----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:33:34]------------------------- 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 6.632897570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.106062509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.721386400000000 Atomic positions (fractional): *1 H 0.52801374215887 0.25000000000000 0.68698819712845 1.008 2 H 0.47198625784113 0.75000000000000 0.31301180287155 1.008 3 H 0.02801374215887 0.25000000000000 0.81301180287155 1.008 4 H 0.97198625784113 0.75000000000000 0.18698819712845 1.008 *5 H 0.35177156950241 0.75000000000000 0.92843317391047 1.008 6 H 0.64822843049759 0.25000000000000 0.07156682608953 1.008 7 H 0.85177156950241 0.75000000000000 0.57156682608953 1.008 8 H 0.14822843049759 0.25000000000000 0.42843317391047 1.008 *9 Ba 0.75964807244751 0.25000000000000 0.38811147781012 137.327 10 Ba 0.24035192755249 0.75000000000000 0.61188852218988 137.327 11 Ba 0.25964807244751 0.25000000000000 0.11188852218988 137.327 12 Ba 0.74035192755249 0.75000000000000 0.88811147781012 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.632897570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.106062509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.721386400000000 Atomic positions (fractional): *1 H 0.52801374215887 0.25000000000000 0.68698819712845 1.008 > 1 2 H 0.47198625784113 0.75000000000000 0.31301180287155 1.008 > 2 3 H 0.02801374215887 0.25000000000000 0.81301180287155 1.008 > 3 4 H 0.97198625784113 0.75000000000000 0.18698819712845 1.008 > 4 *5 H 0.35177156950241 0.75000000000000 0.92843317391047 1.008 > 5 6 H 0.64822843049759 0.25000000000000 0.07156682608953 1.008 > 6 7 H 0.85177156950241 0.75000000000000 0.57156682608953 1.008 > 7 8 H 0.14822843049759 0.25000000000000 0.42843317391047 1.008 > 8 *9 Ba 0.75964807244751 0.25000000000000 0.38811147781012 137.327 > 9 10 Ba 0.24035192755249 0.75000000000000 0.61188852218988 137.327 > 10 11 Ba 0.25964807244751 0.25000000000000 0.11188852218988 137.327 > 11 12 Ba 0.74035192755249 0.75000000000000 0.88811147781012 137.327 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.265795140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318187529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.442772800000000 Atomic positions (fractional): *1 H 0.26400687107944 0.08333333333333 0.34349409856422 1.008 > 1 2 H 0.76400687107944 0.08333333333333 0.34349409856422 1.008 > 1 3 H 0.26400687107944 0.41666666666667 0.34349409856422 1.008 > 1 4 H 0.76400687107944 0.41666666666667 0.34349409856422 1.008 > 1 5 H 0.26400687107944 0.75000000000000 0.34349409856422 1.008 > 1 6 H 0.76400687107944 0.75000000000000 0.34349409856422 1.008 > 1 7 H 0.26400687107944 0.08333333333333 0.84349409856422 1.008 > 1 8 H 0.76400687107944 0.08333333333333 0.84349409856422 1.008 > 1 9 H 0.26400687107944 0.41666666666667 0.84349409856422 1.008 > 1 10 H 0.76400687107944 0.41666666666667 0.84349409856422 1.008 > 1 11 H 0.26400687107944 0.75000000000000 0.84349409856422 1.008 > 1 12 H 0.76400687107944 0.75000000000000 0.84349409856422 1.008 > 1 13 H 0.23599312892056 0.25000000000000 0.15650590143578 1.008 > 2 14 H 0.73599312892056 0.25000000000000 0.15650590143578 1.008 > 2 15 H 0.23599312892056 0.58333333333333 0.15650590143578 1.008 > 2 16 H 0.73599312892056 0.58333333333333 0.15650590143578 1.008 > 2 17 H 0.23599312892056 0.91666666666667 0.15650590143578 1.008 > 2 18 H 0.73599312892056 0.91666666666667 0.15650590143578 1.008 > 2 19 H 0.23599312892056 0.25000000000000 0.65650590143578 1.008 > 2 20 H 0.73599312892056 0.25000000000000 0.65650590143578 1.008 > 2 21 H 0.23599312892056 0.58333333333333 0.65650590143578 1.008 > 2 22 H 0.73599312892056 0.58333333333333 0.65650590143578 1.008 > 2 23 H 0.23599312892056 0.91666666666667 0.65650590143578 1.008 > 2 24 H 0.73599312892056 0.91666666666667 0.65650590143578 1.008 > 2 25 H 0.01400687107944 0.08333333333333 0.40650590143578 1.008 > 3 26 H 0.51400687107944 0.08333333333333 0.40650590143578 1.008 > 3 27 H 0.01400687107944 0.41666666666667 0.40650590143578 1.008 > 3 28 H 0.51400687107944 0.41666666666667 0.40650590143578 1.008 > 3 29 H 0.01400687107944 0.75000000000000 0.40650590143578 1.008 > 3 30 H 0.51400687107944 0.75000000000000 0.40650590143578 1.008 > 3 31 H 0.01400687107944 0.08333333333333 0.90650590143578 1.008 > 3 32 H 0.51400687107944 0.08333333333333 0.90650590143578 1.008 > 3 33 H 0.01400687107944 0.41666666666667 0.90650590143578 1.008 > 3 34 H 0.51400687107944 0.41666666666667 0.90650590143578 1.008 > 3 35 H 0.01400687107944 0.75000000000000 0.90650590143578 1.008 > 3 36 H 0.51400687107944 0.75000000000000 0.90650590143578 1.008 > 3 37 H 0.48599312892056 0.25000000000000 0.09349409856422 1.008 > 4 38 H 0.98599312892056 0.25000000000000 0.09349409856422 1.008 > 4 39 H 0.48599312892056 0.58333333333333 0.09349409856422 1.008 > 4 40 H 0.98599312892056 0.58333333333333 0.09349409856422 1.008 > 4 41 H 0.48599312892056 0.91666666666667 0.09349409856422 1.008 > 4 42 H 0.98599312892056 0.91666666666667 0.09349409856422 1.008 > 4 43 H 0.48599312892056 0.25000000000000 0.59349409856422 1.008 > 4 44 H 0.98599312892056 0.25000000000000 0.59349409856422 1.008 > 4 45 H 0.48599312892056 0.58333333333333 0.59349409856422 1.008 > 4 46 H 0.98599312892056 0.58333333333333 0.59349409856422 1.008 > 4 47 H 0.48599312892056 0.91666666666667 0.59349409856422 1.008 > 4 48 H 0.98599312892056 0.91666666666667 0.59349409856422 1.008 > 4 *49 H 0.17588578475121 0.25000000000000 0.46421658695524 1.008 > 5 50 H 0.67588578475121 0.25000000000000 0.46421658695524 1.008 > 5 51 H 0.17588578475121 0.58333333333333 0.46421658695524 1.008 > 5 52 H 0.67588578475121 0.58333333333333 0.46421658695524 1.008 > 5 53 H 0.17588578475121 0.91666666666667 0.46421658695524 1.008 > 5 54 H 0.67588578475121 0.91666666666667 0.46421658695524 1.008 > 5 55 H 0.17588578475121 0.25000000000000 0.96421658695524 1.008 > 5 56 H 0.67588578475121 0.25000000000000 0.96421658695524 1.008 > 5 57 H 0.17588578475121 0.58333333333333 0.96421658695524 1.008 > 5 58 H 0.67588578475121 0.58333333333333 0.96421658695524 1.008 > 5 59 H 0.17588578475121 0.91666666666667 0.96421658695524 1.008 > 5 60 H 0.67588578475121 0.91666666666667 0.96421658695524 1.008 > 5 61 H 0.32411421524879 0.08333333333333 0.03578341304476 1.008 > 6 62 H 0.82411421524879 0.08333333333333 0.03578341304476 1.008 > 6 63 H 0.32411421524879 0.41666666666667 0.03578341304476 1.008 > 6 64 H 0.82411421524879 0.41666666666667 0.03578341304476 1.008 > 6 65 H 0.32411421524879 0.75000000000000 0.03578341304476 1.008 > 6 66 H 0.82411421524879 0.75000000000000 0.03578341304476 1.008 > 6 67 H 0.32411421524879 0.08333333333333 0.53578341304476 1.008 > 6 68 H 0.82411421524879 0.08333333333333 0.53578341304476 1.008 > 6 69 H 0.32411421524879 0.41666666666667 0.53578341304476 1.008 > 6 70 H 0.82411421524879 0.41666666666667 0.53578341304476 1.008 > 6 71 H 0.32411421524879 0.75000000000000 0.53578341304476 1.008 > 6 72 H 0.82411421524879 0.75000000000000 0.53578341304476 1.008 > 6 73 H 0.42588578475121 0.25000000000000 0.28578341304476 1.008 > 7 74 H 0.92588578475121 0.25000000000000 0.28578341304476 1.008 > 7 75 H 0.42588578475121 0.58333333333333 0.28578341304476 1.008 > 7 76 H 0.92588578475121 0.58333333333333 0.28578341304476 1.008 > 7 77 H 0.42588578475121 0.91666666666667 0.28578341304476 1.008 > 7 78 H 0.92588578475121 0.91666666666667 0.28578341304476 1.008 > 7 79 H 0.42588578475121 0.25000000000000 0.78578341304476 1.008 > 7 80 H 0.92588578475121 0.25000000000000 0.78578341304476 1.008 > 7 81 H 0.42588578475121 0.58333333333333 0.78578341304476 1.008 > 7 82 H 0.92588578475121 0.58333333333333 0.78578341304476 1.008 > 7 83 H 0.42588578475121 0.91666666666667 0.78578341304476 1.008 > 7 84 H 0.92588578475121 0.91666666666667 0.78578341304476 1.008 > 7 85 H 0.07411421524879 0.08333333333333 0.21421658695524 1.008 > 8 86 H 0.57411421524879 0.08333333333333 0.21421658695524 1.008 > 8 87 H 0.07411421524879 0.41666666666667 0.21421658695524 1.008 > 8 88 H 0.57411421524879 0.41666666666667 0.21421658695524 1.008 > 8 89 H 0.07411421524879 0.75000000000000 