10.765 0.000 0.645) 10.785 10.619 ( -0.316 0.000 0.560) 0.643 10.952 ( -6.007 0.000 -0.679) 6.045 11.514 ( -20.035 0.000 0.636) 20.045 11.519 ( 2.182 0.000 -0.503) 2.239 11.649 ( -11.981 0.000 -1.068) 12.029 13.649 ( 4.766 0.000 3.802) 6.097 14.003 ( -3.878 0.000 -3.091) 4.959 14.126 ( -4.728 0.000 -0.228) 4.733======================= Grid point 175 (35/84) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.561 ( 0.396 0.000 0.186) 0.437 1.935 ( 1.207 0.000 0.751) 1.421 1.973 ( 0.703 0.000 0.298) 0.764 2.006 ( 1.656 0.000 -0.371) 1.697 2.195 ( 9.379 0.000 2.863) 9.807 2.288 ( -1.477 0.000 4.918) 5.135 2.614 ( 0.795 0.000 -7.315) 7.358 3.007 ( -0.862 0.000 5.565) 5.631 3.122 ( -0.302 0.000 -0.005) 0.302 4.030 ( 4.966 0.000 -10.906) 11.984 5.184 ( 0.891 0.000 4.751) 4.834 5.437 ( 5.274 0.000 -0.307) 5.283 7.568 ( -4.485 0.000 -4.828) 6.590 10.136 ( 10.299 0.000 0.566) 10.315 10.180 ( 3.544 0.000 1.096) 3.710 10.582 ( 26.678 0.000 0.732) 26.688 10.623 ( 0.344 0.000 1.449) 1.489 10.876 ( -1.953 0.000 -3.490) 3.999 11.092 ( -23.384 0.000 0.452) 23.388 11.455 ( -6.502 0.000 -1.471) 6.667 11.544 ( 0.537 0.000 1.130) 1.252 13.705 ( 1.287 0.000 2.759) 3.045 13.953 ( -1.260 0.000 0.047) 1.261 14.059 ( -1.945 0.000 -1.247) 2.311======================= Grid point 183 (36/84) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.536 ( 4.709 4.709 12.484) 14.149 0.666 ( 12.015 12.015 8.910) 19.186 1.266 ( 23.483 23.483 4.156) 33.469 1.595 ( 4.503 4.503 -5.961) 8.723 1.706 ( 5.591 5.591 -5.222) 9.476 1.861 ( 6.719 6.719 0.889) 9.544 1.962 ( 7.960 7.960 -5.142) 12.376 2.275 ( 1.184 1.184 0.707) 1.818 3.117 ( -5.403 -5.403 2.069) 7.916 3.381 ( 9.289 9.289 0.684) 13.155 3.576 ( 8.795 8.795 -2.668) 12.721 5.648 ( -8.425 -8.425 1.881) 12.062 7.963 ( -1.546 -1.546 -0.381) 2.219 8.009 ( -1.629 -1.629 0.860) 2.459 8.595 ( 22.701 22.701 0.030) 32.104 8.933 ( -3.052 -3.052 0.638) 4.363 10.283 ( 39.058 39.058 -39.226) 67.747 11.075 ( -5.494 -5.494 -0.645) 7.796 12.111 ( -12.525 -12.525 22.291) 28.471 12.205 ( -5.701 -5.701 0.191) 8.065 12.356 ( -6.439 -6.439 0.089) 9.107 12.799 ( 17.002 17.002 2.178) 24.143 14.327 ( -6.103 -6.103 -6.095) 10.566 14.758 ( -5.340 -5.340 -0.225) 7.556======================= Grid point 184 (37/84) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( 15.579 6.158 4.281) 17.290 1.021 ( 20.786 0.731 5.519) 21.519 1.619 ( 5.404 8.422 -2.276) 10.263 1.737 ( 15.363 9.322 -2.957) 18.212 1.840 ( 8.864 1.068 0.644) 8.951 1.973 ( 3.565 11.460 -1.107) 12.052 2.148 ( 11.714 7.095 -6.803) 15.292 2.415 ( 12.139 3.149 4.324) 13.266 3.033 ( -2.681 -4.959 0.834) 5.699 3.466 ( 2.584 19.028 0.509) 19.210 3.925 ( 23.672 -0.609 -2.298) 23.791 5.451 ( -10.906 -4.014 1.718) 11.748 8.026 ( 6.857 -19.186 0.139) 20.375 8.162 ( 15.572 -15.482 1.278) 21.995 8.773 ( -5.093 7.222 0.888) 8.881 9.116 ( 22.956 10.326 0.715) 25.181 10.773 ( 7.105 13.666 -13.899) 20.747 11.007 ( 4.422 -5.567 -5.608) 9.056 11.809 ( -16.399 -4.136 18.346) 24.952 12.087 ( -6.932 -9.585 -0.089) 11.829 12.214 ( -8.624 -10.087 0.711) 13.291 13.147 ( 17.786 16.142 7.135) 25.057 14.276 ( 0.119 10.178 -14.144) 17.426 14.622 ( -8.370 -1.246 -1.258) 8.555======================= Grid point 185 (38/84) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.091 ( 20.710 5.293 1.169) 21.408 1.382 ( 15.230 2.605 3.263) 15.792 1.693 ( 4.590 5.110 -3.029) 7.507 1.879 ( 3.540 2.611 -2.035) 4.847 2.016 ( 2.287 11.724 -0.187) 11.946 2.124 ( 13.618 0.323 0.959) 13.655 2.362 ( 9.167 9.118 -5.608) 14.093 2.675 ( 13.414 0.336 6.211) 14.786 3.025 ( 1.834 -5.129 -1.003) 5.539 3.550 ( 7.016 20.750 -0.075) 21.904 4.409 ( 25.486 -0.364 -1.804) 25.553 5.261 ( -8.169 -2.573 1.286) 8.661 8.123 ( -0.897 -17.573 2.293) 17.745 8.547 ( 23.308 -23.199 0.729) 32.894 8.734 ( 5.512 -10.693 -0.213) 12.032 9.552 ( 21.069 8.575 0.548) 22.753 10.701 ( -6.922 -3.537 -2.189) 8.076 11.177 ( 6.502 3.172 -3.876) 8.208 11.535 ( -10.874 1.310 6.485) 12.729 11.932 ( -9.107 -11.273 -0.386) 14.496 12.016 ( -11.903 -11.215 1.067) 16.389 13.459 ( 14.245 15.681 6.949) 22.296 14.287 ( 0.071 11.570 -8.095) 14.121 14.455 ( -8.383 5.978 -3.821) 10.983======================= Grid point 186 (39/84) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 19.493 4.483 0.712) 20.015 1.578 ( 6.779 7.344 1.821) 10.159 1.827 ( 8.607 3.293 -1.856) 9.401 1.932 ( 2.361 1.428 -1.321) 3.059 2.063 ( 2.456 12.990 0.336) 13.224 2.299 ( 4.759 0.764 1.869) 5.169 2.504 ( 6.158 6.292 -5.127) 10.188 2.889 ( 8.083 -1.630 5.644) 9.992 3.077 ( 2.612 -3.921 -0.878) 4.793 3.748 ( 12.940 18.804 -2.464) 22.959 4.876 ( 22.185 0.124 -1.205) 22.218 5.151 ( -3.200 -2.916 1.305) 4.522 7.969 ( -12.275 -4.321 1.214) 13.070 9.002 ( 20.198 -32.004 -0.047) 37.845 9.033 ( 25.575 -27.025 0.514) 37.211 9.909 ( 15.576 0.754 -0.545) 15.604 10.589 ( -4.197 -7.843 -0.615) 8.917 11.184 ( -4.534 8.099 2.929) 9.733 11.410 ( -4.312 -4.631 -2.369) 6.756 11.745 ( -11.199 -9.260 0.085) 14.532 11.764 ( -11.876 -10.303 0.494) 15.731 13.692 ( 9.814 16.243 5.375) 19.724 14.252 ( -3.953 3.700 0.094) 5.415 14.323 ( -4.798 19.028 -7.168) 20.892======================= Grid point 187 (40/84) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( 1.696 7.644 0.110) 7.830 1.864 ( 11.530 3.380 2.440) 12.261 1.978 ( 6.777 4.692 -1.120) 8.318 2.003 ( 7.680 2.747 -0.318) 8.162 2.105 ( 1.921 12.956 -0.348) 13.102 2.343 ( 0.702 3.853 3.363) 5.162 2.602 ( 3.783 3.816 -5.442) 7.647 2.984 ( 2.262 -1.865 4.152) 5.082 3.106 ( 0.247 -1.970 0.109) 1.988 3.998 ( 11.530 14.642 -5.827) 19.526 5.127 ( 0.629 -3.502 2.644) 4.432 5.243 ( 14.949 0.351 -0.552) 14.964 7.733 ( -10.919 -0.011 -1.899) 11.083 9.411 ( 21.031 -38.950 0.644) 44.270 9.524 ( 24.112 -26.529 0.406) 35.852 10.138 ( 7.861 -12.518 -1.266) 14.835 10.548 ( 0.121 -10.210 0.342) 10.217 11.092 ( -3.855 11.135 0.714) 11.805 11.239 ( -13.882 -19.274 -1.141) 23.781 11.466 ( -14.627 -3.211 1.088) 15.015 11.659 ( -1.763 -2.816 -0.487) 3.358 13.839 ( 5.532 17.202 4.426) 18.604 14.170 ( -3.647 4.917 -0.447) 6.138 14.249 ( -3.314 21.810 -3.683) 22.366======================= Grid point 188 (41/84) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 0.446 7.884 0.053) 7.897 1.943 ( 0.967 0.840 0.353) 1.328 2.058 ( 1.961 6.084 -1.018) 6.473 2.121 ( 0.787 13.155 0.166) 13.180 2.240 ( 9.782 4.497 2.825) 11.130 2.338 ( -1.520 5.176 4.150) 6.806 2.645 ( 0.771 3.395 -6.128) 7.048 2.997 ( -0.317 -0.804 4.636) 4.716 3.097 ( -0.568 -2.202 -1.416) 2.679 4.156 ( 4.326 12.412 -8.243) 15.515 5.146 ( 0.800 -3.915 4.464) 5.991 5.442 ( 5.327 0.557 -0.252) 5.362 7.582 ( -4.191 1.358 -4.334) 6.180 9.752 ( 11.839 -33.808 0.563) 35.825 9.898 ( 12.043 -22.146 0.625) 25.216 10.206 ( -0.105 -34.529 -0.678) 34.536 10.605 ( 5.903 -7.612 0.813) 9.666 10.934 ( -14.475 -31.510 -0.670) 34.682 11.055 ( -0.560 3.735 -0.780) 3.857 11.235 ( -7.622 14.633 0.556) 16.508 11.647 ( -0.098 -1.081 0.136) 1.094 13.910 ( 1.886 18.243 4.241) 18.824 14.121 ( -1.377 6.390 -1.182) 6.642 14.201 ( -1.425 22.431 -1.806) 22.549======================= Grid point 197 (42/84) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( 14.360 14.360 1.657) 20.375 1.161 ( 13.448 13.448 5.303) 19.744 1.804 ( 6.265 6.265 -2.858) 9.309 1.870 ( 2.974 2.974 -1.761) 4.559 1.891 ( 9.116 9.116 1.636) 12.995 2.238 ( 12.034 12.034 -1.930) 17.127 2.267 ( 7.580 7.580 -2.056) 10.915 2.544 ( 8.543 8.543 1.638) 12.193 2.979 ( -0.424 -0.424 -1.674) 1.779 3.861 ( 14.825 14.825 0.550) 20.973 3.971 ( 12.229 12.229 -1.368) 17.348 5.338 ( -7.429 -7.429 1.649) 10.635 7.758 ( -7.939 -7.939 0.563) 11.241 7.983 ( -1.493 -1.493 1.249) 2.453 8.751 ( -6.568 -6.568 0.041) 9.289 9.383 ( 14.271 14.271 1.979) 20.279 10.746 ( -11.451 -11.451 -0.914) 16.220 11.117 ( 11.507 11.507 -10.774) 19.516 11.706 ( -6.040 -6.040 13.156) 15.686 11.896 ( -10.002 -10.002 -0.182) 14.147 11.989 ( -12.504 -12.504 0.811) 17.701 13.485 ( 17.690 17.690 7.946) 26.250 14.395 ( 0.598 0.598 -5.059) 5.129 14.649 ( 4.572 4.572 -9.945) 11.862======================= Grid point 198 (43/84) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( 19.231 12.316 0.444) 22.841 1.476 ( 17.249 8.026 3.609) 19.364 1.860 ( 2.348 11.042 -1.861) 11.442 1.921 ( 2.094 1.858 -1.570) 3.209 2.113 ( 11.305 -0.009 1.264) 11.376 2.313 ( 3.160 16.070 1.390) 16.437 2.536 ( 11.042 7.973 -3.743) 14.124 2.688 ( 7.943 0.831 3.257) 8.625 3.009 ( 2.638 3.177 -4.134) 5.843 3.999 ( 7.253 25.097 0.014) 26.124 4.419 ( 25.785 1.986 -0.670) 25.870 5.186 ( -7.637 -5.211 1.383) 9.349 7.713 ( 2.251 -21.166 1.523) 21.339 8.095 ( 12.228 -20.364 0.654) 23.762 8.581 ( -9.729 -7.163 -0.374) 12.087 9.622 ( 10.168 -0.718 1.102) 10.253 10.515 ( -11.579 -14.268 -0.821) 18.394 11.279 ( 4.537 5.372 -5.633) 9.010 11.575 ( -8.698 2.012 5.968) 10.739 11.702 ( -9.571 -11.927 -0.090) 15.292 11.752 ( -11.171 -14.981 2.080) 18.803 13.804 ( 15.025 18.702 6.226) 24.785 14.360 ( -2.663 0.441 0.331) 2.720 14.731 ( 2.739 16.189 -10.479) 19.478======================= Grid point 199 (44/84) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 18.955 10.614 0.088) 21.724 1.749 ( 9.617 9.912 2.185) 13.982 1.942 ( 6.324 8.136 -1.962) 10.490 1.961 ( 3.382 2.139 -0.721) 4.066 2.287 ( 6.247 1.970 0.918) 6.615 2.388 ( 4.643 15.131 2.284) 15.991 2.652 ( 3.605 7.479 -3.031) 8.838 2.871 ( 8.267 1.200 1.368) 8.464 3.056 ( 2.188 1.831 -2.271) 3.646 4.170 ( 9.980 23.888 -1.111) 25.913 4.892 ( 22.446 1.869 -0.518) 22.529 5.068 ( -4.173 -5.588 1.408) 7.115 7.773 ( 1.244 -17.718 1.614) 17.835 8.418 ( 19.082 -32.215 -0.039) 37.443 8.458 ( 1.377 -22.325 -0.609) 22.376 9.760 ( 3.481 -13.666 -0.658) 14.118 10.318 ( -8.762 -19.107 -0.381) 21.024 11.243 ( -9.796 -5.143 -2.775) 11.406 11.336 ( -14.719 -7.877 1.551) 16.766 11.560 ( -3.904 -10.288 -0.369) 11.010 11.616 ( -3.326 1.820 3.423) 5.108 14.053 ( 10.630 19.532 4.443) 22.677 14.319 ( -1.379 4.595 0.744) 4.855 14.746 ( -0.902 21.128 -6.767) 22.204======================= Grid point 200 (45/84) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( 2.327 11.903 -0.150) 12.129 1.934 ( 3.869 3.012 0.482) 4.927 2.092 ( 15.351 7.535 0.401) 17.105 2.113 ( 7.670 8.855 -1.138) 11.770 2.361 ( 2.125 7.619 -0.279) 7.915 2.476 ( 3.859 13.625 2.776) 14.430 2.717 ( 2.997 7.451 -2.888) 8.535 2.967 ( 2.405 1.278 -0.767) 2.830 3.084 ( 0.019 0.339 0.496) 0.601 4.356 ( 8.469 21.322 -2.756) 23.108 5.027 ( -0.339 -6.863 2.403) 7.279 5.261 ( 15.219 1.769 -0.267) 15.323 7.711 ( -6.133 -3.155 -0.962) 6.963 8.625 ( 16.739 -40.434 0.061) 43.762 8.876 ( 25.527 -38.039 0.111) 45.811 9.725 ( -7.757 -26.134 -1.377) 27.295 10.168 ( -7.381 -27.002 0.070) 27.993 10.940 ( -18.810 -11.952 -0.908) 22.304 11.078 ( -10.929 -13.341 0.371) 17.250 11.531 ( -0.438 -9.252 -0.351) 9.269 11.584 ( -0.484 12.851 2.317) 13.067 14.211 ( 5.718 18.519 2.628) 19.559 14.308 ( 0.140 10.400 1.175) 10.467 14.713 ( -2.122 23.518 -4.015) 23.952======================= Grid point 201 (46/84) =======================q-point: ( 0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.841 ( 0.560 12.196 -0.120) 12.209 1.964 ( 0.540 1.231 -0.131) 1.351 2.211 ( 2.509 9.625 -1.398) 10.044 2.356 ( 6.519 7.471 -1.079) 9.974 2.396 ( 3.885 10.436 2.152) 11.342 2.520 ( 0.386 15.788 2.618) 16.008 2.755 ( 0.778 8.141 -3.139) 8.759 2.993 ( 0.712 1.167 1.600) 2.105 3.055 ( -1.996 -1.419 -1.862) 3.076 4.473 ( 3.241 19.454 -4.036) 20.130 5.034 ( 0.542 -7.597 3.703) 8.469 5.463 ( 5.376 1.740 -0.097) 5.652 7.610 ( -3.178 1.061 -2.970) 4.478 9.019 ( 21.989 -41.225 0.197) 46.723 9.350 ( 20.136 -33.587 0.324) 39.162 9.460 ( -18.495 -39.208 -0.704) 43.357 9.997 ( -10.149 -42.613 0.058) 43.805 10.629 ( -10.146 -8.771 0.045) 13.412 10.939 ( -3.443 -13.878 -0.511) 14.307 11.526 ( -0.143 -10.756 -0.087) 10.757 11.583 ( 0.115 17.415 1.455) 17.476 14.277 ( 1.372 12.103 -0.678) 12.200 14.318 ( 0.625 19.586 3.814) 19.964 14.680 ( -1.001 24.585 -2.688) 24.752======================= Grid point 211 (47/84) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 17.014 17.014 -0.013) 24.062 1.696 ( 14.052 14.052 3.390) 20.160 1.952 ( 1.535 1.535 -1.363) 2.563 2.066 ( 7.153 7.153 -2.278) 10.370 2.138 ( 5.084 5.084 2.168) 7.509 2.546 ( 6.973 6.973 3.392) 10.428 2.702 ( 1.834 1.834 0.422) 2.629 2.742 ( 13.712 13.712 -1.661) 19.463 3.092 ( 3.647 3.647 -6.392) 8.213 4.471 ( 16.173 16.173 0.373) 22.875 4.520 ( 15.425 15.425 -0.368) 21.817 5.066 ( -6.912 -6.912 1.449) 9.882 7.404 ( -9.612 -9.612 1.261) 13.651 7.829 ( -6.534 -6.534 0.375) 9.248 8.405 ( -11.571 -11.571 -0.784) 16.382 9.570 ( -3.751 -3.751 0.754) 5.358 10.211 ( -16.174 -16.174 -0.565) 22.880 11.318 ( -2.488 -2.488 -4.891) 6.026 11.389 ( -18.470 -18.470 0.750) 26.132 11.465 ( -12.113 -12.113 0.143) 17.131 11.680 ( 4.510 4.510 6.084) 8.815 14.144 ( 15.742 15.742 4.331) 22.680 14.379 ( 1.996 1.996 1.049) 3.011 14.977 ( 8.909 8.909 -7.861) 14.850======================= Grid point 212 (48/84) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.884 ( 14.795 12.617 -0.065) 19.444 1.955 ( 8.828 10.687 1.332) 13.926 1.999 ( 7.061 4.783 -0.453) 8.541 2.149 ( 5.895 11.461 -0.822) 12.914 2.302 ( 8.542 0.987 1.033) 8.661 2.655 ( 5.233 10.343 3.158) 12.014 2.749 ( 3.559 3.145 -1.083) 4.871 3.000 ( 10.470 12.250 -1.312) 16.168 3.126 ( 0.540 4.380 -4.479) 6.287 4.638 ( 8.154 23.923 -0.285) 25.276 4.940 ( -5.377 -7.508 1.538) 9.362 4.958 ( 21.595 4.987 0.023) 22.163 7.360 ( 4.920 -20.600 1.009) 21.203 7.852 ( 8.875 -23.742 0.086) 25.347 8.151 ( -13.595 -13.542 -0.906) 19.210 9.475 ( -7.159 -14.215 -0.204) 15.917 9.909 ( -15.100 -22.075 -0.248) 26.747 