----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:38:18]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.546731919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350176869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.038680599999998 Atomic positions (fractional): *1 Se 0.03048586873025 0.25000000000000 0.83530110542399 78.960 2 Se 0.96951413126975 0.75000000000000 0.16469889457601 78.960 3 Se 0.53048586873025 0.25000000000000 0.66469889457601 78.960 4 Se 0.46951413126975 0.75000000000000 0.33530110542399 78.960 *5 Se 0.35977192488451 0.75000000000000 0.93151595597263 78.960 6 Se 0.64022807511549 0.25000000000000 0.06848404402737 78.960 7 Se 0.85977192488451 0.75000000000000 0.56848404402737 78.960 8 Se 0.14022807511549 0.25000000000000 0.43151595597263 78.960 *9 Th 0.25247978049377 0.25000000000000 0.12548057802715 232.038 10 Th 0.74752021950623 0.75000000000000 0.87451942197285 232.038 11 Th 0.75247978049377 0.25000000000000 0.37451942197285 232.038 12 Th 0.24752021950623 0.75000000000000 0.62548057802715 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.546731919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350176869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.038680599999998 Atomic positions (fractional): *1 Se 0.03048586873025 0.25000000000000 0.83530110542399 78.960 > 1 2 Se 0.96951413126975 0.75000000000000 0.16469889457601 78.960 > 2 3 Se 0.53048586873025 0.25000000000000 0.66469889457601 78.960 > 3 4 Se 0.46951413126975 0.75000000000000 0.33530110542399 78.960 > 4 *5 Se 0.35977192488451 0.75000000000000 0.93151595597263 78.960 > 5 6 Se 0.64022807511549 0.25000000000000 0.06848404402737 78.960 > 6 7 Se 0.85977192488451 0.75000000000000 0.56848404402737 78.960 > 7 8 Se 0.14022807511549 0.25000000000000 0.43151595597263 78.960 > 8 *9 Th 0.25247978049377 0.25000000000000 0.12548057802715 232.038 > 9 10 Th 0.74752021950623 0.75000000000000 0.87451942197285 232.038 > 10 11 Th 0.75247978049377 0.25000000000000 0.37451942197285 232.038 > 11 12 Th 0.24752021950623 0.75000000000000 0.62548057802715 232.038 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.093463839999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.050530609999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.077361199999995 Atomic positions (fractional): *1 Se 0.01524293436512 0.08333333333333 0.41765055271200 78.960 > 1 2 Se 0.51524293436512 0.08333333333333 0.41765055271200 78.960 > 1 3 Se 0.01524293436512 0.41666666666667 0.41765055271200 78.960 > 1 4 Se 0.51524293436512 0.41666666666667 0.41765055271200 78.960 > 1 5 Se 0.01524293436512 0.75000000000000 0.41765055271200 78.960 > 1 6 Se 0.51524293436512 0.75000000000000 0.41765055271200 78.960 > 1 7 Se 0.01524293436512 0.08333333333333 0.91765055271200 78.960 > 1 8 Se 0.51524293436512 0.08333333333333 0.91765055271200 78.960 > 1 9 Se 0.01524293436512 0.41666666666667 0.91765055271200 78.960 > 1 10 Se 0.51524293436512 0.41666666666667 0.91765055271200 78.960 > 1 11 Se 0.01524293436512 0.75000000000000 0.91765055271200 78.960 > 1 12 Se 0.51524293436512 0.75000000000000 0.91765055271200 78.960 > 1 13 Se 0.48475706563488 0.25000000000000 0.08234944728800 78.960 > 2 14 Se 0.98475706563488 0.25000000000000 0.08234944728800 78.960 > 2 15 Se 0.48475706563488 0.58333333333333 0.08234944728800 78.960 > 2 16 Se 0.98475706563488 0.58333333333333 0.08234944728800 78.960 > 2 17 Se 0.48475706563488 0.91666666666667 0.08234944728800 78.960 > 2 18 Se 0.98475706563488 0.91666666666667 0.08234944728800 78.960 > 2 19 Se 0.48475706563488 0.25000000000000 0.58234944728800 78.960 > 2 20 Se 0.98475706563488 0.25000000000000 0.58234944728800 78.960 > 2 21 Se 0.48475706563488 0.58333333333333 0.58234944728800 78.960 > 2 22 Se 0.98475706563488 0.58333333333333 0.58234944728800 78.960 > 2 23 Se 0.48475706563488 0.91666666666667 0.58234944728800 78.960 > 2 24 Se 0.98475706563488 0.91666666666667 0.58234944728800 78.960 > 2 25 Se 0.26524293436512 0.08333333333333 0.33234944728800 78.960 > 3 26 Se 0.76524293436512 0.08333333333333 0.33234944728800 78.960 > 3 27 Se 0.26524293436512 0.41666666666667 0.33234944728800 78.960 > 3 28 Se 0.76524293436512 0.41666666666667 0.33234944728800 78.960 > 3 29 Se 0.26524293436512 0.75000000000000 0.33234944728800 78.960 > 3 30 Se 0.76524293436512 0.75000000000000 0.33234944728800 78.960 > 3 31 Se 0.26524293436512 0.08333333333333 0.83234944728800 78.960 > 3 32 Se 0.76524293436512 0.08333333333333 0.83234944728800 78.960 > 3 33 Se 0.26524293436512 0.41666666666667 0.83234944728800 78.960 > 3 34 Se 0.76524293436512 0.41666666666667 0.83234944728800 78.960 > 3 35 Se 0.26524293436512 0.75000000000000 0.83234944728800 78.960 > 3 36 Se 0.76524293436512 0.75000000000000 0.83234944728800 78.960 > 3 37 Se 0.23475706563488 0.25000000000000 0.16765055271200 78.960 > 4 38 Se 0.73475706563488 0.25000000000000 0.16765055271200 78.960 > 4 39 Se 0.23475706563488 0.58333333333333 0.16765055271200 78.960 > 4 40 Se 0.73475706563488 0.58333333333333 0.16765055271200 78.960 > 4 41 Se 0.23475706563488 0.91666666666667 0.16765055271200 78.960 > 4 42 Se 0.73475706563488 0.91666666666667 0.16765055271200 78.960 > 4 43 Se 0.23475706563488 0.25000000000000 0.66765055271200 78.960 > 4 44 Se 0.73475706563488 0.25000000000000 0.66765055271200 78.960 > 4 45 Se 0.23475706563488 0.58333333333333 0.66765055271200 78.960 > 4 46 Se 0.73475706563488 0.58333333333333 0.66765055271200 78.960 > 4 47 Se 0.23475706563488 0.91666666666667 0.66765055271200 78.960 > 4 48 Se 0.73475706563488 0.91666666666667 0.66765055271200 78.960 > 4 *49 Se 0.17988596244225 0.25000000000000 0.46575797798631 78.960 > 5 50 Se 0.67988596244225 0.25000000000000 0.46575797798631 78.960 > 5 51 Se 0.17988596244225 0.58333333333333 0.46575797798631 78.960 > 5 52 Se 0.67988596244225 0.58333333333333 0.46575797798631 78.960 > 5 53 Se 0.17988596244225 0.91666666666667 0.46575797798631 78.960 > 5 54 Se 0.67988596244225 0.91666666666667 0.46575797798631 78.960 > 5 55 Se 0.17988596244225 0.25000000000000 0.96575797798631 78.960 > 5 56 Se 0.67988596244225 0.25000000000000 0.96575797798631 78.960 > 5 57 Se 0.17988596244225 0.58333333333333 0.96575797798631 78.960 > 5 58 Se 0.67988596244225 0.58333333333333 0.96575797798631 78.960 > 5 59 Se 0.17988596244225 0.91666666666667 0.96575797798631 78.960 > 5 60 Se 0.67988596244225 0.91666666666667 0.96575797798631 78.960 > 5 61 Se 0.32011403755775 0.08333333333333 0.03424202201369 78.960 > 6 62 Se 0.82011403755775 0.08333333333333 0.03424202201369 78.960 > 6 63 Se 0.32011403755775 0.41666666666667 0.03424202201369 78.960 > 6 64 Se 0.82011403755775 0.41666666666667 0.03424202201369 78.960 > 6 65 Se 0.32011403755775 0.75000000000000 0.03424202201369 78.960 > 6 66 Se 0.82011403755775 0.75000000000000 0.03424202201369 78.960 > 6 67 Se 0.32011403755775 0.08333333333333 0.53424202201369 78.960 > 6 68 Se 0.82011403755775 0.08333333333333 0.53424202201369 78.960 > 6 69 Se 0.32011403755775 0.41666666666667 0.53424202201369 78.960 > 6 70 Se 0.82011403755775 0.41666666666667 0.53424202201369 78.960 > 6 71 Se 0.32011403755775 0.75000000000000 0.53424202201369 78.960 > 6 72 Se 0.82011403755775 0.75000000000000 0.53424202201369 78.960 > 6 73 Se 0.42988596244225 0.25000000000000 0.28424202201369 78.960 > 7 74 Se 0.92988596244225 0.25000000000000 0.28424202201369 78.960 > 7 75 Se 0.42988596244225 0.58333333333333 0.28424202201369 78.960 > 7 76 Se 0.92988596244225 0.58333333333333 0.28424202201369 78.960 > 7 77 Se 0.42988596244225 0.91666666666667 0.28424202201369 78.960 > 7 78 Se 0.92988596244225 0.91666666666667 0.28424202201369 78.960 > 7 79 Se 0.42988596244225 0.25000000000000 0.78424202201369 78.960 > 7 80 Se 0.92988596244225 0.25000000000000 0.78424202201369 78.960 > 7 81 Se 0.42988596244225 0.58333333333333 0.78424202201369 78.960 > 7 82 Se 0.92988596244225 0.58333333333333 0.78424202201369 78.960 > 7 83 Se 0.42988596244225 0.91666666666667 0.78424202201369 78.960 > 7 84 Se 0.92988596244225 0.91666666666667 0.78424202201369 78.960 > 7 85 Se 0.07011403755775 0.08333333333333 0.21575797798631 78.960 > 8 86 Se 0.57011403755775 0.08333333333333 0.21575797798631 78.960 > 8 87 Se 0.07011403755775 0.41666666666667 0.21575797798631 78.960 > 8 88 Se 0.57011403755775 0.41666666666667 0.21575797798631 78.960 > 8 89 Se 0.07011403755775 0.75000000000000 0.21575797798631 78.960 > 8 90 Se 0.57011403755775 0.75000000000000 0.21575797798631 78.960 > 8 91 Se 0.07011403755775 0.08333333333333 0.71575797798631 78.960 > 8 92 Se 0.57011403755775 0.08333333333333 0.71575797798631 78.960 > 8 93 Se 0.07011403755775 0.41666666666667 0.71575797798631 78.960 > 8 94 Se 0.57011403755775 0.41666666666667 0.71575797798631 78.960 > 8 95 Se 0.07011403755775 0.75000000000000 0.71575797798631 78.960 > 8 96 Se 0.57011403755775 0.75000000000000 0.71575797798631 78.960 > 8 *97 Th 0.12623989024689 0.08333333333333 0.06274028901358 232.038 > 9 98 Th 0.62623989024689 0.08333333333333 0.06274028901358 232.038 > 9 99 Th 0.12623989024689 0.41666666666667 0.06274028901358 232.038 > 9 100 Th 0.62623989024689 0.41666666666667 0.06274028901358 232.038 > 9 101 Th 0.12623989024689 0.75000000000000 0.06274028901358 232.038 > 9 102 Th 0.62623989024689 0.75000000000000 0.06274028901358 232.038 > 9 103 Th 0.12623989024689 0.08333333333333 0.56274028901358 232.038 > 9 104 Th 0.62623989024689 0.08333333333333 0.56274028901358 232.038 > 9 105 Th 0.12623989024689 0.41666666666667 0.56274028901358 232.038 > 9 106 Th 0.62623989024689 0.41666666666667 0.56274028901358 232.038 > 9 107 Th 0.12623989024689 0.75000000000000 0.56274028901358 232.038 > 9 108 Th 0.62623989024689 0.75000000000000 0.56274028901358 232.038 > 9 109 Th 0.37376010975311 0.25000000000000 0.43725971098642 232.038 > 10 110 Th 0.87376010975311 0.25000000000000 0.43725971098642 232.038 > 10 111 Th 0.37376010975311 0.58333333333333 0.43725971098642 232.038 > 10 112 Th 0.87376010975311 0.58333333333333 0.43725971098642 232.038 > 10 113 Th 0.37376010975311 0.91666666666667 0.43725971098642 232.038 > 10 114 Th 0.87376010975311 0.91666666666667 0.43725971098642 232.038 > 10 115 Th 0.37376010975311 0.25000000000000 0.93725971098642 232.038 > 10 116 Th 0.87376010975311 0.25000000000000 0.93725971098642 232.038 > 10 117 Th 0.37376010975311 0.58333333333333 0.93725971098642 232.038 > 10 118 Th 0.87376010975311 0.58333333333333 0.93725971098642 232.038 > 10 119 Th 0.37376010975311 0.91666666666667 0.93725971098642 232.038 > 10 120 Th 0.87376010975311 0.91666666666667 0.93725971098642 232.038 > 10 121 Th 0.37623989024689 0.08333333333333 0.18725971098642 232.038 > 11 122 Th 0.87623989024689 0.08333333333333 0.18725971098642 232.038 > 11 123 Th 0.37623989024689 0.41666666666667 0.18725971098642 232.038 > 11 124 Th 0.87623989024689 0.41666666666667 0.18725971098642 232.038 > 11 125 Th 0.37623989024689 0.75000000000000 0.18725971098642 232.038 > 11 126 Th 0.87623989024689 0.75000000000000 0.18725971098642 232.038 > 11 127 Th 0.37623989024689 0.08333333333333 0.68725971098642 232.038 > 11 128 Th 0.87623989024689 0.08333333333333 0.68725971098642 232.038 > 11 129 Th 0.37623989024689 0.41666666666667 0.68725971098642 232.038 > 11 130 Th 0.87623989024689 0.41666666666667 0.68725971098642 232.038 > 11 131 Th 0.37623989024689 0.75000000000000 0.68725971098642 232.038 > 11 132 Th 0.87623989024689 0.75000000000000 0.68725971098642 232.038 > 11 133 Th 0.12376010975311 0.25000000000000 0.31274028901358 232.038 > 12 134 Th 0.62376010975311 0.25000000000000 0.31274028901358 232.038 > 12 135 Th 0.12376010975311 0.58333333333333 0.31274028901358 232.038 > 12 136 Th 0.62376010975311 0.58333333333333 0.31274028901358 232.038 > 12 137 Th 0.12376010975311 0.91666666666667 0.31274028901358 232.038 > 12 138 Th 0.62376010975311 0.91666666666667 0.31274028901358 232.038 > 12 139 Th 0.12376010975311 0.25000000000000 0.81274028901358 232.038 > 12 140 Th 0.62376010975311 0.25000000000000 0.81274028901358 232.038 > 12 141 Th 0.12376010975311 0.58333333333333 0.81274028901358 232.038 > 12 142 Th 0.62376010975311 0.58333333333333 0.81274028901358 232.038 > 12 143 Th 0.12376010975311 0.91666666666667 0.81274028901358 232.038 > 12 144 Th 0.62376010975311 0.91666666666667 0.81274028901358 232.038 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6913538 0.0000000 0.0000000 0.0000000 12.0091194 0.0000000 0.0000000 0.0000000 11.7245260 -------------------------- Born effective charges -------------------------- 1 Se -3.0430603 0.0000000 0.1919139 0.0000000 -3.3820854 0.0000000 0.3374734 0.0000000 -2.3945832 2 Se -3.0430603 0.0000000 0.1919139 0.0000000 -3.3820854 0.0000000 0.3374734 0.0000000 -2.3945832 3 Se -3.0430603 0.0000000 -0.1919139 0.0000000 -3.3820854 0.0000000 -0.3374734 0.0000000 -2.3945832 4 Se -3.0430603 0.0000000 -0.1919139 0.0000000 -3.3820854 0.0000000 -0.3374734 0.0000000 -2.3945832 5 Se -2.4070086 0.0000000 0.2269800 0.0000000 -2.4762250 0.0000000 0.2986899 0.0000000 -3.4118765 6 Se -2.4070086 0.0000000 0.2269800 0.0000000 -2.4762250 0.0000000 0.2986899 0.0000000 -3.4118765 7 Se -2.4070086 0.0000000 -0.2269800 0.0000000 -2.4762250 0.0000000 -0.2986899 0.0000000 -3.4118765 8 Se -2.4070086 0.0000000 -0.2269800 0.0000000 -2.4762250 0.0000000 -0.2986899 0.0000000 -3.4118765 9 Th 5.4500689 0.0000000 -0.2283305 0.0000000 5.8583104 0.0000000 -0.5890056 0.0000000 5.8064597 10 Th 5.4500689 0.0000000 -0.2283305 0.0000000 5.8583104 0.0000000 -0.5890056 0.0000000 5.8064597 11 Th 5.4500689 0.0000000 0.2283305 0.0000000 5.8583104 0.0000000 0.5890056 0.0000000 5.8064597 12 Th 5.4500689 0.0000000 0.2283305 0.0000000 5.8583104 0.0000000 0.5890056 0.0000000 5.8064597 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 0.374 Solver_block: 200 / 240 - Time: 0.371 Solver_block: 240 / 240 - Time: 0.196 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.959 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:38:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:38:35]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.546731919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350176869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.038680599999998 Atomic positions (fractional): 1 Se 0.03048586873025 0.25000000000000 0.83530110542399 78.960 2 Se 0.96951413126975 0.75000000000000 0.16469889457601 78.960 3 Se 0.53048586873025 0.25000000000000 0.66469889457601 78.960 4 Se 0.46951413126975 0.75000000000000 0.33530110542399 78.960 5 Se 0.35977192488451 0.75000000000000 0.93151595597263 78.960 6 Se 0.64022807511549 0.25000000000000 0.06848404402737 78.960 7 Se 0.85977192488451 0.75000000000000 0.56848404402737 78.960 8 Se 0.14022807511549 0.25000000000000 0.43151595597263 78.960 9 Th 0.25247978049377 0.25000000000000 0.12548057802715 232.038 10 Th 0.74752021950623 0.75000000000000 0.87451942197285 232.038 11 Th 0.75247978049377 0.25000000000000 0.37451942197285 232.038 12 Th 0.24752021950623 0.75000000000000 0.62548057802715 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.093463839999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.050530609999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.077361199999995 Atomic positions (fractional): 1 Se 0.01524293436512 0.08333333333333 0.41765055271200 78.960 > 1 2 Se 0.51524293436512 0.08333333333333 0.41765055271200 78.960 > 1 3 Se 0.01524293436512 0.41666666666667 0.41765055271200 78.960 > 1 4 Se 0.51524293436512 0.41666666666667 0.41765055271200 78.960 > 1 5 Se 0.01524293436512 0.75000000000000 0.41765055271200 78.960 > 1 6 Se 0.51524293436512 0.75000000000000 0.41765055271200 78.960 > 1 7 Se 0.01524293436512 0.08333333333333 0.91765055271200 78.960 > 1 8 Se 0.51524293436512 0.08333333333333 0.91765055271200 78.960 > 1 9 Se 0.01524293436512 0.41666666666667 0.91765055271200 78.960 > 1 10 Se 0.51524293436512 0.41666666666667 0.91765055271200 78.960 > 1 11 Se 0.01524293436512 0.75000000000000 0.91765055271200 78.960 > 1 12 Se 0.51524293436512 0.75000000000000 0.91765055271200 78.960 > 1 13 Se 0.48475706563488 0.25000000000000 0.08234944728800 78.960 > 13 14 Se 0.98475706563488 0.25000000000000 0.08234944728800 78.960 > 13 15 Se 0.48475706563488 0.58333333333333 0.08234944728800 78.960 > 13 16 Se 0.98475706563488 0.58333333333333 0.08234944728800 78.960 > 13 17 Se 0.48475706563488 0.91666666666667 0.08234944728800 78.960 > 13 18 Se 0.98475706563488 0.91666666666667 0.08234944728800 78.960 > 13 19 Se 0.48475706563488 0.25000000000000 0.58234944728800 78.960 > 13 20 Se 0.98475706563488 0.25000000000000 0.58234944728800 78.960 > 13 21 Se 0.48475706563488 0.58333333333333 0.58234944728800 78.960 > 13 22 Se 0.98475706563488 0.58333333333333 0.58234944728800 78.960 > 13 23 Se 0.48475706563488 0.91666666666667 0.58234944728800 78.960 > 13 24 Se 0.98475706563488 0.91666666666667 0.58234944728800 78.960 > 13 25 Se 0.26524293436512 0.08333333333333 0.33234944728800 78.960 > 25 26 Se 0.76524293436512 0.08333333333333 0.33234944728800 78.960 > 25 27 Se 0.26524293436512 0.41666666666667 0.33234944728800 78.960 > 25 28 Se 0.76524293436512 0.41666666666667 0.33234944728800 78.960 > 25 29 Se 0.26524293436512 0.75000000000000 0.33234944728800 78.960 > 25 30 Se 0.76524293436512 0.75000000000000 0.33234944728800 78.960 > 25 31 Se 0.26524293436512 0.08333333333333 0.83234944728800 78.960 > 25 32 Se 0.76524293436512 0.08333333333333 0.83234944728800 78.960 > 25 33 Se 0.26524293436512 0.41666666666667 0.83234944728800 78.960 > 25 34 Se 0.76524293436512 0.41666666666667 0.83234944728800 78.960 > 25 35 Se 0.26524293436512 0.75000000000000 0.83234944728800 78.960 > 25 36 Se 0.76524293436512 0.75000000000000 0.83234944728800 78.960 > 25 37 Se 0.23475706563488 0.25000000000000 0.16765055271200 78.960 > 37 38 Se 0.73475706563488 0.25000000000000 0.16765055271200 78.960 > 37 39 Se 0.23475706563488 0.58333333333333 0.16765055271200 78.960 > 37 40 Se 0.73475706563488 0.58333333333333 0.16765055271200 78.960 > 37 41 Se 0.23475706563488 0.91666666666667 0.16765055271200 78.960 > 37 42 Se 0.73475706563488 0.91666666666667 0.16765055271200 78.960 > 37 43 Se 0.23475706563488 0.25000000000000 0.66765055271200 78.960 > 37 44 Se 0.73475706563488 0.25000000000000 0.66765055271200 78.960 > 37 45 Se 0.23475706563488 0.58333333333333 0.66765055271200 78.960 > 37 46 Se 0.73475706563488 0.58333333333333 0.66765055271200 78.960 > 37 47 Se 0.23475706563488 0.91666666666667 0.66765055271200 78.960 > 37 48 Se 0.73475706563488 0.91666666666667 0.66765055271200 78.960 > 37 49 Se 0.17988596244225 0.25000000000000 0.46575797798631 78.960 > 49 50 Se 0.67988596244225 0.25000000000000 0.46575797798631 78.960 > 49 51 Se 0.17988596244225 0.58333333333333 0.46575797798631 78.960 > 49 52 Se 0.67988596244225 0.58333333333333 0.46575797798631 78.960 > 49 53 Se 0.17988596244225 0.91666666666667 0.46575797798631 78.960 > 49 54 Se 0.67988596244225 0.91666666666667 0.46575797798631 78.960 > 49 55 Se 0.17988596244225 0.25000000000000 0.96575797798631 78.960 > 49 56 Se 0.67988596244225 0.25000000000000 0.96575797798631 78.960 > 49 57 Se 0.17988596244225 0.58333333333333 0.96575797798631 78.960 > 49 58 Se 0.67988596244225 0.58333333333333 0.96575797798631 78.960 > 49 59 Se 0.17988596244225 0.91666666666667 0.96575797798631 78.960 > 49 60 Se 0.67988596244225 0.91666666666667 0.96575797798631 78.960 > 49 61 Se 0.32011403755775 0.08333333333333 0.03424202201369 78.960 > 61 62 Se 0.82011403755775 0.08333333333333 0.03424202201369 78.960 > 61 63 Se 0.32011403755775 0.41666666666667 0.03424202201369 78.960 > 61 64 Se 0.82011403755775 0.41666666666667 0.03424202201369 78.960 > 61 65 Se 0.32011403755775 0.75000000000000 0.03424202201369 78.960 > 61 66 Se 0.82011403755775 0.75000000000000 0.03424202201369 78.960 > 61 67 Se 0.32011403755775 0.08333333333333 0.53424202201369 78.960 > 61 68 Se 0.82011403755775 0.08333333333333 0.53424202201369 78.960 > 61 69 Se 0.32011403755775 0.41666666666667 0.53424202201369 78.960 > 61 70 Se 0.82011403755775 0.41666666666667 0.53424202201369 78.960 > 61 71 Se 0.32011403755775 0.75000000000000 0.53424202201369 78.960 > 61 72 Se 0.82011403755775 0.75000000000000 0.53424202201369 78.960 > 61 73 Se 0.42988596244225 0.25000000000000 0.28424202201369 78.960 > 73 74 Se 0.92988596244225 0.25000000000000 0.28424202201369 78.960 > 73 75 Se 0.42988596244225 0.58333333333333 0.28424202201369 78.960 > 73 76 Se 0.92988596244225 0.58333333333333 0.28424202201369 78.960 > 73 77 Se 0.42988596244225 0.91666666666667 0.28424202201369 78.960 > 73 78 Se 0.92988596244225 0.91666666666667 0.28424202201369 78.960 > 73 79 Se 0.42988596244225 0.25000000000000 0.78424202201369 78.960 > 73 80 Se 0.92988596244225 0.25000000000000 0.78424202201369 78.960 > 73 81 Se 0.42988596244225 0.58333333333333 0.78424202201369 78.960 > 73 82 Se 0.92988596244225 0.58333333333333 0.78424202201369 78.960 > 73 83 Se 0.42988596244225 0.91666666666667 0.78424202201369 78.960 > 73 84 Se 0.92988596244225 0.91666666666667 0.78424202201369 78.960 > 73 85 Se 0.07011403755775 0.08333333333333 0.21575797798631 78.960 > 85 86 Se 0.57011403755775 0.08333333333333 0.21575797798631 78.960 > 85 87 Se 0.07011403755775 0.41666666666667 0.21575797798631 78.960 > 85 88 Se 0.57011403755775 0.41666666666667 0.21575797798631 78.960 > 85 89 Se 0.07011403755775 0.75000000000000 0.21575797798631 78.960 > 85 90 Se 0.57011403755775 0.75000000000000 0.21575797798631 78.960 > 85 91 Se 0.07011403755775 0.08333333333333 0.71575797798631 78.960 > 