0.21421658695524 1.008 > 8 90 H 0.57411421524879 0.75000000000000 0.21421658695524 1.008 > 8 91 H 0.07411421524879 0.08333333333333 0.71421658695524 1.008 > 8 92 H 0.57411421524879 0.08333333333333 0.71421658695524 1.008 > 8 93 H 0.07411421524879 0.41666666666667 0.71421658695524 1.008 > 8 94 H 0.57411421524879 0.41666666666667 0.71421658695524 1.008 > 8 95 H 0.07411421524879 0.75000000000000 0.71421658695524 1.008 > 8 96 H 0.57411421524879 0.75000000000000 0.71421658695524 1.008 > 8 *97 Ba 0.37982403622376 0.08333333333333 0.19405573890506 137.327 > 9 98 Ba 0.87982403622376 0.08333333333333 0.19405573890506 137.327 > 9 99 Ba 0.37982403622376 0.41666666666667 0.19405573890506 137.327 > 9 100 Ba 0.87982403622376 0.41666666666667 0.19405573890506 137.327 > 9 101 Ba 0.37982403622376 0.75000000000000 0.19405573890506 137.327 > 9 102 Ba 0.87982403622376 0.75000000000000 0.19405573890506 137.327 > 9 103 Ba 0.37982403622376 0.08333333333333 0.69405573890506 137.327 > 9 104 Ba 0.87982403622376 0.08333333333333 0.69405573890506 137.327 > 9 105 Ba 0.37982403622376 0.41666666666667 0.69405573890506 137.327 > 9 106 Ba 0.87982403622376 0.41666666666667 0.69405573890506 137.327 > 9 107 Ba 0.37982403622376 0.75000000000000 0.69405573890506 137.327 > 9 108 Ba 0.87982403622376 0.75000000000000 0.69405573890506 137.327 > 9 109 Ba 0.12017596377624 0.25000000000000 0.30594426109494 137.327 > 10 110 Ba 0.62017596377624 0.25000000000000 0.30594426109494 137.327 > 10 111 Ba 0.12017596377624 0.58333333333333 0.30594426109494 137.327 > 10 112 Ba 0.62017596377624 0.58333333333333 0.30594426109494 137.327 > 10 113 Ba 0.12017596377624 0.91666666666667 0.30594426109494 137.327 > 10 114 Ba 0.62017596377624 0.91666666666667 0.30594426109494 137.327 > 10 115 Ba 0.12017596377624 0.25000000000000 0.80594426109494 137.327 > 10 116 Ba 0.62017596377624 0.25000000000000 0.80594426109494 137.327 > 10 117 Ba 0.12017596377624 0.58333333333333 0.80594426109494 137.327 > 10 118 Ba 0.62017596377624 0.58333333333333 0.80594426109494 137.327 > 10 119 Ba 0.12017596377624 0.91666666666667 0.80594426109494 137.327 > 10 120 Ba 0.62017596377624 0.91666666666667 0.80594426109494 137.327 > 10 121 Ba 0.12982403622376 0.08333333333333 0.05594426109494 137.327 > 11 122 Ba 0.62982403622376 0.08333333333333 0.05594426109494 137.327 > 11 123 Ba 0.12982403622376 0.41666666666667 0.05594426109494 137.327 > 11 124 Ba 0.62982403622376 0.41666666666667 0.05594426109494 137.327 > 11 125 Ba 0.12982403622376 0.75000000000000 0.05594426109494 137.327 > 11 126 Ba 0.62982403622376 0.75000000000000 0.05594426109494 137.327 > 11 127 Ba 0.12982403622376 0.08333333333333 0.55594426109494 137.327 > 11 128 Ba 0.62982403622376 0.08333333333333 0.55594426109494 137.327 > 11 129 Ba 0.12982403622376 0.41666666666667 0.55594426109494 137.327 > 11 130 Ba 0.62982403622376 0.41666666666667 0.55594426109494 137.327 > 11 131 Ba 0.12982403622376 0.75000000000000 0.55594426109494 137.327 > 11 132 Ba 0.62982403622376 0.75000000000000 0.55594426109494 137.327 > 11 133 Ba 0.37017596377624 0.25000000000000 0.44405573890506 137.327 > 12 134 Ba 0.87017596377624 0.25000000000000 0.44405573890506 137.327 > 12 135 Ba 0.37017596377624 0.58333333333333 0.44405573890506 137.327 > 12 136 Ba 0.87017596377624 0.58333333333333 0.44405573890506 137.327 > 12 137 Ba 0.37017596377624 0.91666666666667 0.44405573890506 137.327 > 12 138 Ba 0.87017596377624 0.91666666666667 0.44405573890506 137.327 > 12 139 Ba 0.37017596377624 0.25000000000000 0.94405573890506 137.327 > 12 140 Ba 0.87017596377624 0.25000000000000 0.94405573890506 137.327 > 12 141 Ba 0.37017596377624 0.58333333333333 0.94405573890506 137.327 > 12 142 Ba 0.87017596377624 0.58333333333333 0.94405573890506 137.327 > 12 143 Ba 0.37017596377624 0.91666666666667 0.94405573890506 137.327 > 12 144 Ba 0.87017596377624 0.91666666666667 0.94405573890506 137.327 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6216471 0.0000000 0.0000000 0.0000000 4.5285350 0.0000000 0.0000000 0.0000000 4.7813037 -------------------------- Born effective charges -------------------------- 1 H -1.0260858 0.0000000 -0.0143606 0.0000000 -1.1090010 0.0000000 -0.0600825 0.0000000 -1.0624464 2 H -1.0260858 0.0000000 -0.0143606 0.0000000 -1.1090010 0.0000000 -0.0600825 0.0000000 -1.0624464 3 H -1.0260858 0.0000000 0.0143606 0.0000000 -1.1090010 0.0000000 0.0600825 0.0000000 -1.0624464 4 H -1.0260858 0.0000000 0.0143606 0.0000000 -1.1090010 0.0000000 0.0600825 0.0000000 -1.0624464 5 H -1.0112655 0.0000000 0.0316239 0.0000000 -0.9291002 0.0000000 0.0472949 0.0000000 -1.0910559 6 H -1.0112655 0.0000000 0.0316239 0.0000000 -0.9291002 0.0000000 0.0472949 0.0000000 -1.0910559 7 H -1.0112655 0.0000000 -0.0316239 0.0000000 -0.9291002 0.0000000 -0.0472949 0.0000000 -1.0910559 8 H -1.0112655 0.0000000 -0.0316239 0.0000000 -0.9291002 0.0000000 -0.0472949 0.0000000 -1.0910559 9 Ba 2.0373514 0.0000000 0.0314217 0.0000000 2.0381012 0.0000000 0.1646076 0.0000000 2.1535023 10 Ba 2.0373514 0.0000000 0.0314217 0.0000000 2.0381012 0.0000000 0.1646076 0.0000000 2.1535023 11 Ba 2.0373514 0.0000000 -0.0314217 0.0000000 2.0381012 0.0000000 -0.1646076 0.0000000 2.1535023 12 Ba 2.0373514 0.0000000 -0.0314217 0.0000000 2.0381012 0.0000000 -0.1646076 0.0000000 2.1535023 ---------------------------------------------------------------------------- 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: 0.378 Solver_block: 200 / 240 - Time: 0.379 Solver_block: 240 / 240 - Time: 0.202 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.978 --------------------------------- 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 2026-01-08 05:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:33:51]------------------------- 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 6.632897570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.106062509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.721386400000000 Atomic positions (fractional): 1 H 0.52801374215887 0.25000000000000 0.68698819712845 1.008 2 H 0.47198625784113 0.75000000000000 0.31301180287155 1.008 3 H 0.02801374215887 0.25000000000000 0.81301180287155 1.008 4 H 0.97198625784113 0.75000000000000 0.18698819712845 1.008 5 H 0.35177156950241 0.75000000000000 0.92843317391047 1.008 6 H 0.64822843049759 0.25000000000000 0.07156682608953 1.008 7 H 0.85177156950241 0.75000000000000 0.57156682608953 1.008 8 H 0.14822843049759 0.25000000000000 0.42843317391047 1.008 9 Ba 0.75964807244751 0.25000000000000 0.38811147781012 137.327 10 Ba 0.24035192755249 0.75000000000000 0.61188852218988 137.327 11 Ba 0.25964807244751 0.25000000000000 0.11188852218988 137.327 12 Ba 0.74035192755249 0.75000000000000 0.88811147781012 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.265795140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318187529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.442772800000000 Atomic positions (fractional): 1 H 0.26400687107944 0.08333333333333 0.34349409856422 1.008 > 1 2 H 0.76400687107944 0.08333333333333 0.34349409856422 1.008 > 1 3 H 0.26400687107944 0.41666666666667 0.34349409856422 1.008 > 1 4 H 0.76400687107944 0.41666666666667 0.34349409856422 1.008 > 1 5 H 0.26400687107944 0.75000000000000 0.34349409856422 1.008 > 1 6 H 0.76400687107944 0.75000000000000 0.34349409856422 1.008 > 1 7 H 0.26400687107944 0.08333333333333 0.84349409856422 1.008 > 1 8 H 0.76400687107944 0.08333333333333 0.84349409856422 1.008 > 1 9 H 0.26400687107944 0.41666666666667 0.84349409856422 1.008 > 1 10 H 0.76400687107944 0.41666666666667 0.84349409856422 1.008 > 1 11 H 0.26400687107944 0.75000000000000 0.84349409856422 1.008 > 1 12 H 0.76400687107944 0.75000000000000 0.84349409856422 1.008 > 1 13 H 0.23599312892056 0.25000000000000 0.15650590143578 1.008 > 13 14 H 0.73599312892056 0.25000000000000 0.15650590143578 1.008 > 13 15 H 0.23599312892056 0.58333333333333 0.15650590143578 1.008 > 13 16 H 0.73599312892056 0.58333333333333 0.15650590143578 1.008 > 13 17 H 0.23599312892056 0.91666666666667 0.15650590143578 1.008 > 13 18 H 0.73599312892056 0.91666666666667 0.15650590143578 1.008 > 13 19 H 0.23599312892056 