11.015 ( -19.090 -21.524 0.460) 28.773 11.105 ( -17.969 -8.142 -1.749) 19.805 11.322 ( -3.795 -15.288 -0.855) 15.775 11.770 ( 4.261 9.337 4.087) 11.047 14.371 ( 6.522 10.485 0.353) 12.353 14.465 ( 7.938 12.662 3.314) 15.308 15.084 ( 2.735 13.526 -5.127) 14.721======================= Grid point 213 (49/84) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.976 ( 1.040 1.654 -0.095) 1.956 2.058 ( 2.550 12.598 -0.110) 12.854 2.275 ( 14.211 10.629 -0.995) 17.775 2.323 ( 10.713 12.541 -0.342) 16.497 2.440 ( 5.984 3.239 1.338) 6.934 2.749 ( 4.258 11.195 2.093) 12.159 2.837 ( 5.254 4.340 -1.700) 7.024 3.068 ( -1.596 7.356 -3.974) 8.512 3.171 ( 2.314 11.074 0.758) 11.338 4.780 ( 5.790 20.651 -0.839) 21.463 4.871 ( -1.214 -7.880 1.984) 8.216 5.316 ( 14.810 3.942 0.075) 15.326 7.542 ( 10.067 -16.552 0.133) 19.374 7.957 ( -2.183 -25.802 -0.752) 25.905 8.161 ( 22.278 -33.491 0.118) 40.224 9.243 ( -17.896 -21.851 -0.659) 28.252 9.614 ( -16.487 -28.800 0.113) 33.186 10.701 ( -12.608 -24.166 0.057) 27.257 10.721 ( -19.891 -12.115 -0.791) 23.303 11.265 ( -2.181 -17.824 -0.485) 17.963 11.836 ( 2.627 11.507 2.796) 12.130 14.452 ( 3.056 9.838 -1.124) 10.363 14.616 ( 6.319 17.176 3.480) 18.630 15.104 ( -0.147 16.547 -3.238) 16.862======================= Grid point 214 (50/84) =======================q-point: ( 0.46 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.989 ( 0.323 1.306 -0.108) 1.350 2.086 ( 0.650 12.640 -0.108) 12.658 2.420 ( 3.141 11.284 -1.236) 11.779 2.474 ( 2.445 4.924 -1.567) 5.716 2.594 ( 8.095 11.959 1.698) 14.541 2.806 ( 1.386 10.286 1.311) 10.461 2.931 ( 3.841 7.900 -1.439) 8.901 3.024 ( -2.321 2.512 -3.209) 4.690 3.162 ( -1.941 15.162 1.214) 15.334 4.830 ( 0.451 -0.314 0.977) 1.121 4.897 ( 2.027 10.569 0.363) 10.767 5.512 ( 5.218 3.366 0.111) 6.210 7.589 ( -1.791 -4.629 -1.138) 5.092 8.212 ( 23.566 -40.327 -0.375) 46.709 8.666 ( 27.669 -34.873 0.191) 44.516 8.798 ( -25.842 -27.594 -0.389) 37.807 9.232 ( -23.350 -35.464 0.423) 42.463 10.415 ( -9.085 -13.469 -0.520) 16.254 10.553 ( -3.443 -25.724 -0.116) 25.954 11.237 ( -0.704 -19.155 -0.349) 19.172 11.870 ( 0.882 12.270 2.145) 12.487 14.494 ( 1.172 11.201 -1.530) 11.366 14.697 ( 2.055 17.764 3.205) 18.168 15.096 ( -0.375 18.019 -2.283) 18.167======================= Grid point 225 (51/84) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( 1.396 1.396 -0.024) 1.975 2.189 ( 9.948 9.948 1.756) 14.178 2.210 ( 13.779 13.779 -2.325) 19.625 2.350 ( 7.852 7.852 3.015) 11.506 2.374 ( 9.811 9.811 -1.381) 13.944 2.803 ( 5.671 5.671 0.364) 8.029 2.821 ( 5.210 5.210 0.655) 7.397 3.187 ( 1.808 1.808 -4.164) 4.886 3.269 ( 13.295 13.295 -0.958) 18.827 4.788 ( -7.608 -7.608 1.576) 10.875 5.061 ( 13.851 13.851 0.442) 19.593 5.085 ( 13.103 13.103 -0.163) 18.531 7.097 ( -5.211 -5.211 0.059) 7.370 7.564 ( -5.092 -5.092 0.204) 7.203 7.867 ( -15.832 -15.832 -0.547) 22.397 9.227 ( -12.418 -12.418 0.424) 17.567 9.492 ( -20.999 -20.999 -0.055) 29.697 10.561 ( -24.239 -24.239 -0.029) 34.279 10.930 ( -16.187 -16.187 -2.215) 22.999 10.983 ( -13.196 -13.196 0.349) 18.666 11.923 ( 6.357 6.357 3.465) 9.634 14.519 ( 6.628 6.628 -1.033) 9.431 14.722 ( 11.803 11.803 3.023) 16.963 15.272 ( 6.405 6.405 -3.492) 9.708======================= Grid point 226 (52/84) =======================q-point: ( 0.38 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.003 ( 0.751 1.187 0.141) 1.412 2.285 ( 2.211 10.559 -0.051) 10.789 2.420 ( 7.666 3.153 -0.515) 8.305 2.564 ( 8.575 12.014 -0.121) 14.761 2.598 ( 15.264 14.163 1.246) 20.860 2.905 ( 5.251 3.956 -1.497) 6.743 2.926 ( 4.641 7.705 1.258) 9.082 3.192 ( -0.924 5.619 -2.297) 6.140 3.468 ( 6.500 16.503 -0.870) 17.758 4.667 ( -4.453 -10.643 1.482) 11.631 5.190 ( 5.179 18.968 0.066) 19.663 5.407 ( 13.694 5.117 0.266) 14.622 7.180 ( 13.459 -15.086 -0.657) 20.228 7.575 ( -13.256 -17.696 -0.112) 22.110 7.669 ( 15.370 -15.834 0.391) 22.070 8.923 ( -20.948 -11.736 0.734) 24.023 9.094 ( -20.840 -24.505 0.214) 32.169 10.151 ( -16.290 -31.568 -0.127) 35.523 10.486 ( -23.766 -12.598 -1.146) 26.924 10.851 ( -4.693 -24.487 -0.425) 24.937 12.016 ( 3.448 7.206 2.941) 8.513 14.632 ( 4.846 8.627 -1.632) 10.029 14.902 ( 6.791 12.158 2.238) 14.105 15.350 ( 2.146 9.251 -2.245) 9.758======================= Grid point 227 (53/84) =======================q-point: ( 0.46 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.013 ( 0.276 1.189 0.237) 1.243 2.311 ( 0.670 10.426 -0.036) 10.448 2.516 ( 2.388 1.886 -0.358) 3.064 2.680 ( 3.104 13.073 -0.370) 13.442 2.851 ( 9.482 13.946 0.214) 16.866 2.967 ( -0.158 8.039 1.066) 8.111 2.997 ( 2.788 2.310 -1.158) 3.802 3.166 ( -1.253 9.118 -1.104) 9.269 3.524 ( 0.354 19.381 -0.807) 19.401 4.619 ( -0.869 -12.842 1.330) 12.940 5.261 ( 1.954 18.050 0.020) 18.155 5.588 ( 4.791 4.197 0.278) 6.376 7.384 ( -4.638 -16.688 0.251) 17.323 7.559 ( 20.102 -24.833 -1.230) 31.973 8.101 ( 26.919 -21.921 0.349) 34.717 8.445 ( -23.761 -9.255 0.690) 25.509 8.653 ( -25.364 -23.844 0.615) 34.817 9.959 ( -4.299 -35.361 0.263) 35.622 10.125 ( -10.979 -16.070 -1.009) 19.489 10.789 ( -1.637 -27.073 -0.549) 27.128 12.059 ( 1.083 7.487 2.626) 8.008 14.697 ( 1.792 9.589 -2.036) 9.965 14.987 ( 2.158 12.234 1.855) 12.560 15.372 ( 0.396 10.777 -1.558) 10.896======================= Grid point 239 (54/84) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 0.802 0.802 0.455) 1.222 2.447 ( 4.534 4.534 -0.233) 6.417 2.466 ( 3.793 3.793 -0.149) 5.366 2.784 ( 9.555 9.555 1.693) 13.619 2.878 ( 13.778 13.778 0.844) 19.503 2.978 ( 3.646 3.646 -1.165) 5.286 3.075 ( 7.171 7.171 0.887) 10.180 3.279 ( 3.405 3.405 -1.562) 5.063 3.739 ( 10.600 10.600 -1.838) 15.103 4.474 ( -8.583 -8.583 0.737) 12.161 5.497 ( 8.410 8.410 0.473) 11.903 5.500 ( 8.191 8.191 0.222) 11.586 7.071 ( 3.890 3.890 -1.511) 5.705 7.251 ( -14.278 -14.278 0.468) 20.198 7.581 ( 6.212 6.212 0.549) 8.803 8.678 ( -18.771 -18.771 0.449) 26.551 8.717 ( -12.776 -12.776 2.158) 18.197 9.552 ( -27.351 -27.351 -0.242) 38.681 10.202 ( -19.425 -19.425 -1.658) 27.521 10.403 ( -17.267 -17.267 -0.144) 24.420 12.120 ( 3.761 3.761 2.942) 6.079 14.774 ( 5.923 5.923 -2.199) 8.661 15.084 ( 6.849 6.849 1.290) 9.771 15.475 ( 4.123 4.123 -1.400) 5.997======================= Grid point 240 (55/84) =======================q-point: ( 0.46 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.033 ( 0.290 0.844 0.630) 1.092 2.478 ( 0.657 6.704 -0.047) 6.736 2.546 ( 2.294 1.368 -0.243) 2.682 2.909 ( 3.291 9.880 1.674) 10.547 3.030 ( 1.560 2.098 0.835) 2.744 3.077 ( 5.386 8.535 2.146) 10.318 3.189 ( 4.169 13.740 -0.372) 14.364 3.324 ( 1.149 6.876 -1.660) 7.166 3.854 ( 1.793 14.088 -2.347) 14.394 4.365 ( -2.432 -12.976 -0.262) 13.204 5.554 ( 1.537 11.910 0.437) 12.017 5.663 ( 4.343 3.378 0.389) 5.516 7.027 ( -5.602 -17.072 0.706) 17.982 