85 92 Se 0.57011403755775 0.08333333333333 0.71575797798631 78.960 > 85 93 Se 0.07011403755775 0.41666666666667 0.71575797798631 78.960 > 85 94 Se 0.57011403755775 0.41666666666667 0.71575797798631 78.960 > 85 95 Se 0.07011403755775 0.75000000000000 0.71575797798631 78.960 > 85 96 Se 0.57011403755775 0.75000000000000 0.71575797798631 78.960 > 85 97 Th 0.12623989024689 0.08333333333333 0.06274028901358 232.038 > 97 98 Th 0.62623989024689 0.08333333333333 0.06274028901358 232.038 > 97 99 Th 0.12623989024689 0.41666666666667 0.06274028901358 232.038 > 97 100 Th 0.62623989024689 0.41666666666667 0.06274028901358 232.038 > 97 101 Th 0.12623989024689 0.75000000000000 0.06274028901358 232.038 > 97 102 Th 0.62623989024689 0.75000000000000 0.06274028901358 232.038 > 97 103 Th 0.12623989024689 0.08333333333333 0.56274028901358 232.038 > 97 104 Th 0.62623989024689 0.08333333333333 0.56274028901358 232.038 > 97 105 Th 0.12623989024689 0.41666666666667 0.56274028901358 232.038 > 97 106 Th 0.62623989024689 0.41666666666667 0.56274028901358 232.038 > 97 107 Th 0.12623989024689 0.75000000000000 0.56274028901358 232.038 > 97 108 Th 0.62623989024689 0.75000000000000 0.56274028901358 232.038 > 97 109 Th 0.37376010975311 0.25000000000000 0.43725971098642 232.038 > 109 110 Th 0.87376010975311 0.25000000000000 0.43725971098642 232.038 > 109 111 Th 0.37376010975311 0.58333333333333 0.43725971098642 232.038 > 109 112 Th 0.87376010975311 0.58333333333333 0.43725971098642 232.038 > 109 113 Th 0.37376010975311 0.91666666666667 0.43725971098642 232.038 > 109 114 Th 0.87376010975311 0.91666666666667 0.43725971098642 232.038 > 109 115 Th 0.37376010975311 0.25000000000000 0.93725971098642 232.038 > 109 116 Th 0.87376010975311 0.25000000000000 0.93725971098642 232.038 > 109 117 Th 0.37376010975311 0.58333333333333 0.93725971098642 232.038 > 109 118 Th 0.87376010975311 0.58333333333333 0.93725971098642 232.038 > 109 119 Th 0.37376010975311 0.91666666666667 0.93725971098642 232.038 > 109 120 Th 0.87376010975311 0.91666666666667 0.93725971098642 232.038 > 109 121 Th 0.37623989024689 0.08333333333333 0.18725971098642 232.038 > 121 122 Th 0.87623989024689 0.08333333333333 0.18725971098642 232.038 > 121 123 Th 0.37623989024689 0.41666666666667 0.18725971098642 232.038 > 121 124 Th 0.87623989024689 0.41666666666667 0.18725971098642 232.038 > 121 125 Th 0.37623989024689 0.75000000000000 0.18725971098642 232.038 > 121 126 Th 0.87623989024689 0.75000000000000 0.18725971098642 232.038 > 121 127 Th 0.37623989024689 0.08333333333333 0.68725971098642 232.038 > 121 128 Th 0.87623989024689 0.08333333333333 0.68725971098642 232.038 > 121 129 Th 0.37623989024689 0.41666666666667 0.68725971098642 232.038 > 121 130 Th 0.87623989024689 0.41666666666667 0.68725971098642 232.038 > 121 131 Th 0.37623989024689 0.75000000000000 0.68725971098642 232.038 > 121 132 Th 0.87623989024689 0.75000000000000 0.68725971098642 232.038 > 121 133 Th 0.12376010975311 0.25000000000000 0.31274028901358 232.038 > 133 134 Th 0.62376010975311 0.25000000000000 0.31274028901358 232.038 > 133 135 Th 0.12376010975311 0.58333333333333 0.31274028901358 232.038 > 133 136 Th 0.62376010975311 0.58333333333333 0.31274028901358 232.038 > 133 137 Th 0.12376010975311 0.91666666666667 0.31274028901358 232.038 > 133 138 Th 0.62376010975311 0.91666666666667 0.31274028901358 232.038 > 133 139 Th 0.12376010975311 0.25000000000000 0.81274028901358 232.038 > 133 140 Th 0.62376010975311 0.25000000000000 0.81274028901358 232.038 > 133 141 Th 0.12376010975311 0.58333333333333 0.81274028901358 232.038 > 133 142 Th 0.62376010975311 0.58333333333333 0.81274028901358 232.038 > 133 143 Th 0.12376010975311 0.91666666666667 0.81274028901358 232.038 > 133 144 Th 0.62376010975311 0.91666666666667 0.81274028901358 232.038 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6913538 0.0000000 0.0000000 0.0000000 12.0091194 0.0000000 0.0000000 0.0000000 11.7245260 -------------------------- Born effective charges -------------------------- 1 Se -3.0430603 0.0000000 0.1919139 0.0000000 -3.3820854 0.0000000 0.3374734 0.0000000 -2.3945832 2 Se -3.0430603 0.0000000 0.1919139 0.0000000 -3.3820854 0.0000000 0.3374734 0.0000000 -2.3945832 3 Se -3.0430603 0.0000000 -0.1919139 0.0000000 -3.3820854 0.0000000 -0.3374734 0.0000000 -2.3945832 4 Se -3.0430603 0.0000000 -0.1919139 0.0000000 -3.3820854 0.0000000 -0.3374734 0.0000000 -2.3945832 5 Se -2.4070086 0.0000000 0.2269800 0.0000000 -2.4762250 0.0000000 0.2986899 0.0000000 -3.4118765 6 Se -2.4070086 0.0000000 0.2269800 0.0000000 -2.4762250 0.0000000 0.2986899 0.0000000 -3.4118765 7 Se -2.4070086 0.0000000 -0.2269800 0.0000000 -2.4762250 0.0000000 -0.2986899 0.0000000 -3.4118765 8 Se -2.4070086 0.0000000 -0.2269800 0.0000000 -2.4762250 0.0000000 -0.2986899 0.0000000 -3.4118765 9 Th 5.4500689 0.0000000 -0.2283305 0.0000000 5.8583104 0.0000000 -0.5890056 0.0000000 5.8064597 10 Th 5.4500689 0.0000000 -0.2283305 0.0000000 5.8583104 0.0000000 -0.5890056 0.0000000 5.8064597 11 Th 5.4500689 0.0000000 0.2283305 0.0000000 5.8583104 0.0000000 0.5890056 0.0000000 5.8064597 12 Th 5.4500689 0.0000000 0.2283305 0.0000000 5.8583104 0.0000000 0.5890056 0.0000000 5.8064597 ---------------------------------------------------------------------------- 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[ 49, 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[ 97, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:38:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:38:53]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.546731919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.350176869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.038680599999998 Atomic positions (fractional): 1 Se 0.03048586873025 0.25000000000000 0.83530110542399 78.960 2 Se 0.96951413126975 0.75000000000000 0.16469889457601 78.960 3 Se 0.53048586873025 0.25000000000000 0.66469889457601 78.960 4 Se 0.46951413126975 0.75000000000000 0.33530110542399 78.960 5 Se 0.35977192488451 0.75000000000000 0.93151595597263 78.960 6 Se 0.64022807511549 0.25000000000000 0.06848404402737 78.960 7 Se 0.85977192488451 0.75000000000000 0.56848404402737 78.960 8 Se 0.14022807511549 0.25000000000000 0.43151595597263 78.960 9 Th 0.25247978049377 0.25000000000000 0.12548057802715 232.038 10 Th 0.74752021950623 0.75000000000000 0.87451942197285 232.038 11 Th 0.75247978049377 0.25000000000000 0.37451942197285 232.038 12 Th 0.24752021950623 0.75000000000000 0.62548057802715 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.093463839999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.050530609999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.077361199999995 Atomic positions (fractional): 1 Se 0.01524293436512 0.08333333333333 0.41765055271200 78.960 > 1 2 Se 0.51524293436512 0.08333333333333 0.41765055271200 78.960 > 1 3 Se 0.01524293436512 0.41666666666667 0.41765055271200 78.960 > 1 4 Se 0.51524293436512 0.41666666666667 0.41765055271200 78.960 > 1 5 Se 0.01524293436512 0.75000000000000 0.41765055271200 78.960 > 1 6 Se 0.51524293436512 0.75000000000000 0.41765055271200 78.960 > 1 7 Se 0.01524293436512 0.08333333333333 0.91765055271200 78.960 > 1 8 Se 0.51524293436512 0.08333333333333 0.91765055271200 78.960 > 1 9 Se 0.01524293436512 0.41666666666667 0.91765055271200 78.960 > 1 10 Se 0.51524293436512 0.41666666666667 0.91765055271200 78.960 > 1 11 Se 0.01524293436512 0.75000000000000 0.91765055271200 78.960 > 1 12 Se 0.51524293436512 0.75000000000000 0.91765055271200 78.960 > 1 13 Se 0.48475706563488 0.25000000000000 0.08234944728800 78.960 > 13 14 Se 0.98475706563488 0.25000000000000 0.08234944728800 78.960 > 13 15 Se 0.48475706563488 0.58333333333333 0.08234944728800 78.960 > 13 16 Se 0.98475706563488 0.58333333333333 0.08234944728800 78.960 > 13 17 Se 0.48475706563488 0.91666666666667 0.08234944728800 78.960 > 13 18 Se 0.98475706563488 0.91666666666667 0.08234944728800 78.960 > 13 19 Se 0.48475706563488 0.25000000000000 0.58234944728800 78.960 > 13 20 Se 0.98475706563488 0.25000000000000 0.58234944728800 78.960 > 13 21 Se 0.48475706563488 0.58333333333333 0.58234944728800 78.960 > 13 22 Se 0.98475706563488 0.58333333333333 0.58234944728800 78.960 > 13 23 Se 0.48475706563488 0.91666666666667 0.58234944728800 78.960 > 13 24 Se 0.98475706563488 0.91666666666667 0.58234944728800 78.960 > 13 25 Se 0.26524293436512 0.08333333333333 0.33234944728800 78.960 > 25 26 Se 0.76524293436512 0.08333333333333 0.33234944728800 78.960 > 25 27 Se 0.26524293436512 0.41666666666667 0.33234944728800 78.960 > 25 28 Se 0.76524293436512 0.41666666666667 0.33234944728800 78.960 > 25 29 Se 0.26524293436512 0.75000000000000 0.33234944728800 78.960 > 25 30 Se 0.76524293436512 0.75000000000000 0.33234944728800 78.960 > 25 31 Se 0.26524293436512 0.08333333333333 0.83234944728800 78.960 > 25 32 Se 0.76524293436512 0.08333333333333 0.83234944728800 78.960 > 25 33 Se 0.26524293436512 0.41666666666667 0.83234944728800 78.960 > 25 34 Se 0.76524293436512 0.41666666666667 0.83234944728800 78.960 > 25 35 Se 0.26524293436512 0.75000000000000 0.83234944728800 78.960 > 25 36 Se 0.76524293436512 0.75000000000000 0.83234944728800 78.960 > 25 37 Se 0.23475706563488 0.25000000000000 0.16765055271200 78.960 > 37 38 Se 0.73475706563488 0.25000000000000 0.16765055271200 78.960 > 37 39 Se 0.23475706563488 0.58333333333333 0.16765055271200 78.960 > 37 40 Se 0.73475706563488 0.58333333333333 0.16765055271200 78.960 > 37 41 Se 0.23475706563488 0.91666666666667 0.16765055271200 78.960 > 37 42 Se 0.73475706563488 0.91666666666667 0.16765055271200 78.960 > 37 43 Se 0.23475706563488 0.25000000000000 0.66765055271200 78.960 > 37 44 Se 0.73475706563488 0.25000000000000 0.66765055271200 78.960 > 37 45 Se 0.23475706563488 0.58333333333333 0.66765055271200 78.960 > 37 46 Se 0.73475706563488 0.58333333333333 0.66765055271200 78.960 > 37 47 Se 0.23475706563488 0.91666666666667 0.66765055271200 78.960 > 37 48 Se 0.73475706563488 0.91666666666667 0.66765055271200 78.960 > 37 49 Se 0.17988596244225 0.25000000000000 0.46575797798631 78.960 > 49 50 Se 0.67988596244225 0.25000000000000 0.46575797798631 78.960 > 49 51 Se 0.17988596244225 0.58333333333333 0.46575797798631 78.960 > 49 52 Se 0.67988596244225 0.58333333333333 0.46575797798631 78.960 > 49 53 Se 0.17988596244225 0.91666666666667 0.46575797798631 78.960 > 49 54 Se 0.67988596244225 0.91666666666667 0.46575797798631 78.960 > 49 55 Se 0.17988596244225 0.25000000000000 0.96575797798631 78.960 > 49 56 Se 0.67988596244225 0.25000000000000 0.96575797798631 78.960 > 49 57 Se 0.17988596244225 0.58333333333333 0.96575797798631 78.960 > 49 58 Se 0.67988596244225 0.58333333333333 0.96575797798631 78.960 > 49 59 Se 0.17988596244225 0.91666666666667 0.96575797798631 78.960 > 49 60 Se 0.67988596244225 0.91666666666667 0.96575797798631 78.960 > 49 61 Se 0.32011403755775 0.08333333333333 0.03424202201369 78.960 > 61 62 Se 0.82011403755775 0.08333333333333 0.03424202201369 78.960 > 61 63 Se 0.32011403755775 0.41666666666667 0.03424202201369 78.960 > 61 64 Se 0.82011403755775 0.41666666666667 0.03424202201369 78.960 > 61 65 Se 0.32011403755775 0.75000000000000 0.03424202201369 78.960 > 61 66 Se 0.82011403755775 0.75000000000000 0.03424202201369 78.960 > 61 67 Se 0.32011403755775 0.08333333333333 0.53424202201369 78.960 > 61 68 Se 0.82011403755775 0.08333333333333 0.53424202201369 78.960 > 61 69 Se 0.32011403755775 0.41666666666667 0.53424202201369 78.960 > 61 70 Se 0.82011403755775 0.41666666666667 0.53424202201369 78.960 > 61 71 Se 0.32011403755775 0.75000000000000 0.53424202201369 78.960 > 61 72 Se 0.82011403755775 0.75000000000000 0.53424202201369 78.960 > 61 73 Se 0.42988596244225 0.25000000000000 0.28424202201369 78.960 > 73 74 Se 0.92988596244225 0.25000000000000 0.28424202201369 78.960 > 73 75 Se 0.42988596244225 0.58333333333333 0.28424202201369 78.960 > 73 76 Se 0.92988596244225 0.58333333333333 0.28424202201369 78.960 > 73 77 Se 0.42988596244225 0.91666666666667 0.28424202201369 78.960 > 73 78 Se 0.92988596244225 0.91666666666667 0.28424202201369 78.960 > 73 79 Se 0.42988596244225 0.25000000000000 0.78424202201369 78.960 > 73 80 Se 0.92988596244225 0.25000000000000 0.78424202201369 78.960 > 73 81 Se 0.42988596244225 0.58333333333333 0.78424202201369 78.960 > 73 82 Se 0.92988596244225 0.58333333333333 0.78424202201369 78.960 > 73 83 Se 0.42988596244225 0.91666666666667 0.78424202201369 78.960 > 73 84 Se 0.92988596244225 0.91666666666667 0.78424202201369 78.960 > 73 85 Se 0.07011403755775 0.08333333333333 0.21575797798631 78.960 > 85 86 Se 0.57011403755775 0.08333333333333 0.21575797798631 78.960 > 85 87 Se 0.07011403755775 0.41666666666667 0.21575797798631 78.960 > 85 88 Se 0.57011403755775 0.41666666666667 0.21575797798631 78.960 > 85 89 Se 0.07011403755775 0.75000000000000 0.21575797798631 78.960 > 85 90 Se 0.57011403755775 0.75000000000000 0.21575797798631 78.960 > 85 91 Se 0.07011403755775 0.08333333333333 0.71575797798631 78.960 > 85 92 Se 0.57011403755775 0.08333333333333 0.71575797798631 78.960 > 85 93 Se 0.07011403755775 0.41666666666667 0.71575797798631 78.960 > 85 94 Se 0.57011403755775 0.41666666666667 0.71575797798631 78.960 > 85 95 Se 0.07011403755775 0.75000000000000 0.71575797798631 78.960 > 85 96 Se 0.57011403755775 0.75000000000000 0.71575797798631 78.960 > 85 97 Th 0.12623989024689 0.08333333333333 0.06274028901358 232.038 > 97 98 Th 0.62623989024689 0.08333333333333 0.06274028901358 232.038 > 97 99 Th 0.12623989024689 0.41666666666667 0.06274028901358 232.038 > 97 100 Th 0.62623989024689 0.41666666666667 0.06274028901358 232.038 > 97 101 Th 0.12623989024689 0.75000000000000 0.06274028901358 232.038 > 97 102 Th 0.62623989024689 0.75000000000000 0.06274028901358 232.038 > 97 103 Th 0.12623989024689 0.08333333333333 0.56274028901358 232.038 > 97 104 Th 0.62623989024689 0.08333333333333 0.56274028901358 232.038 > 97 105 Th 0.12623989024689 0.41666666666667 0.56274028901358 232.038 > 97 106 Th 0.62623989024689 0.41666666666667 0.56274028901358 232.038 > 97 107 Th 0.12623989024689 0.75000000000000 0.56274028901358 232.038 > 97 108 Th 0.62623989024689 0.75000000000000 0.56274028901358 232.038 > 97 109 Th 0.37376010975311 0.25000000000000 0.43725971098642 232.038 > 109 110 Th 0.87376010975311 0.25000000000000 0.43725971098642 232.038 > 109 111 Th 0.37376010975311 0.58333333333333 0.43725971098642 232.038 > 109 112 Th 0.87376010975311 0.58333333333333 0.43725971098642 232.038 > 109 113 Th 0.37376010975311 0.91666666666667 0.43725971098642 232.038 > 109 114 Th 0.87376010975311 0.91666666666667 0.43725971098642 232.038 > 109 115 Th 0.37376010975311 0.25000000000000 0.93725971098642 232.038 > 109 116 Th 0.87376010975311 0.25000000000000 0.93725971098642 232.038 > 109 117 Th 0.37376010975311 0.58333333333333 0.93725971098642 232.038 > 109 118 Th 0.87376010975311 0.58333333333333 0.93725971098642 232.038 > 109 119 Th 0.37376010975311 0.91666666666667 0.93725971098642 232.038 > 109 120 Th 0.87376010975311 0.91666666666667 0.93725971098642 232.038 > 109 121 Th 0.37623989024689 0.08333333333333 0.18725971098642 232.038 > 121 122 Th 0.87623989024689 0.08333333333333 0.18725971098642 232.038 > 121 123 Th 0.37623989024689 0.41666666666667 0.18725971098642 232.038 > 121 124 Th 0.87623989024689 0.41666666666667 0.18725971098642 232.038 > 121 125 Th 0.37623989024689 0.75000000000000 0.18725971098642 232.038 > 121 126 Th 0.87623989024689 0.75000000000000 0.18725971098642 232.038 > 121 127 Th 0.37623989024689 0.08333333333333 0.68725971098642 232.038 > 121 128 Th 0.87623989024689 0.08333333333333 0.68725971098642 232.038 > 121 129 Th 0.37623989024689 0.41666666666667 0.68725971098642 232.038 > 121 130 Th 0.87623989024689 0.41666666666667 0.68725971098642 232.038 > 121 131 Th 0.37623989024689 0.75000000000000 0.68725971098642 232.038 > 121 132 Th 0.87623989024689 0.75000000000000 0.68725971098642 232.038 > 121 133 Th 0.12376010975311 0.25000000000000 0.31274028901358 232.038 > 133 134 Th 0.62376010975311 0.25000000000000 0.31274028901358 232.038 > 133 135 Th 0.12376010975311 0.58333333333333 0.31274028901358 232.038 > 133 136 Th 0.62376010975311 0.58333333333333 0.31274028901358 232.038 > 133 137 Th 0.12376010975311 0.91666666666667 0.31274028901358 232.038 > 133 138 Th 0.62376010975311 0.91666666666667 0.31274028901358 232.038 > 133 139 Th 0.12376010975311 0.25000000000000 0.81274028901358 232.038 > 133 140 Th 0.62376010975311 0.25000000000000 0.81274028901358 232.038 > 133 141 Th 0.12376010975311 0.58333333333333 0.81274028901358 232.038 > 133 142 Th 0.62376010975311 0.58333333333333 0.81274028901358 232.038 > 133 143 Th 0.12376010975311 0.91666666666667 0.81274028901358 232.038 > 133 144 Th 0.62376010975311 0.91666666666667 0.81274028901358 232.038 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6913538 0.0000000 0.0000000 0.0000000 12.0091194 0.0000000 0.0000000 0.0000000 11.7245260 -------------------------- Born effective charges -------------------------- 1 Se -3.0430603 0.0000000 0.1919139 0.0000000 -3.3820854 0.0000000 0.3374734 0.0000000 -2.3945832 2 Se -3.0430603 0.0000000 0.1919139 0.0000000 -3.3820854 0.0000000 0.3374734 0.0000000 -2.3945832 3 Se -3.0430603 0.0000000 -0.1919139 0.0000000 -3.3820854 0.0000000 -0.3374734 0.0000000 -2.3945832 4 Se -3.0430603 0.0000000 -0.1919139 0.0000000 -3.3820854 0.0000000 -0.3374734 0.0000000 -2.3945832 5 Se -2.4070086 0.0000000 0.2269800 0.0000000 -2.4762250 0.0000000 0.2986899 0.0000000 -3.4118765 6 Se -2.4070086 0.0000000 0.2269800 0.0000000 -2.4762250 0.0000000 0.2986899 0.0000000 -3.4118765 7 Se -2.4070086 0.0000000 -0.2269800 0.0000000 -2.4762250 0.0000000 -0.2986899 0.0000000 -3.4118765 8 Se -2.4070086 0.0000000 -0.2269800 0.0000000 -2.4762250 0.0000000 -0.2986899 0.0000000 -3.4118765 9 Th 5.4500689 0.0000000 -0.2283305 0.0000000 5.8583104 0.0000000 -0.5890056 0.0000000 5.8064597 10 Th 5.4500689 0.0000000 -0.2283305 0.0000000 5.8583104 0.0000000 -0.5890056 0.0000000 5.8064597 11 Th 5.4500689 0.0000000 0.2283305 0.0000000 5.8583104 0.0000000 0.5890056 0.0000000 5.8064597 12 Th 5.4500689 0.0000000 0.2283305 0.0000000 5.8583104 0.0000000 0.5890056 0.0000000 5.8064597 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 11 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 307, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency 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 1.254 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 19.383 0.000 0.000) 19.383 0.423 ( 21.825 0.000 0.000) 21.825 0.744 ( 38.751 0.000 0.000) 38.751 1.288 ( 3.377 0.000 0.000) 3.377 1.601 ( -3.104 0.000 0.000) 3.104 1.633 ( -2.231 0.000 0.000) 2.231 1.695 ( -1.027 0.000 0.000) 1.027 1.935 ( -2.162 0.000 0.000) 2.162 2.192 ( -8.515 0.000 0.000) 8.515 2.795 ( -1.603 0.000 0.000) 1.603 2.835 ( 4.417 0.000 0.000) 4.417 3.180 ( -0.657 0.000 0.000) 0.657 3.204 ( -0.591 0.000 0.000) 0.591 3.352 ( 1.174 0.000 0.000) 1.174 3.508 ( -5.888 0.000 0.000) 5.888 3.572 ( -3.787 0.000 0.000) 3.787 3.630 ( -0.865 0.000 0.000) 0.865 3.684 ( -3.383 0.000 0.000) 3.383 3.696 ( -6.596 0.000 0.000) 6.596 3.807 ( 6.523 0.000 0.000) 6.523 3.858 ( 4.462 0.000 0.000) 4.462 4.108 ( -5.772 0.000 0.000) 5.772 4.295 ( 3.142 0.000 0.000) 3.142 4.536 ( 2.509 0.000 0.000) 2.509 4.584 ( -1.548 0.000 0.000) 1.548 4.678 ( -0.090 0.000 0.000) 0.090 4.875 ( -3.083 0.000 0.000) 3.083 5.182 ( -0.876 0.000 0.000) 0.876 5.247 ( 0.662 0.000 0.000) 0.662 5.262 ( 9.390 0.000 0.000) 9.390 5.310 ( -0.186 0.000 0.000) 0.186 5.498 ( 1.950 0.000 0.000) 1.950 5.777 ( -0.065 0.000 0.000) 0.065 5.860 ( 0.204 0.000 0.000) 0.204 5.975 ( -1.731 0.000 0.000) 1.731 6.139 ( -2.831 0.000 0.000) 2.831 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 18.135 0.000 0.000) 18.135 0.816 ( 19.396 0.000 0.000) 19.396 1.372 ( 5.126 0.000 0.000) 5.126 1.445 ( 28.559 0.000 0.000) 28.559 1.517 ( 0.529 0.000 0.000) 0.529 1.562 ( -5.418 0.000 0.000) 5.418 1.661 ( -2.643 0.000 0.000) 2.643 1.888 ( -2.465 0.000 0.000) 2.465 2.017 ( -8.783 0.000 0.000) 8.783 2.744 ( -4.277 0.000 0.000) 4.277 2.919 ( 3.948 0.000 0.000) 3.948 3.167 ( -0.595 0.000 0.000) 0.595 3.189 ( -0.909 0.000 0.000) 0.909 3.322 ( -13.608 0.000 0.000) 13.608 3.385 ( 2.326 0.000 0.000) 2.326 3.488 ( -4.105 0.000 0.000) 4.105 3.568 ( -5.901 0.000 0.000) 5.901 3.604 ( -4.696 0.000 0.000) 4.696 3.639 ( 1.607 0.000 0.000) 1.607 3.940 ( 6.865 0.000 0.000) 6.865 3.946 ( -1.308 0.000 0.000) 1.308 3.975 ( -1.788 0.000 0.000) 1.788 4.356 ( 3.037 0.000 0.000) 3.037 4.539 ( -3.090 0.000 0.000) 3.090 4.591 ( 2.937 0.000 0.000) 2.937 4.675 ( -0.283 0.000 0.000) 0.283 4.882 ( 3.463 0.000 0.000) 3.463 5.152 ( -2.455 0.000 0.000) 2.455 5.263 ( 0.963 0.000 0.000) 0.963 5.304 ( -0.379 0.000 0.000) 0.379 5.425 ( 7.362 0.000 0.000) 7.362 5.540 ( 2.135 0.000 0.000) 2.135 5.777 ( 0.200 0.000 0.000) 0.200 5.861 ( -0.548 0.000 0.000) 0.548 5.938 ( -1.535 0.000 0.000) 1.535 6.070 ( -4.209 0.000 0.000) 4.209 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 15.898 0.000 0.000) 15.898 1.148 ( 15.418 0.000 0.000) 15.418 1.321 ( -12.091 0.000 0.000) 12.091 1.387 ( -8.845 0.000 0.000) 8.845 1.503 ( 4.027 0.000 0.000) 4.027 1.594 ( -4.469 0.000 0.000) 4.469 1.857 ( -0.323 0.000 0.000) 0.323 1.891 ( -4.172 0.000 0.000) 4.172 2.100 ( 30.631 0.000 0.000) 30.631 2.568 ( -16.918 0.000 0.000) 16.918 2.978 ( 2.724 0.000 0.000) 2.724 3.074 ( -9.418 0.000 0.000) 9.418 3.162 ( 0.158 0.000 0.000) 0.158 3.172 ( -0.813 