0.25000000000000 0.65650590143578 1.008 > 13 20 H 0.73599312892056 0.25000000000000 0.65650590143578 1.008 > 13 21 H 0.23599312892056 0.58333333333333 0.65650590143578 1.008 > 13 22 H 0.73599312892056 0.58333333333333 0.65650590143578 1.008 > 13 23 H 0.23599312892056 0.91666666666667 0.65650590143578 1.008 > 13 24 H 0.73599312892056 0.91666666666667 0.65650590143578 1.008 > 13 25 H 0.01400687107944 0.08333333333333 0.40650590143578 1.008 > 25 26 H 0.51400687107944 0.08333333333333 0.40650590143578 1.008 > 25 27 H 0.01400687107944 0.41666666666667 0.40650590143578 1.008 > 25 28 H 0.51400687107944 0.41666666666667 0.40650590143578 1.008 > 25 29 H 0.01400687107944 0.75000000000000 0.40650590143578 1.008 > 25 30 H 0.51400687107944 0.75000000000000 0.40650590143578 1.008 > 25 31 H 0.01400687107944 0.08333333333333 0.90650590143578 1.008 > 25 32 H 0.51400687107944 0.08333333333333 0.90650590143578 1.008 > 25 33 H 0.01400687107944 0.41666666666667 0.90650590143578 1.008 > 25 34 H 0.51400687107944 0.41666666666667 0.90650590143578 1.008 > 25 35 H 0.01400687107944 0.75000000000000 0.90650590143578 1.008 > 25 36 H 0.51400687107944 0.75000000000000 0.90650590143578 1.008 > 25 37 H 0.48599312892056 0.25000000000000 0.09349409856422 1.008 > 37 38 H 0.98599312892056 0.25000000000000 0.09349409856422 1.008 > 37 39 H 0.48599312892056 0.58333333333333 0.09349409856422 1.008 > 37 40 H 0.98599312892056 0.58333333333333 0.09349409856422 1.008 > 37 41 H 0.48599312892056 0.91666666666667 0.09349409856422 1.008 > 37 42 H 0.98599312892056 0.91666666666667 0.09349409856422 1.008 > 37 43 H 0.48599312892056 0.25000000000000 0.59349409856422 1.008 > 37 44 H 0.98599312892056 0.25000000000000 0.59349409856422 1.008 > 37 45 H 0.48599312892056 0.58333333333333 0.59349409856422 1.008 > 37 46 H 0.98599312892056 0.58333333333333 0.59349409856422 1.008 > 37 47 H 0.48599312892056 0.91666666666667 0.59349409856422 1.008 > 37 48 H 0.98599312892056 0.91666666666667 0.59349409856422 1.008 > 37 49 H 0.17588578475121 0.25000000000000 0.46421658695524 1.008 > 49 50 H 0.67588578475121 0.25000000000000 0.46421658695524 1.008 > 49 51 H 0.17588578475121 0.58333333333333 0.46421658695524 1.008 > 49 52 H 0.67588578475121 0.58333333333333 0.46421658695524 1.008 > 49 53 H 0.17588578475121 0.91666666666667 0.46421658695524 1.008 > 49 54 H 0.67588578475121 0.91666666666667 0.46421658695524 1.008 > 49 55 H 0.17588578475121 0.25000000000000 0.96421658695524 1.008 > 49 56 H 0.67588578475121 0.25000000000000 0.96421658695524 1.008 > 49 57 H 0.17588578475121 0.58333333333333 0.96421658695524 1.008 > 49 58 H 0.67588578475121 0.58333333333333 0.96421658695524 1.008 > 49 59 H 0.17588578475121 0.91666666666667 0.96421658695524 1.008 > 49 60 H 0.67588578475121 0.91666666666667 0.96421658695524 1.008 > 49 61 H 0.32411421524879 0.08333333333333 0.03578341304476 1.008 > 61 62 H 0.82411421524879 0.08333333333333 0.03578341304476 1.008 > 61 63 H 0.32411421524879 0.41666666666667 0.03578341304476 1.008 > 61 64 H 0.82411421524879 0.41666666666667 0.03578341304476 1.008 > 61 65 H 0.32411421524879 0.75000000000000 0.03578341304476 1.008 > 61 66 H 0.82411421524879 0.75000000000000 0.03578341304476 1.008 > 61 67 H 0.32411421524879 0.08333333333333 0.53578341304476 1.008 > 61 68 H 0.82411421524879 0.08333333333333 0.53578341304476 1.008 > 61 69 H 0.32411421524879 0.41666666666667 0.53578341304476 1.008 > 61 70 H 0.82411421524879 0.41666666666667 0.53578341304476 1.008 > 61 71 H 0.32411421524879 0.75000000000000 0.53578341304476 1.008 > 61 72 H 0.82411421524879 0.75000000000000 0.53578341304476 1.008 > 61 73 H 0.42588578475121 0.25000000000000 0.28578341304476 1.008 > 73 74 H 0.92588578475121 0.25000000000000 0.28578341304476 1.008 > 73 75 H 0.42588578475121 0.58333333333333 0.28578341304476 1.008 > 73 76 H 0.92588578475121 0.58333333333333 0.28578341304476 1.008 > 73 77 H 0.42588578475121 0.91666666666667 0.28578341304476 1.008 > 73 78 H 0.92588578475121 0.91666666666667 0.28578341304476 1.008 > 73 79 H 0.42588578475121 0.25000000000000 0.78578341304476 1.008 > 73 80 H 0.92588578475121 0.25000000000000 0.78578341304476 1.008 > 73 81 H 0.42588578475121 0.58333333333333 0.78578341304476 1.008 > 73 82 H 0.92588578475121 0.58333333333333 0.78578341304476 1.008 > 73 83 H 0.42588578475121 0.91666666666667 0.78578341304476 1.008 > 73 84 H 0.92588578475121 0.91666666666667 0.78578341304476 1.008 > 73 85 H 0.07411421524879 0.08333333333333 0.21421658695524 1.008 > 85 86 H 0.57411421524879 0.08333333333333 0.21421658695524 1.008 > 85 87 H 0.07411421524879 0.41666666666667 0.21421658695524 1.008 > 85 88 H 0.57411421524879 0.41666666666667 0.21421658695524 1.008 > 85 89 H 0.07411421524879 0.75000000000000 0.21421658695524 1.008 > 85 90 H 0.57411421524879 0.75000000000000 0.21421658695524 1.008 > 85 91 H 0.07411421524879 0.08333333333333 0.71421658695524 1.008 > 85 92 H 0.57411421524879 0.08333333333333 0.71421658695524 1.008 > 85 93 H 0.07411421524879 0.41666666666667 0.71421658695524 1.008 > 85 94 H 0.57411421524879 0.41666666666667 0.71421658695524 1.008 > 85 95 H 0.07411421524879 0.75000000000000 0.71421658695524 1.008 > 85 96 H 0.57411421524879 0.75000000000000 0.71421658695524 1.008 > 85 97 Ba 0.37982403622376 0.08333333333333 0.19405573890506 137.327 > 97 98 Ba 0.87982403622376 0.08333333333333 0.19405573890506 137.327 > 97 99 Ba 0.37982403622376 0.41666666666667 0.19405573890506 137.327 > 97 100 Ba 0.87982403622376 0.41666666666667 0.19405573890506 137.327 > 97 101 Ba 0.37982403622376 0.75000000000000 0.19405573890506 137.327 > 97 102 Ba 0.87982403622376 0.75000000000000 0.19405573890506 137.327 > 97 103 Ba 0.37982403622376 0.08333333333333 0.69405573890506 137.327 > 97 104 Ba 0.87982403622376 0.08333333333333 0.69405573890506 137.327 > 97 105 Ba 0.37982403622376 0.41666666666667 0.69405573890506 137.327 > 97 106 Ba 0.87982403622376 0.41666666666667 0.69405573890506 137.327 > 97 107 Ba 0.37982403622376 0.75000000000000 0.69405573890506 137.327 > 97 108 Ba 0.87982403622376 0.75000000000000 0.69405573890506 137.327 > 97 109 Ba 0.12017596377624 0.25000000000000 0.30594426109494 137.327 > 109 110 Ba 0.62017596377624 0.25000000000000 0.30594426109494 137.327 > 109 111 Ba 0.12017596377624 0.58333333333333 0.30594426109494 137.327 > 109 112 Ba 0.62017596377624 0.58333333333333 0.30594426109494 137.327 > 109 113 Ba 0.12017596377624 0.91666666666667 0.30594426109494 137.327 > 109 114 Ba 0.62017596377624 0.91666666666667 0.30594426109494 137.327 > 109 115 Ba 0.12017596377624 0.25000000000000 0.80594426109494 137.327 > 109 116 Ba 0.62017596377624 0.25000000000000 0.80594426109494 137.327 > 109 117 Ba 0.12017596377624 0.58333333333333 0.80594426109494 137.327 > 109 118 Ba 0.62017596377624 0.58333333333333 0.80594426109494 137.327 > 109 119 Ba 0.12017596377624 0.91666666666667 0.80594426109494 137.327 > 109 120 Ba 0.62017596377624 0.91666666666667 0.80594426109494 137.327 > 109 121 Ba 0.12982403622376 0.08333333333333 0.05594426109494 137.327 > 121 122 Ba 0.62982403622376 0.08333333333333 0.05594426109494 137.327 > 121 123 Ba 0.12982403622376 0.41666666666667 0.05594426109494 137.327 > 121 124 Ba 0.62982403622376 0.41666666666667 0.05594426109494 137.327 > 121 125 Ba 0.12982403622376 0.75000000000000 0.05594426109494 137.327 > 121 126 Ba 0.62982403622376 0.75000000000000 0.05594426109494 137.327 > 121 127 Ba 0.12982403622376 0.08333333333333 0.55594426109494 137.327 > 121 128 Ba 0.62982403622376 0.08333333333333 0.55594426109494 137.327 > 121 129 Ba 0.12982403622376 0.41666666666667 0.55594426109494 137.327 > 121 130 Ba 0.62982403622376 0.41666666666667 0.55594426109494 137.327 > 121 131 Ba 0.12982403622376 0.75000000000000 0.55594426109494 137.327 > 121 132 Ba 0.62982403622376 0.75000000000000 0.55594426109494 137.327 > 121 133 Ba 0.37017596377624 0.25000000000000 0.44405573890506 137.327 > 133 134 Ba 0.87017596377624 0.25000000000000 0.44405573890506 137.327 > 133 135 Ba 0.37017596377624 0.58333333333333 0.44405573890506 137.327 > 133 136 Ba 0.87017596377624 0.58333333333333 0.44405573890506 137.327 > 133 137 Ba 0.37017596377624 0.91666666666667 0.44405573890506 137.327 > 133 138 Ba 