7.310 ( 13.573 -1.109 -2.014) 13.767 7.829 ( 15.198 -7.696 -0.063) 17.036 8.356 ( -14.276 -5.456 1.291) 15.337 8.369 ( -18.400 -0.942 2.287) 18.566 9.222 ( -6.869 -39.645 0.686) 40.241 9.826 ( -13.304 -13.975 -1.317) 19.340 10.217 ( -4.209 -30.988 -0.685) 31.280 12.167 ( 1.150 3.850 2.901) 4.956 14.853 ( 2.107 6.345 -2.572) 7.163 15.170 ( 2.167 6.854 0.789) 7.232 15.523 ( 1.099 5.254 -0.916) 5.445======================= Grid point 253 (56/84) =======================q-point: ( 0.46 0.46 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 0.305 0.305 0.871) 0.972 2.565 ( 1.553 1.553 -0.106) 2.199 2.567 ( 1.354 1.354 -0.044) 1.916 3.039 ( 3.375 3.375 3.059) 5.669 3.062 ( 0.968 0.968 2.543) 2.888 3.190 ( 3.054 3.054 2.434) 4.958 3.417 ( 3.410 3.410 -1.947) 5.201 3.428 ( 7.720 7.720 0.313) 10.922 4.039 ( 4.300 4.300 -3.392) 6.964 4.156 ( -6.728 -6.728 -2.333) 9.797 5.710 ( 2.735 2.735 0.529) 3.903 5.710 ( 2.704 2.704 0.525) 3.860 6.790 ( -6.652 -6.652 0.929) 9.453 7.472 ( 13.452 13.452 -3.181) 19.288 7.739 ( -2.315 -2.315 -0.774) 3.365 8.340 ( -5.567 -5.567 3.361) 8.560 8.411 ( 6.061 6.061 2.007) 8.804 8.556 ( -20.507 -20.507 1.862) 29.061 9.612 ( -8.973 -8.973 -1.421) 12.769 9.704 ( -15.985 -15.985 -0.970) 22.627 12.214 ( 1.164 1.164 3.013) 3.434 14.936 ( 2.209 2.209 -2.908) 4.267 15.256 ( 2.171 2.171 0.213) 3.078 15.586 ( 1.513 1.513 -0.555) 2.211======================= Grid point 338 (57/84) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.630 ( -0.000 0.000 8.496) 8.496 0.630 ( 0.000 0.000 8.496) 8.496 1.113 ( -0.000 -0.000 15.645) 15.645 1.331 ( -0.000 0.000 -5.753) 5.753 1.331 ( -0.000 -0.000 -5.753) 5.753 1.777 ( 0.000 0.000 0.887) 0.887 1.777 ( -0.000 -0.000 0.887) 0.887 2.241 ( -0.000 -0.000 -10.946) 10.946 3.207 ( -0.000 0.000 0.416) 0.416 3.207 ( -0.000 0.000 0.416) 0.416 3.471 ( 0.000 0.000 2.018) 2.018 5.892 ( 0.000 0.000 0.016) 0.016 7.993 ( 0.000 0.000 1.489) 1.489 7.993 ( -0.000 -0.000 1.489) 1.489 8.028 ( 0.000 0.000 -1.686) 1.686 8.028 ( 0.000 0.000 -1.686) 1.686 9.004 ( 0.000 0.000 0.407) 0.407 11.171 ( 0.000 0.000 -0.233) 0.233 12.328 ( -0.000 0.000 0.338) 0.338 12.328 ( -0.000 -0.000 0.338) 0.338 12.474 ( 0.000 0.000 -0.222) 0.222 12.474 ( -0.000 0.000 -0.222) 0.222 14.877 ( 0.000 0.000 0.006) 0.006 14.965 ( 0.000 0.000 0.544) 0.544======================= Grid point 339 (58/84) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( -0.006 0.000 14.590) 14.590 0.824 ( 16.906 0.000 6.761) 18.208 1.045 ( 15.353 0.000 -3.596) 15.769 1.362 ( 2.970 0.000 -5.649) 6.382 1.535 ( 15.930 0.000 -2.531) 16.129 1.789 ( 1.195 0.000 0.813) 1.445 1.953 ( 7.549 0.000 7.680) 10.769 2.163 ( 3.548 0.000 -10.417) 11.005 3.203 ( -0.425 0.000 0.377) 0.568 3.271 ( -1.863 0.000 0.990) 2.109 3.495 ( 12.306 0.000 -0.361) 12.312 5.763 ( -11.427 0.000 0.635) 11.445 8.100 ( 10.864 0.000 1.554) 10.975 8.135 ( 10.984 0.000 -1.724) 11.118 8.213 ( 17.525 0.000 -0.277) 17.527 8.982 ( -1.560 0.000 0.410) 1.613 9.072 ( 78.546 0.000 -11.083) 79.324 11.124 ( -4.295 0.000 -0.341) 4.308 12.298 ( -3.121 0.000 0.261) 3.132 12.400 ( -6.842 0.000 3.390) 7.636 12.438 ( -3.769 0.000 -0.152) 3.772 12.559 ( 20.992 0.000 -1.123) 21.022 14.506 ( -37.606 0.000 1.592) 37.640 14.812 ( -6.569 0.000 -0.003) 6.569======================= Grid point 340 (59/84) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( 6.945 0.000 4.951) 8.529 1.175 ( 17.693 0.000 5.725) 18.596 1.436 ( 4.523 0.000 -5.808) 7.361 1.498 ( 21.951 0.000 -4.487) 22.405 1.823 ( 2.278 0.000 0.608) 2.358 1.860 ( 16.097 0.000 0.654) 16.111 2.009 ( 5.841 0.000 -0.962) 5.920 2.446 ( 18.194 0.000 0.913) 18.217 3.191 ( -0.802 0.000 0.277) 0.848 3.208 ( -1.849 0.000 1.026) 2.115 3.878 ( 24.089 0.000 -1.789) 24.155 5.520 ( -12.604 0.000 0.849) 12.633 8.398 ( 19.573 0.000 1.349) 19.620 8.442 ( 20.465 0.000 -1.444) 20.516 8.480 ( 3.747 0.000 1.535) 4.049 9.044 ( 12.167 0.000 0.175) 12.168 10.247 ( 39.099 0.000 -8.175) 39.945 11.046 ( -1.992 0.000 -0.759) 2.132 12.112 ( -22.445 0.000 5.778) 23.177 12.208 ( -6.192 0.000 0.062) 6.192 12.329 ( -7.626 0.000 0.021) 7.626 13.074 ( 27.452 0.000 4.584) 27.832 13.920 ( -17.453 0.000 -7.444) 18.974 14.641 ( -10.656 0.000 0.018) 10.656======================= Grid point 341 (60/84) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( 19.063 0.000 1.245) 19.104 1.437 ( 7.484 0.000 4.406) 8.684 1.563 ( 10.212 0.000 -4.685) 11.235 1.775 ( 7.848 0.000 -3.287) 8.508 1.874 ( 2.840 0.000 0.377) 2.865 2.144 ( 13.389 0.000 1.723) 13.499 2.195 ( 10.062 0.000 -2.697) 10.418 2.787 ( 16.434 0.000 3.177) 16.738 3.173 ( -1.055 0.000 0.159) 1.067 3.243 ( 6.209 0.000 -0.300) 6.216 4.370 ( 25.994 0.000 -1.455) 26.035 5.309 ( -8.650 0.000 0.692) 8.678 8.348 ( -13.899 0.000 1.836) 14.020 8.833 ( 24.908 0.000 0.863) 24.923 8.905 ( 26.929 0.000 -0.843) 26.942 9.404 ( 21.028 0.000 0.368) 21.031 10.624 ( 4.292 0.000 -2.160) 4.804 11.136 ( 10.706 0.000 -0.707) 10.729 11.632 ( -24.219 0.000 3.017) 24.407 12.060 ( -9.132 0.000 -0.170) 9.134 12.143 ( -11.630 0.000 0.198) 11.631 13.482 ( 14.035 0.000 11.847) 18.366 13.820 ( 3.199 0.000 -14.878) 15.218 14.426 ( -10.879 0.000 -0.024) 10.879======================= Grid point 342 (61/84) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.493 ( 22.547 0.000 0.959) 22.567 1.517 ( 2.410 0.000 0.702) 2.510 1.769 ( 9.545 0.000 -0.934) 9.591 1.876 ( 3.591 0.000 -1.482) 3.885 1.927 ( 2.581 0.000 0.263) 2.594 2.326 ( 5.040 0.000 1.350) 5.218 2.356 ( 7.180 0.000 -2.440) 7.583 3.044 ( 9.343 0.000 4.392) 10.323 3.152 ( -1.087 0.000 0.065) 1.089 3.438 ( 12.645 0.000 -3.394) 13.093 4.848 ( 22.831 0.000 -0.887) 22.848 5.203 ( -2.172 0.000 0.727) 2.291 8.024 ( -18.379 0.000 0.650) 18.390 9.333 ( 26.165 0.000 0.517) 26.170 9.459 ( 29.903 0.000 -0.335) 29.904 9.779 ( 17.108 0.000 0.238) 17.110 10.629 ( -0.794 0.000 -0.460) 0.918 11.193 ( -14.358 0.000 4.315) 14.993 11.383 ( 6.620 0.000 -3.897) 7.682 11.856 ( -12.146 0.000 0.005) 12.146 11.880 ( -15.278 0.000 -0.082) 15.278 13.670 ( 6.797 0.000 9.537) 11.712 13.889 ( 2.050 0.000 -10.661) 10.857 14.245 ( -7.644 0.000 0.057) 7.644======================= Grid point 343 (62/84) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 1.173 0.000 0.188) 1.188 1.896 ( 11.689 0.000 2.915) 12.047 1.915 ( 5.535 0.000 -0.336) 5.545 1.949 ( 10.804 0.000 -2.128) 11.012 1.969 ( 1.768 0.000 0.198) 1.779 2.387 ( 1.988 0.000 3.632) 4.140 2.457 ( 3.357 0.000 -3.809) 5.078 3.133 ( -0.831 0.000 0.014) 0.831 3.135 ( 0.364 0.000 4.282) 4.298 3.671 ( 10.337 0.000 -6.236) 12.073 5.210 ( 5.536 0.000 1.611) 5.765 5.228 ( 12.683 0.000 -0.527) 12.694 7.688 ( -15.336 0.000 -1.377) 15.398 9.811 ( 22.487 0.000 0.356) 22.490 10.039 ( 29.870 0.000 0.059) 29.870 10.052 ( 11.135 0.000 0.232) 11.137 10.630 ( 0.856 0.000 0.348) 