0.000 0.000) 0.813 3.440 ( 3.503 0.000 0.000) 3.503 3.444 ( -0.128 0.000 0.000) 0.128 3.479 ( -3.490 0.000 0.000) 3.490 3.516 ( -4.447 0.000 0.000) 4.447 3.694 ( 4.350 0.000 0.000) 4.350 3.804 ( -7.233 0.000 0.000) 7.233 4.041 ( 3.180 0.000 0.000) 3.180 4.046 ( 2.604 0.000 0.000) 2.604 4.410 ( 2.905 0.000 0.000) 2.905 4.473 ( -3.656 0.000 0.000) 3.656 4.638 ( 1.965 0.000 0.000) 1.965 4.664 ( -0.878 0.000 0.000) 0.878 4.978 ( 5.936 0.000 0.000) 5.936 5.083 ( -4.794 0.000 0.000) 4.794 5.281 ( 0.874 0.000 0.000) 0.874 5.295 ( -0.615 0.000 0.000) 0.615 5.531 ( 3.709 0.000 0.000) 3.709 5.565 ( 0.099 0.000 0.000) 0.099 5.790 ( 1.289 0.000 0.000) 1.289 5.828 ( -2.464 0.000 0.000) 2.464 5.941 ( 1.727 0.000 0.000) 1.727 5.993 ( -3.604 0.000 0.000) 3.604 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 16.660 0.000) 16.660 0.477 ( 0.000 22.016 0.000) 22.016 0.728 ( 0.000 33.468 0.000) 33.468 1.249 ( 0.000 -0.370 0.000) 0.370 1.653 ( 0.000 2.707 0.000) 2.707 1.744 ( 0.000 6.935 0.000) 6.935 1.821 ( 0.000 9.783 0.000) 9.783 1.993 ( 0.000 4.381 0.000) 4.381 2.271 ( 0.000 -1.388 0.000) 1.388 2.495 ( 0.000 3.360 0.000) 3.360 2.692 ( 0.000 -9.546 0.000) 9.546 3.238 ( 0.000 2.843 0.000) 2.843 3.290 ( 0.000 -4.062 0.000) 4.062 3.529 ( 0.000 -3.087 0.000) 3.087 3.540 ( 0.000 -5.424 0.000) 5.424 3.664 ( 0.000 -0.179 0.000) 0.179 3.685 ( 0.000 -3.003 0.000) 3.003 3.733 ( 0.000 -3.091 0.000) 3.091 3.736 ( 0.000 4.316 0.000) 4.316 3.795 ( 0.000 -1.070 0.000) 1.070 3.948 ( 0.000 -2.979 0.000) 2.979 4.133 ( 0.000 0.375 0.000) 0.375 4.181 ( 0.000 1.259 0.000) 1.259 4.185 ( 0.000 -5.519 0.000) 5.519 4.587 ( 0.000 5.529 0.000) 5.529 4.749 ( 0.000 -2.798 0.000) 2.798 4.933 ( 0.000 -12.511 0.000) 12.511 4.982 ( 0.000 3.394 0.000) 3.394 5.159 ( 0.000 -2.897 0.000) 2.897 5.287 ( 0.000 4.087 0.000) 4.087 5.466 ( 0.000 8.573 0.000) 8.573 5.776 ( 0.000 -0.209 0.000) 0.209 5.796 ( 0.000 0.307 0.000) 0.307 5.840 ( 0.000 -1.591 0.000) 1.591 5.967 ( 0.000 -2.388 0.000) 2.388 5.987 ( 0.000 -2.284 0.000) 2.284 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.14 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 10.943 12.986 0.000) 16.981 0.501 ( 13.788 10.840 0.000) 17.538 1.095 ( 27.729 23.475 0.000) 36.331 1.294 ( 4.565 0.634 0.000) 4.609 1.589 ( -4.680 1.593 0.000) 4.943 1.716 ( -3.009 6.236 0.000) 6.924 1.824 ( -0.730 10.449 0.000) 10.475 1.967 ( -2.685 3.801 0.000) 4.653 2.158 ( -8.520 -1.879 0.000) 8.724 2.652 ( 10.218 -2.357 0.000) 10.487 2.692 ( -0.132 -8.408 0.000) 8.409 3.211 ( -2.563 1.256 0.000) 2.854 3.300 ( 0.902 -3.463 0.000) 3.579 3.459 ( -7.869 2.756 0.000) 8.338 3.483 ( -5.101 -2.147 0.000) 5.534 3.576 ( -3.412 -0.421 0.000) 3.438 3.622 ( -4.279 -2.322 0.000) 4.868 3.739 ( -1.418 -0.063 0.000) 1.420 3.740 ( -0.749 6.219 0.000) 6.264 3.826 ( 2.926 -2.129 0.000) 3.619 3.854 ( -0.276 5.719 0.000) 5.725 4.106 ( -6.375 -0.091 0.000) 6.376 4.208 ( 1.539 -6.058 0.000) 6.250 4.282 ( 5.181 -13.550 0.000) 14.506 4.619 ( 2.924 5.491 0.000) 6.221 4.744 ( -0.216 -1.272 0.000) 1.290 4.856 ( -2.462 -3.469 0.000) 4.254 5.093 ( 6.131 -5.336 0.000) 8.128 5.190 ( 2.088 -3.801 0.000) 4.337 5.239 ( -3.573 4.326 0.000) 5.611 5.488 ( 2.253 8.171 0.000) 8.476 5.673 ( -4.497 7.984 0.000) 9.163 5.782 ( -0.083 0.448 0.000) 0.455 5.841 ( 0.047 -1.758 0.000) 1.759 5.954 ( -1.313 -1.987 0.000) 2.382 6.048 ( 0.838 -6.089 0.000) 6.147 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.29 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 15.854 5.706 0.000) 16.849 0.811 ( 19.039 1.751 0.000) 19.119 1.408 ( 6.955 3.095 0.000) 7.613 1.482 ( -5.605 -1.540 0.000) 5.813 1.627 ( -6.476 4.971 0.000) 8.164 1.649 ( 26.348 15.312 0.000) 30.474 1.791 ( -1.024 11.171 0.000) 11.218 1.901 ( -3.853 1.549 0.000) 4.153 1.992 ( -8.236 -1.497 0.000) 8.371 2.679 ( -1.709 -5.362 0.000) 5.627 2.803 ( 5.719 -4.228 0.000) 7.113 3.141 ( -5.656 -2.455 0.000) 6.166 3.310 ( -0.265 1.712 0.000) 1.732 3.347 ( -7.614 2.209 0.000) 7.928 3.381 ( 0.320 2.600 0.000) 2.620 3.520 ( -3.037 2.236 0.000) 3.771 3.552 ( -3.176 0.100 0.000) 3.178 3.665 ( -5.881 3.186 0.000) 6.688 3.713 ( -0.937 5.734 0.000) 5.810 3.893 ( 3.521 -5.203 0.000) 6.282 3.908 ( 4.153 -2.609 0.000) 4.904 3.961 ( -7.955 -0.190 0.000) 7.958 4.246 ( 2.137 -7.698 0.000) 7.989 4.318 ( -0.184 -13.185 0.000) 13.186 4.678 ( 2.934 4.717 0.000) 5.555 4.744 ( 0.125 0.504 0.000) 0.519 4.869 ( 3.449 -1.647 0.000) 3.822 5.152 ( -4.078 0.028 0.000) 4.078 5.183 ( 3.419 -5.672 0.000) 6.623 5.240 ( 1.286 -1.189 0.000) 1.752 5.544 ( 3.314 6.410 0.000) 7.216 5.637 ( -0.405 6.732 0.000) 6.744 5.783 ( 0.262 0.533 0.000) 0.593 5.841 ( -0.203 -1.860 0.000) 1.871 5.924 ( -1.418 -1.230 0.000) 1.877 6.019 ( -3.001 -4.409 0.000) 5.334 ======================= Grid point 10 (8/96) ======================= q-point: ( 0.43 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 14.002 2.285 0.000) 14.187 1.151 ( 15.314 -0.175 0.000) 15.315 1.333 ( -8.994 1.955 0.000) 9.204 1.439 ( -10.413 4.316 0.000) 11.272 1.565 ( 6.094 5.147 0.000) 7.977 1.686 ( -5.710 7.512 0.000) 9.436 1.845 ( -1.314 -0.974 0.000) 1.636 1.868 ( -3.853 -1.616 0.000) 4.178 2.198 ( 25.430 8.737 0.000) 26.889 2.572 ( -12.100 0.346 0.000) 12.105 2.883 ( 3.437 -4.571 0.000) 5.720 2.982 ( -8.410 -4.062 0.000) 9.340 3.274 ( -0.206 6.464 0.000) 6.467 3.295 ( -1.366 7.018 0.000) 7.150 3.433 ( 4.146 0.035 0.000) 4.146 3.482 ( -0.096 2.971 0.000) 2.972 3.497 ( -2.676 0.725 0.000) 2.772 3.545 ( -6.016 3.256 0.000) 6.841 3.728 ( 2.688 2.652 0.000) 3.776 3.815 ( -6.342 0.854 0.000) 6.399 3.959 ( 2.295 -7.719 0.000) 8.053 3.968 ( 1.582 -6.869 0.000) 7.049 4.280 ( 1.385 -8.602 0.000) 8.713 4.302 ( -1.114 -10.632 0.000) 10.690 4.723 ( 1.746 3.670 0.000) 4.064 4.743 ( -0.431 2.194 0.000) 2.236 4.962 ( 5.719 -1.473 0.000) 5.905 5.067 ( -5.076 -1.142 0.000) 5.203 5.229 ( 1.607 -3.740 0.000) 4.071 5.248 ( -0.377 -1.937 0.000) 1.974 5.601 ( 2.423 4.599 0.000) 5.198 5.630 ( -0.736 4.737 0.000) 4.794 5.796 ( 1.169 0.545 0.000) 1.290 5.824 ( -1.538 -0.511 0.000) 1.620 5.918 ( 1.042 -1.877 0.000) 2.147 5.958 ( -2.936 -3.090 0.000) 4.262 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 15.754 0.000) 15.754 0.904 ( 0.000 18.536 0.000) 18.536 1.246 ( 0.000 0.283 0.000) 0.283 1.321 ( 0.000 19.649 0.000) 19.649 1.811 ( 0.000 15.695 0.000) 15.695 1.847 ( 0.000 2.402 0.000) 2.402 2.024 ( 0.000 7.537 0.000) 7.537 2.192 ( 0.000 14.008 0.000) 14.008 2.223 ( 0.000 -3.329 0.000) 3.329 2.463 ( 0.000 -11.739 0.000) 11.739 2.624 ( 0.000 9.301 0.000) 9.301 3.202 ( 0.000 -3.754 0.000) 3.754 3.240 ( 0.000 -3.219 0.000) 3.219 3.402 ( 0.000 -7.101 0.000) 7.101 3.442 ( 0.000 -4.937 0.000) 4.937 3.602 ( 0.000 -4.736 0.000) 4.736 3.665 ( 0.000 0.353 0.000) 0.353 3.665 ( 0.000 -2.977 0.000) 2.977 3.772 ( 0.000 -1.070 0.000) 1.070 3.806 ( 0.000 -0.523 0.000) 0.523 3.899 ( 0.000 1.187 0.000) 1.187 4.061 ( 0.000 -6.032 0.000) 6.032 4.126 ( 0.000 -1.393 0.000) 1.393 4.184 ( 0.000 -1.925 0.000) 1.925 4.682 ( 0.000 -3.329 0.000) 3.329 4.696 ( 0.000 4.597 0.000) 4.597 4.699 ( 0.000 -8.597 0.000) 8.597 5.071 ( 0.000 -5.391 0.000) 5.391 5.084 ( 0.000 5.985 0.000) 5.985 5.390 ( 0.000 5.356 0.000) 5.356 5.605 ( 0.000 4.284 0.000) 4.284 5.766 ( 0.000 -0.886 0.000) 0.886 5.802 ( 0.000 -1.655 0.000) 1.655 5.805 ( 0.000 0.534 0.000) 0.534 5.899 ( 0.000 -3.833 0.000) 3.833 5.921 ( 0.000 -3.882 0.000) 3.882 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.14 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 7.499 13.083 0.000) 15.079 0.848 ( -1.413 17.670 0.000) 17.727 1.314 ( 6.740 1.218 0.000) 6.849 1.462 ( 7.864 8.134 0.000) 11.314 1.799 ( 2.833 19.718 0.000) 19.921 1.805 ( -4.082 1.782 0.000) 4.454 2.014 ( -2.139 4.863 0.000) 5.313 2.124 ( -6.726 9.639 0.000) 11.754 2.157 ( -4.733 3.434 0.000) 5.848 2.502 ( 3.457 -8.134 0.000) 8.838 2.708 ( 6.506 6.901 0.000) 9.485 3.187 ( -4.562 -3.312 0.000) 5.637 3.226 ( 2.453 -3.177 0.000) 4.014 3.408 ( 0.224 -5.480 0.000) 5.485 3.427 ( -1.704 -3.194 0.000) 3.620 3.559 ( -5.042 -0.969 0.000) 5.135 3.595 ( -0.816 -1.008 0.000) 1.296 3.674 ( 0.191 -4.834 0.000) 4.838 3.794 ( 1.788 -1.476 0.000) 2.319 3.837 ( -0.230 4.204 0.000) 4.211 3.945 ( 2.029 0.986 0.000) 2.256 4.060 ( -0.279 -5.694 0.000) 5.700 4.074 ( -3.379 -6.192 0.000) 7.054 4.119 ( -5.902 -1.642 0.000) 6.126 4.672 ( -0.821 -4.519 0.000) 4.593 4.690 ( 0.711 -3.078 0.000) 3.159 4.755 ( 4.098 0.353 0.000) 4.113 5.088 ( 1.296 -5.978 0.000) 6.117 5.105 ( 2.068 4.488 0.000) 4.942 5.340 ( -4.229 5.018 0.000) 6.562 5.617 ( 1.108 3.767 0.000) 3.927 5.768 ( -0.239 1.765 0.000) 1.781 5.793 ( -0.505 0.590 0.000) 0.776 5.797 ( -0.409 -1.984 0.000) 2.026 5.898 ( -0.131 -3.067 0.000) 3.070 5.928 ( 0.080 -5.187 0.000) 5.188 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 9.546 8.805 0.000) 12.987 0.942 ( 10.550 7.872 0.000) 13.164 1.474 ( -3.721 1.044 0.000) 3.865 1.479 ( 10.001 3.068 0.000) 10.460 1.706 ( -6.257 2.135 0.000) 6.612 1.888 ( -4.280 0.461 0.000) 4.305 1.959 ( -9.648 3.132 0.000) 10.144 1.997 ( 1.767 11.041 0.000) 11.181 2.134 ( 8.523 16.616 0.000) 18.674 2.568 ( 2.950 -3.960 0.000) 4.938 2.808 ( 3.595 4.625 0.000) 5.858 3.089 ( -5.885 -1.720 0.000) 6.131 3.288 ( 3.881 -1.653 0.000) 4.219 3.393 ( -1.171 1.765 0.000) 2.118 3.416 ( 1.761 -1.332 0.000) 2.208 3.537 ( 1.204 -1.142 0.000) 1.660 3.566 ( -2.482 0.477 0.000) 2.527 3.656 ( -2.032 -4.919 0.000) 5.322 3.803 ( -3.124 2.501 0.000) 4.002 3.807 ( -0.755 -1.642 0.000) 1.807 3.878 ( -5.714 0.275 0.000) 5.720 3.973 ( -7.620 1.221 0.000) 7.718 4.078 ( 1.154 -8.010 0.000) 8.093 4.082 ( 2.157 -8.544 0.000) 8.812 4.677 ( 1.363 -5.524 0.000) 5.690 4.705 ( 0.759 -3.109 0.000) 3.201 4.839 ( 4.520 0.249 0.000) 4.527 5.092 ( -1.645 -5.585 0.000) 5.822 5.153 ( 2.817 2.379 0.000) 3.687 5.271 ( -2.410 3.504 0.000) 4.253 5.643 ( 1.598 2.656 0.000) 3.100 5.747 ( -1.668 3.232 0.000) 3.637 5.791 ( -0.140 -2.456 0.000) 2.460 5.797 ( 0.404 0.295 0.000) 0.500 5.893 ( -0.394 -1.579 0.000) 1.628 5.913 ( -1.412 -4.733 0.000) 4.939 ======================= Grid point 17 (12/96) ======================= q-point: ( 0.43 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 7.740 1.671 0.000) 7.918 1.138 ( 8.824 -0.586 0.000) 8.844 1.415 ( -0.187 5.138 0.000) 5.142 1.547 ( -10.462 5.901 0.000) 12.011 1.662 ( 7.884 2.411 0.000) 8.244 1.775 ( -5.678 -0.753 0.000) 5.728 1.835 ( -1.027 0.823 0.000) 1.316 1.917 ( -6.675 7.274 0.000) 9.873 2.414 ( 14.400 10.592 0.000) 17.876 2.582 ( -2.847 0.710 0.000) 2.934 2.860 ( 2.964 3.028 0.000) 4.237 2.958 ( -7.277 1.954 0.000) 7.535 3.372 ( 4.892 -0.150 0.000) 4.895 3.403 ( 1.953 5.836 0.000) 6.154 3.460 ( 0.560 1.737 0.000) 1.825 3.492 ( -4.904 -1.507 0.000) 5.130 3.555 ( 1.638 3.512 0.000) 3.875 3.610 ( -2.778 0.363 0.000) 2.802 3.760 ( 0.080 -1.849 0.000) 1.850 3.783 ( -1.330 -5.425 0.000) 5.586 3.807 ( -1.646 -4.642 0.000) 4.925 3.841 ( -5.485 0.423 0.000) 5.501 4.105 ( 1.094 -7.721 0.000) 7.798 4.110 ( 0.606 -7.299 0.000) 7.324 4.706 ( 1.229 -4.978 0.000) 5.128 4.715 ( 0.212 -3.841 0.000) 3.847 4.929 ( 5.068 -1.548 0.000) 5.299 5.025 ( -4.811 -3.455 0.000) 5.923 5.205 ( 2.488 1.493 0.000) 2.901 5.242 ( -1.396 1.601 0.000) 2.124 5.676 ( 1.813 2.007 0.000) 2.705 5.712 ( -1.964 2.504 0.000) 3.182 5.793 ( 0.326 -2.496 0.000) 2.517 5.799 ( -0.190 -1.246 0.000) 1.260 5.886 ( -0.253 -0.745 0.000) 0.787 5.890 ( -0.767 -2.165 0.000) 2.297 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 12.121 0.000) 12.121 1.243 ( 0.000 13.722 0.000) 13.722 1.264 ( 0.000 1.326 0.000) 1.326 1.547 ( 0.000 6.075 0.000) 6.075 1.873 ( 0.000 0.522 0.000) 0.522 2.098 ( 0.000 -0.235 0.000) 0.235 2.122 ( 0.000 -5.515 0.000) 5.515 2.222 ( 0.000 -10.895 0.000) 10.895 2.300 ( 0.000 25.501 0.000) 25.501 2.510 ( 0.000 15.220 0.000) 15.220 2.843 ( 0.000 9.257 0.000) 9.257 3.125 ( 0.000 -6.729 0.000) 6.729 3.164 ( 0.000 1.208 0.000) 1.208 3.272 ( 0.000 -4.593 0.000) 4.593 3.343 ( 0.000 -3.956 0.000) 3.956 3.495 ( 0.000 -5.333 0.000) 5.333 3.599 ( 0.000 -3.772 0.000) 3.772 3.684 ( 0.000 1.573 0.000) 1.573 3.746 ( 0.000 -2.527 0.000) 2.527 3.747 ( 0.000 -1.433 0.000) 1.433 3.940 ( 0.000 -5.623 0.000) 5.623 3.976 ( 0.000 3.781 0.000) 3.781 4.072 ( 0.000 -3.579 0.000) 3.579 4.080 ( 0.000 -7.414 0.000) 7.414 4.607 ( 0.000 -0.542 0.000) 0.542 4.617 ( 0.000 -2.724 0.000) 2.724 4.775 ( 0.000 2.871 0.000) 2.871 4.939 ( 0.000 -7.128 0.000) 7.128 5.215 ( 0.000 6.196 0.000) 6.196 5.499 ( 0.000 4.819 0.000) 4.819 5.631 ( 0.000 -1.522 0.000) 1.522 5.736 ( 0.000 -1.962 0.000) 1.962 5.791 ( 0.000 0.510 0.000) 0.510 5.816 ( 0.000 0.372 0.000) 0.372 5.819 ( 0.000 -3.517 0.000) 3.517 5.832 ( 0.000 -4.318 0.000) 4.318 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.14 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 3.158 10.407 0.000) 10.876 1.175 ( -4.710 13.121 0.000) 13.941 1.342 ( 7.586 1.334 0.000) 7.703 1.575 ( -0.040 4.744 0.000) 4.744 1.820 ( -4.480 0.299 0.000) 4.490 1.948 ( -6.693 -3.250 0.000) 7.441 2.164 ( -7.237 -7.090 0.000) 10.131 2.198 ( 0.607 1.484 0.000) 1.603 2.363 ( 6.179 22.243 0.000) 23.085 2.510 ( 1.263 9.391 0.000) 9.476 2.900 ( 5.125 9.269 0.000) 10.592 3.115 ( -0.876 -2.501 0.000) 2.650 3.176 ( 1.531 -1.181 0.000) 1.934 3.304 ( 2.978 -2.853 0.000) 4.125 3.359 ( 1.392 -2.886 0.000) 3.204 3.519 ( 1.753 -6.406 0.000) 6.641 3.538 ( -7.161 -0.644 0.000) 7.190 3.593 ( -0.649 -3.075 0.000) 3.142 3.760 ( 1.133 -1.638 0.000) 1.992 3.882 ( 6.516 -2.407 0.000) 6.946 3.915 ( -5.228 0.059 0.000) 5.228 3.929 ( -0.989 -6.735 0.000) 6.807 4.037 ( -3.935 1.394 0.000) 4.174 4.047 ( -3.001 -5.474 0.000) 6.243 4.588 ( -1.701 -0.875 0.000) 1.913 4.628 ( 0.886 -2.781 0.000) 2.918 4.801 ( 2.399 1.974 0.000) 3.107 4.944 ( 0.465 -7.652 0.000) 7.666 5.218 ( 0.382 5.630 0.000) 5.643 5.439 ( -5.040 4.287 0.000) 6.617 5.632 ( 0.164 -1.909 0.000) 1.916 5.748 ( 0.266 -3.610 0.000) 3.620 5.777 ( -0.911 -0.196 0.000) 0.932 5.806 ( -0.575 0.427 0.000) 0.716 5.838 ( 1.393 -2.320 0.000) 2.706 5.849 ( 1.282 -1.972 0.000) 2.352 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.29 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 3.863 5.501 0.000) 6.722 1.124 ( -0.264 8.758 0.000) 8.762 1.513 ( -4.481 1.999 0.000) 4.906 1.514 ( 9.301 0.005 0.000) 9.301 1.751 ( -1.947 2.925 0.000) 3.514 1.865 ( -3.524 -0.611 0.000) 3.577 1.964 ( -11.908 -3.185 0.000) 12.327 2.165 ( -3.977 3.783 0.000) 5.489 2.498 ( 7.497 16.943 0.000) 18.528 2.564 ( 3.644 3.966 0.000) 5.386 2.980 ( 2.218 10.700 0.000) 10.927 3.089 ( -2.037 1.696 0.000) 2.651 3.230 ( 4.077 -4.928 0.000) 6.396 3.355 ( 2.406 -1.729 0.000) 2.963 3.410 ( 4.528 -0.579 0.000) 4.565 3.496 ( 3.252 -2.374 0.000) 4.026 3.511 ( -3.051 -5.442 0.000) 6.239 3.572 ( -1.860 -2.141 0.000) 2.836 3.774 ( -0.322 -2.256 0.000) 2.279 3.803 ( -5.145 -3.984 0.000) 6.507 3.898 ( -3.002 -8.015 0.000) 8.558 3.906 ( -7.169 3.419 0.000) 7.943 3.994 ( 2.482 -0.063 0.000) 2.483 3.997 ( -1.088 -1.260 0.000) 1.665 4.564 ( -0.241 -2.712 0.000) 2.723 4.638 ( -0.109 -3.194 0.000) 3.195 4.849 ( 2.430 0.168 0.000) 2.435 4.949 ( -0.236 -7.669 0.000) 7.673 5.233 ( 1.212 4.404 0.000) 4.568 5.348 ( -4.003 3.536 0.000) 5.341 5.639 ( 0.568 -2.743 0.000) 2.801 5.735 ( -1.461 -5.347 0.000) 5.543 5.764 ( -0.390 -0.097 0.000) 0.402 5.789 ( -1.211 1.144 0.000) 1.666 5.863 ( 1.122 -1.324 0.000) 1.735 5.873 ( 1.042 0.070 0.000) 1.044 ======================= Grid point 24 (16/96) ======================= q-point: ( 0.43 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 1.517 -0.117 0.000) 1.522 1.143 ( 1.056 1.208 0.000) 1.605 1.489 ( 3.364 0.405 0.000) 3.388 1.617 ( -4.556 -4.376 0.000) 6.317 1.695 ( 0.418 6.380 0.000) 6.394 1.782 ( -5.196 3.120 0.000) 6.061 1.890 ( 6.341 3.463 0.000) 7.225 2.047 ( -8.167 4.218 0.000) 9.192 2.613 ( 3.586 8.775 0.000) 9.479 2.623 ( 1.973 3.873 0.000) 4.346 3.001 ( 1.193 9.049 0.000) 9.128 3.041 ( -2.701 4.978 0.000) 5.664 3.313 ( 4.824 -5.009 0.000) 6.954 3.418 ( -5.830 -5.095 0.000) 7.742 3.430 ( 4.885 -3.350 0.000) 5.923 3.504 ( -0.889 1.839 0.000) 2.043 3.547 ( 4.922 -2.172 0.000) 5.380 3.597 ( 5.090 -0.711 0.000) 5.139 3.739 ( -3.099 -1.677 0.000) 3.524 3.746 ( -5.752 2.970 0.000) 6.474 3.751 ( -2.044 -3.553 0.000) 4.099 3.807 ( -5.526 -4.580 0.000) 7.178 4.010 ( 1.386 -0.701 0.000) 1.554 4.023 ( 0.304 -0.711 0.000) 0.773 4.584 ( 1.999 -4.892 0.000) 5.285 4.622 ( -1.580 -4.515 0.000) 4.784 4.890 ( 2.042 -2.192 0.000) 2.996 4.929 ( -1.816 -5.336 0.000) 5.636 5.261 ( 1.664 3.261 0.000) 3.661 5.294 ( -1.973 2.887 0.000) 3.497 5.658 ( 1.572 -3.587 0.000) 3.916 5.697 ( -2.342 -4.633 0.000) 5.191 5.762 ( 0.117 0.081 0.000) 0.142 5.769 ( -0.739 0.634 0.000) 0.974 5.879 ( 0.600 -0.301 0.000) 0.671 5.884 ( 0.127 0.374 0.000) 0.395 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 6.962 0.000) 6.962 1.295 ( 0.000 1.361 0.000) 1.361 1.481 ( 0.000 9.362 0.000) 9.362 1.662 ( 0.000 5.447 0.000) 5.447 1.873 ( 0.000 -0.423 0.000) 0.423 1.976 ( 0.000 -7.872 0.000) 7.872 2.021 ( 0.000 -8.005 0.000) 8.005 2.038 ( 0.000 -4.902 0.000) 4.902 2.755 ( 0.000 14.957 0.000) 14.957 2.785 ( 0.000 10.062 0.000) 10.062 2.938 ( 0.000 0.765 0.000) 0.765 2.998 ( 0.000 -4.707 0.000) 4.707 3.255 ( 0.000 4.384 0.000) 4.384 3.275 ( 0.000 7.746 0.000) 7.746 3.307 ( 0.000 0.790 0.000) 0.790 3.398 ( 0.000 -2.873 0.000) 2.873 3.502 ( 0.000 -5.338 0.000) 5.338 3.719 ( 0.000 -0.919 0.000) 0.919 3.725 ( 0.000 1.972 0.000) 1.972 3.738 ( 0.000 1.670 0.000) 1.670 3.817 ( 0.000 -6.432 0.000) 6.432 3.921 ( 0.000 -7.017 0.000) 7.017 3.990 ( 0.000 -3.621 0.000) 3.621 4.019 ( 0.000 0.114 0.000) 0.114 4.575 ( 0.000 -1.239 0.000) 1.239 4.639 ( 0.000 2.915 0.000) 2.915 4.782 ( 0.000 -7.551 0.000) 7.551 4.809 ( 0.000 0.224 0.000) 0.224 5.332 ( 0.000 4.946 0.000) 4.946 5.575 ( 0.000 -3.314 0.000) 3.314 5.579 ( 0.000 2.456 0.000) 2.456 5.686 ( 0.000 -2.717 0.000) 2.717 5.759 ( 0.000 -1.991 0.000) 1.991 5.766 ( 0.000 -1.345 0.000) 1.345 5.799 ( 0.000 -0.098 0.000) 0.098 5.816 ( 0.000 -0.409 0.000) 0.409 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.14 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.268 6.353 0.000) 6.358 1.362 ( 6.251 0.433 0.000) 6.266 1.395 ( -6.523 8.294 0.000) 10.552 1.674 ( -3.888 4.008 0.000) 5.584 1.828 ( -2.903 0.345 0.000) 2.924 1.861 ( -2.140 -3.734 0.000) 4.304 1.988 ( -4.520 -8.070 0.000) 9.249 2.145 ( 4.307 -5.170 0.000) 6.729 2.719 ( -2.894 9.146 0.000) 9.593 2.776 ( 2.033 14.300 0.000) 14.444 2.989 ( 5.168 -0.344 0.000) 5.179 3.107 ( 6.402 1.266 0.000) 6.526 3.219 ( -2.158 5.184 0.000) 5.615 3.322 ( 0.816 -1.050 0.000) 1.330 3.332 ( 3.981 5.088 0.000) 6.461 3.376 ( 0.138 -5.390 0.000) 5.392 3.512 ( 0.612 -4.754 0.000) 4.793 3.561 ( -8.641 3.184 0.000) 9.209 3.721 ( -1.764 -3.612 0.000) 4.020 3.780 ( -1.303 -5.637 0.000) 5.786 3.796 ( -4.188 -4.773 0.000) 6.350 3.931 ( 0.379 -4.968 0.000) 4.983 3.942 ( 2.762 2.353 0.000) 3.629 4.072 ( 0.013 0.903 0.000) 0.903 4.576 ( 0.204 -2.025 0.000) 2.035 4.624 ( -1.520 3.470 0.000) 3.788 4.778 ( -0.280 -7.975 0.000) 7.980 4.820 ( 1.018 -0.272 0.000) 1.053 5.327 ( -0.414 4.742 0.000) 4.760 5.513 ( -5.463 2.679 0.000) 6.085 5.571 ( -0.377 -3.468 0.000) 3.489 5.656 ( -1.951 -4.337 0.000) 4.756 5.767 ( 0.083 -0.503 0.000) 0.510 5.807 ( 1.973 -0.264 0.000) 1.991 5.809 ( 1.073 -0.810 0.000) 1.345 5.828 ( 1.780 -0.510 0.000) 1.851 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.29 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -1.912 3.298 0.000) 3.812 1.278 ( -5.586 6.091 0.000) 8.265 1.481 ( 4.506 -3.323 0.000) 5.599 1.525 ( -8.183 -1.203 0.000) 8.271 1.818 ( 1.334 2.753 0.000) 3.060 1.877 ( -3.794 -3.263 0.000) 5.004 1.890 ( 1.919 3.021 0.000) 3.579 2.169 ( -1.705 -2.705 0.000) 3.197 2.713 ( 1.706 9.705 0.000) 9.853 2.813 ( 1.245 12.519 0.000) 12.580 3.109 ( 6.063 -3.852 0.000) 7.183 3.151 ( -1.064 3.879 0.000) 4.022 3.185 ( -0.461 5.428 0.000) 5.448 3.342 ( 1.720 -5.542 0.000) 5.803 3.362 ( -2.598 1.652 0.000) 3.079 3.428 ( 3.318 -2.516 0.000) 4.164 3.478 ( 2.099 1.958 0.000) 2.871 3.512 ( -1.034 -3.839 0.000) 3.976 3.667 ( -1.700 -9.397 0.000) 9.550 3.699 ( -3.837 -4.837 0.000) 6.174 3.778 ( -0.372 -1.331 0.000) 1.382 3.938 ( 0.993 -3.576 0.000) 3.711 3.982 ( -4.281 3.223 0.000) 5.359 4.028 ( -0.162 2.187 0.000) 2.193 4.573 ( -0.784 -2.681 0.000) 2.794 4.589 ( -1.982 4.094 0.000) 4.548 4.785 ( 1.200 -7.760 0.000) 7.852 4.837 ( 0.490 -1.463 0.000) 1.543 5.323 ( 0.057 4.131 0.000) 4.132 5.415 ( -4.400 2.835 0.000) 5.234 5.564 ( -0.200 -3.893 0.000) 3.898 5.621 ( -1.764 -5.082 0.000) 5.380 5.769 ( 0.144 0.422 0.000) 0.446 5.811 ( -0.666 0.934 0.000) 1.147 5.836 ( 1.625 -1.280 0.000) 2.068 5.869 ( 1.546 -0.584 0.000) 1.653 ======================= Grid point 31 (20/96) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.119 1.115 0.000) 1.121 1.185 ( -4.077 2.622 0.000) 4.847 1.435 ( -0.668 -4.385 0.000) 4.435 1.479 ( -3.626 -7.754 0.000) 8.560 1.832 ( 2.895 6.000 0.000) 6.662 1.890 ( -2.030 5.902 0.000) 6.242 1.952 ( 7.428 2.187 0.000) 7.744 2.090 ( -6.308 0.102 0.000) 6.309 2.759 ( 2.775 9.159 0.000) 9.570 2.807 ( -1.834 9.963 0.000) 10.131 3.126 ( -0.709 2.408 0.000) 2.510 3.132 ( -1.046 0.520 0.000) 1.168 3.258 ( 4.852 2.144 0.000) 5.304 3.333 ( -2.934 -2.341 0.000) 3.753 3.352 ( 3.128 -4.097 0.000) 5.155 3.432 ( -3.728 -5.383 0.000) 6.548 3.532 ( 3.697 -3.067 0.000) 4.803 3.540 ( 2.645 -3.008 0.000) 4.006 3.657 ( 0.055 -5.651 0.000) 5.652 3.665 ( -0.392 -3.984 0.000) 4.003 3.763 ( -0.117 1.636 0.000) 1.640 3.837 ( -7.821 4.447 0.000) 8.997 3.984 ( 3.391 -3.008 0.000) 4.533 4.032 ( -1.131 -0.057 0.000) 1.133 4.554 ( -0.760 -1.130 0.000) 1.362 4.557 ( -1.102 2.482 0.000) 2.716 4.814 ( 1.524 -5.543 0.000) 5.748 4.835 ( -0.653 -3.148 0.000) 3.215 5.330 ( 0.758 3.327 0.000) 3.412 5.355 ( -2.018 2.932 0.000) 3.560 5.568 ( 0.702 -4.468 0.000) 4.523 5.590 ( -1.473 -5.017 0.000) 5.228 5.775 ( 0.611 1.008 0.000) 1.179 5.792 ( -1.085 1.305 0.000) 1.697 5.865 ( 1.308 -1.080 0.000) 1.696 5.881 ( -0.233 -0.738 0.000) 0.774 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 2.830 0.000) 2.830 1.310 ( 0.000 -0.098 0.000) 0.098 1.651 ( 0.000 7.415 0.000) 7.415 1.781 ( 0.000 5.508 0.000) 5.508 1.810 ( 0.000 -7.200 0.000) 7.200 1.864 ( 0.000 0.013 0.000) 0.013 1.898 ( 0.000 -3.653 0.000) 3.653 1.915 ( 0.000 -6.385 0.000) 6.385 2.907 ( 0.000 2.312 0.000) 2.312 2.911 ( 0.000 2.508 0.000) 2.508 2.932 ( 0.000 -0.728 0.000) 0.728 2.938 ( 0.000 -1.314 0.000) 1.314 3.323 ( 0.000 1.177 0.000) 1.177 3.390 ( 0.000 -4.891 0.000) 4.891 3.413 ( 0.000 6.323 0.000) 6.323 3.417 ( 0.000 4.820 0.000) 4.820 3.461 ( 0.000 8.068 0.000) 8.068 3.646 ( 0.000 -8.358 0.000) 8.358 3.737 ( 0.000 1.292 0.000) 1.292 3.749 ( 0.000 0.736 0.000) 0.736 3.771 ( 0.000 0.064 0.000) 0.064 3.800 ( 0.000 -4.485 0.000) 4.485 3.956 ( 0.000 0.644 0.000) 0.644 3.991 ( 0.000 -2.117 0.000) 2.117 4.571 ( 0.000 1.224 0.000) 1.224 4.641 ( 0.000 -5.462 0.000) 5.462 4.712 ( 0.000 3.754 0.000) 3.754 4.782 ( 0.000 -2.614 0.000) 2.614 5.424 ( 0.000 3.942 0.000) 3.942 5.502 ( 0.000 -3.610 0.000) 3.610 5.603 ( 0.000 0.614 0.000) 0.614 5.631 ( 0.000 -2.200 0.000) 2.200 5.761 ( 0.000 1.585 0.000) 1.585 5.762 ( 0.000 0.780 0.000) 0.780 5.785 ( 0.000 -1.098 0.000) 1.098 5.797 ( 0.000 -1.456 0.000) 1.456 ======================= Grid point 36 (22/96) ======================= q-point: ( 0.14 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 0.029 3.825 0.000) 3.826 1.351 ( 3.269 -1.740 0.000) 3.703 1.543 ( -7.996 6.253 0.000) 10.151 1.663 ( -10.054 -4.786 0.000) 11.135 1.832 ( -1.596 0.260 0.000) 1.617 1.863 ( -3.001 -3.478 0.000) 4.593 1.879 ( 6.173 5.262 0.000) 8.112 2.013 ( 5.492 -6.881 0.000) 8.804 2.897 ( 1.673 8.385 0.000) 8.550 2.932 ( 2.534 2.717 0.000) 3.715 2.967 ( 3.486 -1.223 0.000) 3.694 3.066 ( 8.730 -6.731 0.000) 11.023 3.304 ( -2.532 2.861 0.000) 3.821 3.359 ( -4.284 6.621 0.000) 7.886 3.392 ( -0.131 -1.242 0.000) 1.249 3.416 ( -2.102 1.525 0.000) 2.597 3.428 ( -0.880 1.451 0.000) 1.697 3.563 ( -6.511 -8.531 0.000) 10.732 3.644 ( -6.360 3.841 0.000) 7.430 3.710 ( -5.619 -2.995 0.000) 6.367 3.770 ( 2.384 2.185 0.000) 3.234 3.838 ( 2.230 -4.017 0.000) 4.595 4.004 ( 4.119 3.044 0.000) 5.121 4.058 ( 2.760 -1.995 0.000) 3.405 4.559 ( -0.921 0.873 0.000) 1.269 4.629 ( -0.839 -5.728 0.000) 5.789 4.708 ( -0.432 4.234 0.000) 4.256 4.786 ( 0.277 -2.909 0.000) 2.922 5.417 ( -0.607 3.959 0.000) 4.006 5.496 ( -0.571 -3.647 0.000) 3.692 5.552 ( -4.536 1.298 0.000) 4.718 5.585 ( -3.126 -2.295 0.000) 3.879 5.769 ( 0.633 0.696 0.000) 0.940 5.790 ( 0.555 -1.086 0.000) 1.220 5.806 ( 2.755 0.309 0.000) 2.772 5.817 ( 1.714 -0.612 0.000) 1.820 ======================= Grid point 37 (23/96) ======================= q-point: ( 0.29 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -3.745 4.767 0.000) 6.062 1.373 ( -1.900 -6.314 0.000) 6.594 1.388 ( -8.090 4.571 0.000) 9.292 1.472 ( -9.360 -3.476 0.000) 9.984 1.847 ( 2.565 0.867 0.000) 2.707 1.860 ( 4.658 0.065 0.000) 4.658 1.975 ( 3.449 4.752 0.000) 5.872 2.081 ( 1.401 -5.110 0.000) 5.299 2.947 ( 2.641 12.020 0.000) 12.306 2.989 ( 2.867 4.390 0.000) 5.243 3.049 ( 4.556 -2.209 0.000) 5.063 3.173 ( -0.687 -7.768 0.000) 7.799 3.266 ( 1.810 4.032 0.000) 4.419 3.267 ( -4.231 4.660 0.000) 6.295 3.366 ( -4.873 -3.008 0.000) 5.727 3.393 ( -2.743 -4.811 0.000) 5.538 3.411 ( 2.822 -1.518 0.000) 3.204 3.476 ( -0.315 -6.458 0.000) 6.465 3.566 ( -2.167 4.688 0.000) 5.165 3.629 ( -2.665 -1.971 0.000) 3.315 3.801 ( 0.964 2.645 0.000) 2.815 3.866 ( 1.121 -3.316 0.000) 3.501 4.033 ( -3.473 1.648 0.000) 3.844 4.053 ( -1.568 -0.075 0.000) 1.570 4.553 ( 0.666 1.453 0.000) 1.598 4.637 ( 2.149 -6.048 0.000) 6.418 4.692 ( -1.439 5.105 0.000) 5.304 4.785 ( -0.661 -3.554 0.000) 3.615 5.405 ( -0.535 3.804 0.000) 3.841 5.470 ( -3.690 2.588 0.000) 4.507 5.484 ( -0.594 -3.774 0.000) 3.820 5.531 ( -2.457 -3.477 0.000) 4.257 5.783 ( 0.846 0.979 0.000) 1.294 5.808 ( 1.350 -1.346 0.000) 1.906 5.830 ( 0.256 0.966 0.000) 1.000 5.851 ( 1.177 -1.028 0.000) 1.562 ======================= Grid point 38 (24/96) ======================= q-point: ( 0.43 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -0.580 4.209 0.000) 4.249 1.251 ( -5.741 3.664 0.000) 6.811 1.319 ( -2.028 -7.069 0.000) 7.354 1.337 ( -4.281 -4.597 0.000) 6.282 1.933 ( 4.996 3.478 0.000) 6.088 1.973 ( 6.138 -0.333 0.000) 6.147 1.997 ( -1.243 4.141 0.000) 4.324 2.064 ( -3.068 -2.311 0.000) 3.841 2.982 ( 1.326 10.909 0.000) 10.989 3.008 ( -1.051 8.216 0.000) 8.283 3.109 ( 1.685 -1.745 0.000) 2.426 3.134 ( -1.574 -2.247 0.000) 2.744 3.251 ( 2.450 -1.095 0.000) 2.683 3.293 ( -0.312 -1.947 0.000) 1.972 3.299 ( -1.231 -3.158 0.000) 3.390 3.321 ( -3.406 -4.418 0.000) 5.579 3.478 ( 3.133 -0.311 0.000) 3.148 3.528 ( -2.207 2.291 0.000) 3.181 3.533 ( 4.272 -5.090 0.000) 6.645 3.592 ( -1.986 -3.154 0.000) 3.727 3.827 ( 2.657 3.616 0.000) 4.488 3.905 ( 3.535 -3.888 0.000) 5.255 3.919 ( -6.574 3.524 0.000) 7.459 3.992 ( -4.794 -3.341 0.000) 5.843 4.590 ( 3.000 4.120 0.000) 5.097 4.650 ( -2.948 5.376 0.000) 6.132 4.697 ( 3.579 -5.612 0.000) 6.656 4.756 ( -2.411 -4.490 0.000) 5.096 5.401 ( 0.246 3.514 0.000) 3.523 5.419 ( -1.720 3.284 0.000) 3.708 5.479 ( 0.251 -3.982 0.000) 3.990 5.495 ( -1.374 -4.050 0.000) 4.276 5.802 ( 1.127 1.515 0.000) 1.888 5.823 ( -0.905 1.589 0.000) 1.829 5.836 ( 1.418 -1.625 0.000) 2.157 5.856 ( -0.557 -1.519 0.000) 1.618 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 0.000 16.371) 16.371 0.365 ( 0.000 0.000 19.752) 19.752 0.747 ( 0.000 0.000 39.667) 39.667 1.206 ( 0.000 0.000 -5.189) 5.189 1.657 ( 0.000 0.000 0.381) 0.381 1.665 ( 0.000 0.000 -1.718) 1.718 1.700 ( 0.000 0.000 -0.436) 0.436 1.867 ( 0.000 0.000 -6.148) 6.148 2.428 ( 0.000 0.000 -3.726) 3.726 2.521 ( 0.000 0.000 17.330) 17.330 2.765 ( 0.000 0.000 -5.538) 5.538 3.194 ( 0.000 0.000 0.706) 0.706 3.213 ( 0.000 0.000 0.278) 0.278 3.372 ( 0.000 0.000 3.331) 3.331 3.556 ( 0.000 0.000 -4.320) 4.320 3.583 ( 0.000 0.000 -8.665) 8.665 3.673 ( 0.000 0.000 1.013) 1.013 3.699 ( 0.000 0.000 -2.069) 2.069 3.746 ( 0.000 0.000 -6.459) 6.459 3.819 ( 0.000 0.000 3.342) 3.342 3.882 ( 0.000 0.000 2.544) 2.544 3.929 ( 0.000 0.000 -4.963) 4.963 4.271 ( 0.000 0.000 1.561) 1.561 4.512 ( 0.000 0.000 -1.705) 1.705 4.524 ( 0.000 0.000 1.504) 1.504 4.670 ( 0.000 0.000 -0.909) 0.909 4.802 ( 0.000 0.000 1.727) 1.727 4.959 ( 0.000 0.000 1.443) 1.443 5.085 ( 0.000 0.000 -6.318) 6.318 5.210 ( 0.000 0.000 -0.674) 0.674 5.248 ( 0.000 0.000 0.797) 0.797 5.310 ( 0.000 0.000 -0.210) 0.210 5.803 ( 0.000 0.000 2.365) 2.365 5.894 ( 0.000 0.000 -3.317) 3.317 6.185 ( 0.000 0.000 11.010) 11.010 6.824 ( 0.000 0.000 -3.521) 3.521 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 17.378 0.000 9.228) 19.676 0.552 ( 15.144 0.000 14.010) 20.630 1.031 ( 26.032 0.000 27.408) 37.801 1.244 ( 3.844 0.000 -4.676) 6.053 1.638 ( -2.154 0.000 0.453) 2.201 1.649 ( -1.609 0.000 0.172) 1.618 1.690 ( -1.105 0.000 -0.514) 1.218 1.813 ( -3.945 0.000 -5.361) 6.656 2.293 ( -8.161 0.000 6.386) 10.362 2.722 ( 7.938 0.000 -3.557) 8.699 2.791 ( 2.031 0.000 -2.497) 3.218 3.191 ( -0.353 0.000 1.006) 1.066 3.208 ( -0.452 0.000 0.409) 0.609 3.377 ( 0.572 0.000 2.734) 2.794 3.441 ( -7.775 0.000 -5.027) 9.259 3.575 ( -4.324 0.000 -1.655) 4.630 3.601 ( -1.948 0.000 -6.767) 7.042 3.667 ( -3.160 0.000 -1.818) 3.646 3.722 ( -2.925 0.000 3.348) 4.446 3.818 ( 3.803 0.000 -1.212) 3.992 3.840 ( 0.582 0.000 1.167) 1.304 4.066 ( -0.783 0.000 -4.771) 4.834 4.302 ( 3.471 0.000 1.192) 3.670 4.511 ( -1.047 0.000 -5.738) 5.833 4.548 ( 2.295 0.000 1.263) 2.619 4.671 ( 0.072 0.000 -0.736) 0.740 4.858 ( -1.763 0.000 -0.781) 1.928 5.015 ( 9.456 0.000 -10.109) 13.842 5.160 ( 5.735 0.000 -4.515) 7.299 5.253 ( 0.544 0.000 0.676) 0.867 5.280 ( 6.345 0.000 -4.161) 7.588 5.308 ( -0.188 0.000 -0.209) 0.281 5.810 ( 0.884 0.000 3.087) 3.211 5.897 ( 0.380 0.000 -1.603) 1.647 6.143 ( -4.050 0.000 11.543) 12.233 6.519 ( -18.606 0.000 15.341) 24.115 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 16.629 0.000 11.605) 20.278 0.862 ( 17.847 0.000 4.746) 18.467 1.340 ( 5.825 0.000 -3.466) 6.779 1.569 ( -5.251 0.000 0.719) 5.300 1.577 ( 10.841 0.000 11.983) 16.159 1.609 ( 14.992 0.000 10.431) 18.263 1.654 ( -2.816 0.000 -0.762) 2.917 1.751 ( -1.261 0.000 -9.220) 9.306 2.117 ( -10.106 0.000 5.828) 11.666 2.754 ( -2.927 0.000 0.611) 2.990 2.865 ( 4.732 0.000 -4.300) 6.394 3.183 ( -0.421 0.000 1.500) 1.558 3.197 ( -0.633 0.000 0.832) 1.045 3.267 ( -11.550 0.000 -5.571) 12.823 3.397 ( 1.617 0.000 1.380) 2.125 3.490 ( -3.711 0.000 0.098) 3.713 3.549 ( -3.851 0.000 -2.429) 4.553 3.592 ( -4.434 0.000 -1.309) 4.623 3.680 ( -0.637 0.000 2.570) 2.647 3.862 ( 2.754 0.000 -4.341) 5.141 3.923 ( 4.130 0.000 -4.420) 6.049 3.972 ( -5.965 0.000 -0.175) 5.968 4.366 ( 2.856 0.000 0.869) 2.985 4.480 ( -1.997 0.000 -5.637) 5.980 4.598 ( 2.719 0.000 0.811) 2.837 4.672 ( -0.068 0.000 -0.339) 0.346 4.865 ( 2.920 0.000 -1.314) 3.202 5.089 ( -0.266 0.000 -6.428) 6.433 5.267 ( 0.801 0.000 0.390) 0.890 5.301 ( 7.132 0.000 -8.489) 11.087 5.302 ( -0.362 0.000 -0.189) 0.409 5.386 ( 4.013 0.000 -8.629) 9.517 5.844 ( 2.809 0.000 5.561) 6.230 5.910 ( 1.023 0.000 2.207) 2.433 6.057 ( -4.328 0.000 10.237) 11.114 6.260 ( -10.197 0.000 13.136) 16.629 ======================= Grid point 80 (28/96) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 15.228 0.000 10.641) 18.577 1.172 ( 14.553 0.000 2.543) 14.773 1.393 ( -6.649 0.000 0.338) 6.658 1.423 ( -11.728 0.000 10.147) 15.509 1.490 ( 2.843 0.000 -1.174) 3.076 1.582 ( -4.763 0.000 -1.236) 4.921 1.790 ( 5.171 0.000 -4.964) 7.168 1.929 ( -9.137 0.000 1.649) 9.285 2.168 ( 28.024 0.000 7.518) 29.015 2.600 ( -15.537 0.000 3.408) 15.907 2.942 ( 3.737 0.000 -3.534) 5.144 3.047 ( -8.962 0.000 -3.109) 9.486 3.179 ( 0.080 0.000 1.633) 1.635 3.186 ( -0.569 0.000 1.361) 1.475 3.441 ( 3.006 0.000 0.108) 3.008 3.450 ( -0.162 0.000 0.547) 0.570 3.480 ( -2.983 0.000 0.052) 2.983 3.509 ( -4.135 0.000 -0.726) 4.199 3.709 ( 3.560 0.000 0.767) 3.642 3.808 ( -6.460 0.000 -0.386) 6.472 3.954 ( 3.275 0.000 -6.805) 7.553 3.986 ( 0.555 0.000 -6.211) 6.236 4.409 ( 1.825 0.000 -0.410) 1.870 4.443 ( -1.833 0.000 -3.002) 3.517 4.642 ( 1.794 0.000 0.422) 1.843 4.665 ( -0.694 0.000 0.070) 0.697 4.950 ( 5.360 0.000 -2.826) 6.059 5.044 ( -4.070 0.000 -4.210) 5.855 5.282 ( 0.744 0.000 0.094) 0.750 5.294 ( -0.550 0.000 -0.104) 0.560 5.399 ( 3.237 0.000 -8.773) 9.351 5.426 ( 0.323 0.000 -9.415) 9.421 5.905 ( 2.817 0.000 7.570) 8.077 5.932 ( 0.490 0.000 8.028) 8.043 6.008 ( 0.644 0.000 5.740) 5.776 6.097 ( -7.209 0.000 8.866) 11.427 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 12.659 11.078) 16.822 0.591 ( 0.000 16.870 11.146) 20.219 1.022 ( 0.000 22.257 26.954) 34.956 1.207 ( 0.000 0.220 -4.537) 4.543 1.609 ( 0.000 -1.095 -3.179) 3.363 1.817 ( 0.000 9.768 -0.434) 9.778 1.834 ( 0.000 8.687 -8.274) 11.997 1.863 ( 0.000 4.191 6.602) 7.820 2.459 ( 0.000 3.223 -3.851) 5.022 2.462 ( 0.000 -2.034 15.375) 15.509 2.665 ( 0.000 -8.343 -3.474) 9.037 3.228 ( 0.000 1.303 -0.884) 1.575 3.320 ( 0.000 -3.694 2.734) 4.595 3.429 ( 0.000 4.632 -7.720) 9.003 3.500 ( 0.000 -4.890 -3.675) 6.117 3.602 ( 0.000 1.039 -9.268) 9.326 3.668 ( 0.000 -1.491 -0.238) 1.510 3.673 ( 0.000 -1.311 -0.563) 1.427 3.755 ( 0.000 0.882 -4.190) 4.282 3.806 ( 0.000 -1.250 2.269) 2.591 3.906 ( 0.000 -1.584 -3.402) 3.752 3.974 ( 0.000 6.497 -4.567) 7.941 4.176 ( 0.000 -7.012 -0.382) 7.022 4.295 ( 0.000 -7.656 2.632) 8.096 4.602 ( 0.000 5.229 1.730) 5.508 4.768 ( 0.000 -2.728 1.750) 3.241 4.859 ( 0.000 -6.311 -6.206) 8.851 4.994 ( 0.000 3.350 1.312) 3.598 5.144 ( 0.000 -0.033 -5.114) 5.114 5.211 ( 0.000 12.386 -12.545) 17.630 5.299 ( 0.000 4.409 1.220) 4.574 5.446 ( 0.000 8.460 -2.037) 8.702 5.807 ( 0.000 0.317 2.235) 2.258 5.882 ( 0.000 -1.171 -2.795) 3.031 6.142 ( 0.000 -3.904 10.000) 10.735 6.449 ( 0.000 -20.823 16.951) 26.850 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.14 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 11.352 8.169 9.043) 16.655 0.681 ( 9.921 10.367 13.512) 19.710 1.253 ( 6.116 1.868 -2.702) 6.943 1.276 ( 20.908 18.106 17.189) 32.564 1.587 ( -1.929 -1.919 -1.223) 2.984 1.778 ( -3.869 7.731 3.834) 9.457 1.810 ( -2.322 5.935 -9.134) 11.138 1.840 ( -2.139 8.720 2.727) 9.383 2.287 ( -9.094 -0.141 7.261) 11.638 2.653 ( 9.214 -2.020 1.463) 9.546 2.676 ( 0.966 -7.611 -2.250) 7.995 3.215 ( -1.372 0.994 0.163) 1.702 3.312 ( -1.047 -3.517 0.787) 3.753 3.403 ( -3.082 4.866 -4.264) 7.166 3.424 ( -6.185 -1.531 -4.665) 7.896 3.584 ( -4.130 -0.136 -0.425) 4.154 3.597 ( -1.695 -0.362 -4.456) 4.782 3.644 ( -1.161 -0.757 -4.403) 4.616 3.776 ( -1.270 3.104 -0.858) 3.462 3.809 ( 2.298 -0.371 0.282) 2.344 3.862 ( -0.697 2.511 0.438) 2.643 4.054 ( -0.574 -1.188 -5.165) 5.331 4.200 ( 2.489 -7.398 -0.197) 7.808 4.279 ( -0.278 -11.122 -0.440) 11.134 4.635 ( 2.727 5.152 1.726) 6.079 4.751 ( -1.118 -0.436 0.371) 1.256 4.823 ( -1.760 -4.211 -2.797) 5.353 5.070 ( 5.808 -0.598 -2.239) 6.253 5.151 ( -1.609 3.230 -7.930) 8.713 5.200 ( 1.759 -0.122 -1.135) 2.097 5.370 ( 5.090 8.120 -6.682) 11.683 5.459 ( 1.261 8.076 -2.636) 8.588 5.813 ( 0.765 0.195 2.760) 2.871 5.886 ( 0.442 -1.081 -1.291) 1.741 6.107 ( -3.442 -3.336 10.499) 11.541 6.340 ( -8.674 -12.800 16.256) 22.435 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.29 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 17.579 1.702 5.673) 18.550 0.921 ( 14.178 5.402 11.624) 19.113 1.374 ( 7.036 2.732 -3.369) 8.266 1.540 ( -3.270 -2.285 4.058) 5.691 1.664 ( -4.216 6.586 4.927) 9.242 1.724 ( 9.566 7.602 3.013) 12.585 1.766 ( -1.918 3.704 -4.956) 6.478 1.814 ( 9.807 14.258 3.880) 17.735 2.100 ( -10.514 -1.197 5.846) 12.090 2.682 ( -0.809 -5.469 0.431) 5.545 2.795 ( 5.743 -2.945 -0.908) 6.518 3.163 ( -5.546 -2.198 2.128) 6.334 3.274 ( -4.852 0.526 -6.042) 7.767 3.292 ( -2.513 3.201 -2.629) 4.845 3.391 ( 0.807 1.694 0.915) 2.087 3.516 ( -3.109 1.498 -0.469) 3.483 3.551 ( -2.813 0.408 -0.609) 2.907 3.621 ( -2.619 1.514 -4.683) 5.575 3.732 ( -1.730 4.198 1.103) 4.673 3.858 ( 0.757 -1.287 -1.847) 2.375 3.878 ( 3.212 -2.794 -3.290) 5.381 3.965 ( -6.396 -0.403 -0.176) 6.411 4.244 ( 1.994 -8.954 -0.164) 9.175 4.288 ( 0.406 -11.844 -2.793) 12.176 4.685 ( 2.286 4.137 1.060) 4.844 4.737 ( -0.368 1.100 -0.882) 1.457 4.834 ( 2.968 -2.523 -3.038) 4.940 5.094 ( -3.268 1.213 -6.274) 7.178 5.174 ( 4.037 -3.881 -0.557) 5.627 5.242 ( 1.743 -1.733 -0.077) 2.459 5.451 ( 3.259 7.278 -8.952) 11.988 5.487 ( 1.487 6.600 -4.571) 8.165 5.843 ( 2.591 -0.160 4.684) 5.355 5.899 ( 1.000 -1.021 2.006) 2.464 6.033 ( -3.835 -2.172 9.426) 10.405 6.183 ( -7.650 -6.564 11.988) 15.663 ======================= Grid point 87 (32/96) ======================= q-point: ( 0.43 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 13.438 0.737 7.078) 15.206 1.203 ( 15.344 2.190 6.980) 16.999 1.397 ( -7.592 0.438 5.039) 9.123 1.480 ( -10.599 5.176 5.454) 12.995 1.554 ( 5.296 5.334 -0.997) 7.583 1.677 ( -6.070 7.848 -0.906) 9.963 1.774 ( 4.262 -1.009 -4.845) 6.532 1.906 ( -9.168 -1.861 1.340) 9.450 2.252 ( 23.281 7.475 5.883) 25.149 2.592 ( -10.864 -0.402 2.301) 11.113 2.883 ( 4.112 -3.294 -0.362) 5.281 2.994 ( -8.856 -2.814 0.644) 9.315 3.237 ( 0.741 4.162 -3.158) 5.277 3.266 ( -1.581 5.372 -2.642) 6.192 3.431 ( 3.084 -0.543 -0.185) 3.137 3.484 ( -0.246 1.918 0.125) 1.938 3.496 ( -2.271 0.924 -0.436) 2.490 3.543 ( -4.557 3.415 -0.403) 5.709 3.738 ( 2.386 2.328 0.314) 3.348 3.816 ( -5.326 0.455 -0.837) 5.410 3.909 ( 1.629 -3.900 -3.873) 5.732 3.926 ( 0.425 -5.095 -3.553) 6.227 4.273 ( 1.116 -9.649 -0.836) 9.750 4.287 ( -0.396 -10.391 -1.533) 10.511 4.718 ( 1.237 3.013 -0.125) 3.259 4.732 ( -0.347 2.023 -0.916) 2.248 4.918 ( 5.282 -2.114 -4.302) 7.133 5.016 ( -4.821 -1.361 -5.185) 7.210 5.232 ( 2.142 -2.596 0.409) 3.390 5.256 ( -0.299 -1.477 0.626) 1.632 5.495 ( 1.391 5.820 -8.125) 10.091 5.505 ( 0.272 5.517 -6.632) 8.631 5.903 ( 2.908 -0.207 6.521) 7.143 5.924 ( 1.248 -0.902 7.128) 7.292 5.980 ( -0.625 -2.400 5.500) 6.033 6.050 ( -6.234 -4.209 8.248) 11.162 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 13.976 7.385) 15.807 0.954 ( 0.000 16.648 5.218) 17.446 1.224 ( 0.000 1.583 -2.420) 2.892 1.466 ( 0.000 12.930 13.128) 18.426 1.691 ( 0.000 12.333 -5.573) 13.533 1.865 ( 0.000 3.356 -4.377) 5.515 2.016 ( 0.000 7.137 -1.059) 7.215 2.133 ( 0.000 11.686 4.674) 12.586 2.453 ( 0.000 2.509 14.201) 14.421 2.457 ( 0.000 -10.388 -0.685) 10.411 2.587 ( 0.000 8.923 -4.044) 9.796 3.184 ( 0.000 -4.175 -1.898) 4.586 3.253 ( 0.000 -4.268 1.070) 4.400 3.374 ( 0.000 -6.380 -2.808) 6.970 3.414 ( 0.000 -3.885 -2.462) 4.600 3.594 ( 0.000 -4.471 -0.838) 4.549 3.617 ( 0.000 0.460 -5.309) 5.329 3.674 ( 0.000 0.597 0.839) 1.030 3.750 ( 0.000 -3.045 -4.959) 5.819 3.780 ( 0.000 0.370 0.075) 0.378 3.906 ( 0.000 2.037 0.662) 2.142 4.023 ( 0.000 -7.266 -3.099) 7.899 4.068 ( 0.000 0.836 -4.691) 4.765 4.169 ( 0.000 -4.300 -1.905) 4.703 4.677 ( 0.000 -0.267 -0.727) 0.775 4.685 ( 0.000 -7.409 -1.144) 7.497 4.725 ( 0.000 0.908 3.306) 3.429 5.070 ( 0.000 -4.961 -0.647) 5.003 5.093 ( 0.000 5.839 1.036) 5.930 5.408 ( 0.000 5.550 1.821) 5.841 5.431 ( 0.000 6.382 -13.810) 15.213 5.610 ( 0.000 6.765 -2.965) 7.386 5.815 ( 0.000 0.356 1.746) 1.782 5.848 ( 0.000 -2.003 -1.480) 2.490 6.031 ( 0.000 -6.402 7.425) 9.804 6.116 ( 0.000 -12.023 13.802) 18.304 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.14 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 4.933 12.574 5.690) 14.657 0.947 ( 2.126 13.917 8.792) 16.598 1.286 ( 6.285 2.182 -2.859) 7.241 1.526 ( 0.986 1.711 3.408) 3.939 1.752 ( 8.006 14.302 2.536) 16.585 1.836 ( -1.421 7.106 -2.788) 7.764 1.972 ( -4.926 5.212 -0.324) 7.179 2.108 ( -1.841 12.046 2.859) 12.517 2.307 ( -9.828 1.581 7.393) 12.399 2.517 ( 3.704 -4.940 1.882) 6.455 2.694 ( 7.088 5.791 -0.858) 9.193 3.197 ( -1.133 -2.340 -0.061) 2.600 3.212 ( -1.014 -5.395 -0.781) 5.545 3.365 ( -1.583 -3.900 -3.567) 5.517 3.408 ( -0.106 -2.916 -2.028) 3.554 3.563 ( -5.170 -1.384 0.228) 5.357 3.589 ( -0.429 -0.500 -0.912) 1.125 3.628 ( 0.291 -1.646 -4.547) 4.845 3.790 ( 1.025 -0.869 -0.516) 1.439 3.816 ( 1.704 0.822 -2.922) 3.481 3.928 ( 0.463 2.131 -0.928) 2.370 4.011 ( -2.033 -4.043 -4.185) 6.163 4.048 ( -0.200 -5.778 -1.909) 6.089 4.116 ( -4.532 -4.147 -0.765) 6.191 4.664 ( -1.308 -5.477 -0.408) 5.645 4.697 ( 0.959 -2.770 0.028) 2.932 4.755 ( 3.087 1.505 0.782) 3.522 5.086 ( 1.265 -5.166 -0.881) 5.391 5.113 ( 1.896 4.367 0.831) 4.832 5.312 ( -5.056 5.876 -3.891) 8.673 5.512 ( 3.826 4.775 -7.005) 9.301 5.615 ( 0.369 6.350 -3.359) 7.194 5.816 ( 0.290 0.008 1.926) 1.948 5.855 ( 0.711 -1.746 -0.573) 1.970 6.014 ( -1.696 -5.233 7.646) 9.419 6.090 ( -2.694 -10.639 12.080) 16.320 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.29 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 10.652 6.525 4.892) 13.415 1.066 ( 9.066 7.673 9.753) 15.369 1.425 ( 5.410 1.793 -3.409) 6.641 1.513 ( 1.909 0.092 1.703) 2.560 1.747 ( -3.975 1.780 1.539) 4.619 1.839 ( -8.083 4.464 -1.220) 9.314 1.927 ( -1.605 5.530 1.044) 5.852 2.104 ( -9.722 4.190 2.467) 10.870 2.165 ( 11.395 16.338 6.000) 20.803 2.586 ( 2.930 -2.630 1.926) 4.384 2.802 ( 4.091 4.090 -0.633) 5.820 3.111 ( -5.757 -1.962 1.981) 6.396 3.257 ( 3.319 -1.734 -4.088) 5.544 3.324 ( -1.219 0.909 -3.948) 4.230 3.426 ( 1.668 -0.709 -0.991) 2.066 3.519 ( -0.670 -1.449 -1.211) 2.003 3.564 ( -2.605 0.741 -0.864) 2.843 3.619 ( -0.932 -1.936 -3.549) 4.148 3.788 ( -0.930 -1.564 -1.645) 2.453 3.815 ( -2.008 1.996 0.458) 2.868 3.874 ( -3.888 0.516 -0.486) 3.952 3.963 ( -4.435 -0.204 -1.434) 4.666 4.044 ( 0.289 -9.079 -2.365) 9.387 4.079 ( 0.709 -7.428 -0.447) 7.475 4.658 ( 0.894 -5.685 -1.216) 5.882 4.706 ( 0.133 -2.875 -0.285) 2.892 4.826 ( 3.985 1.270 -0.916) 4.282 5.079 ( -2.667 -3.685 -2.090) 5.006 5.162 ( 3.060 2.217 0.877) 3.879 5.251 ( -1.090 3.086 -1.751) 3.712 5.565 ( 1.956 3.649 -6.337) 7.569 5.619 ( -0.033 5.235 -4.141) 6.675 5.832 ( 1.474 -1.167 3.163) 3.679 5.873 ( 1.169 -1.322 1.015) 2.036 5.975 ( -2.301 -3.136 7.203) 8.186 6.022 ( -4.158 -8.065 9.080) 12.837 ======================= Grid point 94 (36/96) ======================= q-point: ( 0.43 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 10.269 -0.494 5.941) 11.874 1.234 ( 6.164 0.264 8.384) 10.409 1.438 ( 1.528 3.304 2.651) 4.503 1.600 ( -11.480 5.698 4.978) 13.749 1.656 ( 8.002 2.651 -0.660) 8.456 1.755 ( -0.354 0.706 -2.384) 2.512 1.817 ( -4.472 1.186 -1.015) 4.737 1.917 ( -9.331 5.720 -0.675) 10.966 2.441 ( 13.259 9.562 3.130) 16.644 2.597 ( -2.878 1.144 1.844) 3.604 2.869 ( 3.980 2.844 0.595) 4.928 2.980 ( -7.460 1.765 1.756) 7.865 3.325 ( 3.688 2.790 -5.949) 7.535 3.347 ( 2.670 1.992 -3.481) 4.818 3.431 ( -1.561 0.214 -2.960) 3.353 3.471 ( -4.785 -0.933 -1.802) 5.197 3.548 ( 2.398 1.915 -0.939) 3.209 3.596 ( -1.863 0.160 -1.562) 2.437 3.774 ( -0.145 -3.937 -0.198) 3.945 3.781 ( -0.752 1.035 1.063) 1.664 3.827 ( -0.796 -2.690 1.613) 3.236 3.867 ( -4.542 0.398 2.108) 5.023 4.069 ( 1.463 -9.069 -3.131) 9.705 4.085 ( -0.233 -8.175 -2.244) 8.480 4.686 ( 1.524 -4.980 -1.649) 5.463 4.704 ( -0.418 -3.616 -1.205) 3.834 4.905 ( 4.589 0.076 -2.179) 5.081 4.999 ( -5.085 -1.394 -2.873) 6.005 5.217 ( 2.407 