0.87017596377624 0.91666666666667 0.44405573890506 137.327 > 133 139 Ba 0.37017596377624 0.25000000000000 0.94405573890506 137.327 > 133 140 Ba 0.87017596377624 0.25000000000000 0.94405573890506 137.327 > 133 141 Ba 0.37017596377624 0.58333333333333 0.94405573890506 137.327 > 133 142 Ba 0.87017596377624 0.58333333333333 0.94405573890506 137.327 > 133 143 Ba 0.37017596377624 0.91666666666667 0.94405573890506 137.327 > 133 144 Ba 0.87017596377624 0.91666666666667 0.94405573890506 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6216471 0.0000000 0.0000000 0.0000000 4.5285350 0.0000000 0.0000000 0.0000000 4.7813037 -------------------------- Born effective charges -------------------------- 1 H -1.0260858 0.0000000 -0.0143606 0.0000000 -1.1090010 0.0000000 -0.0600825 0.0000000 -1.0624464 2 H -1.0260858 0.0000000 -0.0143606 0.0000000 -1.1090010 0.0000000 -0.0600825 0.0000000 -1.0624464 3 H -1.0260858 0.0000000 0.0143606 0.0000000 -1.1090010 0.0000000 0.0600825 0.0000000 -1.0624464 4 H -1.0260858 0.0000000 0.0143606 0.0000000 -1.1090010 0.0000000 0.0600825 0.0000000 -1.0624464 5 H -1.0112655 0.0000000 0.0316239 0.0000000 -0.9291002 0.0000000 0.0472949 0.0000000 -1.0910559 6 H -1.0112655 0.0000000 0.0316239 0.0000000 -0.9291002 0.0000000 0.0472949 0.0000000 -1.0910559 7 H -1.0112655 0.0000000 -0.0316239 0.0000000 -0.9291002 0.0000000 -0.0472949 0.0000000 -1.0910559 8 H -1.0112655 0.0000000 -0.0316239 0.0000000 -0.9291002 0.0000000 -0.0472949 0.0000000 -1.0910559 9 Ba 2.0373514 0.0000000 0.0314217 0.0000000 2.0381012 0.0000000 0.1646076 0.0000000 2.1535023 10 Ba 2.0373514 0.0000000 0.0314217 0.0000000 2.0381012 0.0000000 0.1646076 0.0000000 2.1535023 11 Ba 2.0373514 0.0000000 -0.0314217 0.0000000 2.0381012 0.0000000 -0.1646076 0.0000000 2.1535023 12 Ba 2.0373514 0.0000000 -0.0314217 0.0000000 2.0381012 0.0000000 -0.1646076 0.0000000 2.1535023 ---------------------------------------------------------------------------- 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 2026-01-08 05:34:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:34:09]------------------------- 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 6.632897570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.106062509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.721386400000000 Atomic positions (fractional): 1 H 0.52801374215887 0.25000000000000 0.68698819712845 1.008 2 H 0.47198625784113 0.75000000000000 0.31301180287155 1.008 3 H 0.02801374215887 0.25000000000000 0.81301180287155 1.008 4 H 0.97198625784113 0.75000000000000 0.18698819712845 1.008 5 H 0.35177156950241 0.75000000000000 0.92843317391047 1.008 6 H 0.64822843049759 0.25000000000000 0.07156682608953 1.008 7 H 0.85177156950241 0.75000000000000 0.57156682608953 1.008 8 H 0.14822843049759 0.25000000000000 0.42843317391047 1.008 9 Ba 0.75964807244751 0.25000000000000 0.38811147781012 137.327 10 Ba 0.24035192755249 0.75000000000000 0.61188852218988 137.327 11 Ba 0.25964807244751 0.25000000000000 0.11188852218988 137.327 12 Ba 0.74035192755249 0.75000000000000 0.88811147781012 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.265795140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318187529999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.442772800000000 Atomic positions (fractional): 1 H 0.26400687107944 0.08333333333333 0.34349409856422 1.008 > 1 2 H 0.76400687107944 0.08333333333333 0.34349409856422 1.008 > 1 3 H 0.26400687107944 0.41666666666667 0.34349409856422 1.008 > 1 4 H 0.76400687107944 0.41666666666667 0.34349409856422 1.008 > 1 5 H 0.26400687107944 0.75000000000000 0.34349409856422 1.008 > 1 6 H 0.76400687107944 0.75000000000000 0.34349409856422 1.008 > 1 7 H 0.26400687107944 0.08333333333333 0.84349409856422 1.008 > 1 8 H 0.76400687107944 0.08333333333333 0.84349409856422 1.008 > 1 9 H 0.26400687107944 0.41666666666667 0.84349409856422 1.008 > 1 10 H 0.76400687107944 0.41666666666667 0.84349409856422 1.008 > 1 11 H 0.26400687107944 0.75000000000000 0.84349409856422 1.008 > 1 12 H 0.76400687107944 0.75000000000000 0.84349409856422 1.008 > 1 13 H 0.23599312892056 0.25000000000000 0.15650590143578 1.008 > 13 14 H 0.73599312892056 0.25000000000000 0.15650590143578 1.008 > 13 15 H 0.23599312892056 0.58333333333333 0.15650590143578 1.008 > 13 16 H 0.73599312892056 0.58333333333333 0.15650590143578 1.008 > 13 17 H 0.23599312892056 0.91666666666667 0.15650590143578 1.008 > 13 18 H 0.73599312892056 0.91666666666667 0.15650590143578 1.008 > 13 19 H 0.23599312892056 0.25000000000000 0.65650590143578 1.008 > 13 20 H 0.73599312892056 0.25000000000000 0.65650590143578 1.008 > 13 21 H 0.23599312892056 0.58333333333333 0.65650590143578 1.008 > 13 22 H 0.73599312892056 0.58333333333333 0.65650590143578 1.008 > 13 23 H 0.23599312892056 0.91666666666667 0.65650590143578 1.008 > 13 24 H 0.73599312892056 0.91666666666667 0.65650590143578 1.008 > 13 25 H 0.01400687107944 0.08333333333333 0.40650590143578 1.008 > 25 26 H 0.51400687107944 0.08333333333333 0.40650590143578 1.008 > 25 27 H 0.01400687107944 0.41666666666667 0.40650590143578 1.008 > 25 28 H 0.51400687107944 0.41666666666667 0.40650590143578 1.008 > 25 29 H 0.01400687107944 0.75000000000000 0.40650590143578 1.008 > 25 30 H 0.51400687107944 0.75000000000000 0.40650590143578 1.008 > 25 31 H 0.01400687107944 0.08333333333333 0.90650590143578 1.008 > 25 32 H 0.51400687107944 0.08333333333333 0.90650590143578 1.008 > 25 33 H 0.01400687107944 0.41666666666667 0.90650590143578 1.008 > 25 34 H 0.51400687107944 0.41666666666667 0.90650590143578 1.008 > 25 35 H 0.01400687107944 0.75000000000000 0.90650590143578 1.008 > 25 36 H 0.51400687107944 0.75000000000000 0.90650590143578 1.008 > 25 37 H 0.48599312892056 0.25000000000000 0.09349409856422 1.008 > 37 38 H 0.98599312892056 0.25000000000000 0.09349409856422 1.008 > 37 39 H 0.48599312892056 0.58333333333333 0.09349409856422 1.008 > 37 40 H 0.98599312892056 0.58333333333333 0.09349409856422 1.008 > 37 41 H 0.48599312892056 0.91666666666667 0.09349409856422 1.008 > 37 42 H 0.98599312892056 0.91666666666667 0.09349409856422 1.008 > 37 43 H 0.48599312892056 0.25000000000000 0.59349409856422 1.008 > 37 44 H 0.98599312892056 0.25000000000000 0.59349409856422 1.008 > 37 45 H 0.48599312892056 0.58333333333333 0.59349409856422 1.008 > 37 46 H 0.98599312892056 0.58333333333333 0.59349409856422 1.008 > 37 47 H 0.48599312892056 0.91666666666667 0.59349409856422 1.008 > 37 48 H 0.98599312892056 0.91666666666667 0.59349409856422 1.008 > 37 49 H 0.17588578475121 0.25000000000000 0.46421658695524 1.008 > 49 50 H 0.67588578475121 0.25000000000000 0.46421658695524 1.008 > 49 51 H 0.17588578475121 0.58333333333333 0.46421658695524 1.008 > 49 52 H 0.67588578475121 0.58333333333333 0.46421658695524 1.008 > 49 53 H 0.17588578475121 0.91666666666667 0.46421658695524 1.008 > 49 54 H 0.67588578475121 0.91666666666667 0.46421658695524 1.008 > 49 55 H 0.17588578475121 0.25000000000000 0.96421658695524 1.008 > 49 56 H 0.67588578475121 0.25000000000000 0.96421658695524 1.008 > 49 57 H 0.17588578475121 0.58333333333333 0.96421658695524 1.008 > 49 58 H 0.67588578475121 0.58333333333333 0.96421658695524 1.008 > 49 59 H 0.17588578475121 0.91666666666667 0.96421658695524 1.008 > 49 60 H 0.67588578475121 0.91666666666667 0.96421658695524 1.008 > 49 61 H 0.32411421524879 0.08333333333333 0.03578341304476 1.008 > 61 62 H 0.82411421524879 0.08333333333333 0.03578341304476 1.008 > 61 63 H 0.32411421524879 0.41666666666667 0.03578341304476 1.008 > 61 64 H 0.82411421524879 0.41666666666667 0.03578341304476 1.008 > 61 65 H 0.32411421524879 0.75000000000000 0.03578341304476 1.008 > 61 66 H 0.82411421524879 0.75000000000000 0.03578341304476 1.008 > 61 67 H 0.32411421524879 0.08333333333333 0.53578341304476 1.008 > 61 68 H 0.82411421524879 0.08333333333333 0.53578341304476 1.008 > 61 69 H 0.32411421524879 0.41666666666667 0.53578341304476 1.008 > 61 70 H 0.82411421524879 0.41666666666667 0.53578341304476 1.008 > 61 71 H 0.32411421524879 0.75000000000000 0.53578341304476 1.008 > 61 72 H 0.82411421524879 0.75000000000000 0.53578341304476 1.008 > 61 73 H 0.42588578475121 0.25000000000000 