0.924 10.943 ( -10.048 0.000 -0.167) 10.049 11.508 ( 4.721 0.000 -0.417) 4.739 11.530 ( -20.058 0.000 0.643) 20.068 11.625 ( -12.372 0.000 -0.909) 12.405 13.750 ( 1.555 0.000 4.952) 5.190 13.916 ( 1.764 0.000 -4.531) 4.862 14.122 ( -5.532 0.000 -0.118) 5.534======================= Grid point 344 (63/84) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( 0.362 0.000 0.115) 0.380 1.945 ( 0.679 0.000 0.211) 0.711 1.982 ( 1.351 0.000 0.434) 1.419 1.996 ( 1.058 0.000 -0.479) 1.161 2.241 ( 10.000 0.000 1.482) 10.109 2.420 ( 1.829 0.000 5.111) 5.428 2.485 ( -0.494 0.000 -3.991) 4.022 3.097 ( -2.575 0.000 2.537) 3.615 3.122 ( -0.313 0.000 -0.003) 0.313 3.810 ( 3.759 0.000 -7.361) 8.265 5.266 ( 1.852 0.000 2.340) 2.984 5.431 ( 5.515 0.000 -0.195) 5.519 7.474 ( -5.978 0.000 -2.939) 6.662 10.147 ( 10.380 0.000 0.361) 10.386 10.201 ( 4.068 0.000 0.650) 4.119 10.596 ( 27.505 0.000 0.426) 27.508 10.650 ( 0.808 0.000 0.834) 1.161 10.811 ( -3.557 0.000 -1.943) 4.054 11.103 ( -24.020 0.000 0.432) 24.024 11.424 ( -6.753 0.000 -1.045) 6.833 11.563 ( 1.283 0.000 0.528) 1.387 13.762 ( 0.298 0.000 1.900) 1.924 13.950 ( 1.169 0.000 -0.195) 1.185 14.035 ( -2.854 0.000 -0.759) 2.953======================= Grid point 352 (64/84) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( -3.938 -3.938 8.204) 9.916 0.851 ( 9.668 9.668 6.566) 15.167 1.299 ( 20.782 20.782 -1.431) 29.425 1.462 ( 6.054 6.054 -5.027) 9.929 1.605 ( 9.349 9.349 -2.403) 13.438 1.874 ( 5.301 5.301 0.320) 7.504 1.970 ( 0.952 0.952 3.846) 4.075 2.213 ( 8.741 8.741 -4.854) 13.280 3.149 ( -5.448 -5.448 0.837) 7.750 3.394 ( 9.270 9.270 0.415) 13.116 3.536 ( 7.658 7.658 -0.943) 10.871 5.678 ( -8.229 -8.229 0.791) 11.665 7.958 ( -2.677 -2.677 -0.111) 3.787 8.024 ( 0.217 0.217 0.401) 0.505 8.596 ( 24.090 24.090 0.020) 34.069 8.945 ( -3.145 -3.145 0.407) 4.466 9.773 ( 50.280 50.280 -11.036) 71.958 11.063 ( -5.717 -5.717 -0.408) 8.095 12.209 ( -5.962 -5.962 0.121) 8.432 12.358 ( -6.070 -6.070 0.054) 8.585 12.360 ( -7.586 -7.586 4.465) 11.620 12.843 ( 24.647 24.647 1.407) 34.884 14.237 ( -21.535 -21.535 -2.138) 30.530 14.756 ( -5.594 -5.594 -0.016) 7.911======================= Grid point 353 (65/84) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( 9.718 2.644 3.046) 10.521 1.146 ( 18.067 1.182 4.814) 18.734 1.537 ( 3.190 9.843 -3.951) 11.075 1.675 ( 14.390 12.321 -2.273) 19.080 1.864 ( 15.009 0.701 1.134) 15.068 1.959 ( 3.706 11.792 -0.268) 12.364 2.043 ( 9.005 4.787 -2.727) 10.556 2.474 ( 15.842 3.096 1.375) 16.200 3.049 ( -4.256 -6.109 0.487) 7.461 3.476 ( 2.472 18.474 0.285) 18.641 3.882 ( 23.922 0.716 -1.323) 23.969 5.482 ( -11.110 -3.965 0.877) 11.829 8.029 ( 8.559 -19.202 0.091) 21.024 8.187 ( 15.252 -15.214 0.755) 21.556 8.790 ( -5.593 6.351 0.557) 8.481 9.130 ( 23.523 11.948 0.447) 26.387 10.541 ( 24.902 23.022 -6.030) 34.446 10.957 ( -2.080 -8.530 -0.911) 8.827 12.059 ( -20.581 -5.506 5.517) 22.007 12.086 ( -7.640 -9.612 -0.019) 12.279 12.231 ( -8.393 -9.573 0.760) 12.753 13.352 ( 23.941 22.769 10.243) 34.591 13.941 ( -5.423 3.772 -14.003) 15.482 14.609 ( -9.232 -3.126 -0.180) 9.749======================= Grid point 354 (66/84) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 19.363 4.412 0.822) 19.876 1.472 ( 13.847 2.337 4.843) 14.855 1.605 ( 4.951 6.908 -4.903) 9.812 1.836 ( 4.729 4.179 -1.387) 6.462 2.023 ( 3.106 13.739 0.442) 14.092 2.147 ( 12.778 -0.031 1.168) 12.831 2.264 ( 10.890 7.790 -3.230) 13.774 2.778 ( 14.929 -0.834 3.013) 15.253 3.002 ( -0.316 -7.369 -0.904) 7.431 3.549 ( 5.709 20.846 0.010) 21.614 4.374 ( 26.058 0.660 -1.104) 26.089 5.285 ( -8.522 -2.489 0.720) 8.907 8.167 ( 0.492 -18.712 1.368) 18.768 8.564 ( 22.902 -23.395 0.608) 32.744 8.728 ( 4.352 -10.122 -0.266) 11.021 9.562 ( 20.222 9.014 0.332) 22.142 10.661 ( -4.376 -0.945 -1.190) 4.633 11.120 ( 12.855 0.827 -1.406) 12.958 11.640 ( -20.223 0.969 2.824) 20.442 11.926 ( -9.267 -11.138 -0.151) 14.490 12.036 ( -11.858 -10.276 0.599) 15.702 13.677 ( 10.955 15.568 13.540) 23.360 14.008 ( 8.286 18.490 -16.116) 25.889 14.421 ( -9.678 -0.337 -0.387) 9.692======================= Grid point 355 (67/84) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( 18.425 3.843 0.501) 18.828 1.618 ( 6.478 8.444 1.526) 10.752 1.783 ( 10.494 2.268 -1.716) 10.872 1.906 ( 2.908 2.270 -0.816) 3.778 2.075 ( 2.187 13.944 0.515) 14.124 2.334 ( 6.735 0.507 1.100) 6.844 2.421 ( 5.760 6.934 -2.272) 9.296 2.986 ( 4.181 -6.449 3.071) 8.276 3.054 ( 6.450 -3.513 -1.167) 7.437 3.700 ( 9.551 20.799 -1.511) 22.937 4.853 ( 22.861 0.693 -0.700) 22.882 5.175 ( -2.603 -2.851 0.745) 3.932 7.993 ( -15.006 -3.979 0.740) 15.542 9.002 ( 20.751 -32.545 0.034) 38.598 9.041 ( 25.684 -27.254 0.227) 37.450 9.897 ( 14.402 0.125 -0.378) 14.408 10.577 ( -3.105 -7.485 -0.328) 8.110 11.261 ( -3.573 3.116 4.056) 6.239 11.346 ( -6.198 0.132 -3.626) 7.182 11.742 ( -8.845 -9.286 -0.206) 12.826 11.778 ( -14.572 -9.206 0.477) 17.243 13.850 ( 7.621 15.426 8.981) 19.409 14.120 ( 1.884 21.557 -10.152) 23.903 14.264 ( -5.808 2.072 0.142) 6.168======================= Grid point 356 (68/84) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( 1.485 7.405 0.129) 7.554 1.911 ( 5.818 1.441 1.495) 6.177 1.961 ( 9.966 4.620 0.023) 10.985 1.983 ( 12.199 3.621 -1.469) 12.809 2.106 ( 1.227 13.120 0.307) 13.181 2.421 ( 2.772 2.929 3.401) 5.276 2.505 ( 3.130 5.591 -3.391) 7.249 3.024 ( 1.028 -6.944 0.001) 7.020 3.130 ( 0.245 -1.564 1.531) 2.202 3.884 ( 8.504 18.720 -3.632) 20.879 5.177 ( 2.382 -3.710 1.555) 4.675 5.231 ( 15.398 0.601 -0.457) 15.417 7.696 ( -14.080 0.625 -1.185) 14.144 9.423 ( 21.387 -39.227 0.391) 44.680 9.532 ( 24.178 -26.850 0.239) 36.133 10.113 ( 7.730 -13.407 -0.839) 15.499 10.555 ( 0.862 -10.577 0.226) 10.615 11.109 ( -6.549 11.846 0.581) 13.548 11.218 ( -12.389 -19.310 -0.623) 22.951 11.485 ( -14.955 -2.314 0.540) 15.143 11.648 ( -1.056 -2.459 -0.345) 2.698 13.963 ( 3.819 17.452 7.090) 19.220 14.111 ( -0.646 15.644 -6.171) 16.830 14.190 ( -3.161 10.450 -0.729) 10.942======================= Grid point 357 (69/84) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( 0.422 7.688 0.053) 7.700 1.948 ( 0.632 0.391 0.102) 0.750 2.040 ( 1.964 5.421 -0.466) 5.785 2.118 ( 0.369 11.620 -0.209) 11.628 2.287 ( 10.732 5.165 1.379) 11.990 2.452 ( 0.542 3.185 4.989) 5.943 2.538 ( 0.226 5.760 -3.531) 6.760 3.039 ( 0.755 -5.741 -1.116) 5.897 3.088 ( -3.096 -1.473 1.224) 3.640 4.001 ( 3.242 17.395 -4.745) 18.319 5.223 ( 1.681 -4.426 2.192) 5.217 5.437 ( 5.522 0.672 -0.156) 5.565 7.498 ( -5.575 2.327 -2.641) 6.593 9.763 ( 11.419 -34.291 0.348) 36.144 9.910 ( 12.327 -22.278 0.360) 25.464 10.191 ( 0.816 -34.636 -0.541) 34.650 10.621 ( 6.194 -8.910 0.502) 10.863 10.928 ( -14.532 -31.492 0.025) 34.683 11.036 ( -1.348 4.951 -0.741) 5.184 11.246 ( -8.036 