1.020 1.073) 2.826 5.245 ( -0.514 0.799 0.390) 1.027 5.593 ( 1.156 3.436 -5.872) 6.901 5.612 ( -0.742 4.040 -5.022) 6.487 5.872 ( 2.723 -3.666 5.234) 6.946 5.900 ( 1.733 -1.098 2.478) 3.217 5.929 ( -2.703 -3.349 7.041) 8.252 5.946 ( -3.398 -3.586 5.391) 7.312 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.000 10.822 4.748) 11.818 1.237 ( 0.000 6.655 0.170) 6.657 1.299 ( 0.000 8.984 2.927) 9.449 1.590 ( 0.000 3.784 1.947) 4.255 1.817 ( 0.000 0.746 -2.202) 2.325 2.076 ( 0.000 -1.286 -2.654) 2.949 2.189 ( 0.000 8.937 1.032) 8.996 2.232 ( 0.000 10.969 1.040) 11.018 2.248 ( 0.000 -9.068 2.645) 9.446 2.645 ( 0.000 13.098 10.341) 16.688 2.805 ( 0.000 9.834 -4.195) 10.692 3.098 ( 0.000 -5.094 -4.022) 6.490 3.141 ( 0.000 -3.550 -0.633) 3.606 3.263 ( 0.000 -3.231 -0.831) 3.336 3.324 ( 0.000 -3.890 -1.661) 4.230 3.491 ( 0.000 -5.163 -0.339) 5.174 3.593 ( 0.000 -3.183 -0.986) 3.332 3.702 ( 0.000 2.130 1.631) 2.682 3.704 ( 0.000 -0.359 -2.803) 2.826 3.786 ( 0.000 -0.494 1.522) 1.601 3.887 ( 0.000 -5.098 -4.425) 6.751 3.967 ( 0.000 3.072 -0.423) 3.101 3.970 ( 0.000 -7.173 -6.057) 9.389 4.135 ( 0.000 -1.629 1.472) 2.196 4.587 ( 0.000 -1.931 -1.690) 2.567 4.629 ( 0.000 -2.668 0.475) 2.710 4.775 ( 0.000 2.329 0.681) 2.426 4.948 ( 0.000 -6.486 0.519) 6.507 5.221 ( 0.000 6.020 0.699) 6.060 5.510 ( 0.000 1.794 -8.461) 8.649 5.517 ( 0.000 4.598 1.867) 4.963 5.716 ( 0.000 3.279 -1.747) 3.715 5.804 ( 0.000 -1.914 0.036) 1.915 5.816 ( 0.000 -0.477 0.863) 0.986 5.889 ( 0.000 -6.815 4.182) 7.996 5.913 ( 0.000 -7.604 7.196) 10.469 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.14 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 2.256 9.653 4.104) 10.729 1.214 ( -1.982 10.427 3.452) 11.161 1.349 ( 6.097 4.034 0.586) 7.335 1.557 ( -3.892 1.913 -1.797) 4.694 1.820 ( -0.002 1.353 0.257) 1.377 1.971 ( -7.302 -2.605 0.925) 7.807 2.129 ( -5.903 1.526 0.055) 6.098 2.257 ( -1.076 -3.085 4.065) 5.216 2.330 ( 7.801 14.931 -1.679) 16.929 2.608 ( -1.815 10.286 7.442) 12.825 2.870 ( 5.383 9.162 -2.921) 11.020 3.106 ( 0.534 -3.872 -2.527) 4.655 3.145 ( 0.949 -2.486 -1.335) 2.977 3.291 ( 2.416 -1.358 -1.032) 2.958 3.339 ( 1.630 -3.122 -1.719) 3.919 3.505 ( -1.702 -5.396 -1.121) 5.768 3.536 ( -2.557 -2.473 -0.344) 3.574 3.619 ( -1.530 0.240 1.992) 2.523 3.759 ( 1.789 -1.298 -0.779) 2.344 3.843 ( 0.417 0.969 -4.609) 4.728 3.872 ( -1.225 -6.821 -4.912) 8.495 3.916 ( -0.656 -4.661 1.407) 4.913 3.991 ( -0.986 1.103 -2.500) 2.905 4.086 ( -4.072 -0.694 1.449) 4.377 4.570 ( -1.482 -2.038 -1.220) 2.799 4.639 ( 0.644 -2.851 0.255) 2.934 4.794 ( 1.919 1.462 0.045) 2.413 4.958 ( 0.791 -6.707 0.763) 6.796 5.223 ( 0.334 5.520 0.621) 5.565 5.418 ( -5.312 4.119 -2.921) 7.328 5.576 ( 2.270 1.584 -2.702) 3.868 5.707 ( -0.846 2.159 -1.941) 3.024 5.804 ( -0.959 -1.859 1.243) 2.433 5.820 ( 1.291 -1.198 -0.266) 1.782 5.898 ( 0.199 -5.901 4.582) 7.473 5.908 ( -0.165 -5.685 5.899) 8.195 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.29 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 3.045 6.136 3.073) 7.508 1.211 ( 1.345 5.784 6.804) 9.031 1.462 ( -0.913 1.937 -4.070) 4.599 1.515 ( 6.718 -0.550 0.188) 6.744 1.797 ( -1.842 3.006 2.121) 4.115 1.859 ( -4.717 -0.668 0.148) 4.766 1.959 ( -11.149 -1.918 0.708) 11.335 2.184 ( -6.307 1.940 1.071) 6.685 2.497 ( 9.062 14.498 0.773) 17.115 2.614 ( 2.045 5.508 4.491) 7.395 2.955 ( 2.878 9.192 -2.537) 9.961 3.099 ( -1.451 0.757 0.254) 1.656 3.198 ( 4.412 -4.470 -2.566) 6.785 3.321 ( 0.802 -0.481 -2.648) 2.808 3.400 ( 4.245 -0.279 -1.949) 4.680 3.441 ( -1.274 -5.966 -2.177) 6.477 3.549 ( 0.775 -1.882 0.915) 2.231 3.591 ( -1.895 -0.222 1.533) 2.448 3.773 ( -1.134 -1.073 0.108) 1.565 3.811 ( -1.753 -2.821 -1.559) 3.669 3.853 ( -1.363 -9.019 -3.062) 9.622 3.876 ( -4.414 -0.322 -3.028) 5.362 3.942 ( -2.328 0.928 -0.805) 2.632 4.043 ( -1.017 1.168 1.176) 1.945 4.552 ( 0.137 -3.043 -0.578) 3.100 4.643 ( -0.315 -2.942 -0.115) 2.961 4.839 ( 2.473 -0.187 -0.501) 2.531 4.964 ( -0.484 -6.575 0.846) 6.646 5.237 ( 1.128 4.285 0.453) 4.454 5.331 ( -3.492 3.886 -1.762) 5.514 5.607 ( 1.212 0.251 -2.241) 2.560 5.687 ( -1.256 0.899 -2.395) 2.850 5.789 ( -0.428 -2.963 1.727) 3.456 5.835 ( -0.282 -2.743 0.794) 2.870 5.887 ( -0.248 -3.104 4.714) 5.650 5.915 ( 0.270 -2.571 3.120) 4.052 ======================= Grid point 101 (40/96) ======================= q-point: ( 0.43 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 3.719 -0.021 4.514) 5.849 1.217 ( -1.210 -1.197 6.160) 6.391 1.484 ( 5.308 -0.185 -0.292) 5.319 1.615 ( -2.590 -5.021 -0.500) 5.672 1.730 ( -2.812 5.661 3.371) 7.163 1.782 ( -4.300 3.163 -0.027) 5.338 1.864 ( 5.775 3.401 -2.319) 7.092 2.030 ( -9.487 3.520 -2.087) 10.332 2.632 ( 4.254 8.950 2.249) 10.161 2.655 ( 1.347 4.781 3.255) 5.939 2.996 ( 2.396 7.884 -0.780) 8.277 3.054 ( -3.142 4.489 0.683) 5.521 3.282 ( 4.111 -4.634 -2.779) 6.789 3.346 ( -0.882 -3.999 -5.007) 6.468 3.410 ( 2.377 -1.419 -2.893) 4.004 3.492 ( -1.001 0.993 -1.146) 1.817 3.532 ( 1.265 -3.332 -1.900) 4.039 3.582 ( -0.357 0.810 -1.812) 2.016 3.735 ( -1.229 -0.713 1.759) 2.262 3.769 ( -2.945 -1.884 1.299) 3.729 3.791 ( -0.034 -2.883 2.924) 4.106 3.835 ( -3.219 -3.206 1.638) 4.830 3.948 ( 2.706 -1.436 -4.789) 5.685 4.006 ( -2.894 0.663 -2.037) 3.601 4.580 ( 2.462 -4.011 -0.225) 4.711 4.624 ( -1.776 -3.475 -0.198) 3.908 4.884 ( 2.478 -2.053 -0.372) 3.239 4.934 ( -2.498 -4.580 0.226) 5.222 5.263 ( 1.429 3.042 0.185) 3.366 5.288 ( -1.390 2.892 -0.554) 3.256 5.630 ( 1.350 -0.330 -2.269) 2.661 5.659 ( -1.650 -0.008 -2.554) 3.041 5.790 ( 0.574 -3.346 2.352) 4.130 5.811 ( -1.543 -3.767 2.766) 4.921 5.898 ( 0.935 -0.782 2.310) 2.612 5.913 ( -0.535 -1.234 2.397) 2.749 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 5.927 2.233) 6.334 1.300 ( 0.000 1.613 0.586) 1.716 1.518 ( 0.000 9.552 3.618) 10.214 1.673 ( 0.000 4.135 -0.978) 4.249 1.820 ( 0.000 -0.231 0.109) 0.255 1.994 ( 0.000 -5.248 -2.009) 5.619 2.086 ( 0.000 -6.834 3.909) 7.873 2.102 ( 0.000 -6.225 9.091) 11.018 2.636 ( 0.000 16.697 -7.638) 18.361 2.839 ( 0.000 3.924 1.806) 4.319 2.916 ( 0.000 0.250 -2.079) 2.094 2.984 ( 0.000 -3.479 -2.077) 4.052 3.161 ( 0.000 3.625 -9.086) 9.782 3.265 ( 0.000 0.376 -2.813) 2.838 3.282 ( 0.000 1.069 0.563) 1.208 3.422 ( 0.000 1.450 2.891) 3.234 3.513 ( 0.000 -3.937 -0.882) 4.034 3.699 ( 0.000 -2.805 -1.730) 3.296 3.750 ( 0.000 0.218 -0.129) 0.253 3.751 ( 0.000 1.463 2.430) 2.836 3.844 ( 0.000 0.354 4.072) 4.088 3.851 ( 0.000 -2.432 -3.961) 4.648 4.008 ( 0.000 0.445 -1.050) 1.141 4.066 ( 0.000 -4.569 4.907) 6.705 4.580 ( 0.000 -1.897 0.081) 1.899 4.584 ( 0.000 0.740 -4.684) 4.742 4.807 ( 0.000 0.488 0.030) 0.489 4.815 ( 0.000 -5.568 2.352) 6.044 5.335 ( 0.000 4.838 0.405) 4.855 5.520 ( 0.000 -0.655 -4.364) 4.413 5.590 ( 0.000 2.185 1.206) 2.495 5.724 ( 0.000 -3.551 2.539) 4.365 5.766 ( 0.000 -4.449 0.848) 4.529 5.780 ( 0.000 -0.180 1.180) 1.193 5.783 ( 0.000 -1.257 -1.406) 1.886 5.826 ( 0.000 -1.116 0.722) 1.329 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.14 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.054 5.275 1.979) 5.634 1.342 ( 3.201 2.193 -0.616) 3.928 1.461 ( -3.786 6.017 4.951) 8.663 1.613 ( -6.105 3.125 -4.446) 8.173 1.854 ( 3.038 1.656 1.797) 3.899 1.899 ( -6.480 -3.148 1.995) 7.475 2.014 ( -4.986 -7.059 3.491) 9.320 2.183 ( 2.505 -5.112 3.752) 6.818 2.670 ( 3.433 14.229 -4.275) 15.249 2.791 ( -1.817 6.399 1.297) 6.777 2.965 ( 4.808 -0.482 -2.557) 5.467 3.070 ( 5.491 -1.433 -3.303) 6.566 3.136 ( -1.595 3.321 -8.112) 8.910 3.290 ( 1.026 -1.759 -3.236) 3.823 3.348 ( 4.817 4.544 2.199) 6.978 3.385 ( -0.299 -3.783 0.970) 3.917 3.500 ( -3.703 -1.203 -0.776) 3.970 3.611 ( -2.767 -1.481 2.181) 3.822 3.740 ( -3.335 -3.500 2.004) 5.234 3.755 ( -0.995 -0.534 -1.316) 1.734 3.795 ( -3.337 -3.114 -1.092) 4.693 3.895 ( 1.779 1.346 1.021) 2.453 4.003 ( 0.940 -0.737 1.551) 1.958 4.072 ( -0.968 -0.298 0.840) 1.316 4.567 ( -1.516 0.074 -2.965) 3.331 4.585 ( 0.458 -1.494 -1.414) 2.107 4.792 ( -0.311 -2.948 0.922) 3.105 4.838 ( 1.111 -2.855 1.665) 3.487 5.331 ( -0.365 4.677 0.455) 4.713 5.480 ( -3.760 1.678 -2.946) 5.063 5.586 ( -0.386 -0.444 1.377) 1.498 5.676 ( -2.832 -4.612 1.757) 5.690 5.755 ( -0.560 -1.328 -0.891) 1.694 5.800 ( 0.928 -1.461 -0.859) 1.933 5.829 ( 2.103 -1.387 1.745) 3.064 5.834 ( 1.695 -1.141 0.623) 2.136 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.29 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -1.478 2.900 2.084) 3.865 1.314 ( -5.277 4.425 3.130) 7.565 1.471 ( 2.010 -3.488 -0.962) 4.139 1.492 ( -4.755 -0.068 -2.757) 5.497 1.833 ( 0.223 0.962 1.087) 1.469 1.896 ( -3.838 -1.268 1.419) 4.284 1.899 ( -0.529 2.737 1.627) 3.228 2.173 ( -3.517 -2.681 0.162) 4.425 2.743 ( 3.564 9.663 2.199) 10.532 2.799 ( 2.062 10.410 -0.742) 10.638 3.074 ( 5.707 -1.777 -4.017) 7.202 3.110 ( -0.466 1.495 -4.597) 4.856 3.154 ( 2.879 2.541 -2.636) 4.658 3.272 ( -1.810 -5.435 -2.571) 6.279 3.359 ( -2.800 -0.112 -1.179) 3.040 3.423 ( 2.577 1.632 -1.452) 3.378 3.506 ( 4.251 -2.409 2.804) 5.634 3.595 ( -1.786 0.974 5.646) 6.001 3.648 ( -2.310 -8.974 -1.119) 9.334 3.716 ( -1.836 -4.864 1.045) 5.303 3.779 ( -0.169 0.926 0.195) 0.961 3.881 ( -1.660 0.017 -3.330) 3.721 3.985 ( -4.909 2.180 -0.708) 5.418 4.057 ( 0.306 0.260 1.825) 1.869 4.537 ( -1.046 0.215 -2.061) 2.321 4.597 ( 0.446 -0.554 -0.279) 0.764 4.798 ( 0.850 -4.631 1.048) 4.824 4.847 ( -0.192 -3.050 1.014) 3.220 5.327 ( 0.008 4.178 0.435) 4.200 5.404 ( -3.631 3.108 -1.040) 4.892 5.578 ( -0.308 -2.723 1.328) 3.046 5.631 ( -1.982 -5.015 1.021) 5.488 5.752 ( 0.260 -0.075 -1.277) 1.305 5.806 ( -0.484 -0.292 -0.800) 0.980 5.848 ( 1.151 -1.620 1.144) 2.293 5.876 ( 1.382 -1.278 0.612) 1.979 ======================= Grid point 108 (44/96) ======================= q-point: ( 0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.277 0.499 3.009) 3.062 1.215 ( -4.256 1.290 3.111) 5.427 1.431 ( -0.001 -4.123 -0.550) 4.160 1.472 ( -2.925 -7.773 -0.873) 8.351 1.842 ( 1.481 4.902 1.155) 5.250 1.883 ( -1.461 5.341 -0.320) 5.546 1.929 ( 6.064 2.605 -2.183) 6.952 2.066 ( -7.211 0.251 -2.436) 7.615 2.799 ( 2.412 8.698 3.318) 9.617 2.826 ( -0.032 9.523 1.678) 9.670 3.112 ( 0.744 1.512 -1.764) 2.439 3.128 ( -0.173 1.842 -1.049) 2.127 3.208 ( 2.806 -1.223 -3.616) 4.737 3.248 ( -1.266 -4.794 -6.497) 8.173 3.342 ( 2.927 -3.298 -0.512) 4.439 3.443 ( -6.545 -4.300 1.699) 8.013 3.515 ( 5.596 0.405 -1.894) 5.922 3.593 ( -1.394 -0.134 1.962) 2.410 3.660 ( 1.648 -5.054 1.652) 5.567 3.690 ( -1.409 -4.100 1.933) 4.747 3.779 ( 1.226 1.622 1.627) 2.604 3.842 ( -4.419 2.367 -0.131) 5.015 3.934 ( 3.050 -1.211 -3.539) 4.826 4.021 ( -4.150 -0.540 -1.673) 4.507 4.545 ( 1.857 0.536 0.475) 1.990 4.586 ( -1.745 0.705 1.312) 2.294 4.817 ( 1.025 -4.969 0.308) 5.083 4.836 ( -0.888 -3.781 0.084) 3.885 5.333 ( 0.637 3.521 0.248) 3.587 5.353 ( -1.730 3.288 -0.117) 3.717 5.579 ( 0.524 -3.840 1.004) 4.003 5.598 ( -1.431 -4.645 0.814) 4.928 5.764 ( 0.977 0.562 -0.898) 1.441 5.787 ( -1.284 0.577 -0.558) 1.514 5.871 ( 1.142 -1.736 0.544) 2.148 5.886 ( -0.264 -1.437 0.405) 1.516 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 2.499 0.563) 2.562 1.314 ( 0.000 -0.300 0.375) 0.480 1.683 ( 0.000 5.861 2.706) 6.455 1.740 ( 0.000 0.795 -3.083) 3.184 1.830 ( 0.000 2.493 3.677) 4.442 1.904 ( 0.000 -3.061 0.887) 3.187 1.958 ( 0.000 -4.508 4.336) 6.255 1.976 ( 0.000 -5.054 8.380) 9.786 2.865 ( 0.000 0.246 -2.641) 2.653 2.881 ( 0.000 -1.589 -3.035) 3.426 2.887 ( 0.000 7.065 -4.310) 8.276 2.956 ( 0.000 -0.949 -0.690) 1.173 3.215 ( 0.000 0.927 -11.632) 11.669 3.230 ( 0.000 -1.644 -7.656) 7.830 3.343 ( 0.000 4.584 -2.841) 5.393 3.435 ( 0.000 -3.712 -2.202) 4.316 3.531 ( 0.000 4.342 1.806) 4.703 3.606 ( 0.000 -4.409 -3.010) 5.338 3.770 ( 0.000 2.980 2.892) 4.153 3.803 ( 0.000 3.393 5.594) 6.542 3.847 ( 0.000 -1.268 6.264) 6.391 3.869 ( 0.000 0.235 5.812) 5.817 3.979 ( 0.000 -2.087 2.463) 3.228 3.991 ( 0.000 -1.462 -0.026) 1.463 4.555 ( 0.000 -0.273 -1.784) 1.805 4.576 ( 0.000 -1.709 -5.062) 5.342 4.758 ( 0.000 0.471 3.084) 3.120 4.792 ( 0.000 -1.739 1.023) 2.018 5.423 ( 0.000 3.620 -0.025) 3.620 5.487 ( 0.000 -2.426 -1.380) 2.791 5.612 ( 0.000 0.505 0.912) 1.043 5.644 ( 0.000 -2.926 1.100) 3.126 5.724 ( 0.000 0.391 -1.976) 2.015 5.754 ( 0.000 -1.795 -2.262) 2.888 5.793 ( 0.000 1.068 1.338) 1.712 5.812 ( 0.000 -0.660 0.635) 0.916 ======================= Grid point 113 (46/96) ======================= q-point: ( 0.14 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.269 3.196 0.026) 3.208 1.343 ( 2.292 -1.669 -0.707) 2.922 1.572 ( -8.486 4.523 2.545) 9.947 1.641 ( -8.698 -1.355 -1.804) 8.985 1.856 ( -2.323 -0.155 2.451) 3.380 1.880 ( -0.137 -2.091 2.153) 3.005 1.937 ( 2.007 3.108 5.019) 6.235 2.054 ( 3.928 -6.644 4.049) 8.716 2.870 ( 2.051 4.213 -2.133) 5.148 2.902 ( 2.619 3.957 -3.212) 5.730 2.943 ( 3.876 0.758 -3.164) 5.060 3.035 ( 6.703 -3.164 -3.361) 8.139 3.193 ( -1.467 2.044 -9.380) 9.712 3.240 ( -0.085 -2.192 -6.868) 7.209 3.363 ( 2.171 2.685 -1.268) 3.679 3.410 ( -1.931 -0.837 -0.762) 2.238 3.495 ( -4.712 0.362 0.702) 4.778 3.543 ( -3.548 -4.343 -1.539) 5.815 3.716 ( -5.319 1.813 5.438) 7.820 3.742 ( -5.100 -0.174 4.247) 6.639 3.828 ( 0.141 3.267 5.157) 6.107 3.884 ( -0.148 -2.201 4.329) 4.859 4.012 ( 3.664 1.817 0.645) 4.141 4.053 ( 2.149 -1.722 -0.548) 2.808 4.542 ( -0.941 -0.421 -1.715) 2.001 4.566 ( -0.418 -2.027 -4.660) 5.099 4.754 ( -0.352 1.048 3.087) 3.279 4.799 ( 0.356 -2.230 1.206) 2.560 5.418 ( -0.444 3.691 0.139) 3.720 5.480 ( -0.772 -1.790 -1.325) 2.357 5.574 ( -3.560 -0.163 1.831) 4.007 5.595 ( -3.268 -2.431 0.973) 4.188 5.743 ( 1.010 0.315 -2.143) 2.390 5.765 ( 1.155 -1.578 -2.073) 2.849 5.820 ( 1.801 0.106 0.885) 2.010 5.825 ( 1.294 -0.227 0.473) 1.396 ======================= Grid point 114 (47/96) ======================= q-point: ( 0.29 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -3.126 3.916 0.361) 5.024 1.357 ( -1.464 -5.074 -1.414) 5.467 1.406 ( -8.582 2.884 1.513) 9.179 1.467 ( -8.729 -2.312 -0.591) 9.049 1.858 ( 2.632 0.986 0.827) 2.930 1.870 ( 1.739 -0.377 2.183) 2.816 1.990 ( 1.755 4.632 1.021) 5.058 2.090 ( -0.298 -4.747 0.726) 4.811 2.930 ( 3.623 6.306 -2.149) 7.584 2.965 ( 3.425 5.498 -2.408) 6.910 3.024 ( 4.208 -0.774 -3.240) 5.367 3.139 ( 2.545 -5.544 -5.580) 8.267 3.174 ( 0.037 4.164 -5.326) 6.761 3.215 ( -1.718 0.498 -1.944) 2.641 3.348 ( -5.071 -0.173 -1.377) 5.257 3.405 ( -1.957 -4.226 -0.126) 4.659 3.452 ( 5.414 -1.901 1.895) 6.043 3.491 ( -1.861 -4.654 2.551) 5.624 3.637 ( -2.182 2.354 4.664) 5.662 3.666 ( -2.405 -0.224 4.300) 4.932 3.824 ( -0.703 2.587 2.028) 3.362 3.865 ( -1.346 -1.380 0.236) 1.942 4.023 ( -4.049 1.531 -1.159) 4.482 4.051 ( -1.525 -0.968 -0.240) 1.823 4.539 ( 1.193 1.177 -1.298) 2.120 4.590 ( 2.978 -2.385 -2.924) 4.807 4.739 ( -1.402 1.020 3.041) 3.501 4.794 ( -1.078 -2.869 0.800) 3.168 5.410 ( -0.362 3.751 0.476) 3.798 5.457 ( -1.702 1.207 -0.689) 2.197 5.512 ( -2.232 -2.401 2.206) 3.951 5.540 ( -2.429 -3.350 0.923) 4.240 5.763 ( 1.236 1.009 -1.835) 2.432 5.791 ( 1.487 -1.400 -1.665) 2.635 5.834 ( 0.013 0.489 0.181) 0.521 5.852 ( 0.776 -1.079 0.003) 1.329 ======================= Grid point 115 (48/96) ======================= q-point: ( 0.43 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.336 3.433 1.217) 3.657 1.263 ( -5.692 3.047 1.175) 6.563 1.317 ( -1.540 -6.594 -0.249) 6.776 1.339 ( -4.190 -4.235 0.101) 5.958 1.925 ( 4.091 2.817 -0.602) 5.004 1.953 ( 5.358 0.342 -1.129) 5.486 1.988 ( -1.795 3.643 -1.173) 4.227 2.048 ( -3.903 -1.905 -1.557) 4.613 2.988 ( 2.188 7.787 -0.957) 8.145 3.007 ( 0.529 7.216 -1.045) 7.310 3.089 ( 2.631 -2.476 -3.034) 4.718 3.130 ( -1.852 -3.302 -2.084) 4.321 3.184 ( 1.411 2.063 -3.784) 4.535 3.215 ( -0.337 1.252 -3.579) 3.806 3.275 ( -0.578 -3.487 -1.046) 3.686 3.329 ( -4.735 -6.486 1.006) 8.093 3.530 ( 4.489 0.417 3.435) 5.668 3.557 ( 4.084 -2.622 3.192) 5.809 3.611 ( -1.268 0.084 4.447) 4.625 3.626 ( -2.736 -1.066 4.174) 5.103 3.825 ( 1.902 2.438 -0.204) 3.098 3.873 ( 2.525 -1.410 -2.843) 4.056 3.915 ( -5.424 1.713 -0.569) 5.716 3.976 ( -5.699 -3.226 -1.584) 6.738 4.591 ( 3.844 3.762 0.287) 5.386 4.644 ( 0.445 2.755 -0.586) 2.851 4.711 ( 0.138 -3.675 1.257) 3.887 4.756 ( -2.764 -4.072 0.004) 4.921 5.408 ( 0.312 3.722 0.715) 3.803 5.424 ( -1.394 3.476 0.521) 3.782 5.493 ( -0.047 -4.109 1.328) 4.319 5.505 ( -1.285 -4.073 0.996) 4.386 5.789 ( 1.429 1.598 -1.242) 2.477 5.810 ( -0.263 1.166 -1.213) 1.703 5.832 ( 0.680 -1.561 -0.388) 1.746 5.851 ( -0.764 -1.769 -0.510) 1.993 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 0.000 0.000 15.127) 15.127 0.727 ( 0.000 0.000 19.447) 19.447 1.068 ( 0.000 0.000 -9.601) 9.601 1.377 ( 0.000 0.000 2.435) 2.435 1.503 ( 0.000 0.000 16.013) 16.013 1.666 ( 0.000 0.000 0.591) 0.591 1.690 ( 0.000 0.000 -0.631) 0.631 1.988 ( 0.000 0.000 12.409) 12.409 2.320 ( 0.000 0.000 -8.433) 8.433 2.570 ( 0.000 0.000 -16.185) 16.185 2.852 ( 0.000 0.000 18.226) 18.226 3.209 ( 0.000 0.000 0.727) 0.727 3.218 ( 0.000 0.000 0.208) 0.208 3.406 ( 0.000 0.000 -9.847) 9.847 3.455 ( 0.000 0.000 5.282) 5.282 3.475 ( 0.000 0.000 -3.646) 3.646 3.581 ( 0.000 0.000 -10.523) 10.523 3.643 ( 0.000 0.000 -4.004) 4.004 3.705 ( 0.000 0.000 2.329) 2.329 3.824 ( 0.000 0.000 -3.979) 3.979 3.886 ( 0.000 0.000 2.140) 2.140 3.919 ( 0.000 0.000 1.151) 1.151 4.319 ( 0.000 0.000 3.515) 3.515 4.464 ( 0.000 0.000 -3.359) 3.359 4.561 ( 0.000 0.000 2.374) 2.374 4.645 ( 0.000 0.000 -1.779) 1.779 4.835 ( 0.000 0.000 1.935) 1.935 4.969 ( 0.000 0.000 -5.792) 5.792 5.006 ( 0.000 0.000 3.665) 3.665 5.167 ( 0.000 0.000 -3.678) 3.678 5.267 ( 0.000 0.000 1.168) 1.168 5.302 ( 0.000 0.000 -0.582) 0.582 5.847 ( 0.000 0.000 1.930) 1.930 5.867 ( 0.000 0.000 -0.154) 0.154 6.391 ( 0.000 0.000 11.008) 11.008 6.729 ( 0.000 0.000 -6.707) 6.707 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 11.539 0.000 11.889) 16.568 0.830 ( 10.299 0.000 15.948) 18.984 1.120 ( 5.249 0.000 -8.543) 10.026 1.428 ( 3.373 0.000 -13.463) 13.879 1.617 ( 13.262 0.000 29.409) 32.261 1.649 ( -1.937 0.000 0.724) 2.067 1.678 ( -1.323 0.000 -0.768) 1.530 1.945 ( -4.114 0.000 12.881) 13.522 2.301 ( -3.529 0.000 -5.579) 6.601 2.600 ( 3.672 0.000 -14.248) 14.714 2.858 ( 0.156 0.000 11.514) 11.515 3.210 ( 0.083 0.000 0.853) 0.857 3.216 ( -0.132 0.000 0.383) 0.406 3.319 ( -9.233 0.000 -8.994) 12.890 3.448 ( -0.647 0.000 4.653) 4.697 3.449 ( 0.295 0.000 -5.030) 5.038 3.535 ( -3.318 0.000 -4.782) 5.820 3.617 ( -2.568 0.000 -3.597) 4.420 3.741 ( 2.095 0.000 0.809) 2.246 3.818 ( -2.083 0.000 -0.220) 2.095 3.868 ( 0.021 0.000 1.554) 1.554 3.963 ( 1.428 0.000 -4.879) 5.084 4.339 ( 1.864 0.000 2.478) 3.101 4.432 ( -2.872 0.000 -3.046) 4.186 4.579 ( 1.758 0.000 2.013) 2.673 4.651 ( 0.505 0.000 -1.484) 1.568 4.860 ( -0.669 0.000 0.503) 0.837 4.913 ( 1.489 0.000 -3.151) 3.485 5.102 ( 5.494 0.000 -1.075) 5.598 5.202 ( 3.203 0.000 -4.423) 5.461 5.270 ( 0.269 0.000 1.007) 1.042 5.301 ( -0.150 0.000 -0.538) 0.559 5.866 ( 2.206 0.000 2.529) 3.356 5.895 ( 2.617 0.000 0.626) 2.690 6.350 ( -4.203 0.000 10.627) 11.428 6.616 ( -10.131 0.000 -1.638) 10.263 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 14.390 0.000 7.365) 16.165 1.082 ( 15.337 0.000 11.949) 19.442 1.249 ( 7.781 0.000 -6.190) 9.943 1.515 ( 6.676 0.000 -11.391) 13.203 1.587 ( -4.741 0.000 1.199) 4.891 1.635 ( -3.309 0.000 -1.222) 3.527 1.829 ( -7.319 0.000 12.235) 14.257 1.965 ( 20.790 0.000 23.935) 31.704 2.161 ( -10.685 0.000 -2.006) 10.872 2.704 ( 6.100 0.000 -9.154) 11.000 2.841 ( -2.034 0.000 3.912) 4.409 3.136 ( -9.832 0.000 -8.270) 12.848 3.210 ( -0.021 0.000 1.199) 1.199 3.216 ( 0.064 0.000 0.931) 0.933 3.437 ( -0.265 0.000 2.887) 2.899 3.459 ( 0.501 0.000 -5.196) 5.220 3.480 ( -2.354 0.000 -1.675) 2.890 3.555 ( -3.635 0.000 -2.650) 4.499 3.717 ( -3.544 0.000 2.009) 4.074 3.822 ( 1.082 0.000 -4.468) 4.597 3.845 ( -1.939 0.000 0.861) 2.122 3.950 ( -1.844 0.000 -2.400) 3.027 4.373 ( 1.239 0.000 -0.818) 1.485 4.386 ( -1.385 0.000 -2.963) 3.271 4.618 ( 2.126 0.000 1.277) 2.480 4.661 ( 0.519 0.000 -0.804) 0.957 4.851 ( 1.119 0.000 0.092) 1.123 4.962 ( 1.269 0.000 -6.109) 6.239 5.203 ( 5.144 0.000 -2.386) 5.670 5.264 ( 2.894 0.000 -4.911) 5.700 5.276 ( 0.408 0.000 0.611) 0.735 5.297 ( -0.264 0.000 -0.408) 0.486 5.930 ( 4.309 0.000 3.659) 5.653 5.961 ( 4.432 0.000 2.337) 5.010 6.245 ( -6.410 0.000 9.482) 11.445 6.410 ( -10.719 0.000 2.875) 11.098 ======================= Grid point 157 (52/96) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 12.262 0.000 4.098) 12.929 1.379 ( 15.277 0.000 11.228) 18.959 1.379 ( 2.684 0.000 -2.319) 3.547 1.481 ( -3.724 0.000 0.742) 3.797 1.551 ( -5.519 0.000 -2.042) 5.884 1.641 ( -12.130 0.000 11.760) 16.895 1.688 ( 11.348 0.000 -5.732) 12.714 1.927 ( -13.224 0.000 -2.309) 13.424 2.373 ( 20.757 0.000 14.195) 25.146 2.692 ( -10.862 0.000 6.346) 12.580 2.852 ( 4.748 0.000 -6.691) 8.205 2.961 ( -7.503 0.000 -5.943) 9.572 3.211 ( 0.184 0.000 1.605) 1.615 3.215 ( -0.143 0.000 1.541) 1.548 3.446 ( 1.392 0.000 0.555) 1.499 3.453 ( -0.316 0.000 -0.816) 0.875 3.460 ( -0.522 0.000 -2.749) 2.798 3.490 ( -3.083 0.000 -1.352) 3.366 3.683 ( 1.009 0.000 -2.489) 2.686 3.750 ( -5.154 0.000 -5.568) 7.587 3.875 ( 2.415 0.000 -0.313) 2.436 3.917 ( -1.891 0.000 -0.596) 1.983 4.377 ( 0.405 0.000 -3.361) 3.386 4.385 ( -0.113 0.000 -2.304) 2.306 4.652 ( 1.296 0.000 0.574) 1.417 4.666 ( -0.169 0.000 -0.082) 0.188 4.895 ( 3.106 0.000 -2.242) 3.830 4.950 ( -2.201 0.000 -4.952) 5.419 5.282 ( 2.757 0.000 -3.636) 4.563 5.284 ( 0.407 0.000 0.169) 0.441 5.291 ( -0.345 0.000 -0.180) 0.389 5.301 ( 0.714 0.000 -4.318) 4.376 6.018 ( 