0.28578341304476 1.008 > 73 74 H 0.92588578475121 0.25000000000000 0.28578341304476 1.008 > 73 75 H 0.42588578475121 0.58333333333333 0.28578341304476 1.008 > 73 76 H 0.92588578475121 0.58333333333333 0.28578341304476 1.008 > 73 77 H 0.42588578475121 0.91666666666667 0.28578341304476 1.008 > 73 78 H 0.92588578475121 0.91666666666667 0.28578341304476 1.008 > 73 79 H 0.42588578475121 0.25000000000000 0.78578341304476 1.008 > 73 80 H 0.92588578475121 0.25000000000000 0.78578341304476 1.008 > 73 81 H 0.42588578475121 0.58333333333333 0.78578341304476 1.008 > 73 82 H 0.92588578475121 0.58333333333333 0.78578341304476 1.008 > 73 83 H 0.42588578475121 0.91666666666667 0.78578341304476 1.008 > 73 84 H 0.92588578475121 0.91666666666667 0.78578341304476 1.008 > 73 85 H 0.07411421524879 0.08333333333333 0.21421658695524 1.008 > 85 86 H 0.57411421524879 0.08333333333333 0.21421658695524 1.008 > 85 87 H 0.07411421524879 0.41666666666667 0.21421658695524 1.008 > 85 88 H 0.57411421524879 0.41666666666667 0.21421658695524 1.008 > 85 89 H 0.07411421524879 0.75000000000000 0.21421658695524 1.008 > 85 90 H 0.57411421524879 0.75000000000000 0.21421658695524 1.008 > 85 91 H 0.07411421524879 0.08333333333333 0.71421658695524 1.008 > 85 92 H 0.57411421524879 0.08333333333333 0.71421658695524 1.008 > 85 93 H 0.07411421524879 0.41666666666667 0.71421658695524 1.008 > 85 94 H 0.57411421524879 0.41666666666667 0.71421658695524 1.008 > 85 95 H 0.07411421524879 0.75000000000000 0.71421658695524 1.008 > 85 96 H 0.57411421524879 0.75000000000000 0.71421658695524 1.008 > 85 97 Ba 0.37982403622376 0.08333333333333 0.19405573890506 137.327 > 97 98 Ba 0.87982403622376 0.08333333333333 0.19405573890506 137.327 > 97 99 Ba 0.37982403622376 0.41666666666667 0.19405573890506 137.327 > 97 100 Ba 0.87982403622376 0.41666666666667 0.19405573890506 137.327 > 97 101 Ba 0.37982403622376 0.75000000000000 0.19405573890506 137.327 > 97 102 Ba 0.87982403622376 0.75000000000000 0.19405573890506 137.327 > 97 103 Ba 0.37982403622376 0.08333333333333 0.69405573890506 137.327 > 97 104 Ba 0.87982403622376 0.08333333333333 0.69405573890506 137.327 > 97 105 Ba 0.37982403622376 0.41666666666667 0.69405573890506 137.327 > 97 106 Ba 0.87982403622376 0.41666666666667 0.69405573890506 137.327 > 97 107 Ba 0.37982403622376 0.75000000000000 0.69405573890506 137.327 > 97 108 Ba 0.87982403622376 0.75000000000000 0.69405573890506 137.327 > 97 109 Ba 0.12017596377624 0.25000000000000 0.30594426109494 137.327 > 109 110 Ba 0.62017596377624 0.25000000000000 0.30594426109494 137.327 > 109 111 Ba 0.12017596377624 0.58333333333333 0.30594426109494 137.327 > 109 112 Ba 0.62017596377624 0.58333333333333 0.30594426109494 137.327 > 109 113 Ba 0.12017596377624 0.91666666666667 0.30594426109494 137.327 > 109 114 Ba 0.62017596377624 0.91666666666667 0.30594426109494 137.327 > 109 115 Ba 0.12017596377624 0.25000000000000 0.80594426109494 137.327 > 109 116 Ba 0.62017596377624 0.25000000000000 0.80594426109494 137.327 > 109 117 Ba 0.12017596377624 0.58333333333333 0.80594426109494 137.327 > 109 118 Ba 0.62017596377624 0.58333333333333 0.80594426109494 137.327 > 109 119 Ba 0.12017596377624 0.91666666666667 0.80594426109494 137.327 > 109 120 Ba 0.62017596377624 0.91666666666667 0.80594426109494 137.327 > 109 121 Ba 0.12982403622376 0.08333333333333 0.05594426109494 137.327 > 121 122 Ba 0.62982403622376 0.08333333333333 0.05594426109494 137.327 > 121 123 Ba 0.12982403622376 0.41666666666667 0.05594426109494 137.327 > 121 124 Ba 0.62982403622376 0.41666666666667 0.05594426109494 137.327 > 121 125 Ba 0.12982403622376 0.75000000000000 0.05594426109494 137.327 > 121 126 Ba 0.62982403622376 0.75000000000000 0.05594426109494 137.327 > 121 127 Ba 0.12982403622376 0.08333333333333 0.55594426109494 137.327 > 121 128 Ba 0.62982403622376 0.08333333333333 0.55594426109494 137.327 > 121 129 Ba 0.12982403622376 0.41666666666667 0.55594426109494 137.327 > 121 130 Ba 0.62982403622376 0.41666666666667 0.55594426109494 137.327 > 121 131 Ba 0.12982403622376 0.75000000000000 0.55594426109494 137.327 > 121 132 Ba 0.62982403622376 0.75000000000000 0.55594426109494 137.327 > 121 133 Ba 0.37017596377624 0.25000000000000 0.44405573890506 137.327 > 133 134 Ba 0.87017596377624 0.25000000000000 0.44405573890506 137.327 > 133 135 Ba 0.37017596377624 0.58333333333333 0.44405573890506 137.327 > 133 136 Ba 0.87017596377624 0.58333333333333 0.44405573890506 137.327 > 133 137 Ba 0.37017596377624 0.91666666666667 0.44405573890506 137.327 > 133 138 Ba 0.87017596377624 0.91666666666667 0.44405573890506 137.327 > 133 139 Ba 0.37017596377624 0.25000000000000 0.94405573890506 137.327 > 133 140 Ba 0.87017596377624 0.25000000000000 0.94405573890506 137.327 > 133 141 Ba 0.37017596377624 0.58333333333333 0.94405573890506 137.327 > 133 142 Ba 0.87017596377624 0.58333333333333 0.94405573890506 137.327 > 133 143 Ba 0.37017596377624 0.91666666666667 0.94405573890506 137.327 > 133 144 Ba 0.87017596377624 0.91666666666667 0.94405573890506 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6216471 0.0000000 0.0000000 0.0000000 4.5285350 0.0000000 0.0000000 0.0000000 4.7813037 -------------------------- Born effective charges -------------------------- 1 H -1.0260858 0.0000000 -0.0143606 0.0000000 -1.1090010 0.0000000 -0.0600825 0.0000000 -1.0624464 2 H -1.0260858 0.0000000 -0.0143606 0.0000000 -1.1090010 0.0000000 -0.0600825 0.0000000 -1.0624464 3 H -1.0260858 0.0000000 0.0143606 0.0000000 -1.1090010 0.0000000 0.0600825 0.0000000 -1.0624464 4 H -1.0260858 0.0000000 0.0143606 0.0000000 -1.1090010 0.0000000 0.0600825 0.0000000 -1.0624464 5 H -1.0112655 0.0000000 0.0316239 0.0000000 -0.9291002 0.0000000 0.0472949 0.0000000 -1.0910559 6 H -1.0112655 0.0000000 0.0316239 0.0000000 -0.9291002 0.0000000 0.0472949 0.0000000 -1.0910559 7 H -1.0112655 0.0000000 -0.0316239 0.0000000 -0.9291002 0.0000000 -0.0472949 0.0000000 -1.0910559 8 H -1.0112655 0.0000000 -0.0316239 0.0000000 -0.9291002 0.0000000 -0.0472949 0.0000000 -1.0910559 9 Ba 2.0373514 0.0000000 0.0314217 0.0000000 2.0381012 0.0000000 0.1646076 0.0000000 2.1535023 10 Ba 2.0373514 0.0000000 0.0314217 0.0000000 2.0381012 0.0000000 0.1646076 0.0000000 2.1535023 11 Ba 2.0373514 0.0000000 -0.0314217 0.0000000 2.0381012 0.0000000 -0.1646076 0.0000000 2.1535023 12 Ba 2.0373514 0.0000000 -0.0314217 0.0000000 2.0381012 0.0000000 -0.1646076 0.0000000 2.1535023 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 ... [ 8 12 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: 0.70, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 140 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 1.844 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 15.597 ( 0.000 0.000 0.000) 0.000 15.756 ( 0.000 0.000 0.000) 0.000 16.545 ( 0.000 0.000 0.000) 0.000 16.639 ( 0.000 0.000 0.000) 0.000 16.898 ( 0.000 0.000 0.000) 0.000 16.944 ( 0.000 0.000 0.000) 0.000 17.568 ( 0.000 0.000 0.000) 0.000 17.643 ( 0.000 0.000 0.000) 0.000 18.070 ( 0.000 0.000 0.000) 0.000 19.103 ( 0.000 0.000 0.000) 0.000 19.234 ( 0.000 0.000 0.000) 0.000 20.236 ( 0.000 0.000 0.000) 0.000 21.340 ( 0.000 0.000 0.000) 0.000 22.389 ( 0.000 0.000 0.000) 0.000 22.799 ( 0.000 0.000 0.000) 0.000 24.368 ( 0.000 0.000 0.000) 0.000 24.740 ( 0.000 0.000 0.000) 0.000 25.269 ( 0.000 0.000 0.000) 0.000 25.715 ( 0.000 0.000 0.000) 0.000 26.013 ( 0.000 0.000 0.000) 0.000 26.762 ( 0.000 0.000 0.000) 0.000 27.398 ( 0.000 0.000 0.000) 0.000 28.673 ( 0.000 0.000 0.000) 0.000 29.404 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 19.816 0.000 0.000) 19.816 0.396 ( 20.587 0.000 0.000) 20.587 0.582 ( 30.548 0.000 0.000) 30.548 1.872 ( 2.694 0.000 0.000) 2.694 1.925 ( -3.822 0.000 0.000) 3.822 2.097 ( -3.968 0.000 0.000) 3.968 2.491 ( -13.500 0.000 0.000) 13.500 2.593 ( -2.284 0.000 0.000) 2.284 2.688 ( -11.760 0.000 0.000) 11.760 3.435 ( 7.334 0.000 0.000) 7.334 3.569 ( 7.993 0.000 0.000) 7.993 3.727 ( -8.540 0.000 0.000) 8.540 15.591 ( -0.563 0.000 0.000) 0.563 15.801 ( -3.220 0.000 0.000) 3.220 16.508 ( -3.643 0.000 0.000) 3.643 16.656 ( 2.066 0.000 0.000) 2.066 16.737 ( -9.652 0.000 0.000) 9.652 17.105 ( 9.725 0.000 0.000) 9.725 