15.814 0.306) 17.741 11.649 ( 0.266 -1.261 0.052) 1.290 14.013 ( 1.904 20.051 4.601) 20.660 14.100 ( -1.834 7.880 -0.312) 8.096 14.143 ( -0.512 18.523 -3.530) 18.864======================= Grid point 366 (70/84) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 12.352 12.352 1.067) 17.501 1.280 ( 12.145 12.145 4.482) 17.751 1.730 ( 7.266 7.266 -3.117) 10.738 1.834 ( 4.152 4.152 -1.101) 5.974 1.930 ( 7.969 7.969 1.414) 11.358 2.202 ( 11.434 11.434 -1.080) 16.206 2.220 ( 12.556 12.556 -1.778) 17.845 2.576 ( 7.652 7.652 1.038) 10.872 2.950 ( -3.954 -3.954 -0.815) 5.651 3.871 ( 14.721 14.721 0.339) 20.821 3.944 ( 13.116 13.116 -0.844) 18.568 5.368 ( -7.559 -7.559 0.888) 10.727 7.769 ( -7.176 -7.176 0.303) 10.153 8.008 ( -1.823 -1.823 0.835) 2.710 8.752 ( -7.068 -7.068 0.013) 9.996 9.421 ( 14.505 14.505 1.192) 20.548 10.728 ( -11.431 -11.431 -0.577) 16.176 10.963 ( 16.223 16.223 -3.728) 23.244 11.894 ( -9.992 -9.992 -0.048) 14.131 11.903 ( -10.742 -10.742 5.005) 15.995 12.004 ( -12.296 -12.296 0.439) 17.394 13.739 ( 15.128 15.128 15.978) 26.703 14.127 ( 14.743 14.743 -18.423) 27.823 14.531 ( -4.557 -4.557 -1.541) 6.626======================= Grid point 367 (71/84) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 18.660 11.716 0.336) 22.036 1.563 ( 15.624 7.985 3.543) 17.901 1.804 ( 2.310 12.060 -2.707) 12.575 1.893 ( 2.565 1.969 -0.803) 3.332 2.141 ( 11.441 0.017 0.964) 11.481 2.348 ( 5.149 18.256 1.610) 19.036 2.463 ( 9.945 11.124 -2.703) 15.164 2.758 ( 10.308 -1.158 3.086) 10.822 2.912 ( 0.599 -1.891 -4.110) 4.564 3.999 ( 6.690 25.168 0.030) 26.042 4.407 ( 25.903 3.034 -0.391) 26.083 5.212 ( -7.860 -5.104 0.788) 9.405 7.742 ( 3.255 -21.584 0.897) 21.846 8.110 ( 11.563 -20.539 0.506) 23.575 8.573 ( -10.373 -7.677 -0.302) 12.908 9.644 ( 8.468 -0.421 0.686) 8.506 10.499 ( -11.255 -13.916 -0.509) 17.905 11.197 ( 7.158 4.902 -2.064) 8.918 11.657 ( -14.324 -2.075 1.916) 14.600 11.700 ( -9.878 -11.671 -0.152) 15.290 11.799 ( -8.662 -11.078 1.683) 14.163 13.982 ( 11.289 15.623 8.980) 21.264 14.355 ( 3.321 6.715 -1.746) 7.692 14.484 ( 3.353 14.438 -9.583) 17.650======================= Grid point 368 (72/84) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.648 ( 18.403 10.076 0.160) 20.981 1.808 ( 7.725 10.239 3.238) 13.228 1.884 ( 7.521 8.322 -3.330) 11.701 1.947 ( 4.082 2.365 -0.462) 4.740 2.316 ( 5.885 2.348 1.237) 6.455 2.433 ( 4.623 16.859 1.617) 17.556 2.592 ( 4.449 9.364 -2.076) 10.573 2.890 ( 2.980 -2.007 0.383) 3.613 3.010 ( 7.883 -1.184 -1.520) 8.115 4.150 ( 8.516 24.930 -0.591) 26.351 4.883 ( 22.684 2.563 -0.290) 22.830 5.094 ( -3.778 -5.460 0.802) 6.688 7.805 ( -0.203 -17.630 1.023) 17.661 8.422 ( 16.986 -31.440 0.460) 35.738 8.441 ( 3.496 -24.021 -0.909) 24.291 9.747 ( 1.974 -13.377 -0.411) 13.528 10.310 ( -8.239 -18.997 -0.227) 20.708 11.199 ( -8.211 -5.657 -1.182) 10.041 11.362 ( -15.688 -9.581 0.791) 18.399 11.552 ( -3.975 -10.589 -0.293) 11.314 11.677 ( -4.133 4.756 1.785) 6.549 14.179 ( 8.709 17.205 6.371) 20.309 14.323 ( -2.237 4.679 -0.827) 5.252 14.586 ( 3.681 23.538 -6.484) 24.690======================= Grid point 369 (73/84) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 2.238 11.734 0.011) 11.945 1.942 ( 1.851 1.657 0.242) 2.496 2.089 ( 8.323 7.912 -0.628) 11.500 2.094 ( 16.429 8.546 -0.364) 18.523 2.378 ( 1.918 9.858 1.146) 10.108 2.527 ( 4.234 11.502 1.713) 12.375 2.663 ( 3.028 9.469 -1.777) 10.099 2.929 ( 1.377 -1.958 -1.835) 3.016 3.103 ( 1.012 -0.299 0.781) 1.312 4.306 ( 7.049 23.848 -1.450) 24.910 5.070 ( 0.859 -7.236 1.285) 7.399 5.256 ( 15.458 2.156 -0.167) 15.608 7.692 ( -8.937 -1.940 -0.621) 9.166 8.627 ( 17.492 -41.249 0.068) 44.804 8.877 ( 25.633 -38.234 0.042) 46.031 9.698 ( -7.640 -25.714 -0.858) 26.838 10.169 ( -7.070 -27.074 0.053) 27.982 10.924 ( -17.611 -11.772 -0.468) 21.189 11.085 ( -12.001 -13.698 0.241) 18.213 11.525 ( -0.176 -10.042 -0.177) 10.045 11.626 ( -1.452 14.390 1.284) 14.520 14.260 ( -0.058 9.827 1.259) 9.908 14.353 ( 4.829 17.441 2.692) 18.296 14.615 ( -0.056 24.560 -4.070) 24.895======================= Grid point 370 (74/84) =======================q-point: ( 0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.839 ( 0.562 12.089 -0.050) 12.102 1.961 ( 0.432 1.007 -0.083) 1.099 2.184 ( 2.395 9.290 -0.849) 9.631 2.320 ( 3.501 7.638 -1.146) 8.480 2.468 ( 8.330 10.415 2.672) 13.601 2.570 ( -0.466 11.863 1.897) 12.022 2.703 ( 0.988 10.784 -1.512) 10.934 2.949 ( 0.836 -2.763 -3.003) 4.166 3.069 ( -2.921 0.454 1.178) 3.182 4.403 ( 2.700 23.017 -1.947) 23.257 5.098 ( 1.184 -8.502 1.789) 8.768 5.461 ( 5.474 1.938 -0.055) 5.807 7.552 ( -4.235 2.765 -1.816) 5.374 9.023 ( 21.583 -41.633 0.109) 46.895 9.356 ( 20.453 -33.916 0.179) 39.606 9.446 ( -17.604 -39.084 -0.465) 42.868 9.999 ( -10.443 -42.212 0.068) 43.485 10.630 ( -9.558 -9.274 0.061) 13.318 10.929 ( -4.000 -13.491 -0.306) 14.075 11.524 ( -0.026 -11.042 -0.062) 11.042 11.611 ( -0.316 18.250 0.878) 18.274 14.257 ( -0.002 10.305 -0.699) 10.329 14.421 ( 1.795 19.646 4.636) 20.265 14.606 ( -0.471 25.352 -3.672) 25.621======================= Grid point 380 (75/84) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 16.678 16.678 0.058) 23.586 1.777 ( 13.467 13.467 3.292) 19.327 1.927 ( 1.724 1.724 -0.745) 2.549 2.007 ( 7.036 7.036 -2.598) 10.285 2.178 ( 5.390 5.390 1.215) 7.719 2.615 ( 6.598 6.598 1.942) 9.532 2.710 ( 14.210 14.210 -1.031) 20.123 2.746 ( 2.149 2.149 4.483) 5.416 2.929 ( 3.095 3.095 -8.000) 9.119 4.478 ( 16.138 16.138 0.234) 22.824 4.513 ( 15.570 15.570 -0.216) 22.020 5.093 ( -6.873 -6.873 0.836) 9.756 7.428 ( -9.767 -9.767 0.760) 13.834 7.838 ( -6.927 -6.927 0.293) 9.801 8.389 ( -11.786 -11.786 -0.531) 16.676 9.585 ( -4.650 -4.650 0.472) 6.593 10.200 ( -15.897 -15.897 -0.347) 22.485 11.241 ( -1.398 -1.398 -2.024) 2.830 11.404 ( -18.776 -18.776 0.493) 26.558 11.467 ( -11.846 -11.846 0.056) 16.753 11.779 ( 3.334 3.334 2.703) 5.435 14.266 ( 13.118 13.118 5.984) 19.493 14.391 ( 1.702 1.702 -0.306) 2.426 14.794 ( 13.112 13.112 -7.158) 19.877======================= Grid point 381 (76/84) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( 16.168 13.850 0.136) 21.290 1.954 ( 2.087 2.962 -0.665) 3.684 2.035 ( 9.817 11.022 3.295) 15.124 2.106 ( 7.654 11.844 -3.085) 14.435 2.331 ( 8.440 0.931 1.157) 8.569 2.705 ( 4.086 4.541 0.047) 6.109 2.757 ( 1.889 10.600 3.030) 11.185 2.956 ( 4.756 8.847 -2.896) 10.453 3.035 ( 9.767 5.133 -2.658) 11.349 4.634 ( 7.654 24.554 -0.115) 25.720 4.958 ( 21.713 5.168 0.030) 22.320 4.969 ( -5.245 -7.320 0.855) 9.045 7.380 ( 4.504 -21.593 0.625) 22.066 7.855 ( 8.722 -23.741 0.099) 25.293 8.132 ( -13.682 -13.213 -0.614) 19.031 9.471 ( -7.990 -13.616 -0.127) 15.788 9.905 ( -14.742 -21.914 -0.149) 26.412 11.025 ( -19.420 -22.094 0.317) 29.417 11.071 ( -16.322 -7.531 -1.070) 18.007 11.310 ( -4.051 -15.178 -0.249) 15.711 11.843 ( 3.004 9.015 2.169) 9.747 14.397 ( 2.281 6.065 1.334) 6.616 14.525 ( 10.089 14.789 1.955) 18.009 14.971 ( 5.582 15.850 -4.160) 17.311======================= Grid point 382 (77/84) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.974 ( 0.949 1.673 -0.062) 1.924 2.055 ( 2.545 12.653 -0.089) 12.907 2.269 ( 13.266 10.233 0.424) 16.760 2.299 ( 9.459 12.341 -1.469) 15.618 2.476 ( 7.082 3.819 1.467) 8.179 2.794 ( 4.070 8.467 0.706) 9.421 2.802 ( 3.470 7.109 -0.184) 7.913 2.989 ( -0.052 7.737 -2.778) 8.221 3.179 ( 3.484 9.906 0.129) 10.502 4.769 ( 5.951 23.331 -0.232) 24.079 4.904 ( -1.265 -9.702 0.920) 9.827 5.318 ( 14.862 4.229 0.050) 15.452 7.544 ( 8.398 -16.240 0.071) 18.283 7.943 ( -1.414 -26.008 -0.435) 26.050 8.163 ( 22.441 -33.299 0.048) 40.155 9.230 ( -17.980 -20.779 -0.413) 27.481 9.616 ( -16.136 -28.719 0.071) 32.942 10.701 ( -16.404 -17.844 -0.025) 24.238 10.706 ( -15.894 -18.830 -0.380) 24.644 11.256 ( -1.987 -17.881 -0.253) 17.993 11.890 ( 1.776 11.810 1.639) 12.054 14.437 ( 1.893 9.064 -0.317) 9.265 14.686 ( 6.388 15.799 2.442) 17.216 15.032 ( 1.341 17.941 -2.670) 18.188======================= Grid point 383 (78/84) =======================q-point: ( 0.46 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( 0.318 1.545 -0.077) 1.580 2.084 ( 0.687 12.710 -0.069) 12.729 2.397 ( 2.715 12.693 -0.659) 12.997 2.445 ( 3.110 5.318 -0.923) 6.229 2.632 ( 7.111 9.188 1.471) 11.711 2.830 ( 0.870 10.247 0.720) 10.309 2.898 ( 4.568 5.785 -1.427) 7.508 2.965 ( -2.345 7.090 -1.630) 7.644 3.181 ( -1.694 13.117 0.484) 13.235 4.848 ( 1.996 19.352 0.530) 19.462 4.905 ( 0.643 -8.383 0.269) 8.411 5.515 ( 5.238 3.572 0.073) 6.340 7.566 ( -2.182 -2.814 -0.698) 3.629 8.204 ( 22.958 -41.047 -0.241) 47.032 8.670 ( 27.707 -34.737 0.150) 44.434 8.790 ( -25.288 -27.002 -0.280) 36.995 9.240 ( -23.035 -35.271 0.259) 42.128 10.406 ( -8.918 -14.034 -0.283) 16.631 10.551 ( -3.576 -25.330 -0.070) 25.582 11.231 ( -0.676 -19.400 -0.215) 19.413 11.912 ( 0.572 12.884 1.317) 12.964 14.464 ( 0.805 10.751 -0.929) 10.821 14.768 ( 2.110 15.934 2.676) 16.294 15.042 ( 0.066 19.144 -2.144) 19.264======================= Grid point 394 (79/84) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.983 ( 1.431 1.431 -0.021) 2.023 2.175 ( 13.576 13.576 -0.908) 19.221 2.230 ( 7.113 7.113 1.692) 10.200 2.340 ( 12.741 12.741 -1.449) 18.076 2.401 ( 7.847 7.847 1.537) 11.203 2.770 ( 3.873 3.873 -1.365) 5.645 2.890 ( 4.607 4.607 3.584) 7.436 3.087 ( 4.396 4.396 -4.316) 7.568 3.250 ( 13.305 13.305 -0.603) 18.825 4.818 ( -7.648 -7.648 0.948) 10.857 5.070 ( 13.915 13.915 0.271) 19.681 5.082 ( 13.263 13.263 -0.119) 18.758 7.098 ( -6.088 -6.088 0.034) 8.610 7.569 ( -4.924 -4.924 0.140) 6.965 7.856 ( -15.386 -15.386 -0.350) 21.762 9.236 ( -11.821 -11.821 0.267) 16.719 9.490 ( -20.772 -20.772 -0.033) 29.376 10.561 ( -24.635 -24.635 -0.016) 34.840 10.889 ( -15.707 -15.707 -1.242) 22.248 10.990 ( -13.281 -13.281 0.213) 18.784 11.988 ( 5.891 5.891 2.002) 8.568 14.508 ( 5.538 5.538 -0.081) 7.833 14.778 ( 11.010 11.010 1.718) 15.665 15.199 ( 8.149 8.149 -2.559) 11.805======================= Grid point 395 (80/84) =======================q-point: ( 0.38 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.006 ( 0.922 1.536 0.084) 1.794 2.283 ( 2.078 10.524 -0.073) 10.728 2.412 ( 8.010 3.569 -0.221) 8.772 2.562 ( 8.960 14.506 -0.019) 17.050 2.622 ( 13.620 12.341 0.771) 18.396 2.868 ( 6.041 4.004 -1.259) 7.356 2.964 ( 2.901 7.200 1.572) 7.920 3.141 ( 1.327 6.984 -1.904) 7.360 3.450 ( 6.544 15.383 -0.590) 16.727 4.695 ( -4.606 -11.222 0.882) 12.163 5.192 ( 5.098 19.505 0.034) 20.161 5.412 ( 13.756 5.228 0.171) 14.717 7.167 ( 12.918 -16.179 -0.399) 20.707 7.573 ( -12.869 -16.933 -0.061) 21.268 7.676 ( 15.521 -15.531 0.225) 21.959 8.937 ( -20.990 -10.075 0.457) 23.287 9.098 ( -20.516 -24.366 0.133) 31.853 10.149 ( -16.011 -31.847 -0.065) 35.645 10.463 ( -23.439 -13.117 -0.722) 26.869 10.843 ( -4.957 -24.262 -0.217) 24.765 12.073 ( 3.068 7.316 1.791) 8.133 14.603 ( 4.044 7.898 -0.840) 8.913 14.945 ( 6.389 10.936 1.410) 12.744 15.303 ( 3.190 10.422 -1.606) 11.017======================= Grid point 396 (81/84) =======================q-point: ( 0.46 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( 0.323 1.619 0.154) 1.658 2.311 ( 0.756 10.465 -0.023) 10.493 2.509 ( 2.376 2.071 -0.205) 3.159 2.673 ( 2.722 14.959 -0.176) 15.206 2.852 ( 8.248 13.426 -0.060) 15.757 2.972 ( 3.564 4.053 -0.617) 5.433 2.993 ( -0.053 8.504 0.696) 8.532 3.146 ( -0.376 8.904 -0.551) 8.929 3.506 ( 0.328 17.681 -0.626) 17.695 4.644 ( -0.975 -14.188 0.792) 14.244 5.262 ( 1.943 18.785 0.015) 18.885 5.593 ( 4.781 4.324 0.176) 6.449 7.388 ( -4.391 -15.768 0.152) 16.369 7.535 ( 19.389 -25.776 -0.733) 32.263 8.108 ( 26.525 -21.965 0.201) 34.439 8.458 ( -23.511 -7.644 0.409) 24.726 8.665 ( -24.735 -23.501 0.388) 34.121 9.965 ( -3.997 -34.971 0.179) 35.200 10.105 ( -10.928 -16.520 -0.618) 19.817 10.779 ( -1.725 -27.238 -0.343) 27.294 12.111 ( 0.931 7.896 1.646) 8.119 14.657 ( 1.481 8.985 -1.279) 9.196 15.026 ( 2.062 10.766 1.349) 11.044 15.338 ( 0.740 11.725 -1.187) 11.808======================= Grid point 408 (82/84) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( 1.069 1.069 0.288) 1.540 2.443 ( 4.390 4.390 -0.160) 6.210 2.463 ( 3.993 3.993 -0.089) 5.647 2.818 ( 10.632 10.632 1.155) 15.081 2.894 ( 14.409 14.409 0.468) 20.383 2.958 ( 5.286 5.286 -0.538) 7.495 3.094 ( 6.002 6.002 0.783) 8.524 3.244 ( 3.659 3.659 -1.335) 5.344 3.702 ( 9.718 9.718 -1.230) 13.799 4.488 ( -9.498 -9.498 0.451) 13.439 5.504 ( 8.400 8.400 0.140) 11.880 5.506 ( 8.395 8.395 0.298) 11.876 7.042 ( 3.431 3.431 -0.907) 4.936 7.261 ( -13.983 -13.983 0.298) 19.777 7.591 ( 6.087 6.087 0.288) 8.613 8.687 ( -18.342 -18.342 0.293) 25.941 8.759 ( -11.857 -11.857 1.377) 16.825 9.547 ( -27.057 -27.057 -0.156) 38.264 10.169 ( -19.332 -19.332 -1.048) 27.360 10.400 ( -17.624 -17.624 -0.091) 24.924 12.178 ( 3.760 3.760 1.847) 5.629 14.732 ( 5.302 5.302 -1.332) 7.616 15.109 ( 6.139 6.139 0.783) 8.718 15.447 ( 4.870 4.870 -0.928) 6.949======================= Grid point 409 (83/84) =======================q-point: ( 0.46 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.046 ( 0.379 1.176 0.397) 1.298 2.477 ( 0.809 6.656 -0.033) 6.705 2.541 ( 2.239 1.509 -0.149) 2.704 2.943 ( 2.774 12.013 1.137) 12.382 3.054 ( 3.357 4.210 1.064) 5.489 3.120 ( 7.178 11.674 1.262) 13.762 3.179 ( 2.550 11.946 -0.309) 12.219 3.287 ( 0.947 5.624 -1.375) 5.867 3.805 ( 1.506 12.603 -1.648) 12.800 4.361 ( -3.211 -14.815 -0.125) 15.159 5.563 ( 1.605 12.099 0.267) 12.208 5.671 ( 4.347 3.501 0.246) 5.587 7.041 ( -5.154 -16.726 0.422) 17.507 7.272 ( 12.599 -1.985 -1.200) 12.811 7.827 ( 13.920 -8.524 -0.094) 