4.934 0.000 5.258) 7.211 6.067 ( 6.417 0.000 4.143) 7.638 6.125 ( -5.562 0.000 6.959) 8.909 6.222 ( -9.026 0.000 3.690) 9.751 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 8.622 12.162) 14.908 0.843 ( 0.000 9.959 15.229) 18.196 1.087 ( 0.000 2.046 -8.156) 8.408 1.426 ( 0.000 2.587 -12.776) 13.035 1.574 ( 0.000 8.861 26.633) 28.068 1.773 ( 0.000 5.806 2.908) 6.494 1.804 ( 0.000 9.255 -1.016) 9.311 2.042 ( 0.000 7.092 11.205) 13.261 2.349 ( 0.000 3.054 -8.441) 8.976 2.531 ( 0.000 -3.684 -11.854) 12.413 2.764 ( 0.000 -4.764 16.603) 17.273 3.194 ( 0.000 -1.584 -3.695) 4.020 3.330 ( 0.000 4.916 -2.864) 5.689 3.367 ( 0.000 -5.196 1.007) 5.293 3.430 ( 0.000 1.710 -7.218) 7.418 3.433 ( 0.000 -3.416 -3.136) 4.637 3.630 ( 0.000 -1.438 -2.749) 3.103 3.637 ( 0.000 2.606 -6.882) 7.359 3.695 ( 0.000 -0.682 1.943) 2.059 3.798 ( 0.000 -2.157 -2.786) 3.524 3.892 ( 0.000 0.824 1.788) 1.968 3.942 ( 0.000 2.387 -0.519) 2.443 4.189 ( 0.000 -9.259 1.855) 9.443 4.292 ( 0.000 -9.756 -2.145) 9.989 4.646 ( 0.000 4.286 2.767) 5.101 4.761 ( 0.000 -0.495 -4.108) 4.138 4.808 ( 0.000 -1.542 2.751) 3.153 4.985 ( 0.000 5.559 -7.214) 9.107 5.032 ( 0.000 2.675 2.781) 3.859 5.147 ( 0.000 -0.196 -2.441) 2.449 5.329 ( 0.000 5.178 1.863) 5.503 5.405 ( 0.000 7.342 -2.244) 7.677 5.847 ( 0.000 -0.014 1.730) 1.731 5.861 ( 0.000 -0.581 0.061) 0.584 6.328 ( 0.000 -5.774 9.700) 11.288 6.566 ( 0.000 -13.165 -0.823) 13.191 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.14 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 8.489 5.625 11.472) 15.340 0.930 ( 8.668 8.232 13.452) 17.996 1.143 ( 5.670 2.138 -7.688) 9.789 1.443 ( 1.782 1.115 -12.887) 13.057 1.688 ( 7.934 7.721 16.258) 19.669 1.775 ( 3.070 7.055 11.065) 13.477 1.791 ( -1.407 9.040 -0.722) 9.177 1.992 ( -4.678 6.624 11.314) 13.920 2.312 ( -5.233 1.396 -4.574) 7.089 2.561 ( 4.063 -3.366 -11.067) 12.261 2.778 ( 1.102 -4.059 11.453) 12.201 3.189 ( -0.724 -1.949 -4.767) 5.201 3.297 ( -4.219 -0.381 -1.814) 4.608 3.318 ( -5.451 1.520 -4.399) 7.168 3.401 ( 0.866 -1.176 1.957) 2.442 3.457 ( 1.238 1.116 -5.792) 6.027 3.573 ( -3.669 1.223 -2.143) 4.422 3.594 ( -3.114 -1.481 -2.554) 4.291 3.743 ( 2.278 0.126 -0.822) 2.425 3.810 ( -0.091 -1.115 -1.538) 1.902 3.878 ( -0.690 1.408 1.534) 2.194 3.961 ( 0.441 -0.082 -3.852) 3.878 4.210 ( 1.895 -9.250 1.173) 9.514 4.263 ( -2.153 -9.942 -1.235) 10.247 4.676 ( 2.514 4.554 2.268) 5.675 4.739 ( -1.539 1.791 -1.690) 2.904 4.800 ( -1.368 -4.429 1.086) 4.761 4.966 ( -0.078 5.812 -7.007) 9.104 5.090 ( 3.982 0.159 0.691) 4.045 5.172 ( 2.400 -0.888 -2.318) 3.453 5.343 ( 1.307 5.914 0.860) 6.118 5.410 ( 0.443 7.348 -2.441) 7.755 5.862 ( 1.831 -0.394 2.242) 2.921 5.887 ( 2.347 -0.772 0.705) 2.569 6.292 ( -3.616 -5.241 9.387) 11.342 6.489 ( -7.214 -10.665 1.330) 12.945 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.29 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 14.368 2.303 8.185) 16.696 1.141 ( 12.817 4.895 11.226) 17.728 1.286 ( 8.863 2.918 -6.084) 11.139 1.511 ( 5.768 -0.207 -8.118) 9.960 1.671 ( -4.922 5.840 1.487) 7.781 1.743 ( -3.749 8.367 -0.540) 9.184 1.848 ( -7.609 3.283 10.355) 13.263 2.052 ( 14.699 6.018 16.281) 22.745 2.155 ( -8.308 1.331 1.212) 8.501 2.665 ( 5.329 -3.234 -5.718) 8.459 2.793 ( 0.545 -2.257 3.393) 4.111 3.118 ( -7.834 -1.407 -9.508) 12.399 3.214 ( -1.138 -0.154 1.985) 2.293 3.258 ( -2.116 1.761 -0.448) 2.789 3.418 ( 0.427 0.349 1.624) 1.715 3.471 ( -0.121 0.516 -4.552) 4.583 3.517 ( -2.464 1.435 -2.774) 3.979 3.537 ( -1.932 -0.597 -2.767) 3.427 3.745 ( -2.099 1.727 0.740) 2.817 3.807 ( -0.202 -0.988 -3.320) 3.470 3.859 ( -1.084 1.117 1.224) 1.980 3.942 ( -1.928 -0.680 -2.328) 3.098 4.234 ( -0.026 -10.469 -0.911) 10.508 4.246 ( 0.957 -9.043 -1.056) 9.155 4.716 ( 0.826 1.503 0.429) 1.768 4.723 ( 0.394 5.735 1.000) 5.835 4.785 ( 0.686 -5.197 -1.322) 5.406 4.955 ( -1.733 1.419 -7.628) 7.950 5.172 ( 4.462 -1.247 0.453) 4.655 5.225 ( 2.895 -1.009 -1.703) 3.507 5.368 ( 1.185 6.647 -1.047) 6.833 5.417 ( 0.231 7.082 -2.945) 7.673 5.918 ( 3.918 -1.121 3.278) 5.230 5.945 ( 3.832 -1.508 2.122) 4.633 6.202 ( -5.578 -3.932 8.371) 10.801 6.331 ( -8.757 -7.006 3.465) 11.738 ======================= Grid point 164 (56/96) ======================= q-point: ( 0.43 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 13.501 2.803 5.278) 14.764 1.389 ( 11.906 1.096 8.913) 14.914 1.440 ( 4.453 4.331 0.258) 6.217 1.551 ( -3.541 5.722 1.481) 6.890 1.638 ( -5.346 2.197 4.605) 7.390 1.657 ( -7.987 5.818 1.879) 10.058 1.684 ( 5.755 0.643 -3.232) 6.632 1.902 ( -12.929 -2.250 -2.024) 13.278 2.415 ( 17.191 4.071 11.528) 21.095 2.662 ( -7.343 -1.911 5.142) 9.166 2.842 ( 4.904 -0.602 -4.866) 6.935 2.958 ( -7.734 -0.105 -5.460) 9.467 3.212 ( 0.613 0.545 1.322) 1.556 3.231 ( -1.122 1.749 -0.221) 2.090 3.419 ( 0.636 -1.273 -1.653) 2.181 3.458 ( -3.119 -1.360 -3.241) 4.699 3.484 ( 1.797 1.863 -0.776) 2.702 3.520 ( -1.322 2.492 -2.038) 3.480 3.717 ( 0.360 2.825 -1.360) 3.156 3.762 ( -3.567 0.947 -3.867) 5.345 3.870 ( 1.678 -0.360 0.588) 1.814 3.905 ( -1.903 -0.873 0.280) 2.112 4.243 ( 0.825 -10.044 -2.018) 10.278 4.255 ( -0.218 -9.657 -1.863) 9.838 4.723 ( 0.540 1.927 0.212) 2.013 4.731 ( -0.140 3.126 1.546) 3.490 4.830 ( 3.526 -3.578 -4.443) 6.706 4.901 ( -3.658 -1.730 -6.398) 7.570 5.242 ( 2.622 -0.905 0.617) 2.842 5.263 ( 0.592 -0.583 -0.014) 0.831 5.391 ( 1.327 6.442 -2.989) 7.224 5.413 ( -0.777 6.463 -3.444) 7.365 6.000 ( 4.619 -1.677 4.528) 6.682 6.038 ( 6.036 -2.811 3.569) 7.555 6.095 ( -5.425 -2.664 6.462) 8.848 6.171 ( -7.908 -4.620 3.818) 9.922 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 11.949 8.838) 14.862 1.088 ( 0.000 12.209 9.017) 15.177 1.161 ( 0.000 5.140 -4.337) 6.726 1.475 ( 0.000 2.573 -9.787) 10.119 1.817 ( 0.000 3.990 1.212) 4.170 1.864 ( 0.000 13.066 19.724) 23.659 1.974 ( 0.000 4.965 -3.682) 6.181 2.259 ( 0.000 9.812 7.077) 12.098 2.426 ( 0.000 -5.857 -3.740) 6.949 2.471 ( 0.000 8.872 -8.095) 12.010 2.718 ( 0.000 1.331 14.311) 14.373 3.123 ( 0.000 -5.007 -5.372) 7.344 3.269 ( 0.000 -5.142 0.468) 5.163 3.313 ( 0.000 -4.396 -3.187) 5.429 3.380 ( 0.000 -2.523 -0.847) 2.662 3.489 ( 0.000 4.589 -7.289) 8.613 3.576 ( 0.000 -3.692 -0.925) 3.806 3.640 ( 0.000 -2.499 -5.646) 6.175 3.692 ( 0.000 0.691 1.210) 1.393 3.768 ( 0.000 -0.141 -1.971) 1.976 3.922 ( 0.000 1.226 1.274) 1.768 3.993 ( 0.000 -0.215 -3.084) 3.091 3.997 ( 0.000 -7.684 0.944) 7.741 4.117 ( 0.000 -4.895 -3.606) 6.080 4.663 ( 0.000 -1.881 -0.621) 1.981 4.666 ( 0.000 -5.586 -0.798) 5.642 4.808 ( 0.000 0.855 5.431) 5.498 5.026 ( 0.000 -2.721 -4.465) 5.229 5.121 ( 0.000 5.534 1.906) 5.853 5.244 ( 0.000 7.541 -6.539) 9.981 5.452 ( 0.000 6.020 2.733) 6.611 5.558 ( 0.000 6.784 -2.865) 7.364 5.843 ( 0.000 -1.152 0.561) 1.281 5.844 ( 0.000 -0.343 1.155) 1.205 6.168 ( 0.000 -9.100 6.842) 11.385 6.272 ( 0.000 -13.784 3.446) 14.208 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.14 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 3.459 10.287 8.278) 13.650 1.127 ( 4.563 9.597 10.028) 14.611 1.211 ( 5.174 4.599 -5.137) 8.620 1.473 ( 0.413 1.802 -7.538) 7.762 1.799 ( -1.995 1.683 1.915) 3.237 1.944 ( 1.167 5.058 3.367) 6.187 1.978 ( 5.295 12.170 9.982) 16.607 2.191 ( -5.374 8.544 5.009) 11.269 2.366 ( -7.544 1.720 -0.246) 7.742 2.513 ( 5.475 2.142 -4.972) 7.700 2.753 ( 2.696 2.155 8.677) 9.338 3.122 ( -0.332 -4.354 -7.085) 8.323 3.235 ( -2.733 -3.583 1.823) 4.861 3.301 ( -1.460 -2.564 -2.930) 4.158 3.382 ( 0.746 -2.048 -0.212) 2.190 3.507 ( 1.415 3.551 -6.768) 7.773 3.558 ( -4.463 -1.989 -0.918) 4.972 3.574 ( -1.123 -1.370 -1.649) 2.420 3.746 ( 1.880 -0.155 -2.992) 3.536 3.770 ( 1.130 -1.946 -1.850) 2.913 3.920 ( -0.646 1.093 -0.113) 1.275 3.949 ( -2.865 -2.460 -1.915) 4.233 4.031 ( 1.525 -5.811 0.298) 6.015 4.090 ( -1.975 -5.135 -1.864) 5.809 4.659 ( -0.769 -5.272 -0.043) 5.328 4.683 ( 1.293 -2.969 -1.166) 3.442 4.806 ( 0.306 1.966 4.563) 4.978 5.029 ( -0.016 -1.787 -5.455) 5.740 5.135 ( 1.532 4.285 1.548) 4.807 5.223 ( -1.328 5.728 -4.035) 7.131 5.473 ( 1.730 5.881 1.025) 6.216 5.559 ( 0.065 6.490 -2.854) 7.090 5.848 ( 1.061 -0.885 1.525) 2.058 5.864 ( 1.571 -1.419 0.830) 2.274 6.147 ( -2.081 -8.196 6.538) 10.689 6.237 ( -3.516 -12.372 3.684) 13.379 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 10.412 5.143 7.550) 13.851 1.254 ( 8.156 5.144 9.410) 13.473 1.344 ( 8.379 2.399 -5.071) 10.083 1.515 ( 4.325 0.586 -2.638) 5.100 1.747 ( -3.255 2.104 2.286) 4.500 1.880 ( -5.722 2.682 0.408) 6.332 1.973 ( -9.107 5.055 4.552) 11.367 2.105 ( -9.500 3.300 -1.126) 10.120 2.323 ( 9.386 11.010 10.045) 17.613 2.619 ( 4.832 0.148 -0.259) 4.841 2.799 ( 2.233 3.251 1.881) 4.370 3.082 ( -4.439 -1.914 -7.878) 9.243 3.208 ( 0.609 -0.010 2.322) 2.400 3.274 ( -0.618 0.314 -1.809) 1.938 3.406 ( 0.940 -2.385 -0.031) 2.564 3.492 ( -1.367 0.569 -2.942) 3.294 3.515 ( -4.030 0.258 -3.352) 5.248 3.545 ( 0.608 0.163 -4.351) 4.396 3.755 ( 0.370 -0.409 -1.025) 1.164 3.802 ( 0.687 -0.330 -1.737) 1.896 3.876 ( -2.568 0.049 0.752) 2.676 3.921 ( -0.781 -2.211 -2.377) 3.339 4.030 ( -1.115 -7.494 0.804) 7.619 4.070 ( -0.570 -6.158 -0.617) 6.215 4.647 ( -0.031 -5.393 0.162) 5.396 4.690 ( -0.412 -3.482 -1.404) 3.777 4.829 ( 1.781 3.024 1.773) 3.932 5.002 ( -3.036 0.751 -5.794) 6.585 5.180 ( 3.113 2.056 1.085) 3.885 5.224 ( 1.506 1.575 -1.175) 2.475 5.501 ( 1.031 5.481 -0.886) 5.647 5.556 ( -0.525 5.759 -2.902) 6.470 5.884 ( 2.702 -2.093 2.347) 4.146 5.901 ( 2.396 -2.534 1.496) 3.794 6.094 ( -3.382 -6.017 5.620) 8.901 6.150 ( -5.283 -9.486 3.978) 11.563 ======================= Grid point 171 (60/96) ======================= q-point: ( 0.43 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 12.213 0.303 7.741) 14.463 1.398 ( 4.961 -1.005 7.924) 9.403 1.498 ( 7.113 0.666 2.859) 7.695 1.629 ( 6.273 0.599 -1.774) 6.547 1.692 ( -6.113 5.516 1.260) 8.329 1.725 ( -4.241 2.779 3.061) 5.923 1.795 ( -7.273 1.507 -1.910) 7.670 1.881 ( -11.940 3.504 -3.126) 12.831 2.536 ( 10.074 7.082 7.034) 14.182 2.655 ( -2.030 1.734 4.282) 5.046 2.858 ( 4.659 3.003 -2.356) 6.022 2.971 ( -6.608 1.666 -4.343) 8.081 3.246 ( 2.819 2.257 -0.617) 3.664 3.279 ( 0.155 2.050 -2.392) 3.154 3.393 ( -1.066 -1.654 -1.138) 2.273 3.425 ( -4.181 -0.540 -3.051) 5.204 3.510 ( 2.284 0.232 -2.836) 3.649 3.545 ( -0.985 -0.451 -3.941) 4.087 3.770 ( 1.102 1.278 0.235) 1.704 3.792 ( -1.134 2.091 -0.089) 2.380 3.858 ( 0.706 -1.139 1.660) 2.134 3.893 ( -2.251 -0.054 0.390) 2.285 4.024 ( 0.778 -9.978 -0.960) 10.054 4.049 ( -1.501 -8.617 -1.413) 8.860 4.661 ( 1.139 -5.271 -0.781) 5.449 4.679 ( -0.695 -4.168 -1.334) 4.431 4.867 ( 2.530 3.002 -1.346) 4.151 4.930 ( -3.960 2.202 -4.040) 6.071 5.237 ( 2.347 0.429 1.013) 2.592 5.253 ( 0.740 -0.098 0.333) 0.817 5.517 ( 0.916 5.162 -2.289) 5.721 5.538 ( -1.217 5.139 -2.931) 6.040 5.946 ( 3.484 -4.059 2.798) 6.037 5.953 ( 2.928 -4.637 2.652) 6.092 6.028 ( -3.129 -3.455 4.389) 6.402 6.050 ( -4.889 -6.209 3.998) 8.857 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 0.000 8.599 7.222) 11.229 1.251 ( 0.000 4.611 1.017) 4.722 1.361 ( 0.000 11.845 3.653) 12.395 1.539 ( 0.000 3.590 -5.788) 6.811 1.847 ( 0.000 1.478 2.787) 3.154 1.998 ( 0.000 -1.681 -5.421) 5.676 2.204 ( 0.000 15.948 5.116) 16.748 2.301 ( 0.000 -6.065 2.369) 6.512 2.341 ( 0.000 -1.001 6.773) 6.847 2.683 ( 0.000 9.925 -8.963) 13.373 2.822 ( 0.000 5.699 7.967) 9.795 3.009 ( 0.000 -5.606 -4.634) 7.273 3.143 ( 0.000 -5.886 0.739) 5.932 3.231 ( 0.000 -3.105 -2.998) 4.316 3.325 ( 0.000 -1.174 3.175) 3.385 3.489 ( 0.000 -3.766 0.431) 3.790 3.553 ( 0.000 -4.271 -3.306) 5.402 3.619 ( 0.000 5.885 -7.148) 9.259 3.731 ( 0.000 3.216 1.216) 3.438 3.758 ( 0.000 -3.126 -2.370) 3.923 3.853 ( 0.000 -0.765 -0.238) 0.801 3.877 ( 0.000 -6.913 -3.542) 7.768 3.991 ( 0.000 2.141 3.372) 3.994 4.130 ( 0.000 2.103 -1.917) 2.846 4.564 ( 0.000 -4.009 -0.492) 4.039 4.612 ( 0.000 -2.656 -2.070) 3.367 4.817 ( 0.000 0.137 3.599) 3.602 4.940 ( 0.000 -4.837 -1.634) 5.106 5.243 ( 0.000 5.730 1.735) 5.987 5.374 ( 0.000 4.656 -6.040) 7.626 5.563 ( 0.000 4.369 3.008) 5.304 5.676 ( 0.000 4.326 -2.604) 5.049 5.816 ( 0.000 -1.296 0.931) 1.596 5.829 ( 0.000 -1.184 0.435) 1.261 5.968 ( 0.000 -9.527 3.955) 10.315 6.010 ( 0.000 -11.122 2.904) 11.495 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.14 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.777 8.059 6.138) 10.160 1.276 ( 2.388 4.637 2.092) 5.620 1.361 ( 0.899 9.062 1.571) 9.241 1.513 ( -1.899 1.914 -3.035) 4.060 1.833 ( -1.451 2.135 1.283) 2.882 1.945 ( -4.313 -2.384 -3.150) 5.849 2.198 ( -6.241 0.784 5.573) 8.404 2.293 ( -0.864 2.658 -0.472) 2.834 2.371 ( 5.933 5.866 6.634) 10.660 2.670 ( -0.544 8.750 -3.651) 9.497 2.847 ( 2.692 4.928 2.777) 6.265 3.023 ( 1.230 -4.672 -5.201) 7.099 3.149 ( 1.025 -4.802 1.109) 5.034 3.262 ( 2.607 -1.174 -3.062) 4.189 3.337 ( 0.801 -0.026 3.270) 3.366 3.488 ( -2.328 -4.165 -0.468) 4.794 3.521 ( -0.696 -3.040 -1.252) 3.361 3.619 ( -0.435 6.143 -5.034) 7.954 3.701 ( 0.547 -4.411 -2.218) 4.967 3.758 ( -1.582 0.185 -3.744) 4.069 3.835 ( -1.006 -3.590 0.951) 3.848 3.914 ( 0.872 -2.068 -2.300) 3.213 3.989 ( -0.383 1.196 2.690) 2.968 4.088 ( -3.431 1.840 -1.228) 4.083 4.559 ( -0.419 -3.813 0.254) 3.845 4.620 ( 0.525 -3.079 -2.052) 3.737 4.824 ( 0.863 0.038 3.093) 3.211 4.950 ( 0.788 -4.769 -1.890) 5.190 5.242 ( 0.005 5.356 1.408) 5.538 5.342 ( -2.790 4.943 -4.310) 7.127 5.574 ( 0.851 3.618 1.793) 4.127 5.668 ( -0.812 3.698 -2.398) 4.481 5.824 ( -0.225 -1.917 0.831) 2.102 5.826 ( 0.783 -1.935 0.613) 2.175 5.970 ( 0.090 -8.181 3.482) 8.891 5.999 ( -1.125 -9.875 2.981) 10.376 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.29 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 3.889 4.826 5.973) 8.607 1.326 ( 2.269 1.754 3.759) 4.728 1.400 ( 2.801 2.987 -1.044) 4.226 1.516 ( 3.163 -1.099 -0.658) 3.412 1.800 ( -1.653 3.261 0.169) 3.660 1.862 ( -4.090 -1.811 -0.975) 4.578 2.016 ( -11.979 -0.593 4.720) 12.889 2.171 ( -9.794 1.127 -2.642) 10.207 2.552 ( 10.028 10.911 5.089) 15.669 2.688 ( 2.320 5.595 2.253) 6.463 2.905 ( 2.913 5.375 -1.835) 6.383 3.042 ( 0.366 -1.914 -5.884) 6.198 3.189 ( 3.186 -2.973 1.195) 4.518 3.291 ( -0.421 2.110 -0.824) 2.304 3.362 ( 2.259 -1.600 -0.778) 2.875 3.420 ( -2.274 -5.005 -0.004) 5.497 3.537 ( -0.040 0.724 -1.935) 2.066 3.593 ( -2.420 3.882 -2.630) 5.276 3.737 ( 1.427 -2.798 -3.051) 4.378 3.755 ( 2.760 -3.217 -3.897) 5.758 3.808 ( -1.423 -3.524 1.735) 4.178 3.870 ( -3.829 -2.247 -0.483) 4.465 3.960 ( -2.791 0.022 2.323) 3.631 4.042 ( -2.159 1.505 -1.126) 2.863 4.556 ( 0.396 -3.075 0.977) 3.251 4.623 ( -0.299 -2.825 -1.927) 3.433 4.850 ( 1.733 -0.543 1.936) 2.654 4.957 ( -0.468 -4.331 -1.893) 4.750 5.248 ( 0.781 4.112 0.775) 4.257 5.294 ( -1.743 4.304 -1.917) 5.024 5.587 ( 0.474 2.692 0.240) 2.744 5.646 ( -1.408 2.703 -2.150) 3.729 5.822 ( 0.197 -4.028 1.592) 4.336 5.844 ( 0.830 -3.107 0.346) 3.235 5.965 ( -0.944 -6.456 2.981) 7.173 5.973 ( -1.157 -5.967 2.683) 6.644 ======================= Grid point 178 (64/96) ======================= q-point: ( 0.43 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 5.233 -1.804 7.852) 9.607 1.344 ( -0.542 -3.536 6.656) 7.556 1.481 ( 6.225 -2.212 -0.143) 6.608 1.582 ( -0.002 -5.539 -3.400) 6.499 1.781 ( -1.383 3.842 0.197) 4.089 1.800 ( -6.065 4.068 3.681) 8.178 1.825 ( 1.346 3.280 -1.399) 3.811 1.967 ( -10.697 2.905 -4.482) 11.956 2.697 ( 4.723 7.989 4.586) 10.352 2.730 ( 1.005 5.060 4.473) 6.828 2.960 ( 3.300 5.467 -3.202) 7.143 3.022 ( -2.559 2.490 -4.732) 5.928 3.255 ( 2.777 -2.354 0.676) 3.703 3.282 ( -0.269 -1.632 -0.812) 1.843 3.374 ( 1.688 0.679 -0.826) 1.999 3.445 ( 0.395 -2.029 -4.090) 4.583 3.483 ( -2.645 0.980 -2.398) 3.702 3.533 ( -3.612 0.078 -3.670) 5.150 3.771 ( 1.936 -1.680 0.612) 2.635 3.794 ( -0.365 -3.055 1.900) 3.616 3.813 ( 2.720 -1.694 -0.537) 3.249 3.858 ( 2.110 -4.989 0.730) 5.466 3.896 ( -2.274 0.672 0.507) 2.425 3.971 ( -5.233 0.415 -1.740) 5.531 4.579 ( 1.776 -2.309 0.123) 2.916 4.609 ( -1.200 -2.140 -1.233) 2.746 4.885 ( 1.996 -1.388 0.533) 2.488 4.927 ( -2.291 -2.754 -0.953) 3.707 5.268 ( 0.971 2.600 0.298) 2.792 5.278 ( -0.282 2.637 -0.399) 2.682 5.597 ( 0.697 2.259 -1.058) 2.590 5.618 ( -1.475 2.217 -1.869) 3.254 5.833 ( 0.884 -5.461 1.967) 5.871 5.848 ( -0.470 -5.523 1.243) 5.680 5.948 ( -0.207 -3.527 2.472) 4.312 5.956 ( -0.823 -3.341 1.955) 3.957 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.000 3.195 4.164) 5.249 1.315 ( 0.000 1.499 0.953) 1.776 1.588 ( 0.000 9.293 2.956) 9.752 1.623 ( 0.000 4.237 -2.568) 4.954 1.881 ( 0.000 1.470 3.973) 4.236 1.951 ( 0.000 -1.942 -2.213) 2.944 2.167 ( 0.000 -6.532 4.562) 7.968 2.246 ( 0.000 -5.343 4.615) 7.060 2.537 ( 0.000 13.691 -0.849) 13.717 2.843 ( 0.000 4.805 -9.021) 10.221 2.860 ( 0.000 -1.221 0.840) 1.482 2.899 ( 0.000 -4.408 -3.413) 5.575 3.057 ( 0.000 -2.133 -1.376) 2.538 3.166 ( 0.000 -3.247 -6.073) 6.887 3.319 ( 0.000 -1.193 2.524) 2.792 3.460 ( 0.000 -4.178 -4.243) 5.955 3.489 ( 0.000 3.691 3.767) 5.274 3.632 ( 0.000 -4.683 -4.527) 6.514 3.766 ( 0.000 5.717 1.075) 5.817 3.780 ( 0.000 -1.296 -0.243) 1.318 3.830 ( 0.000 6.130 2.413) 6.587 3.916 ( 0.000 4.384 1.134) 4.528 4.011 ( 0.000 -0.554 3.260) 3.307 4.134 ( 0.000 -2.223 1.643) 2.764 4.505 ( 0.000 -1.696 -2.988) 3.435 4.557 ( 0.000 -2.566 -2.729) 3.746 4.819 ( 0.000 0.062 1.288) 1.289 4.846 ( 0.000 -3.644 0.773) 3.725 5.350 ( 0.000 4.415 1.246) 4.587 5.442 ( 0.000 2.005 -3.827) 4.320 5.624 ( 0.000 1.432 2.486) 2.869 5.730 ( 0.000 0.600 -2.257) 2.335 5.777 ( 0.000 -5.411 1.121) 5.526 5.785 ( 0.000 -6.096 0.963) 6.172 5.803 ( 0.000 -1.073 1.315) 1.698 5.835 ( 0.000 -3.416 0.112) 3.418 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.14 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.333 2.747 3.865) 4.754 1.339 ( 2.072 1.219 -0.051) 2.405 1.534 ( -4.471 6.631 1.267) 8.097 1.557 ( -6.145 2.410 -0.467) 6.618 1.888 ( 0.343 2.605 1.595) 3.074 1.904 ( -3.796 -0.622 -0.480) 3.876 2.110 ( -5.409 -5.500 5.912) 9.720 2.244 ( -1.899 -4.697 1.290) 5.228 2.616 ( 7.396 12.198 0.044) 14.265 2.797 ( -1.320 3.091 -2.143) 3.986 2.904 ( 3.142 -0.211 -3.331) 4.584 2.953 ( 3.472 -1.074 -6.654) 7.582 3.064 ( 1.531 -2.469 0.087) 2.907 3.205 ( 3.295 -3.430 -5.600) 7.347 3.384 ( 6.117 -1.208 1.647) 6.450 3.414 ( -3.765 -0.559 1.962) 4.282 3.479 ( -2.996 -0.165 -1.142) 3.211 3.585 ( -0.952 -4.878 -4.243) 6.535 3.745 ( -2.738 3.543 0.896) 4.566 3.778 ( 0.140 3.106 -0.059) 3.110 3.813 ( -2.693 2.425 4.281) 5.609 3.934 ( -0.258 2.779 0.639) 2.863 4.006 ( -0.532 0.136 1.371) 1.477 4.098 ( -2.680 -1.312 0.581) 3.040 4.506 ( 0.228 -1.371 -2.092) 2.511 4.556 ( 0.278 -2.960 -2.447) 3.851 4.816 ( 0.011 -0.862 1.718) 1.922 4.859 ( 0.782 -3.125 0.271) 3.233 5.346 ( -0.404 4.421 1.154) 4.587 5.422 ( -1.901 2.788 -2.995) 4.512 5.620 ( -0.493 0.741 2.343) 2.506 5.700 ( -2.862 -1.715 -0.045) 3.337 5.742 ( -1.052 -4.214 0.061) 4.344 5.783 ( -0.090 -3.406 -1.003) 3.551 5.848 ( 2.064 -2.614 0.862) 3.440 5.856 ( 1.765 -3.082 0.898) 3.663 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.29 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -0.553 1.047 4.334) 4.493 1.355 ( -2.129 1.237 0.432) 2.500 1.446 ( -3.670 0.382 -1.044) 3.835 1.462 ( -2.358 -2.774 -0.610) 3.692 1.853 ( -0.714 1.520 1.124) 2.021 1.887 ( -0.536 4.015 -0.676) 4.107 1.984 ( -6.780 -1.420 5.530) 8.864 2.155 ( -7.063 -2.222 -2.522) 7.822 2.766 ( 7.078 8.971 0.962) 11.467 2.806 ( 1.865 4.950 0.643) 5.328 2.975 ( 3.872 -0.220 -5.427) 6.670 3.004 ( 2.217 -0.414 -6.253) 6.647 3.123 ( 4.174 -2.033 0.786) 4.708 3.271 ( 2.847 -4.451 -2.255) 5.745 3.329 ( -4.561 0.555 1.321) 4.781 3.402 ( -1.861 0.936 -0.365) 2.115 3.524 ( 6.511 -2.148 -0.465) 6.872 3.610 ( -0.152 -4.588 -3.763) 5.936 3.687 ( -1.330 2.439 4.026) 4.891 3.752 ( -1.969 -0.129 3.302) 3.847 3.778 ( -0.478 2.159 -0.437) 2.254 3.849 ( -6.596 0.614 -0.675) 6.658 3.977 ( -3.020 0.961 0.602) 3.226 4.063 ( -2.209 -0.055 -1.296) 2.562 4.519 ( 1.491 -0.667 0.216) 1.648 4.577 ( 1.659 -1.538 -1.787) 2.883 4.820 ( 0.322 -2.207 1.428) 2.648 4.861 ( -0.757 -3.843 0.075) 3.917 5.338 ( -0.227 4.280 0.847) 4.369 5.381 ( -2.124 3.826 -1.354) 4.580 5.606 ( -0.853 -1.079 1.608) 2.116 5.648 ( -2.433 -3.342 0.347) 4.149 5.737 ( 0.468 -2.321 -0.025) 2.368 5.784 ( -0.046 -1.969 -1.489) 2.469 5.870 ( 0.698 -2.943 1.104) 3.220 5.886 ( 0.959 -2.596 0.342) 2.788 ======================= Grid point 185 (68/96) ======================= q-point: ( 0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.675 -1.724 5.256) 5.573 1.286 ( -3.223 -1.338 4.103) 5.386 1.413 ( 0.198 -3.910 -1.457) 4.178 1.439 ( -1.562 -7.190 -2.795) 7.870 1.867 ( 0.332 3.397 0.978) 3.550 1.881 ( -0.073 4.249 -0.565) 4.287 1.905 ( 0.950 3.651 1.034) 3.912 2.008 ( -7.530 1.246 -3.470) 8.384 2.845 ( 1.725 5.511 1.419) 5.947 2.850 ( 1.731 6.083 1.024) 6.407 3.033 ( 1.922 0.108 -6.580) 6.856 3.039 ( 1.158 -0.493 -6.655) 6.773 3.192 ( 2.456 -2.072 3.026) 4.414 3.239 ( -3.290 -1.603 4.352) 5.686 3.338 ( 4.715 -2.897 -0.532) 5.559 3.426 ( 0.689 -1.129 -4.542) 4.731 3.514 ( -3.458 2.703 2.233) 4.925 3.574 ( -3.480 2.403 -2.400) 4.863 3.703 ( 0.558 -2.724 1.627) 3.221 3.732 ( -1.218 -2.625 1.798) 3.407 3.809 ( 5.478 -0.210 -1.379) 5.653 3.811 ( 2.049 0.542 0.704) 2.233 3.908 ( -2.829 0.008 0.501) 2.873 3.979 ( -6.434 -0.579 -2.649) 6.983 4.564 ( 2.763 0.746 1.285) 3.137 4.597 ( -0.180 0.963 -0.125) 0.987 4.824 ( 0.227 -4.149 0.484) 4.184 4.838 ( -1.243 -4.785 0.038) 4.944 5.339 ( 0.295 3.952 0.408) 3.984 5.351 ( -1.032 3.947 -0.176) 4.083 5.597 ( 0.049 -2.410 0.760) 2.527 5.611 ( -1.432 -3.167 0.288) 3.488 5.754 ( 1.168 -1.157 -0.019) 1.644 