17.714 ( 7.338 0.000 0.000) 7.338 18.047 ( -2.520 0.000 0.000) 2.520 18.836 ( -26.358 0.000 0.000) 26.358 19.134 ( -6.814 0.000 0.000) 6.814 20.197 ( 8.179 0.000 0.000) 8.179 20.448 ( 16.853 0.000 0.000) 16.853 22.433 ( 4.477 0.000 0.000) 4.477 22.810 ( 1.037 0.000 0.000) 1.037 24.382 ( 1.376 0.000 0.000) 1.376 24.716 ( -2.455 0.000 0.000) 2.455 25.354 ( 8.829 0.000 0.000) 8.829 25.742 ( 2.712 0.000 0.000) 2.712 26.009 ( -0.481 0.000 0.000) 0.481 26.749 ( -1.662 0.000 0.000) 1.662 26.958 ( -1.135 0.000 0.000) 1.135 27.352 ( -4.528 0.000 0.000) 4.528 28.757 ( 8.402 0.000 0.000) 8.402 29.571 ( -0.126 0.000 0.000) 0.126 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 19.300 0.000 0.000) 19.300 0.768 ( 18.706 0.000 0.000) 18.706 1.136 ( 27.342 0.000 0.000) 27.342 1.825 ( -6.226 0.000 0.000) 6.226 1.885 ( -4.838 0.000 0.000) 4.838 2.044 ( 1.762 0.000 0.000) 1.762 2.213 ( -14.530 0.000 0.000) 14.530 2.450 ( -11.964 0.000 0.000) 11.964 2.528 ( -4.502 0.000 0.000) 4.502 3.386 ( -16.071 0.000 0.000) 16.071 3.673 ( 5.849 0.000 0.000) 5.849 3.719 ( 7.057 0.000 0.000) 7.057 15.579 ( -0.529 0.000 0.000) 0.529 15.726 ( -4.326 0.000 0.000) 4.326 16.424 ( -4.768 0.000 0.000) 4.768 16.560 ( -8.890 0.000 0.000) 8.890 16.732 ( 6.414 0.000 0.000) 6.414 17.294 ( 10.316 0.000 0.000) 10.316 17.906 ( 12.561 0.000 0.000) 12.561 17.974 ( -5.241 0.000 0.000) 5.241 18.272 ( -31.166 0.000 0.000) 31.166 18.970 ( -10.698 0.000 0.000) 10.698 20.399 ( 12.425 0.000 0.000) 12.425 20.730 ( 11.445 0.000 0.000) 11.445 22.545 ( 6.941 0.000 0.000) 6.941 22.830 ( 0.797 0.000 0.000) 0.797 24.417 ( 2.309 0.000 0.000) 2.309 24.657 ( -3.594 0.000 0.000) 3.594 25.587 ( 15.346 0.000 0.000) 15.346 25.807 ( 3.825 0.000 0.000) 3.825 25.995 ( -0.964 0.000 0.000) 0.964 26.679 ( -6.348 0.000 0.000) 6.348 26.947 ( 0.362 0.000 0.000) 0.362 27.248 ( -6.034 0.000 0.000) 6.034 28.959 ( 12.248 0.000 0.000) 12.248 29.558 ( -1.459 0.000 0.000) 1.459 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 15.463 0.000 0.000) 15.463 1.099 ( 18.191 0.000 0.000) 18.191 1.478 ( 2.012 0.000 0.000) 2.012 1.701 ( -12.884 0.000 0.000) 12.884 1.792 ( 7.227 0.000 0.000) 7.227 1.986 ( -8.624 0.000 0.000) 8.624 2.147 ( 7.304 0.000 0.000) 7.304 2.307 ( -0.001 0.000 0.000) 0.001 2.425 ( -6.425 0.000 0.000) 6.425 2.995 ( -23.546 0.000 0.000) 23.546 3.787 ( 4.900 0.000 0.000) 4.900 3.819 ( 3.370 0.000 0.000) 3.370 15.577 ( 0.371 0.000 0.000) 0.371 15.650 ( -3.544 0.000 0.000) 3.544 16.350 ( -2.606 0.000 0.000) 2.606 16.415 ( -6.116 0.000 0.000) 6.116 16.915 ( 13.393 0.000 0.000) 13.393 17.491 ( 10.507 0.000 0.000) 10.507 17.709 ( -27.880 0.000 0.000) 27.880 17.850 ( -7.832 0.000 0.000) 7.832 18.170 ( 15.068 0.000 0.000) 15.068 18.737 ( -13.812 0.000 0.000) 13.812 20.633 ( 11.603 0.000 0.000) 11.603 20.856 ( 1.869 0.000 0.000) 1.869 22.677 ( 6.592 0.000 0.000) 6.592 22.829 ( -1.155 0.000 0.000) 1.155 24.466 ( 2.819 0.000 0.000) 2.819 24.587 ( -3.610 0.000 0.000) 3.610 25.877 ( 3.461 0.000 0.000) 3.461 25.906 ( 17.844 0.000 0.000) 17.844 25.971 ( -1.592 0.000 0.000) 1.592 26.504 ( -12.053 0.000 0.000) 12.053 26.977 ( 2.667 0.000 0.000) 2.667 27.137 ( -5.544 0.000 0.000) 5.544 29.191 ( 11.709 0.000 0.000) 11.709 29.505 ( -4.474 0.000 0.000) 4.474 ======================= Grid point 4 (5/140) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -11.285 0.000 0.000) 11.285 1.345 ( 11.285 0.000 0.000) 11.285 1.425 ( -16.192 0.000 0.000) 16.192 1.425 ( 16.192 0.000 0.000) 16.192 1.894 ( -2.389 0.000 0.000) 2.389 1.894 ( 2.389 0.000 0.000) 2.389 2.291 ( -7.600 0.000 0.000) 7.600 2.291 ( 7.600 0.000 0.000) 7.600 2.547 ( -22.172 0.000 0.000) 22.172 2.547 ( 22.172 0.000 0.000) 22.172 3.843 ( -0.908 0.000 0.000) 0.908 3.843 ( 0.908 0.000 0.000) 0.908 15.598 ( -1.930 0.000 0.000) 1.930 15.598 ( 1.930 0.000 0.000) 1.930 16.340 ( -1.711 0.000 0.000) 1.711 16.340 ( 1.711 0.000 0.000) 1.711 17.242 ( -21.267 0.000 0.000) 21.267 17.242 ( 21.267 0.000 0.000) 21.267 17.683 ( -9.713 0.000 0.000) 9.713 17.683 ( 9.713 0.000 0.000) 9.713 18.460 ( -15.332 0.000 0.000) 15.332 18.460 ( 15.332 0.000 0.000) 15.332 20.809 ( -6.451 0.000 0.000) 6.451 20.809 ( 6.451 0.000 0.000) 6.451 22.780 ( -4.128 0.000 0.000) 4.128 22.780 ( 4.128 0.000 0.000) 4.128 24.523 ( -3.221 0.000 0.000) 3.221 24.523 ( 3.221 0.000 0.000) 3.221 25.933 ( -2.493 0.000 0.000) 2.493 25.933 ( 2.493 0.000 0.000) 2.493 26.234 ( -16.315 0.000 0.000) 16.315 26.234 ( 16.315 0.000 0.000) 16.315 27.043 ( -4.313 0.000 0.000) 4.313 27.043 ( 4.313 0.000 0.000) 4.313 29.384 ( -8.460 0.000 0.000) 8.460 29.384 ( 8.460 0.000 0.000) 8.460 ======================= Grid point 9 (6/140) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 20.007 0.000) 20.007 0.418 ( 0.000 20.932 0.000) 20.932 0.745 ( 0.000 35.588 0.000) 35.588 1.948 ( 0.000 9.733 0.000) 9.733 1.989 ( 0.000 2.970 0.000) 2.970 2.248 ( 0.000 10.282 0.000) 10.282 2.645 ( 0.000 0.540 0.000) 0.540 2.713 ( 0.000 9.256 0.000) 9.256 2.808 ( 0.000 -1.088 0.000) 1.088 3.317 ( 0.000 -2.112 0.000) 2.112 3.423 ( 0.000 -3.571 0.000) 3.571 3.789 ( 0.000 -2.588 0.000) 2.588 15.585 ( 0.000 -1.135 0.000) 1.135 15.718 ( 0.000 -2.619 0.000) 2.619 16.599 ( 0.000 -4.042 0.000) 4.042 16.601 ( 0.000 5.397 0.000) 5.397 17.158 ( 0.000 18.518 0.000) 18.518 17.603 ( 0.000 4.411 0.000) 4.411 17.680 ( 0.000 3.755 0.000) 3.755 17.955 ( 0.000 -9.544 0.000) 9.544 19.178 ( 0.000 6.811 0.000) 6.811 19.294 ( 0.000 3.801 0.000) 3.801 20.000 ( 0.000 -22.671 0.000) 22.671 21.350 ( 0.000 1.000 0.000) 1.000 21.785 ( 0.000 -1.974 0.000) 1.974 22.335 ( 0.000 -4.783 0.000) 4.783 22.764 ( 0.000 -3.369 0.000) 3.369 24.478 ( 0.000 9.871 0.000) 9.871 24.587 ( 0.000 -45.968 0.000) 45.968 24.830 ( 0.000 8.575 0.000) 8.575 26.552 ( 0.000 32.394 0.000) 32.394 26.744 ( 0.000 -1.870 0.000) 1.870 27.322 ( 0.000 -6.980 0.000) 6.980 28.585 ( 0.000 -8.176 0.000) 8.176 29.284 ( 0.000 -11.394 0.000) 11.394 29.330 ( 0.000 -4.225 0.000) 4.225 ======================= Grid point 10 (7/140) ======================= q-point: ( 0.12 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 9.863 12.746 0.000) 16.116 0.573 ( 13.951 15.032 0.000) 20.508 0.986 ( 20.019 28.351 0.000) 34.707 1.952 ( -3.850 2.968 0.000) 4.861 1.977 ( 2.671 9.734 0.000) 10.094 2.205 ( -4.402 9.894 0.000) 10.829 2.497 ( -13.161 0.745 0.000) 13.183 2.632 ( -10.202 0.422 0.000) 10.211 2.730 ( -3.978 7.448 0.000) 8.444 3.413 ( 7.183 -2.156 0.000) 7.500 3.530 ( 8.626 -3.621 0.000) 9.356 3.705 ( -8.044 -2.150 0.000) 8.326 15.583 ( -0.153 -0.770 0.000) 0.785 15.736 ( 0.777 -3.541 0.000) 3.625 16.424 ( -8.474 -3.924 0.000) 9.339 16.570 ( -3.117 5.810 0.000) 6.593 17.058 ( -8.155 14.893 0.000) 16.980 17.581 ( 2.363 22.685 0.000) 22.808 17.823 ( 6.380 8.134 0.000) 10.338 17.909 ( -4.722 -11.287 0.000) 12.235 18.896 ( -28.962 2.160 0.000) 29.043 19.165 ( -5.672 3.668 0.000) 6.755 20.256 ( 18.500 -18.141 0.000) 25.910 20.348 ( -19.980 11.354 0.000) 22.981 22.388 ( 5.304 -3.940 0.000) 6.607 22.642 ( 5.470 -16.605 0.000) 17.483 23.733 ( 71.315 -59.363 0.000) 92.789 24.485 ( 0.849 7.907 0.000) 7.953 24.667 ( 8.010 -43.421 0.000) 44.153 24.847 ( 2.419 7.063 0.000) 7.466 26.570 ( 1.990 32.997 0.000) 33.057 26.763 ( 1.950 -2.001 0.000) 2.794 27.280 ( -4.126 -6.654 0.000) 7.829 28.501 ( -49.078 42.670 0.000) 65.034 28.666 ( 8.080 -8.501 0.000) 11.728 29.412 ( 0.986 -14.096 0.000) 14.131 ======================= Grid point 11 (8/140) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 18.516 2.808 0.000) 18.727 0.868 ( 16.166 9.410 0.000) 18.706 1.390 ( 21.048 20.904 0.000) 29.664 1.852 ( -6.085 2.868 0.000) 6.727 1.989 ( -5.270 9.578 0.000) 10.932 2.111 ( -4.348 4.653 0.000) 6.368 2.256 ( -8.311 5.726 0.000) 10.092 2.408 ( -11.343 -2.402 0.000) 11.595 2.656 ( -4.573 10.557 0.000) 11.505 3.368 ( -15.074 -1.614 0.000) 15.160 3.654 ( 5.528 -1.737 0.000) 5.795 3.686 ( 7.259 -3.208 0.000) 7.936 15.582 ( 0.154 0.226 0.000) 0.274 15.723 ( -2.078 -0.293 0.000) 2.099 16.389 ( 3.293 -6.580 0.000) 7.358 16.498 ( -4.090 6.787 0.000) 7.924 16.914 ( -5.981 10.433 0.000) 12.025 17.569 ( -2.856 19.912 0.000) 20.116 17.789 ( -7.763 -14.143 0.000) 16.134 18.007 ( 13.286 9.338 0.000) 16.239 18.306 ( -31.647 -1.373 0.000) 31.677 19.027 ( -9.189 5.922 0.000) 10.932 20.303 ( 7.492 -8.766 0.000) 11.531 20.549 ( 11.530 -17.460 0.000) 20.924 22.515 ( 7.577 -2.422 0.000) 7.955 22.709 ( 2.855 -10.629 0.000) 11.005 24.504 ( 15.694 -31.016 0.000) 34.761 24.510 ( 1.746 7.004 0.000) 7.218 24.862 ( 11.736 -41.271 0.000) 42.907 24.971 ( 11.291 -15.676 0.000) 19.319 26.633 ( 4.798 34.576 0.000) 34.907 26.811 ( 3.026 -1.858 0.000) 3.551 27.185 ( -5.496 -5.966 0.000) 8.112 27.769 ( -29.424 47.136 0.000) 55.566 28.861 ( 11.805 -9.231 0.000) 14.986 29.415 ( -0.714 -13.402 0.000) 13.421 ======================= Grid point 12 (9/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 18.380 0.725 0.000) 18.395 1.155 ( 13.770 6.038 0.000) 15.036 1.598 ( -3.659 10.368 0.000) 10.995 1.785 ( -13.639 6.841 0.000) 15.259 1.848 ( 7.345 5.552 0.000) 9.207 1.976 ( -7.318 1.159 0.000) 7.410 2.282 ( 6.498 11.241 0.000) 12.984 2.292 ( 2.986 0.293 0.000) 3.000 2.553 ( -6.284 10.924 0.000) 12.602 3.000 ( -22.243 0.590 0.000) 22.250 3.764 ( 4.702 -2.191 0.000) 5.187 3.790 ( 3.536 -2.889 0.000) 4.566 15.592 ( 1.016 1.481 0.000) 1.796 15.672 ( -2.952 2.001 0.000) 3.566 16.436 ( -1.927 7.971 0.000) 8.200 16.454 ( 1.051 3.145 0.000) 3.315 16.906 ( 7.561 -0.116 0.000) 7.562 17.536 ( 0.172 3.860 0.000) 3.864 17.597 ( -15.840 -10.090 0.000) 18.780 17.777 ( -20.024 -7.562 0.000) 21.404 18.284 ( 15.354 10.118 0.000) 18.388 18.822 ( -12.330 7.926 0.000) 14.658 20.486 ( 10.121 -14.381 0.000) 17.585 20.678 ( 2.184 -17.456 0.000) 17.592 22.650 ( 6.174 -2.013 0.000) 6.494 22.748 ( 0.940 -6.750 0.000) 6.815 24.548 ( 2.110 6.044 0.000) 6.402 24.607 ( 0.277 -2.673 0.000) 2.687 25.072 ( 9.558 -39.131 0.000) 40.281 25.160 ( 6.347 -33.503 0.000) 34.099 26.757 ( 8.364 36.015 0.000) 36.973 26.872 ( 3.271 -0.034 0.000) 3.271 27.086 ( -4.601 -4.837 0.000) 6.676 27.326 ( -18.842 38.167 0.000) 42.565 29.084 ( 11.198 -10.111 0.000) 15.087 29.375 ( -3.773 -12.245 0.000) 12.814 ======================= Grid point 13 (10/140) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -1.304 0.483 0.000) 1.390 1.342 ( 1.304 0.483 0.000) 1.390 1.541 ( -7.506 9.668 0.000) 12.240 1.541 ( 7.506 9.668 0.000) 12.240 1.900 ( -0.882 1.266 0.000) 1.543 1.900 ( 0.882 1.266 0.000) 1.543 2.417 ( -6.927 11.271 0.000) 13.229 2.417 ( 6.927 11.271 0.000) 13.229 2.574 ( -21.282 2.977 0.000) 21.490 2.574 ( 21.282 2.977 0.000) 21.490 3.816 ( -0.729 -2.554 0.000) 2.656 3.816 ( 0.729 -2.554 0.000) 2.656 15.622 ( -2.167 2.322 0.000) 3.176 15.622 ( 2.167 2.322 0.000) 3.176 16.434 ( -1.454 8.630 0.000) 8.751 16.434 ( 1.454 8.630 0.000) 8.751 17.194 ( -21.060 -4.902 0.000) 21.623 17.194 ( 21.060 -4.902 0.000) 21.623 17.586 ( -5.121 -8.402 0.000) 9.839 17.586 ( 5.121 -8.402 0.000) 9.839 18.568 ( -14.505 9.463 0.000) 17.319 18.568 ( 14.505 9.463 0.000) 17.319 20.641 ( -5.627 -16.527 0.000) 17.458 20.641 ( 5.627 -16.527 0.000) 17.458 22.734 ( -2.595 -3.573 0.000) 4.416 22.734 ( 2.595 -3.573 0.000) 4.416 24.586 ( -1.867 3.905 0.000) 4.328 24.586 ( 1.867 3.905 0.000) 4.328 25.192 ( -2.697 -36.700 0.000) 36.799 25.192 ( 2.697 -36.700 0.000) 36.799 26.903 ( -3.020 19.266 0.000) 19.501 26.903 ( 3.020 19.266 0.000) 19.501 27.063 ( -6.326 14.481 0.000) 15.803 27.063 ( 6.326 14.481 0.000) 15.803 29.266 ( -7.854 -11.110 0.000) 13.606 29.266 ( 7.854 -11.110 0.000) 13.606 ======================= Grid point 18 (11/140) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 19.551 0.000) 19.551 0.848 ( 0.000 21.320 0.000) 21.320 1.403 ( 0.000 27.548 0.000) 27.548 2.110 ( 0.000 10.335 0.000) 10.335 2.200 ( 0.000 13.852 0.000) 13.852 2.509 ( 0.000 13.599 0.000) 13.599 2.675 ( 0.000 3.312 0.000) 3.312 2.773 ( 0.000 -2.365 0.000) 2.365 2.955 ( 0.000 13.306 0.000) 13.306 3.260 ( 0.000 -3.258 0.000) 3.258 3.322 ( 0.000 -5.872 0.000) 5.872 3.713 ( 0.000 -4.843 0.000) 4.843 15.555 ( 0.000 -1.568 0.000) 1.568 15.685 ( 0.000 -0.339 0.000) 0.339 16.475 ( 0.000 -8.012 0.000) 8.012 16.752 ( 0.000 9.062 0.000) 9.062 17.471 ( 0.000 7.710 0.000) 7.710 17.763 ( 0.000 -8.001 0.000) 8.001 17.792 ( 0.000 6.864 0.000) 6.864 17.896 ( 0.000 27.553 0.000) 27.553 19.294 ( 0.000 -5.551 0.000) 5.551 19.341 ( 0.000 5.458 0.000) 5.458 19.361 ( 0.000 -36.261 0.000) 36.261 21.383 ( 0.000 2.338 0.000) 2.338 21.712 ( 0.000 -5.443 0.000) 5.443 22.223 ( 0.000 -5.708 0.000) 5.708 22.669 ( 0.000 -5.909 0.000) 5.909 23.678 ( 0.000 -41.010 0.000) 41.010 24.717 ( 0.000 12.586 0.000) 12.586 25.071 ( 0.000 14.549 0.000) 14.549 26.682 ( 0.000 -4.339 0.000) 4.339 26.962 ( 0.000 -3.581 0.000) 3.581 27.276 ( 0.000 13.673 0.000) 13.673 28.371 ( 0.000 -12.038 0.000) 12.038 28.975 ( 0.000 -17.799 0.000) 17.799 29.209 ( 0.000 -7.435 0.000) 7.435 ======================= Grid point 19 (12/140) ======================= q-point: ( 0.12 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -0.214 17.168 0.000) 17.169 0.930 ( 8.103 19.146 0.000) 20.791 1.556 ( 13.767 24.870 0.000) 28.426 2.075 ( -3.805 10.621 0.000) 11.282 2.229 ( 2.770 14.006 0.000) 14.278 2.425 ( -10.185 7.937 0.000) 12.912 2.557 ( -8.099 8.172 0.000) 11.505 2.603 ( -13.279 -2.305 0.000) 13.477 2.969 ( -0.695 14.284 0.000) 14.301 3.354 ( 6.764 -3.305 0.000) 7.528 3.427 ( 8.864 -6.473 0.000) 10.976 3.643 ( -6.398 -3.786 0.000) 7.435 15.563 ( 0.803 -1.088 0.000) 1.352 15.693 ( 0.981 -0.677 0.000) 1.192 16.369 ( -6.910 -3.090 0.000) 7.569 16.723 ( -2.833 8.543 0.000) 9.000 17.364 ( -10.273 13.165 0.000) 16.699 17.680 ( -8.097 -9.697 0.000) 12.633 17.902 ( 6.769 4.176 0.000) 7.953 18.014 ( 10.577 20.585 0.000) 23.144 18.752 ( -32.506 -17.899 0.000) 37.108 19.304 ( -3.965 8.392 0.000) 9.281 19.775 ( 19.415 -27.172 0.000) 33.395 20.547 ( -40.074 7.195 0.000) 40.714 22.284 ( 16.419 -14.601 0.000) 21.972 22.299 ( 7.535 -4.283 0.000) 8.667 23.118 ( 42.292 -15.364 0.000) 44.996 23.778 ( 9.937 -39.365 0.000) 40.600 24.730 ( 1.302 12.531 0.000) 12.598 25.072 ( 0.016 13.941 0.000) 13.941 26.697 ( 1.581 -4.557 0.000) 4.823 26.975 ( 1.121 -5.706 0.000) 5.815 27.257 ( -1.480 16.636 0.000) 16.702 28.442 ( 7.187 -12.562 0.000) 14.473 28.871 ( -17.559 1.347 0.000) 17.611 29.076 ( -4.516 -15.937 0.000) 16.565 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 10.486 9.067 0.000) 13.862 1.122 ( 11.331 14.864 0.000) 18.690 1.840 ( 14.403 18.116 0.000) 23.144 1.967 ( -7.357 11.142 0.000) 13.351 2.155 ( -15.773 2.485 0.000) 15.967 2.254 ( -3.202 13.332 0.000) 13.712 2.375 ( -8.881 0.265 0.000) 8.885 2.464 ( -0.196 12.899 0.000) 12.900 2.922 ( -3.967 14.908 0.000) 15.426 3.328 ( -11.803 -2.039 0.000) 11.978 3.591 ( 7.780 -6.068 0.000) 9.866 3.608 ( 4.688 -2.554 0.000) 5.338 15.587 ( 1.850 0.302 0.000) 1.874 15.717 ( 1.087 -0.110 0.000) 1.092 16.328 ( 3.643 -0.973 0.000) 3.770 16.664 ( -2.868 8.337 0.000) 8.816 17.141 ( -12.204 11.740 0.000) 16.934 17.498 ( -9.966 -12.901 0.000) 16.302 17.877 ( -9.893 9.031 0.000) 13.396 18.127 ( -33.038 -16.308 0.000) 36.844 18.251 ( 13.756 13.746 0.000) 19.446 19.193 ( -7.761 8.870 0.000) 11.786 20.056 ( 10.449 -29.600 0.000) 31.390 20.096 ( -9.034 -10.201 0.000) 13.626 22.472 ( 9.655 -1.435 0.000) 9.761 22.489 ( 8.553 -8.977 0.000) 12.399 23.832 ( 29.381 -25.929 0.000) 39.186 24.012 ( 13.584 -35.693 0.000) 38.191 24.768 ( 2.856 12.219 0.000) 12.548 25.064 ( -1.102 12.122 0.000) 12.172 26.738 ( 2.707 -5.099 0.000) 5.773 26.984 ( -0.881 -10.318 0.000) 10.355 27.259 ( 2.822 23.367 0.000) 23.537 28.416 ( -25.796 18.519 0.000) 31.756 28.616 ( 10.495 -13.897 0.000) 17.415 29.062 ( 0.257 -19.914 0.000) 19.916 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.38 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 15.227 2.417 0.000) 15.418 1.320 ( 8.396 9.583 0.000) 12.741 1.824 ( -6.422 10.958 0.000) 12.701 1.890 ( -11.100 3.365 0.000) 11.599 1.978 ( -1.264 4.801 0.000) 4.964 2.098 ( -10.805 9.878 0.000) 14.640 2.389 ( 11.791 11.308 0.000) 16.337 2.549 ( 7.108 13.985 0.000) 15.688 2.825 ( -6.219 14.989 0.000) 16.228 3.034 ( -17.622 3.363 0.000) 17.940 3.704 ( 4.015 -3.513 0.000) 5.336 3.705 ( 4.126 -5.301 0.000) 6.717 15.631 ( 2.698 2.179 0.000) 3.468 15.718 ( -1.091 2.129 0.000) 2.392 16.498 ( 12.708 0.233 0.000) 12.710 16.634 ( -0.005 10.290 0.000) 10.290 16.949 ( -6.536 4.748 0.000) 