16.323 8.382 ( -12.692 -4.569 0.838) 13.516 8.414 ( -18.491 0.715 1.438) 18.561 9.236 ( -5.923 -39.119 0.444) 39.568 9.800 ( -13.184 -14.230 -0.862) 19.418 10.204 ( -4.504 -31.158 -0.443) 31.485 12.224 ( 1.133 4.063 1.853) 4.607 14.802 ( 1.860 5.843 -1.648) 6.349 15.186 ( 1.948 5.946 0.526) 6.279 15.504 ( 1.351 5.846 -0.614) 6.031======================= Grid point 422 (84/84) =======================q-point: ( 0.46 0.46 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.061 ( 0.422 0.422 0.528) 0.797 2.563 ( 1.668 1.668 -0.069) 2.360 2.566 ( 1.358 1.358 -0.033) 1.920 3.103 ( 3.778 3.778 2.187) 5.773 3.117 ( 2.316 2.316 1.924) 3.798 3.252 ( 3.175 3.175 2.926) 5.359 3.362 ( 2.147 2.147 -2.661) 4.038 3.431 ( 10.186 10.186 -0.100) 14.405 3.969 ( 3.725 3.725 -2.378) 5.779 4.110 ( -8.893 -8.893 -1.452) 12.660 5.720 ( 2.783 2.783 0.321) 3.949 5.720 ( 2.778 2.778 0.314) 3.941 6.808 ( -6.523 -6.523 0.590) 9.243 7.410 ( 11.747 11.747 -1.948) 16.727 7.724 ( -2.684 -2.684 -0.503) 3.829 8.408 ( -5.261 -5.261 2.177) 7.752 8.458 ( 7.624 7.624 1.738) 10.921 8.586 ( -19.417 -19.417 0.685) 27.469 9.582 ( -8.901 -8.901 -0.983) 12.626 9.684 ( -16.573 -16.573 -0.655) 23.447 12.274 ( 1.226 1.226 1.946) 2.606 14.878 ( 2.015 2.015 -1.880) 3.414 15.260 ( 1.870 1.870 0.141) 2.648 15.575 ( 1.709 1.709 -0.354) 2.442=================== 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 10.0 649.692 649.692 238.432 -0.000 0.000 0.000 3/20280 20.0 237.766 237.766 31.646 -0.000 -0.000 0.000 3/20280 30.0 157.625 157.625 15.313 -0.000 -0.000 0.000 3/20280 40.0 114.663 114.663 10.443 -0.000 -0.000 0.000 3/20280 50.0 87.961 87.961 7.932 -0.000 -0.000 0.000 3/20280 60.0 69.990 69.990 6.326 -0.000 -0.000 0.000 3/20280 70.0 57.200 57.200 5.200 -0.000 -0.000 0.000 3/20280 80.0 47.776 47.776 4.371 -0.000 -0.000 0.000 3/20280 90.0 40.665 40.665 3.744 -0.000 -0.000 0.000 3/20280 100.0 35.192 35.192 3.259 -0.000 -0.000 0.000 3/20280 110.0 30.903 30.903 2.877 -0.000 -0.000 0.000 3/20280 120.0 27.485 27.485 2.570 -0.000 -0.000 0.000 3/20280 130.0 24.716 24.716 2.321 -0.000 -0.000 0.000 3/20280 140.0 22.438 22.438 2.114 -0.000 -0.000 0.000 3/20280 150.0 20.538 20.538 1.941 -0.000 -0.000 0.000 3/20280 160.0 18.933 18.933 1.794 -0.000 -0.000 0.000 3/20280 170.0 17.561 17.561 1.668 -0.000 -0.000 0.000 3/20280 180.0 16.377 16.377 1.559 -0.000 -0.000 0.000 3/20280 190.0 15.345 15.345 1.464 -0.000 -0.000 0.000 3/20280 200.0 14.438 14.438 1.379 -0.000 -0.000 0.000 3/20280 210.0 13.634 13.634 1.305 -0.000 -0.000 0.000 3/20280 220.0 12.917 12.917 1.238 -0.000 -0.000 0.000 3/20280 230.0 12.274 12.274 1.177 -0.000 -0.000 0.000 3/20280 240.0 11.694 11.694 1.123 -0.000 -0.000 0.000 3/20280 250.0 11.167 11.167 1.073 -0.000 -0.000 0.000 3/20280 260.0 10.688 10.688 1.028 -0.000 -0.000 0.000 3/20280 270.0 10.248 10.248 0.987 -0.000 -0.000 0.000 3/20280 280.0 9.845 9.845 0.949 -0.000 -0.000 0.000 3/20280 290.0 9.473 9.473 0.913 -0.000 -0.000 0.000 3/20280 300.0 9.129 9.129 0.881 -0.000 -0.000 0.000 3/20280 310.0 8.809 8.809 0.850 -0.000 -0.000 0.000 3/20280 320.0 8.512 8.512 0.822 -0.000 -0.000 0.000 3/20280 330.0 8.235 8.235 0.796 -0.000 -0.000 0.000 3/20280 340.0 7.975 7.975 0.771 -0.000 -0.000 0.000 3/20280 350.0 7.732 7.732 0.748 -0.000 -0.000 0.000 3/20280 360.0 7.503 7.503 0.726 -0.000 -0.000 0.000 3/20280 370.0 7.288 7.288 0.705 -0.000 -0.000 0.000 3/20280 380.0 7.086 7.086 0.686 -0.000 -0.000 0.000 3/20280 390.0 6.894 6.894 0.668 -0.000 -0.000 0.000 3/20280 400.0 6.713 6.713 0.650 -0.000 -0.000 0.000 3/20280 410.0 6.541 6.541 0.634 -0.000 -0.000 0.000 3/20280 420.0 6.378 6.378 0.618 -0.000 -0.000 0.000 3/20280 430.0 6.223 6.223 0.603 -0.000 -0.000 0.000 3/20280 440.0 6.075 6.075 0.589 -0.000 -0.000 0.000 3/20280 450.0 5.935 5.935 0.576 -0.000 -0.000 0.000 3/20280 460.0 5.800 5.800 0.563 -0.000 -0.000 0.000 3/20280 470.0 5.672 5.672 0.550 -0.000 -0.000 0.000 3/20280 480.0 5.550 5.550 0.539 -0.000 -0.000 0.000 3/20280 490.0 5.433 5.433 0.527 -0.000 -0.000 0.000 3/20280 500.0 5.320 5.320 0.516 -0.000 -0.000 0.000 3/20280 510.0 5.213 5.213 0.506 -0.000 -0.000 0.000 3/20280 520.0 5.109 5.109 0.496 -0.000 -0.000 0.000 3/20280 530.0 5.010 5.010 0.487 -0.000 -0.000 0.000 3/20280 540.0 4.915 4.915 0.477 -0.000 -0.000 0.000 3/20280 550.0 4.823 4.823 0.468 -0.000 -0.000 0.000 3/20280 560.0 4.734 4.734 0.460 -0.000 -0.000 0.000 3/20280 570.0 4.649 4.649 0.452 -0.000 -0.000 0.000 3/20280 580.0 4.567 4.567 0.444 -0.000 -0.000 0.000 3/20280 590.0 4.488 4.488 0.436 -0.000 -0.000 0.000 3/20280 600.0 4.411 4.411 0.429 -0.000 -0.000 0.000 3/20280 610.0 4.337 4.337 0.422 -0.000 -0.000 0.000 3/20280 620.0 4.266 4.266 0.415 -0.000 -0.000 0.000 3/20280 630.0 4.197 4.197 0.408 -0.000 -0.000 0.000 3/20280 640.0 4.130 4.130 0.401 -0.000 -0.000 0.000 3/20280 650.0 4.065 4.065 0.395 -0.000 -0.000 0.000 3/20280 660.0 4.002 4.002 0.389 -0.000 -0.000 0.000 3/20280 670.0 3.941 3.941 0.383 -0.000 -0.000 0.000 3/20280 680.0 3.882 3.882 0.378 -0.000 -0.000 0.000 3/20280 690.0 3.825 3.825 0.372 -0.000 -0.000 0.000 3/20280 700.0 3.769 3.769 0.367 -0.000 -0.000 0.000 3/20280 710.0 3.715 3.715 0.361 -0.000 -0.000 0.000 3/20280 720.0 3.663 3.663 0.356 -0.000 -0.000 0.000 3/20280 730.0 3.612 3.612 0.351 -0.000 -0.000 0.000 3/20280 740.0 3.562 3.562 0.347 -0.000 -0.000 0.000 3/20280 750.0 3.514 3.514 0.342 -0.000 -0.000 0.000 3/20280 760.0 3.467 3.467 0.337 -0.000 -0.000 0.000 3/20280 770.0 3.422 3.422 0.333 -0.000 -0.000 0.000 3/20280 780.0 3.377 3.377 0.329 -0.000 -0.000 0.000 3/20280 790.0 3.334 3.334 0.324 -0.000 -0.000 0.000 3/20280 800.0 3.292 3.292 0.320 -0.000 -0.000 0.000 3/20280 810.0 3.250 3.250 0.316 -0.000 -0.000 0.000 3/20280 820.0 3.210 3.210 0.312 -0.000 -0.000 0.000 3/20280 830.0 3.171 3.171 0.309 -0.000 -0.000 0.000 3/20280 840.0 3.133 3.133 0.305 -0.000 -0.000 0.000 3/20280 850.0 3.096 3.096 0.301 -0.000 -0.000 0.000 3/20280 860.0 3.059 3.059 0.298 -0.000 -0.000 0.000 3/20280 870.0 3.024 3.024 0.294 -0.000 -0.000 0.000 3/20280 880.0 2.989 2.989 0.291 -0.000 -0.000 0.000 3/20280 890.0 2.955 2.955 0.288 -0.000 -0.000 0.000 3/20280 900.0 2.922 2.922 0.284 -0.000 -0.000 0.000 3/20280 910.0 2.889 2.889 0.281 -0.000 -0.000 0.000 3/20280 920.0 2.858 2.858 0.278 -0.000 -0.000 0.000 3/20280 930.0 2.827 2.827 0.275 -0.000 -0.000 0.000 3/20280 940.0 2.796 2.796 0.272 -0.000 -0.000 0.000 3/20280 950.0 2.767 2.767 0.269 -0.000 -0.000 0.000 3/20280 960.0 2.738 2.738 0.266 -0.000 -0.000 0.000 3/20280 970.0 2.709 2.709 0.264 -0.000 -0.000 0.000 3/20280 980.0 2.681 2.681 0.261 -0.000 -0.000 0.000 3/20280 990.0 2.654 2.654 0.258 -0.000 -0.000 0.000 3/20280 1000.0 2.627 2.627 0.256 -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 10:46:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|