5.775 ( -0.886 -0.989 -0.671) 1.487 5.882 ( 0.639 -3.046 0.571) 3.165 5.892 ( -0.263 -2.794 0.168) 2.812 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.000 1.225 1.475) 1.918 1.323 ( 0.000 -0.424 0.568) 0.709 1.701 ( 0.000 2.786 -1.080) 2.988 1.715 ( 0.000 2.272 0.243) 2.285 1.905 ( 0.000 1.179 3.754) 3.935 1.931 ( 0.000 -0.599 1.808) 1.905 2.068 ( 0.000 -1.226 7.136) 7.241 2.129 ( 0.000 -5.307 7.076) 8.845 2.771 ( 0.000 8.268 -6.427) 10.472 2.831 ( 0.000 -0.728 -0.727) 1.029 2.837 ( 0.000 -1.522 -1.679) 2.267 2.876 ( 0.000 -1.663 -7.922) 8.095 3.049 ( 0.000 1.133 -4.994) 5.121 3.096 ( 0.000 -3.155 -6.484) 7.211 3.317 ( 0.000 1.615 -0.002) 1.615 3.377 ( 0.000 -3.723 -3.117) 4.855 3.532 ( 0.000 0.467 -0.775) 0.904 3.554 ( 0.000 -2.300 -2.389) 3.316 3.839 ( 0.000 5.594 3.983) 6.868 3.900 ( 0.000 6.598 3.348) 7.399 3.952 ( 0.000 -3.561 5.117) 6.234 3.957 ( 0.000 4.674 3.043) 5.577 3.992 ( 0.000 0.911 0.448) 1.015 4.042 ( 0.000 -6.043 3.350) 6.910 4.486 ( 0.000 -0.041 -3.918) 3.918 4.508 ( 0.000 -1.962 -3.063) 3.637 4.806 ( 0.000 -0.241 1.946) 1.961 4.815 ( 0.000 -0.571 1.174) 1.306 5.425 ( 0.000 2.729 0.300) 2.746 5.459 ( 0.000 -0.404 -1.493) 1.547 5.634 ( 0.000 -0.051 1.531) 1.532 5.663 ( 0.000 -3.639 0.885) 3.745 5.694 ( 0.000 -1.319 -1.270) 1.831 5.710 ( 0.000 -1.796 -2.421) 3.015 5.811 ( 0.000 0.619 0.611) 0.869 5.818 ( 0.000 -0.090 0.080) 0.121 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.14 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -0.768 1.493 1.169) 2.046 1.332 ( 0.579 -1.390 -0.410) 1.560 1.605 ( -8.712 1.868 0.292) 8.914 1.617 ( -8.175 1.266 -0.365) 8.281 1.908 ( -1.730 0.947 2.939) 3.539 1.929 ( 0.673 -0.114 2.356) 2.453 2.045 ( -1.915 1.188 6.352) 6.740 2.132 ( -0.580 -5.517 3.350) 6.481 2.825 ( 4.116 6.489 -4.657) 8.985 2.835 ( 2.269 2.451 -1.970) 3.878 2.867 ( 2.540 -1.991 -2.799) 4.272 2.933 ( 4.422 -2.564 -7.407) 8.999 3.064 ( 2.104 2.199 -3.119) 4.358 3.130 ( 3.176 -3.629 -5.471) 7.293 3.360 ( 4.369 0.561 0.720) 4.463 3.391 ( 0.695 -1.700 -0.690) 1.962 3.481 ( -4.764 -0.156 -1.315) 4.945 3.504 ( -3.003 -2.743 -2.345) 4.695 3.812 ( -3.485 3.368 4.814) 6.831 3.842 ( -5.347 1.533 5.646) 7.926 3.909 ( -2.386 4.548 2.611) 5.762 3.969 ( -2.685 -0.460 3.999) 4.839 4.012 ( 1.642 0.971 -0.894) 2.107 4.044 ( 0.740 -2.943 -0.398) 3.061 4.489 ( 0.635 -0.303 -2.930) 3.014 4.504 ( 0.230 -1.786 -2.348) 2.959 4.802 ( -0.304 0.233 2.030) 2.065 4.821 ( 0.151 -1.236 0.950) 1.566 5.423 ( -0.138 2.933 0.443) 2.969 5.455 ( -0.374 0.162 -1.247) 1.312 5.609 ( -2.531 -1.241 1.850) 3.372 5.619 ( -3.384 -2.907 1.524) 4.714 5.703 ( 0.792 -0.336 -1.987) 2.165 5.723 ( 1.343 -1.905 -2.382) 3.333 5.830 ( 0.830 -0.087 0.211) 0.861 5.832 ( 1.490 -0.226 0.236) 1.526 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.29 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -2.153 1.601 1.448) 3.049 1.329 ( -1.146 -3.547 -1.513) 4.023 1.429 ( -8.899 1.160 0.841) 9.014 1.454 ( -8.094 -0.751 -0.689) 8.158 1.893 ( 0.593 1.887 2.721) 3.364 1.924 ( -0.310 -0.814 2.715) 2.852 2.009 ( -1.881 3.770 1.544) 4.487 2.091 ( -3.555 -3.662 -0.920) 5.186 2.880 ( 3.137 2.280 -2.447) 4.585 2.910 ( 3.472 3.151 -3.158) 5.653 2.933 ( 3.470 -0.116 -4.974) 6.066 2.998 ( 2.157 -1.969 -7.685) 8.221 3.137 ( 4.833 2.971 0.569) 5.702 3.200 ( 3.580 -2.842 -1.195) 4.724 3.344 ( -4.670 1.559 1.217) 5.071 3.395 ( -2.905 -2.040 -0.912) 3.665 3.477 ( 6.250 -0.685 1.361) 6.433 3.520 ( 4.382 -3.712 0.212) 5.747 3.722 ( -4.985 1.632 4.819) 7.123 3.752 ( -2.711 -0.531 4.112) 4.954 3.851 ( -3.476 3.015 0.303) 4.611 3.875 ( -6.261 0.790 0.049) 6.311 4.000 ( -3.218 1.491 -0.642) 3.604 4.039 ( -2.469 -1.917 -1.120) 3.320 4.520 ( 3.115 0.741 -0.470) 3.236 4.547 ( 4.131 -1.584 -1.749) 4.757 4.785 ( -1.818 -0.229 1.828) 2.588 4.807 ( -1.827 -1.841 0.464) 2.635 5.421 ( -0.015 3.475 0.749) 3.555 5.446 ( -0.587 1.912 -0.529) 2.069 5.554 ( -2.716 -2.924 2.030) 4.477 5.561 ( -2.538 -3.151 1.166) 4.211 5.729 ( 1.821 0.743 -1.539) 2.498 5.754 ( 1.824 -1.382 -2.182) 3.162 5.836 ( -0.280 -0.238 0.159) 0.401 5.849 ( 0.155 -1.228 -0.352) 1.287 ======================= Grid point 192 (72/96) ======================= q-point: ( 0.43 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.101 1.198 2.050) 2.377 1.286 ( -4.429 0.848 1.052) 4.630 1.309 ( -1.414 -4.566 -0.482) 4.804 1.335 ( -4.018 -3.163 -0.630) 5.152 1.925 ( 2.258 2.162 0.697) 3.203 1.944 ( 2.563 0.770 0.045) 2.677 1.971 ( -2.123 3.002 -0.243) 3.685 2.014 ( -4.141 -0.897 -1.857) 4.626 2.934 ( 2.208 2.830 -3.325) 4.893 2.952 ( 0.494 3.802 -3.935) 5.494 2.985 ( 2.452 -2.461 -5.914) 6.859 3.015 ( -0.405 -2.256 -7.135) 7.494 3.206 ( 2.089 2.808 3.860) 5.211 3.244 ( -0.998 1.774 3.533) 4.078 3.281 ( 1.389 -2.326 1.218) 2.971 3.345 ( -3.268 -5.328 -0.079) 6.251 3.578 ( 5.081 2.052 2.315) 5.948 3.615 ( 3.252 0.098 2.081) 3.862 3.665 ( -1.116 1.461 2.728) 3.289 3.716 ( -4.872 -0.741 3.551) 6.074 3.809 ( 3.394 0.385 -2.469) 4.215 3.821 ( 1.906 -0.269 -1.601) 2.504 3.907 ( -5.714 0.636 -0.009) 5.749 3.943 ( -6.954 -2.344 -1.708) 7.535 4.602 ( 4.804 2.595 0.794) 5.518 4.632 ( 3.433 1.197 -0.698) 3.702 4.734 ( -2.706 -2.798 1.037) 4.028 4.755 ( -3.366 -3.349 -0.199) 4.752 5.425 ( 0.360 4.101 0.909) 4.216 5.434 ( -0.621 3.883 0.453) 3.958 5.520 ( -0.740 -4.215 1.381) 4.496 5.525 ( -1.161 -4.072 0.990) 4.349 5.766 ( 1.884 1.510 -1.010) 2.617 5.783 ( 0.701 0.823 -1.566) 1.903 5.825 ( -0.316 -1.917 -0.263) 1.960 5.839 ( -1.084 -2.216 -0.789) 2.590 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 0.000 -12.909) 12.909 0.859 ( 0.000 0.000 12.909) 12.909 1.080 ( 0.000 0.000 -18.774) 18.774 1.080 ( 0.000 0.000 18.774) 18.774 1.678 ( 0.000 0.000 -0.652) 0.652 1.678 ( 0.000 0.000 0.652) 0.652 2.044 ( 0.000 0.000 -24.758) 24.758 2.044 ( 0.000 0.000 24.758) 24.758 2.239 ( 0.000 0.000 -15.536) 15.536 2.239 ( 0.000 0.000 15.536) 15.536 3.176 ( 0.000 0.000 -15.988) 15.988 3.176 ( 0.000 0.000 15.988) 15.988 3.218 ( 0.000 0.000 -0.247) 0.247 3.218 ( 0.000 0.000 0.247) 0.247 3.451 ( 0.000 0.000 -2.049) 2.049 3.451 ( 0.000 0.000 2.049) 2.049 3.555 ( 0.000 0.000 -5.334) 5.334 3.555 ( 0.000 0.000 5.334) 5.334 3.757 ( 0.000 0.000 -3.242) 3.242 3.757 ( 0.000 0.000 3.242) 3.242 3.919 ( 0.000 0.000 -1.073) 1.073 3.919 ( 0.000 0.000 1.073) 1.073 4.393 ( 0.000 0.000 -4.202) 4.202 4.393 ( 0.000 0.000 4.202) 4.202 4.606 ( 0.000 0.000 -2.390) 2.390 4.606 ( 0.000 0.000 2.390) 2.390 4.883 ( 0.000 0.000 -3.519) 3.519 4.883 ( 0.000 0.000 3.519) 3.519 5.086 ( 0.000 0.000 -4.711) 4.711 5.086 ( 0.000 0.000 4.711) 4.711 5.288 ( 0.000 0.000 -1.012) 1.012 5.288 ( 0.000 0.000 1.012) 1.012 5.867 ( 0.000 0.000 -0.323) 0.323 5.867 ( 0.000 0.000 0.323) 0.323 6.580 ( 0.000 0.000 -9.313) 9.313 6.580 ( 0.000 0.000 9.313) 9.313 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 7.688 0.000 -11.118) 13.517 0.937 ( 7.688 0.000 11.118) 13.517 1.132 ( 5.685 0.000 -16.569) 17.517 1.132 ( 5.685 0.000 16.569) 17.517 1.663 ( -1.630 0.000 -0.812) 1.821 1.663 ( -1.630 0.000 0.812) 1.821 2.106 ( 3.411 0.000 -16.886) 17.227 2.106 ( 3.411 0.000 16.886) 17.227 2.237 ( 2.138 0.000 -20.788) 20.898 2.237 ( 2.138 0.000 20.788) 20.898 3.106 ( -6.424 0.000 -13.541) 14.987 3.106 ( -6.424 0.000 13.541) 14.987 3.219 ( 0.126 0.000 -0.152) 0.198 3.219 ( 0.126 0.000 0.152) 0.198 3.443 ( -0.552 0.000 -3.554) 3.597 3.443 ( -0.552 0.000 3.554) 3.597 3.538 ( -1.727 0.000 -4.828) 5.127 3.538 ( -1.727 0.000 4.828) 5.127 3.780 ( 1.293 0.000 -2.927) 3.200 3.780 ( 1.293 0.000 2.927) 3.200 3.904 ( -1.419 0.000 -2.254) 2.664 3.904 ( -1.419 0.000 2.254) 2.664 4.384 ( -0.964 0.000 -2.385) 2.572 4.384 ( -0.964 0.000 2.385) 2.572 4.618 ( 1.106 0.000 -2.028) 2.310 4.618 ( 1.106 0.000 2.028) 2.310 4.874 ( -0.362 0.000 -1.264) 1.315 4.874 ( -0.362 0.000 1.264) 1.315 5.127 ( 3.616 0.000 -3.297) 4.893 5.127 ( 3.616 0.000 3.297) 4.893 5.288 ( 0.001 0.000 -0.895) 0.895 5.288 ( 0.001 0.000 0.895) 0.895 5.897 ( 3.007 0.000 -0.748) 3.099 5.897 ( 3.007 0.000 0.748) 3.099 6.522 ( -5.745 0.000 -7.726) 9.628 6.522 ( -5.745 0.000 7.726) 9.628 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 10.753 0.000 -7.652) 13.198 1.119 ( 10.753 0.000 7.652) 13.198 1.300 ( 11.801 0.000 -11.736) 16.643 1.300 ( 11.801 0.000 11.736) 16.643 1.611 ( -4.017 0.000 -1.357) 4.240 1.611 ( -4.017 0.000 1.357) 4.240 2.043 ( -8.324 0.000 -9.904) 12.937 2.043 ( -8.324 0.000 9.904) 12.937 2.406 ( 12.815 0.000 -21.861) 25.341 2.406 ( 12.815 0.000 21.861) 25.341 2.973 ( -7.019 0.000 -8.911) 11.343 2.973 ( -7.019 0.000 8.911) 11.343 3.223 ( 0.327 0.000 -0.182) 0.374 3.223 ( 0.327 0.000 0.182) 0.374 3.434 ( -0.450 0.000 -2.099) 2.147 3.434 ( -0.450 0.000 2.099) 2.147 3.498 ( -2.251 0.000 -3.455) 4.124 3.498 ( -2.251 0.000 3.455) 4.124 3.757 ( -3.933 0.000 -2.399) 4.607 3.757 ( -3.933 0.000 2.399) 4.607 3.891 ( 0.406 0.000 -3.391) 3.415 3.891 ( 0.406 0.000 3.391) 3.415 4.361 ( -1.132 0.000 -0.712) 1.338 4.361 ( -1.132 0.000 0.712) 1.338 4.642 ( 1.321 0.000 -1.225) 1.802 4.642 ( 1.321 0.000 1.225) 1.802 4.878 ( 0.611 0.000 -3.001) 3.063 4.878 ( 0.611 0.000 3.001) 3.063 5.201 ( 3.805 0.000 -1.846) 4.229 5.201 ( 3.805 0.000 1.846) 4.229 5.288 ( -0.002 0.000 -0.593) 0.593 5.288 ( -0.002 0.000 0.593) 0.593 5.975 ( 5.077 0.000 -0.977) 5.170 5.975 ( 5.077 0.000 0.977) 5.170 6.384 ( -8.295 0.000 -5.067) 9.720 6.384 ( -8.295 0.000 5.067) 9.720 ======================= Grid point 237 (76/96) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 8.919 0.000 -4.219) 9.866 1.315 ( 8.919 0.000 4.219) 9.866 1.511 ( -6.133 0.000 -2.144) 6.497 1.511 ( -6.133 0.000 2.144) 6.497 1.557 ( 14.570 0.000 -8.147) 16.693 1.557 ( 14.570 0.000 8.147) 16.693 1.834 ( -13.193 0.000 -7.912) 15.384 1.834 ( -13.193 0.000 7.912) 15.384 2.648 ( 11.643 0.000 -13.674) 17.960 2.648 ( 11.643 0.000 13.674) 17.960 2.838 ( -7.806 0.000 -7.109) 10.558 2.838 ( -7.806 0.000 7.109) 10.558 3.230 ( 0.240 0.000 -0.163) 0.290 3.230 ( 0.240 0.000 0.163) 0.290 3.426 ( -0.260 0.000 -0.654) 0.703 3.426 ( -0.260 0.000 0.654) 0.703 3.463 ( -1.072 0.000 -1.310) 1.693 3.463 ( -1.072 0.000 1.310) 1.693 3.676 ( -3.071 0.000 -1.737) 3.529 3.676 ( -3.071 0.000 1.737) 3.529 3.902 ( 0.398 0.000 -1.673) 1.720 3.902 ( 0.398 0.000 1.673) 1.720 4.348 ( -0.304 0.000 -0.713) 0.776 4.348 ( -0.304 0.000 0.713) 0.776 4.661 ( 0.570 0.000 -0.392) 0.691 4.661 ( 0.570 0.000 0.392) 0.691 4.888 ( 0.296 0.000 -1.544) 1.572 4.888 ( 0.296 0.000 1.544) 1.572 5.257 ( 1.705 0.000 -0.596) 1.806 5.257 ( 1.705 0.000 0.596) 1.806 5.288 ( -0.002 0.000 -0.204) 0.204 5.288 ( -0.002 0.000 0.204) 0.204 6.086 ( 6.638 0.000 -1.682) 6.848 6.086 ( 6.638 0.000 1.682) 6.848 6.226 ( -8.077 0.000 -3.100) 8.651 6.226 ( -8.077 0.000 3.100) 8.651 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 4.912 -10.697) 11.771 0.907 ( 0.000 4.912 10.697) 11.771 1.140 ( 0.000 5.242 -16.137) 16.967 1.140 ( 0.000 5.242 16.137) 16.967 1.777 ( 0.000 7.377 -2.095) 7.669 1.777 ( 0.000 7.377 2.095) 7.669 2.095 ( 0.000 4.332 -21.135) 21.575 2.095 ( 0.000 4.332 21.135) 21.575 2.268 ( 0.000 3.346 -13.681) 14.084 2.268 ( 0.000 3.346 13.681) 14.084 3.046 ( 0.000 -5.926 -12.756) 14.065 3.046 ( 0.000 -5.926 12.756) 14.065 3.320 ( 0.000 2.401 -1.939) 3.086 3.320 ( 0.000 2.401 1.939) 3.086 3.397 ( 0.000 -2.686 -0.569) 2.746 3.397 ( 0.000 -2.686 0.569) 2.746 3.585 ( 0.000 1.224 -1.226) 1.732 3.585 ( 0.000 1.224 1.226) 1.732 3.741 ( 0.000 -1.221 -2.991) 3.231 3.741 ( 0.000 -1.221 2.991) 3.231 3.926 ( 0.000 0.922 -1.456) 1.724 3.926 ( 0.000 0.922 1.456) 1.724 4.238 ( 0.000 -10.215 -3.195) 10.703 4.238 ( 0.000 -10.215 3.195) 10.703 4.699 ( 0.000 2.189 -2.967) 3.687 4.699 ( 0.000 2.189 2.967) 3.687 4.877 ( 0.000 1.636 -4.755) 5.028 4.877 ( 0.000 1.636 4.755) 5.028 5.091 ( 0.000 1.129 -3.386) 3.570 5.091 ( 0.000 1.129 3.386) 3.570 5.365 ( 0.000 6.192 -2.064) 6.527 5.365 ( 0.000 6.192 2.064) 6.527 5.864 ( 0.000 -0.311 -0.177) 0.357 5.864 ( 0.000 -0.311 0.177) 0.357 6.486 ( 0.000 -8.402 -6.996) 10.933 6.486 ( 0.000 -8.402 6.996) 10.933 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.14 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 6.923 3.803 -10.219) 12.915 0.976 ( 6.923 3.803 10.219) 12.915 1.186 ( 5.106 4.795 -14.163) 15.801 1.186 ( 5.106 4.795 14.163) 15.801 1.767 ( -1.379 7.739 -1.851) 8.076 1.767 ( -1.379 7.739 1.851) 8.076 2.133 ( 0.560 2.299 -12.457) 12.679 2.133 ( 0.560 2.299 12.457) 12.679 2.269 ( 3.044 3.619 -16.825) 17.477 2.269 ( 3.044 3.619 16.825) 17.477 3.014 ( -3.305 -4.960 -12.575) 13.916 3.014 ( -3.305 -4.960 12.575) 13.916 3.282 ( -2.676 1.814 -0.706) 3.309 3.282 ( -2.676 1.814 0.706) 3.309 3.419 ( 1.451 -1.227 -0.280) 1.921 3.419 ( 1.451 -1.227 0.280) 1.921 3.551 ( -3.083 0.626 -1.255) 3.387 3.551 ( -3.083 0.626 1.255) 3.387 3.764 ( 1.537 -1.305 -2.573) 3.269 3.764 ( 1.537 -1.305 2.573) 3.269 3.912 ( -1.321 0.853 -2.012) 2.553 3.912 ( -1.321 0.853 2.012) 2.553 4.237 ( -0.156 -9.894 -1.576) 10.020 4.237 ( -0.156 -9.894 1.576) 10.020 4.709 ( 0.725 2.378 -1.496) 2.901 4.709 ( 0.725 2.378 1.496) 2.901 4.856 ( -1.477 1.075 -4.738) 5.078 4.856 ( -1.477 1.075 4.738) 5.078 5.123 ( 3.014 0.368 -2.572) 3.979 5.123 ( 3.014 0.368 2.572) 3.979 5.370 ( 0.436 6.404 -1.855) 6.681 5.370 ( 0.436 6.404 1.855) 6.681 5.890 ( 2.597 -0.686 -0.669) 2.768 5.890 ( 2.597 -0.686 0.669) 2.768 6.438 ( -4.762 -7.535 -5.944) 10.714 6.438 ( -4.762 -7.535 5.944) 10.714 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.29 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 11.128 2.647 -8.034) 13.978 1.151 ( 11.128 2.647 8.034) 13.978 1.336 ( 10.485 3.365 -9.988) 14.867 1.336 ( 10.485 3.365 9.988) 14.867 1.713 ( -4.435 7.946 -2.246) 9.373 1.713 ( -4.435 7.946 2.246) 9.373 2.036 ( -9.155 -0.462 -8.631) 12.591 2.036 ( -9.155 -0.462 8.631) 12.591 2.432 ( 11.523 2.642 -17.936) 21.482 2.432 ( 11.523 2.642 17.936) 21.482 2.931 ( -5.112 -2.585 -9.899) 11.437 2.931 ( -5.112 -2.585 9.899) 11.437 3.248 ( -0.777 1.255 -1.759) 2.296 3.248 ( -0.777 1.255 1.759) 2.296 3.431 ( -0.855 -0.422 -2.343) 2.529 3.431 ( -0.855 -0.422 2.343) 2.529 3.494 ( -1.911 -0.103 -2.022) 2.784 3.494 ( -1.911 -0.103 2.022) 2.784 3.766 ( -1.848 0.560 -1.498) 2.444 3.766 ( -1.848 0.560 1.498) 2.444 3.893 ( -0.268 0.195 -2.457) 2.479 3.893 ( -0.268 0.195 2.457) 2.479 4.232 ( -0.314 -9.280 -0.590) 9.304 4.232 ( -0.314 -9.280 0.590) 9.304 4.721 ( 0.763 2.387 -0.937) 2.675 4.721 ( 0.763 2.387 0.937) 2.675 4.833 ( -1.226 -0.913 -5.414) 5.625 4.833 ( -1.226 -0.913 5.414) 5.625 5.192 ( 3.908 -0.233 -1.600) 4.229 5.192 ( 3.908 -0.233 1.600) 4.229 5.377 ( 0.142 6.556 -1.492) 6.726 5.377 ( 0.142 6.556 1.492) 6.726 5.958 ( 4.498 -1.572 -0.847) 4.839 5.958 ( 4.498 -1.572 0.847) 4.839 6.321 ( -7.146 -5.706 -4.032) 9.994 6.321 ( -7.146 -5.706 4.032) 9.994 ======================= Grid point 251 (80/96) ======================= q-point: ( 0.43 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 10.454 4.107 -4.692) 12.173 1.368 ( 10.454 4.107 4.692) 12.173 1.556 ( 9.020 1.389 -6.094) 10.973 1.556 ( 9.020 1.389 6.094) 10.973 1.606 ( -3.136 6.333 -2.121) 7.378 1.606 ( -3.136 6.333 2.121) 7.378 1.821 ( -12.917 -1.097 -6.932) 14.701 1.821 ( -12.917 -1.097 6.932) 14.701 2.643 ( 9.562 -0.079 -11.181) 14.712 2.643 ( 9.562 -0.079 11.181) 14.712 2.824 ( -6.061 -0.355 -7.173) 9.397 2.824 ( -6.061 -0.355 7.173) 9.397 3.245 ( 0.195 1.225 -0.673) 1.411 3.245 ( 0.195 1.225 0.673) 1.411 3.394 ( -1.726 -1.685 -1.648) 2.921 3.394 ( -1.726 -1.685 1.648) 2.921 3.488 ( 0.332 0.990 -1.214) 1.602 3.488 ( 0.332 0.990 1.214) 1.602 3.717 ( -2.143 3.275 -1.092) 4.063 3.717 ( -2.143 3.275 1.092) 4.063 3.897 ( 0.286 -0.464 -1.390) 1.493 3.897 ( 0.286 -0.464 1.390) 1.493 4.227 ( -0.163 -9.217 -0.630) 9.240 4.227 ( -0.163 -9.217 0.630) 9.240 4.743 ( 1.286 4.338 -1.572) 4.790 4.743 ( 1.286 4.338 1.572) 4.790 4.805 ( -1.403 -4.830 -3.294) 6.012 4.805 ( -1.403 -4.830 3.294) 6.012 5.255 ( 2.171 -0.075 -0.718) 2.288 5.255 ( 2.171 -0.075 0.718) 2.288 5.374 ( -0.307 6.374 -0.804) 6.432 5.374 ( -0.307 6.374 0.804) 6.432 6.057 ( 5.941 -2.692 -1.284) 6.647 6.057 ( 5.941 -2.692 1.284) 6.647 6.183 ( -7.149 -3.919 -2.437) 8.509 6.183 ( -7.149 -3.919 2.437) 8.509 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 9.357 -6.415) 11.344 1.063 ( 0.000 9.357 6.415) 11.344 1.275 ( 0.000 7.188 -10.954) 13.102 1.275 ( 0.000 7.188 10.954) 13.102 1.886 ( 0.000 2.202 -5.265) 5.707 1.886 ( 0.000 2.202 5.265) 5.707 2.217 ( 0.000 6.885 -16.733) 18.094 2.217 ( 0.000 6.885 16.733) 18.094 2.372 ( 0.000 5.427 -4.996) 7.377 2.372 ( 0.000 5.427 4.996) 7.377 2.964 ( 0.000 -1.956 -11.686) 11.848 2.964 ( 0.000 -1.956 11.686) 11.848 3.275 ( 0.000 -4.216 -0.792) 4.290 3.275 ( 0.000 -4.216 0.792) 4.290 3.393 ( 0.000 1.002 -2.699) 2.879 3.393 ( 0.000 1.002 2.699) 2.879 3.575 ( 0.000 -2.362 -1.327) 2.709 3.575 ( 0.000 -2.362 1.327) 2.709 3.723 ( 0.000 -0.096 -2.255) 2.257 3.723 ( 0.000 -0.096 2.255) 2.257 3.951 ( 0.000 -0.938 -1.786) 2.018 3.951 ( 0.000 -0.938 1.786) 2.018 4.046 ( 0.000 -5.323 -3.730) 6.500 4.046 ( 0.000 -5.323 3.730) 6.500 4.658 ( 0.000 -3.861 -0.085) 3.862 4.658 ( 0.000 -3.861 0.085) 3.862 4.919 ( 0.000 0.175 -6.397) 6.400 4.919 ( 0.000 0.175 6.397) 6.400 5.164 ( 0.000 5.712 -2.924) 6.416 5.164 ( 0.000 5.712 2.924) 6.416 5.504 ( 0.000 6.531 -2.917) 7.153 5.504 ( 0.000 6.531 2.917) 7.153 5.853 ( 0.000 -0.818 -0.174) 0.837 5.853 ( 0.000 -0.818 0.174) 0.837 6.266 ( 0.000 -11.744 -3.401) 12.227 6.266 ( 0.000 -11.744 3.401) 12.227 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.14 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 3.662 7.319 -7.265) 10.943 1.095 ( 3.662 7.319 7.265) 10.943 1.309 ( 3.869 6.416 -9.561) 12.147 1.309 ( 3.869 6.416 9.561) 12.147 1.876 ( -1.350 1.614 -5.195) 5.604 1.876 ( -1.350 1.614 5.195) 5.604 2.218 ( -3.291 5.439 -6.514) 9.101 2.218 ( -3.291 5.439 6.514) 9.101 2.377 ( 3.597 6.001 -5.493) 8.895 2.377 ( 3.597 6.001 5.493) 8.895 2.950 ( -1.457 -1.194 -11.001) 11.161 2.950 ( -1.457 -1.194 11.001) 11.161 3.265 ( -0.873 -2.475 -1.355) 2.954 3.265 ( -0.873 -2.475 1.355) 2.954 3.407 ( 1.365 0.218 -3.322) 3.598 3.407 ( 1.365 0.218 3.322) 3.598 3.549 ( -2.869 -1.082 -0.597) 3.124 3.549 ( -2.869 -1.082 0.597) 3.124 3.735 ( 1.362 -1.417 -1.380) 2.402 3.735 ( 1.362 -1.417 1.380) 2.402 3.928 ( -2.043 -0.723 -0.819) 2.316 3.928 ( -2.043 -0.723 0.819) 2.316 4.054 ( 0.504 -5.490 -1.858) 5.818 4.054 ( 0.504 -5.490 1.858) 5.818 4.665 ( 0.312 -4.028 -0.678) 4.096 4.665 ( 0.312 -4.028 0.678) 4.096 4.911 ( -0.657 1.186 -6.523) 6.662 4.911 ( -0.657 1.186 6.523) 6.662 5.169 ( 0.781 4.301 -2.192) 4.890 5.169 ( 0.781 4.301 2.192) 4.890 5.509 ( 0.386 6.325 -2.492) 6.809 5.509 ( 0.386 6.325 2.492) 6.809 5.868 ( 1.609 -1.350 -0.465) 2.151 5.868 ( 1.609 -1.350 0.465) 2.151 6.239 ( -2.810 -10.767 -2.945) 11.510 6.239 ( -2.810 -10.767 2.945) 11.510 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 9.373 3.478 -7.170) 12.303 1.216 ( 9.373 3.478 7.170) 12.303 1.420 ( 7.443 3.895 -7.058) 10.971 1.420 ( 7.443 3.895 7.058) 10.971 1.828 ( -3.781 1.306 -4.896) 6.322 1.828 ( -3.781 1.306 4.896) 6.322 2.060 ( -11.951 3.093 -3.874) 12.939 2.060 ( -11.951 3.093 3.874) 12.939 2.517 ( 9.133 5.438 -9.732) 14.411 2.517 ( 9.133 5.438 9.732) 14.411 2.911 ( -2.617 0.847 -9.058) 9.466 2.911 ( -2.617 0.847 9.058) 9.466 3.256 ( 0.151 -0.324 -1.262) 1.312 3.256 ( 0.151 -0.324 1.262) 1.312 3.428 ( -0.372 0.255 -2.331) 2.375 3.428 ( -0.372 0.255 2.331) 2.375 3.485 ( -2.341 -0.594 -0.439) 2.455 3.485 ( -2.341 -0.594 0.439) 2.455 3.766 ( 1.521 -0.935 -1.790) 2.529 3.766 ( 1.521 -0.935 1.790) 2.529 3.892 ( -1.325 -0.975 -0.952) 1.901 3.892 ( -1.325 -0.975 0.952) 1.901 4.053 ( -0.800 -6.238 -1.267) 6.416 4.053 ( -0.800 -6.238 1.267) 6.416 4.662 ( -0.373 -4.443 -1.345) 4.657 4.662 ( -0.373 -4.443 1.345) 4.657 4.895 ( -1.165 2.970 -5.155) 6.063 4.895 ( -1.165 2.970 5.155) 6.063 5.202 ( 2.651 1.594 -1.228) 3.328 5.202 ( 2.651 1.594 1.228) 3.328 5.512 ( -0.188 5.851 -1.727) 6.104 5.512 ( -0.188 5.851 1.727) 6.104 5.912 ( 2.958 -2.746 -0.494) 4.066 5.912 ( 2.958 -2.746 0.494) 4.066 6.167 ( -4.536 -8.426 -1.908) 9.757 6.167 ( -4.536 -8.426 1.908) 9.757 ======================= Grid point 265 (84/96) ======================= q-point: ( 0.43 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 11.606 0.983 -4.354) 12.435 1.432 ( 11.606 0.983 4.354) 12.435 1.567 ( 7.135 -0.746 -4.891) 8.682 1.567 ( 7.135 -0.746 4.891) 8.682 1.735 ( -5.499 3.826 -4.041) 7.824 1.735 ( -5.499 3.826 4.041) 7.824 1.811 ( -12.449 1.683 -4.296) 13.276 1.811 ( -12.449 1.683 4.296) 13.276 2.672 ( 6.061 3.410 -5.618) 8.940 2.672 ( 6.061 3.410 5.618) 8.940 2.853 ( -3.053 3.159 -5.415) 6.973 2.853 ( -3.053 3.159 5.415) 6.973 3.270 ( 0.934 0.955 -0.557) 1.448 3.270 ( 0.934 0.955 0.557) 1.448 3.381 ( -2.484 0.523 -0.551) 2.597 3.381 ( -2.484 0.523 0.551) 2.597 3.485 ( 0.642 -1.290 -1.251) 1.908 3.485 ( 0.642 -1.290 1.251) 1.908 3.782 ( 0.234 2.211 -0.833) 2.375 3.782 ( 0.234 2.211 0.833) 2.375 3.884 ( 0.260 -0.777 -1.087) 1.361 3.884 ( 0.260 -0.777 1.087) 1.361 4.029 ( -1.180 -8.525 -0.918) 8.655 4.029 ( -1.180 -8.525 0.918) 8.655 4.660 ( 0.108 -5.230 -0.591) 5.265 4.660 ( 0.108 -5.230 0.591) 5.265 4.871 ( -0.956 4.118 -1.902) 4.636 4.871 ( -0.956 4.118 1.902) 4.636 5.252 ( 1.845 -0.021 -0.518) 1.917 5.252 ( 1.845 -0.021 0.518) 1.917 5.504 ( -0.455 5.522 -0.722) 5.588 5.504 ( -0.455 5.522 0.722) 5.588 5.976 ( 3.516 -4.991 -0.263) 6.111 5.976 ( 3.516 -4.991 0.263) 6.111 6.079 ( -4.261 -5.442 -0.810) 6.959 6.079 ( -4.261 -5.442 0.810) 6.959 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 6.607 -2.690) 7.133 1.245 ( 0.000 6.607 2.690) 7.133 1.436 ( 0.000 8.406 -4.814) 9.687 1.436 ( 0.000 8.406 4.814) 9.687 1.902 ( 0.000 0.381 -4.155) 4.173 1.902 ( 0.000 0.381 4.155) 4.173 2.304 ( 0.000 -0.170 -2.895) 2.900 2.304 ( 0.000 -0.170 2.895) 2.900 2.494 ( 0.000 7.127 -10.324) 12.546 2.494 ( 0.000 7.127 10.324) 12.546 2.931 ( 0.000 -2.123 -4.389) 4.875 2.931 ( 0.000 -2.123 4.389) 4.875 3.173 ( 0.000 -5.230 -2.630) 5.854 3.173 ( 0.000 -5.230 2.630) 5.854 3.442 ( 0.000 0.931 -8.485) 8.536 3.442 ( 0.000 0.931 8.485) 8.536 3.514 ( 0.000 -0.377 -2.543) 2.571 3.514 ( 0.000 -0.377 2.543) 2.571 3.741 ( 0.000 1.373 -0.131) 1.379 3.741 ( 0.000 1.373 0.131) 1.379 3.847 ( 0.000 -3.721 -0.047) 3.721 3.847 ( 0.000 -3.721 0.047) 3.721 4.070 ( 0.000 3.009 -4.351) 5.290 4.070 ( 0.000 3.009 4.351) 5.290 4.574 ( 0.000 -3.925 -1.556) 4.223 4.574 ( 0.000 -3.925 1.556) 4.223 4.889 ( 0.000 -2.361 -3.700) 4.389 4.889 ( 0.000 -2.361 3.700) 4.389 5.288 ( 0.000 5.502 -3.362) 6.448 5.288 ( 0.000 5.502 3.362) 6.448 5.622 ( 0.000 4.417 -3.170) 5.437 5.622 ( 0.000 4.417 3.170) 5.437 5.829 ( 0.000 -1.353 -0.391) 1.408 5.829 ( 0.000 -1.353 0.391) 1.408 6.021 ( 0.000 -11.262 -1.446) 11.355 6.021 ( 0.000 -11.262 1.446) 11.355 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.14 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.636 6.270 -4.005) 7.467 1.249 ( 0.636 6.270 4.005) 7.467 1.437 ( 0.638 5.777 -5.129) 7.752 1.437 ( 0.638 5.777 5.129) 7.752 1.877 ( -2.330 -0.067 -3.509) 4.213 1.877 ( -2.330 -0.067 3.509) 4.213 2.273 ( -5.129 -1.027 -2.180) 5.667 2.273 ( -5.129 -1.027 2.180) 5.667 2.528 ( 4.725 8.347 -9.502) 13.502 2.528 ( 4.725 8.347 9.502) 13.502 2.929 ( 0.057 -1.571 -4.902) 5.148 2.929 ( 0.057 -1.571 4.902) 5.148 3.192 ( 1.785 -4.260 -3.580) 5.844 3.192 ( 1.785 -4.260 3.580) 5.844 3.457 ( -0.380 3.921 -8.195) 9.092 3.457 ( -0.380 3.921 8.195) 9.092 3.500 ( 0.119 -3.427 -0.653) 3.490 3.500 ( 0.119 -3.427 0.653) 3.490 3.711 ( -1.382 -0.192 -1.650) 2.161 3.711 ( -1.382 -0.192 1.650) 2.161 3.868 ( 0.347 -1.826 -2.348) 2.995 3.868 ( 0.347 -1.826 2.348) 2.995 4.047 ( -1.887 1.937 -3.032) 4.063 4.047 ( -1.887 1.937 3.032) 4.063 4.580 ( 0.379 -3.904 -1.911) 4.363 4.580 ( 0.379 -3.904 1.911) 4.363 4.893 ( 0.470 -2.161 -3.876) 4.462 4.893 ( 0.470 -2.161 3.876) 4.462 5.278 ( -0.909 5.307 -2.594) 5.976 5.278 ( -0.909 5.307 2.594) 5.976 5.619 ( -0.305 3.971 -2.739) 4.834 5.619 ( -0.305 3.971 2.739) 4.834 5.832 ( 0.333 -2.154 -0.039) 2.180 5.832 ( 0.333 -2.154 0.039) 2.180 6.015 ( -0.670 -10.041 -1.058) 10.119 6.015 ( -0.670 -10.041 1.058) 10.119 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.29 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 4.316 3.240 -4.530) 7.045 1.291 ( 4.316 3.240 4.530) 7.045 1.468 ( 2.248 0.202 -4.613) 5.136 1.468 ( 2.248 0.202 4.613) 5.136 1.827 ( -2.613 0.538 -2.322) 3.537 1.827 ( -2.613 0.538 2.322) 3.537 2.102 ( -11.782 0.192 -4.382) 12.572 2.102 ( -11.782 0.192 4.382) 12.572 2.657 ( 7.549 7.513 -5.114) 11.815 2.657 ( 7.549 7.513 5.114) 11.815 2.934 ( 0.203 0.471 -4.786) 4.814 2.934 ( 0.203 0.471 4.786) 4.814 3.234 ( 2.538 -2.088 -3.839) 5.053 3.234 ( 2.538 -2.088 3.839) 5.053 3.413 ( -2.608 -1.413 -3.134) 4.314 3.413 ( -2.608 -1.413 3.134) 4.314 3.517 ( -0.448 3.217 -2.125) 3.881 3.517 ( -0.448 3.217 2.125) 3.881 3.719 ( 2.389 -2.383 -0.709) 3.447 3.719 ( 2.389 -2.383 0.709) 3.447 3.845 ( -1.660 -2.193 -1.954) 3.374 3.845 ( -1.660 -2.193 1.954) 3.374 4.007 ( -2.676 0.413 -2.428) 3.637 4.007 ( -2.676 0.413 2.428) 3.637 4.584 ( 0.119 -2.892 -1.995) 3.515 4.584 ( 0.119 -2.892 1.995) 3.515 4.903 ( 0.402 -1.853 -3.387) 3.882 4.903 ( 0.402 -1.853 3.387) 3.882 5.266 ( -0.101 4.166 -1.159) 4.325 5.266 ( -0.101 4.166 1.159) 4.325 5.609 ( -0.814 3.193 -1.814) 3.761 5.609 ( -0.814 3.193 1.814) 3.761 5.843 ( 0.725 -3.992 -0.583) 4.099 5.843 ( 0.725 -3.992 0.583) 4.099 5.996 ( -1.266 -7.246 -0.323) 7.363 5.996 ( -1.266 -7.246 0.323) 7.363 ======================= Grid point 279 (88/96) ======================= q-point: ( 0.43 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 6.346 -2.884 -2.351) 7.356 1.406 ( 6.346 -2.884 2.351) 7.356 1.500 ( 0.516 -5.256 -3.999) 6.624 1.500 ( 0.516 -5.256 3.999) 6.624 1.795 ( -0.088 3.429 -1.255) 3.652 1.795 ( -0.088 3.429 1.255) 3.652 1.881 ( -9.696 3.523 -4.520) 11.263 1.881 ( -9.696 3.523 4.520) 11.263 2.774 ( 3.886 5.428 -1.916) 6.945 2.774 ( 3.886 5.428 1.916) 6.945 2.930 ( -0.494 3.163 -2.638) 4.149 2.930 ( -0.494 3.163 2.638) 4.149 3.287 ( 2.694 0.756 -1.473) 3.162 3.287 ( 2.694 0.756 1.473) 3.162 3.375 ( -1.418 -2.466 -2.138) 3.558 3.375 ( -1.418 -2.466 2.138) 3.558 3.472 ( -2.846 1.767 -1.770) 3.789 3.472 ( -2.846 1.767 1.770) 3.789 3.782 ( 2.666 -2.144 -0.972) 3.557 3.782 ( 2.666 -2.144 0.972) 3.557 3.846 ( 2.540 -2.730 -1.827) 4.152 3.846 ( 2.540 -2.730 1.827) 4.152 3.933 ( -4.967 -0.501 -2.357) 5.521 3.933 ( -4.967 -0.501 2.357) 5.521 4.588 ( 0.199 -1.601 -0.888) 1.842 4.588 ( 0.199 -1.601 0.888) 1.842 4.904 ( -0.186 -1.316 -1.371) 1.909 4.904 ( -0.186 -1.316 1.371) 1.909 5.273 ( 0.501 2.400 -0.254) 2.465 5.273 ( 0.501 2.400 0.254) 2.465 5.593 ( -0.586 2.829 -0.663) 2.964 5.593 ( -0.586 2.829 0.663) 2.964 5.856 ( 0.508 -5.990 -0.454) 6.029 5.856 ( 0.508 -5.990 0.454) 6.029 5.974 ( -0.788 -4.471 -0.211) 4.545 5.974 ( -0.788 -4.471 0.211) 4.545 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 1.178 -1.127) 1.630 1.320 ( 0.000 1.178 1.127) 1.630 1.606 ( 0.000 6.878 -0.295) 6.884 1.606 ( 0.000 6.878 0.295) 6.884 1.925 ( 0.000 1.677 -1.032) 1.969 1.925 ( 0.000 1.677 1.032) 1.969 2.242 ( 0.000 -4.241 -3.246) 5.341 2.242 ( 0.000 -4.241 3.246) 5.341 2.643 ( 0.000 6.214 -10.309) 12.037 2.643 ( 0.000 6.214 10.309) 12.037 2.874 ( 0.000 -2.820 -0.672) 2.899 2.874 ( 0.000 -2.820 0.672) 2.899 3.075 ( 0.000 -3.903 -3.155) 5.018 3.075 ( 0.000 -3.903 3.155) 5.018 3.379 ( 0.000 -3.429 -4.046) 5.304 3.379 ( 0.000 -3.429 4.046) 5.304 3.555 ( 0.000 -0.176 -3.710) 3.714 3.555 ( 0.000 -0.176 3.710) 3.714 3.776 ( 0.000 4.014 -0.105) 4.016 3.776 ( 0.000 4.014 0.105) 4.016 3.887 ( 0.000 5.635 -2.926) 6.350 3.887 ( 0.000 5.635 2.926) 6.350 4.104 ( 0.000 -0.347 -4.616) 4.629 4.104 ( 0.000 -0.347 4.616) 4.629 4.501 ( 0.000 -2.921 -2.363) 3.758 4.501 ( 0.000 -2.921 2.363) 3.758 4.843 ( 0.000 -1.622 -0.933) 1.871 4.843 ( 0.000 -1.622 0.933) 1.871 5.384 ( 0.000 3.573 -2.471) 4.344 5.384 ( 0.000 3.573 2.471) 4.344 5.677 ( 0.000 0.734 -3.097) 3.183 5.677 ( 0.000 0.734 3.097) 3.183 5.792 ( 0.000 -4.866 -0.301) 4.875 5.792 ( 0.000 -4.866 0.301) 4.875 5.827 ( 0.000 -4.039 -1.035) 4.169 5.827 ( 0.000 -4.039 1.035) 4.169 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.14 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.245 0.950 -2.125) 2.341 1.323 ( 0.245 0.950 2.125) 2.341 1.548 ( -5.238 4.425 -1.428) 7.004 1.548 ( -5.238 4.425 1.428) 7.004 1.902 ( -1.873 2.318 -0.118) 2.983 1.902 ( -1.873 2.318 0.118) 2.983 2.209 ( -4.278 -4.067 -4.387) 7.354 2.209 ( -4.278 -4.067 4.387) 7.354 2.691 ( 4.866 6.537 -6.936) 10.701 2.691 ( 4.866 6.537 6.936) 10.701 2.887 ( 1.509 -2.013 -1.307) 2.835 2.887 ( 1.509 -2.013 1.307) 2.835 3.106 ( 2.976 -3.572 -4.334) 6.356 3.106 ( 2.976 -3.572 4.334) 6.356 3.418 ( 3.231 -3.235 -1.714) 4.882 3.418 ( 3.231 -3.235 1.714) 4.882 3.502 ( -3.941 -0.589 -3.882) 5.563 3.502 ( -3.941 -0.589 3.882) 5.563 3.767 ( -0.785 5.123 -1.093) 5.297 3.767 ( -0.785 5.123 1.093) 5.297 3.892 ( -1.158 3.558 -3.837) 5.359 3.892 ( -1.158 3.558 3.837) 5.359 4.069 ( -2.816 -0.405 -3.536) 4.538 4.069 ( -2.816 -0.405 3.536) 4.538 4.508 ( 0.919 -2.791 -2.030) 3.572 4.508 ( 0.919 -2.791 2.030) 3.572 4.847 ( 0.319 -1.748 -1.432) 2.282 4.847 ( 0.319 -1.748 1.432) 2.282 5.375 ( -0.833 3.874 -2.084) 4.477 5.375 ( -0.833 3.874 2.084) 4.477 5.668 ( -1.180 0.524 -2.617) 2.918 5.668 ( -1.180 0.524 2.617) 2.918 5.761 ( -1.351 -5.129 -1.347) 5.472 5.761 ( -1.351 -5.129 1.347) 5.472 5.861 ( 1.922 -3.570 -0.317) 4.067 5.861 ( 1.922 -3.570 0.317) 4.067 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.29 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.283 -0.218 -3.173) 3.193 1.327 ( 0.283 -0.218 3.173) 3.193 1.448 ( -4.630 -0.994 -0.935) 4.827 1.448 ( -4.630 -0.994 0.935) 4.827 1.873 ( -0.833 3.378 -0.947) 3.606 1.873 ( -0.833 3.378 0.947) 3.606 2.083 ( -8.037 -1.470 -4.888) 9.521 2.083 ( -8.037 -1.470 4.888) 9.521 2.796 ( 5.252 5.107 -1.849) 7.556 2.796 ( 5.252 5.107 1.849) 7.556 2.925 ( 2.169 -1.011 -1.175) 2.666 2.925 ( 2.169 -1.011 1.175) 2.666 3.182 ( 4.975 -2.009 -5.023) 7.350 3.182 ( 4.975 -2.009 5.023) 7.350 3.388 ( -4.102 -0.983 -2.199) 4.757 3.388 ( -4.102 -0.983 2.199) 4.757 3.535 ( 4.703 -1.370 -2.790) 5.637 3.535 ( 4.703 -1.370 2.790) 5.637 3.747 ( -1.833 3.881 -2.371) 4.903 3.747 ( -1.833 3.881 2.371) 4.903 3.820 ( -4.341 0.021 -2.797) 5.164 3.820 ( -4.341 0.021 2.797) 5.164 4.017 ( -3.266 0.095 -3.127) 4.523 4.017 ( -3.266 0.095 3.127) 4.523 4.541 ( 2.454 -1.353 -1.861) 3.364 4.541 ( 2.454 -1.353 1.861) 3.364 4.848 ( -0.421 -2.755 -1.318) 3.083 4.848 ( -0.421 -2.755 1.318) 3.083 5.357 ( -0.876 4.279 -1.180) 4.524 5.357 ( -0.876 4.279 1.180) 4.524 5.635 ( -1.898 -1.116 -1.432) 2.626 5.635 ( -1.898 -1.116 1.432) 2.626 5.754 ( 0.318 -3.449 -1.558) 3.798 5.754 ( 0.318 -3.449 1.558) 3.798 5.885 ( 0.673 -3.407 -0.488) 3.507 5.885 ( 0.673 -3.407 0.488) 3.507 ======================= Grid point 293 (92/96) ======================= q-point: ( 0.43 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 0.463 -3.432 -1.385) 3.730 1.335 ( 0.463 -3.432 1.385) 3.730 1.386 ( -1.745 -4.849 -0.509) 5.178 1.386 ( -1.745 -4.849 0.509) 5.178 1.875 ( 0.952 3.797 -0.104) 3.916 1.875 ( 0.952 3.797 0.104) 3.916 1.948 ( -5.167 2.783 -2.945) 6.567 1.948 ( -5.167 2.783 2.945) 6.567 2.866 ( 1.897 3.074 -0.247) 3.621 2.866 ( 1.897 3.074 0.247) 3.621 2.955 ( 0.799 -0.730 -0.203) 1.101 2.955 ( 0.799 -0.730 0.203) 1.101 3.284 ( 4.587 -1.424 -5.327) 7.172 3.284 ( 4.587 -1.424 5.327) 7.172 3.333 ( -1.257 -0.329 -5.113) 5.276 3.333 ( -1.257 -0.329 5.113) 5.276 3.543 ( -3.781 4.257 -0.998) 5.781 3.543 ( -3.781 4.257 0.998) 5.781 3.725 ( 0.848 -2.464 -1.159) 2.852 3.725 ( 0.848 -2.464 1.159) 2.852 3.815 ( 3.109 -0.397 -0.949) 3.275 3.815 ( 3.109 -0.397 0.949) 3.275 3.933 ( -5.145 -0.396 -2.067) 5.559 3.933 ( -5.145 -0.396 2.067) 5.559 4.586 ( 1.688 1.097 -0.950) 2.226 4.586 ( 1.688 1.097 0.950) 2.226 4.834 ( -0.716 -4.527 -0.445) 4.604 4.834 ( -0.716 -4.527 0.445) 4.604 5.346 ( -0.269 4.229 -0.328) 4.250 5.346 ( -0.269 4.229 0.328) 4.250 5.608 ( -0.831 -1.897 -0.483) 2.126 5.608 ( -0.831 -1.897 0.483) 2.126 5.762 ( 0.317 -2.067 -0.701) 2.205 5.762 ( 0.317 -2.067 0.701) 2.205 5.890 ( 0.034 -3.587 -0.304) 3.600 5.890 ( 0.034 -3.587 0.304) 3.600 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.000 -0.035 -0.481) 0.482 1.326 ( 0.000 -0.035 0.481) 0.482 1.702 ( 0.000 2.212 -0.969) 2.415 1.702 ( 0.000 2.212 0.969) 2.415 1.948 ( 0.000 0.230 -0.568) 0.612 1.948 ( 0.000 0.230 0.568) 0.612 2.177 ( 0.000 -1.420 -2.815) 3.152 2.177 ( 0.000 -1.420 2.815) 3.152 2.735 ( 0.000 2.371 -3.844) 4.517 2.735 ( 0.000 2.371 3.845) 4.517 2.831 ( 0.000 -1.056 -0.263) 1.088 2.831 ( 0.000 -1.056 0.263) 1.088 3.016 ( 0.000 -1.584 -1.402) 2.116 3.016 ( 0.000 -1.584 1.402) 2.116 3.334 ( 0.000 -0.968 -1.658) 1.920 3.334 ( 0.000 -0.968 1.658) 1.920 3.526 ( 0.000 -1.260 -0.505) 1.358 3.526 ( 0.000 -1.260 0.505) 1.358 3.901 ( 0.000 6.723 -2.294) 7.104 3.901 ( 0.000 6.723 2.294) 7.104 3.990 ( 0.000 2.722 -0.644) 2.797 3.990 ( 0.000 2.722 0.644) 2.797 4.047 ( 0.000 -4.618 -3.228) 5.634 4.047 ( 0.000 -4.618 3.228) 5.634 4.461 ( 0.000 -0.867 -1.283) 1.548 4.461 ( 0.000 -0.867 1.283) 1.548 4.826 ( 0.000 -0.223 -0.186) 0.290 4.826 ( 0.000 -0.223 0.186) 0.290 5.436 ( 0.000 1.367 -0.942) 1.660 5.436 ( 0.000 1.367 0.942) 1.660 5.668 ( 0.000 -1.252 -2.011) 2.369 5.668 ( 0.000 -1.252 2.011) 2.369 5.677 ( 0.000 -2.838 -0.613) 2.903 5.677 ( 0.000 -2.838 0.613) 2.903 5.817 ( 0.000 0.269 -0.164) 0.315 5.817 ( 0.000 0.269 0.164) 0.315 ======================= Grid point 303 (94/96) ======================= q-point: ( 0.14 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.588 -0.345 -0.917) 1.143 1.322 ( -0.588 -0.345 0.917) 1.143 1.609 ( -8.295 1.362 -0.580) 8.426 1.609 ( -8.295 1.362 0.580) 8.426 1.946 ( -0.420 1.247 -0.700) 1.491 1.946 ( -0.420 1.247 0.700) 1.491 2.141 ( -3.698 -1.801 -2.918) 5.043 2.141 ( -3.698 -1.801 2.918) 5.043 2.789 ( 4.617 2.879 -1.749) 5.716 2.789 ( 4.617 2.879 1.749) 5.716 2.852 ( 2.088 -1.383 -0.997) 2.696 2.852 ( 2.088 -1.383 0.997) 2.696 3.055 ( 4.189 -1.186 -2.004) 4.793 3.055 ( 4.189 -1.186 2.004) 4.793 3.379 ( 4.479 -0.616 -0.964) 4.623 3.379 ( 4.479 -0.616 0.964) 4.623 3.472 ( -4.609 -1.328 -0.738) 4.853 3.472 ( -4.609 -1.328 0.738) 4.853 3.883 ( -2.990 5.437 -2.217) 6.589 3.883 ( -2.990 5.437 2.217) 6.589 3.959 ( -4.406 0.862 -3.686) 5.809 3.959 ( -4.406 0.862 3.686) 5.809 4.029 ( -0.105 -2.401 -1.523) 2.845 4.029 ( -0.105 -2.401 1.523) 2.845 4.470 ( 1.339 -0.788 -0.828) 1.761 4.470 ( 1.339 -0.788 0.828) 1.761 4.826 ( -0.190 -0.376 -0.515) 0.665 4.826 ( -0.190 -0.376 0.515) 0.665 5.436 ( -0.049 1.734 -0.883) 1.947 5.436 ( -0.049 1.734 0.883) 1.947 5.635 ( -3.115 -2.604 -0.529) 4.094 5.635 ( -3.115 -2.604 0.529) 4.094 5.687 ( 1.342 -1.105 -0.944) 1.978 5.687 ( 1.342 -1.105 0.944) 1.978 5.833 ( 1.041 -0.248 -0.098) 1.075 5.833 ( 1.041 -0.248 0.098) 1.075 ======================= Grid point 305 (95/96) ======================= q-point: ( 0.29 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -1.517 -1.201 -1.630) 2.530 1.301 ( -1.517 -1.201 1.630) 2.530 1.441 ( -8.376 0.040 -0.678) 8.404 1.441 ( -8.376 0.040 0.678) 8.404 1.936 ( -0.312 1.966 -1.319) 2.388 1.936 ( -0.312 1.966 1.319) 2.388 2.055 ( -4.678 -0.943 -2.786) 5.526 2.055 ( -4.678 -0.943 2.786) 5.526 2.866 ( 3.110 1.994 -1.071) 3.847 2.866 ( 3.110 1.994 1.071) 3.847 2.899 ( 2.377 -1.379 -2.113) 3.467 2.899 ( 2.377 -1.379 2.113) 3.467 3.166 ( 6.696 0.128 -2.149) 7.034 3.166 ( 6.696 0.128 2.149) 7.034 3.373 ( -4.164 -0.447 -1.463) 4.436 3.373 ( -4.164 -0.447 1.463) 4.436 3.506 ( 7.265 -0.944 -1.516) 7.481 3.506 ( 7.265 -0.944 1.516) 7.481 3.794 ( -5.218 0.914 -1.540) 5.516 3.794 ( -5.218 0.914 1.540) 5.516 3.848 ( -6.048 1.312 -1.470) 6.360 3.848 ( -6.048 1.312 1.470) 6.360 4.013 ( -2.793 -0.210 -1.533) 3.193 4.013 ( -2.793 -0.210 1.533) 3.193 4.524 ( 4.318 -0.345 -0.831) 4.410 4.524 ( 4.318 -0.345 0.831) 4.410 4.807 ( -2.096 -1.014 -0.558) 2.394 4.807 ( -2.096 -1.014 0.558) 2.394 5.435 ( 0.026 2.808 -0.684) 2.890 5.435 ( 0.026 2.808 0.684) 2.890 5.575 ( -2.889 -3.097 -0.080) 4.236 5.575 ( -2.889 -3.097 0.080) 4.236 5.721 ( 2.163 -0.397 -0.919) 2.383 5.721 ( 2.163 -0.397 0.919) 2.383 5.841 ( -0.247 -0.975 -0.405) 1.085 5.841 ( -0.247 -0.975 0.405) 1.085 ======================= Grid point 307 (96/96) ======================= q-point: ( 0.43 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.366 -1.648 -1.660) 2.368 1.278 ( -0.366 -1.648 1.660) 2.368 1.318 ( -4.191 -1.594 -1.133) 4.625 1.318 ( -4.191 -1.594 1.133) 4.625 1.941 ( 0.729 2.198 -0.671) 2.411 1.941 ( 0.729 2.198 0.671) 2.411 1.984 ( -2.542 0.481 -1.410) 2.946 1.984 ( -2.542 0.481 1.410) 2.946 2.907 ( 1.232 1.180 -0.527) 1.786 2.907 ( 1.232 1.180 0.527) 1.786 2.929 ( 0.731 -1.100 -1.058) 1.692 2.929 ( 0.731 -1.100 1.058) 1.692 3.266 ( 2.872 0.073 -1.667) 3.322 3.266 ( 2.872 0.073 1.667) 3.322 3.318 ( -1.337 -1.395 -2.475) 3.140 3.318 ( -1.337 -1.395 2.475) 3.140 3.619 ( 3.301 2.109 -1.556) 4.215 3.619 ( 3.301 2.109 1.556) 4.215 3.717 ( -3.549 1.836 -2.737) 4.844 3.717 ( -3.549 1.836 2.737) 4.844 3.796 ( 3.299 -1.821 -1.255) 3.972 3.796 ( 3.299 -1.821 1.255) 3.972 3.918 ( -6.735 -0.606 -1.054) 6.844 3.918 ( -6.735 -0.606 1.054) 6.844 4.618 ( 4.702 1.457 -0.833) 4.992 4.618 ( 4.702 1.457 0.833) 4.992 4.748 ( -3.565 -2.889 -0.540) 4.620 4.748 ( -3.565 -2.889 0.540) 4.620 5.437 ( 0.089 4.181 -0.284) 4.191 5.437 ( 0.089 4.181 0.284) 4.191 5.535 ( -1.150 -4.079 -0.089) 4.239 5.535 ( -1.150 -4.079 0.089) 4.239 5.761 ( 1.680 0.999 -0.598) 2.044 5.761 ( 1.680 0.999 0.598) 2.044 5.826 ( -1.020 -2.290 -0.433) 2.544 5.826 ( -1.020 -2.290 0.433) 2.544 =================== 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 3/16632 10.0 368.027 238.718 270.049 0.000 0.000 -0.000 3/16632 20.0 79.991 43.220 62.462 0.000 0.000 -0.000 3/16632 30.0 33.047 18.330 26.140 0.000 0.000 -0.000 3/16632 40.0 18.972 10.930 15.035 0.000 0.000 -0.000 3/16632 50.0 13.008 7.764 10.315 0.000 0.000 -0.000 3/16632 60.0 9.870 6.078 7.839 0.000 0.000 -0.000 3/16632 70.0 7.970 5.042 6.346 0.000 0.000 -0.000 3/16632 80.0 6.704 4.337 5.353 0.000 0.000 -0.000 3/16632 90.0 5.799 3.823 4.644 0.000 0.000 -0.000 3/16632 100.0 5.120 3.428 4.112 0.000 0.000 -0.000 3/16632 110.0 4.589 3.114 3.695 0.000 0.000 -0.000 3/16632 120.0 4.163 2.856 3.360 0.000 0.000 -0.000 3/16632 130.0 3.813 2.640 3.083 0.000 0.000 -0.000 3/16632 140.0 3.519 2.456 2.851 0.000 0.000 -0.000 3/16632 150.0 3.268 2.297 2.652 0.000 0.000 -0.000 3/16632 160.0 3.053 2.158 2.481 0.000 0.000 -0.000 3/16632 170.0 2.864 2.035 2.330 0.000 0.000 -0.000 3/16632 180.0 2.698 1.926 2.198 0.000 0.000 -0.000 3/16632 190.0 2.551 1.828 2.080 0.000 0.000 -0.000 3/16632 200.0 2.419 1.740 1.975 0.000 0.000 -0.000 3/16632 210.0 2.301 1.660 1.879 0.000 0.000 -0.000 3/16632 220.0 2.194 1.587 1.793 0.000 0.000 -0.000 3/16632 230.0 2.096 1.520 1.715 0.000 0.000 -0.000 3/16632 240.0 2.007 1.459 1.643 0.000 0.000 -0.000 3/16632 250.0 1.926 1.402 1.577 0.000 0.000 -0.000 3/16632 260.0 1.850 1.350 1.516 0.000 0.000 -0.000 3/16632 270.0 1.781 1.302 1.460 0.000 0.000 -0.000 3/16632 280.0 1.717 1.257 1.408 0.000 0.000 -0.000 3/16632 290.0 1.657 1.214 1.359 0.000 0.000 -0.000 3/16632 300.0 1.601 1.175 1.314 0.000 0.000 -0.000 3/16632 310.0 1.549 1.138 1.272 0.000 0.000 -0.000 3/16632 320.0 1.500 1.104 1.232 0.000 0.000 -0.000 3/16632 330.0 1.454 1.071 1.195 0.000 0.000 -0.000 3/16632 340.0 1.411 1.040 1.160 0.000 0.000 -0.000 3/16632 350.0 1.371 1.011 1.127 0.000 0.000 -0.000 3/16632 360.0 1.332 0.984 1.095 0.000 0.000 -0.000 3/16632 370.0 1.296 0.958 1.066 0.000 0.000 -0.000 3/16632 380.0 1.262 0.933 1.038 0.000 0.000 -0.000 3/16632 390.0 1.230 0.910 1.011 0.000 0.000 -0.000 3/16632 400.0 1.199 0.888 0.986 0.000 0.000 -0.000 3/16632 410.0 1.169 0.867 0.962 0.000 0.000 -0.000 3/16632 420.0 1.141 0.847 0.940 0.000 0.000 -0.000 3/16632 430.0 1.115 0.827 0.918 0.000 0.000 -0.000 3/16632 440.0 1.089 0.809 0.897 0.000 0.000 -0.000 3/16632 450.0 1.065 0.791 0.877 0.000 0.000 -0.000 3/16632 460.0 1.042 0.774 0.858 0.000 0.000 -0.000 3/16632 470.0 1.020 0.758 0.840 0.000 0.000 -0.000 3/16632 480.0 0.999 0.743 0.823 0.000 0.000 -0.000 3/16632 490.0 0.978 0.728 0.806 0.000 0.000 -0.000 3/16632 500.0 0.959 0.714 0.790 0.000 0.000 -0.000 3/16632 510.0 0.940 0.700 0.774 0.000 0.000 -0.000 3/16632 520.0 0.922 0.687 0.760 0.000 0.000 -0.000 3/16632 530.0 0.904 0.674 0.745 0.000 0.000 -0.000 3/16632 540.0 0.888 0.662 0.732 0.000 0.000 -0.000 3/16632 550.0 0.871 0.650 0.718 0.000 0.000 -0.000 3/16632 560.0 0.856 0.638 0.706 0.000 0.000 -0.000 3/16632 570.0 0.841 0.627 0.693 0.000 0.000 -0.000 3/16632 580.0 0.826 0.617 0.681 0.000 0.000 -0.000 3/16632 590.0 0.812 0.606 0.670 0.000 0.000 -0.000 3/16632 600.0 0.799 0.597 0.659 0.000 0.000 -0.000 3/16632 610.0 0.786 0.587 0.648 0.000 0.000 -0.000 3/16632 620.0 0.773 0.578 0.638 0.000 0.000 -0.000 3/16632 630.0 0.761 0.569 0.628 0.000 0.000 -0.000 3/16632 640.0 0.749 0.560 0.618 0.000 0.000 -0.000 3/16632 650.0 0.737 0.551 0.608 0.000 0.000 -0.000 3/16632 660.0 0.726 0.543 0.599 0.000 0.000 -0.000 3/16632 670.0 0.715 0.535 0.590 0.000 0.000 -0.000 3/16632 680.0 0.705 0.527 0.582 0.000 0.000 -0.000 3/16632 690.0 0.695 0.520 0.573 0.000 0.000 -0.000 3/16632 700.0 0.685 0.512 0.565 0.000 0.000 -0.000 3/16632 710.0 0.675 0.505 0.557 0.000 0.000 -0.000 3/16632 720.0 0.666 0.498 0.549 0.000 0.000 -0.000 3/16632 730.0 0.657 0.492 0.542 0.000 0.000 -0.000 3/16632 740.0 0.648 0.485 0.535 0.000 0.000 -0.000 3/16632 750.0 0.639 0.479 0.528 0.000 0.000 -0.000 3/16632 760.0 0.631 0.473 0.521 0.000 0.000 -0.000 3/16632 770.0 0.623 0.466 0.514 0.000 0.000 -0.000 3/16632 780.0 0.615 0.461 0.507 0.000 0.000 -0.000 3/16632 790.0 0.607 0.455 0.501 0.000 0.000 -0.000 3/16632 800.0 0.599 0.449 0.495 0.000 0.000 -0.000 3/16632 810.0 0.592 0.444 0.489 0.000 0.000 -0.000 3/16632 820.0 0.585 0.438 0.483 0.000 0.000 -0.000 3/16632 830.0 0.578 0.433 0.477 0.000 0.000 -0.000 3/16632 840.0 0.571 0.428 0.471 0.000 0.000 -0.000 3/16632 850.0 0.564 0.423 0.466 0.000 0.000 -0.000 3/16632 860.0 0.558 0.418 0.460 0.000 0.000 -0.000 3/16632 870.0 0.551 0.413 0.455 0.000 0.000 -0.000 3/16632 880.0 0.545 0.409 0.450 0.000 0.000 -0.000 3/16632 890.0 0.539 0.404 0.445 0.000 0.000 -0.000 3/16632 900.0 0.533 0.400 0.440 0.000 0.000 -0.000 3/16632 910.0 0.527 0.395 0.435 0.000 0.000 -0.000 3/16632 920.0 0.521 0.391 0.430 0.000 0.000 -0.000 3/16632 930.0 0.516 0.387 0.426 0.000 0.000 -0.000 3/16632 940.0 0.510 0.383 0.421 0.000 0.000 -0.000 3/16632 950.0 0.505 0.379 0.417 0.000 0.000 -0.000 3/16632 960.0 0.500 0.375 0.413 0.000 0.000 -0.000 3/16632 970.0 0.494 0.371 0.408 0.000 0.000 -0.000 3/16632 980.0 0.489 0.367 0.404 0.000 0.000 -0.000 3/16632 990.0 0.484 0.364 0.400 0.000 0.000 -0.000 3/16632 1000.0 0.480 0.360 0.396 0.000 0.000 -0.000 3/16632 Thermal conductivity related properties were written into "kappa-m7116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:39:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|