8.078 17.345 ( -6.210 -13.468 0.000) 14.830 17.541 ( -27.398 -15.433 0.000) 31.446 17.612 ( -15.194 3.001 0.000) 15.487 18.519 ( 14.413 11.375 0.000) 18.361 19.015 ( -11.017 9.458 0.000) 14.520 20.082 ( 4.076 -23.677 0.000) 24.025 20.175 ( 2.486 -30.427 0.000) 30.529 22.626 ( 5.608 -3.875 0.000) 6.816 22.627 ( 6.065 0.263 0.000) 6.070 24.215 ( 12.188 -26.349 0.000) 29.031 24.237 ( 9.092 -31.159 0.000) 32.459 24.840 ( 4.809 10.831 0.000) 11.851 25.023 ( -3.314 9.682 0.000) 10.234 26.797 ( 3.449 -5.873 0.000) 6.811 26.938 ( -3.500 -9.240 0.000) 9.881 27.380 ( 9.830 24.720 0.000) 26.603 27.968 ( -21.225 23.267 0.000) 31.493 28.813 ( 9.769 -15.539 0.000) 18.355 29.048 ( -2.264 -18.699 0.000) 18.836 ======================= Grid point 22 (15/140) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -5.923 1.408 0.000) 6.088 1.362 ( 5.923 1.408 0.000) 6.088 1.770 ( -1.404 12.123 0.000) 12.204 1.770 ( 1.404 12.123 0.000) 12.204 1.950 ( -2.373 3.077 0.000) 3.885 1.950 ( 2.373 3.077 0.000) 3.885 2.678 ( -5.040 9.740 0.000) 10.967 2.678 ( 5.040 9.740 0.000) 10.967 2.707 ( -5.362 14.262 0.000) 15.237 2.707 ( 5.362 14.262 0.000) 15.237 3.743 ( -0.080 -4.427 0.000) 4.428 3.743 ( 0.080 -4.427 0.000) 4.428 15.682 ( -2.490 3.230 0.000) 4.079 15.682 ( 2.490 3.230 0.000) 4.079 16.648 ( -0.471 11.202 0.000) 11.212 16.648 ( 0.471 11.202 0.000) 11.212 17.039 ( -18.111 -10.139 0.000) 20.756 17.039 ( 18.111 -10.139 0.000) 20.756 17.394 ( -6.349 -9.553 0.000) 11.470 17.394 ( 6.349 -9.553 0.000) 11.470 18.783 ( -13.396 10.183 0.000) 16.827 18.783 ( 13.396 10.183 0.000) 16.827 20.163 ( -3.283 -28.906 0.000) 29.092 20.163 ( 3.283 -28.906 0.000) 29.092 22.684 ( -0.149 -0.548 0.000) 0.568 22.684 ( 0.149 -0.548 0.000) 0.568 24.325 ( -0.192 -27.006 0.000) 27.007 24.325 ( 0.192 -27.006 0.000) 27.007 24.940 ( -5.295 8.895 0.000) 10.352 24.940 ( 5.295 8.895 0.000) 10.352 26.867 ( -3.880 -7.100 0.000) 8.091 26.867 ( 3.880 -7.100 0.000) 8.091 27.621 ( -15.636 24.340 0.000) 28.929 27.621 ( 15.636 24.340 0.000) 28.929 28.967 ( -6.358 -17.162 0.000) 18.302 28.967 ( 6.358 -17.162 0.000) 18.302 ======================= Grid point 27 (16/140) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 18.602 0.000) 18.602 1.274 ( 0.000 20.369 0.000) 20.369 1.799 ( 0.000 12.263 0.000) 12.263 2.451 ( 0.000 20.692 0.000) 20.692 2.458 ( 0.000 10.225 0.000) 10.225 2.672 ( 0.000 3.967 0.000) 3.967 2.720 ( 0.000 -1.606 0.000) 1.606 2.877 ( 0.000 14.554 0.000) 14.554 3.088 ( 0.000 -5.734 0.000) 5.734 3.202 ( 0.000 -1.792 0.000) 1.792 3.317 ( 0.000 10.242 0.000) 10.242 3.598 ( 0.000 -6.324 0.000) 6.324 15.534 ( 0.000 -0.167 0.000) 0.167 15.701 ( 0.000 1.680 0.000) 1.680 16.291 ( 0.000 -9.543 0.000) 9.543 16.949 ( 0.000 9.739 0.000) 9.739 17.567 ( 0.000 3.673 0.000) 3.673 17.658 ( 0.000 -2.311 0.000) 2.311 17.932 ( 0.000 6.163 0.000) 6.163 18.481 ( 0.000 -46.040 0.000) 46.040 18.578 ( 0.000 36.702 0.000) 36.702 19.052 ( 0.000 -17.102 0.000) 17.102 19.456 ( 0.000 1.987 0.000) 1.987 21.446 ( 0.000 3.859 0.000) 3.859 21.560 ( 0.000 -9.366 0.000) 9.366 22.118 ( 0.000 -4.362 0.000) 4.362 22.525 ( 0.000 -8.284 0.000) 8.284 22.984 ( 0.000 -26.970 0.000) 26.970 24.962 ( 0.000 11.302 0.000) 11.302 25.388 ( 0.000 15.859 0.000) 15.859 26.565 ( 0.000 -7.119 0.000) 7.119 26.681 ( 0.000 -17.903 0.000) 17.903 27.619 ( 0.000 14.656 0.000) 14.656 28.137 ( 0.000 -10.123 0.000) 10.123 28.617 ( 0.000 -16.092 0.000) 16.092 29.038 ( 0.000 -9.209 0.000) 9.209 ======================= Grid point 28 (17/140) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -5.049 16.683 0.000) 17.430 1.324 ( 5.038 19.253 0.000) 19.901 1.907 ( 9.176 11.192 0.000) 14.473 2.389 ( -8.319 11.893 0.000) 14.514 2.475 ( -4.044 5.733 0.000) 7.016 2.526 ( -7.306 8.015 0.000) 10.845 2.594 ( -6.283 7.843 0.000) 10.049 2.812 ( -6.212 13.059 0.000) 14.461 3.232 ( 9.327 1.222 0.000) 9.406 3.297 ( 6.294 -1.686 0.000) 6.516 3.304 ( -0.195 4.058 0.000) 4.063 3.561 ( -2.966 -4.021 0.000) 4.996 15.549 ( 1.665 0.086 0.000) 1.667 15.702 ( 0.422 1.420 0.000) 1.481 16.272 ( -1.134 -6.517 0.000) 6.615 16.888 ( -5.743 7.247 0.000) 9.247 17.544 ( -4.402 5.193 0.000) 6.808 17.548 ( -10.482 -3.419 0.000) 11.026 17.987 ( 4.957 5.343 0.000) 7.288 18.189 ( -24.846 -35.526 0.000) 43.352 18.527 ( -3.886 28.080 0.000) 28.348 19.203 ( 9.368 -25.774 0.000) 27.424 19.444 ( -0.522 1.778 0.000) 1.853 20.629 ( -45.590 0.896 0.000) 45.599 22.076 ( 19.346 -6.463 0.000) 20.397 22.226 ( 10.646 -2.701 0.000) 10.984 22.867 ( 30.529 -10.992 0.000) 32.448 23.113 ( 12.689 -25.820 0.000) 28.770 24.976 ( 1.488 11.507 0.000) 11.603 25.378 ( -1.139 15.347 0.000) 15.389 26.576 ( 1.146 -7.329 0.000) 7.418 26.692 ( 1.032 -17.277 0.000) 17.308 27.615 ( 0.096 14.478 0.000) 14.478 28.199 ( 6.109 -10.505 0.000) 12.152 28.635 ( 1.720 -16.107 0.000) 16.198 28.914 ( -12.337 -5.370 0.000) 13.455 ======================= Grid point 29 (18/140) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 2.124 11.385 0.000) 11.581 1.442 ( 6.582 16.108 0.000) 17.401 2.057 ( 4.945 8.955 0.000) 10.229 2.161 ( -12.891 0.295 0.000) 12.894 2.197 ( -16.006 2.299 0.000) 16.171 2.523 ( -5.813 11.738 0.000) 13.099 2.582 ( 4.247 21.158 0.000) 21.580 2.703 ( -0.388 8.986 0.000) 8.994 3.224 ( -4.415 13.429 0.000) 14.136 3.311 ( -5.487 1.289 0.000) 5.636 3.448 ( 9.153 -7.349 0.000) 11.738 3.564 ( 3.827 -1.439 0.000) 4.089 15.598 ( 3.531 0.936 0.000) 3.653 15.724 ( 1.660 0.837 0.000) 1.859 16.291 ( 4.168 -3.570 0.000) 5.488 16.782 ( -3.834 2.564 0.000) 4.612 17.319 ( -12.558 -4.271 0.000) 13.264 17.361 ( -14.143 9.108 0.000) 16.822 17.672 ( -28.406 -27.362 0.000) 39.441 18.007 ( -7.380 6.559 0.000) 9.873 18.510 ( 4.111 10.552 0.000) 11.324 19.250 ( -4.241 -12.503 0.000) 13.203 19.491 ( 4.834 -16.126 0.000) 16.835 19.913 ( -27.552 -8.043 0.000) 28.702 22.379 ( 14.221 -1.970 0.000) 14.357 22.465 ( 13.052 0.862 0.000) 13.081 23.406 ( 16.776 -23.806 0.000) 29.123 23.419 ( 24.576 -16.423 0.000) 29.558 25.019 ( 3.034 12.044 0.000) 12.420 25.342 ( -2.765 14.228 0.000) 14.494 26.606 ( 1.918 -7.941 0.000) 8.170 26.712 ( 0.729 -15.434 0.000) 15.452 27.646 ( 3.709 14.268 0.000) 14.743 28.343 ( 8.603 -11.939 0.000) 14.716 28.619 ( -17.703 2.644 0.000) 17.900 28.670 ( 1.555 -16.546 0.000) 16.619 ======================= Grid point 30 (19/140) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 9.722 5.010 0.000) 10.937 1.517 ( -0.734 9.266 0.000) 9.295 1.969 ( -5.999 4.763 0.000) 7.660 1.977 ( -5.079 -0.335 0.000) 5.091 2.075 ( -2.453 10.316 0.000) 10.604 2.286 ( -15.320 7.531 0.000) 17.071 2.728 ( 10.083 19.543 0.000) 21.991 2.802 ( 7.475 9.830 0.000) 12.349 3.120 ( -6.344 12.796 0.000) 14.283 3.160 ( -9.346 9.174 0.000) 13.096 3.587 ( 5.461 -5.587 0.000) 7.812 3.636 ( 2.707 -2.643 0.000) 3.784 15.675 ( 4.299 2.137 0.000) 4.801 15.751 ( 0.784 1.228 0.000) 1.457 16.447 ( 12.295 -5.362 0.000) 13.413 16.794 ( 5.219 3.578 0.000) 6.328 17.083 ( -13.248 7.758 0.000) 15.353 17.115 ( -10.197 -8.552 0.000) 13.308 17.173 ( -20.566 -18.633 0.000) 27.751 17.671 ( -24.910 3.890 0.000) 25.212 18.676 ( 11.713 2.426 0.000) 11.962 19.112 ( -9.543 -3.775 0.000) 10.263 19.560 ( 1.993 -25.436 0.000) 25.514 19.615 ( -6.250 -20.538 0.000) 21.468 22.609 ( 9.623 2.011 0.000) 9.831 22.666 ( 7.268 3.451 0.000) 8.046 23.690 ( 12.116 -22.129 0.000) 25.228 23.751 ( 10.667 -19.192 0.000) 21.957 25.090 ( 4.442 12.600 0.000) 13.360 25.274 ( -4.425 13.295 0.000) 14.012 26.646 ( 2.230 -8.967 0.000) 9.240 26.712 ( -0.731 -12.858 0.000) 12.878 27.766 ( 9.156 13.655 0.000) 16.440 28.283 ( -17.218 8.509 0.000) 19.206 28.503 ( 7.852 -13.802 0.000) 15.879 28.679 ( -0.983 -15.998 0.000) 16.028 ======================= Grid point 31 (20/140) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -9.521 2.845 0.000) 9.937 1.403 ( 9.521 2.845 0.000) 9.937 1.963 ( -1.179 2.202 0.000) 2.498 1.963 ( 1.179 2.202 0.000) 2.498 2.051 ( -5.935 11.025 0.000) 12.522 2.051 ( 5.935 11.025 0.000) 12.522 2.897 ( -3.140 11.484 0.000) 11.906 2.897 ( 3.140 11.484 0.000) 11.906 3.020 ( -0.056 14.894 0.000) 14.895 3.020 ( 0.056 14.894 0.000) 14.895 3.651 ( -1.257 -4.093 0.000) 4.282 3.651 ( 1.257 -4.093 0.000) 4.282 15.740 ( -2.114 2.361 0.000) 3.169 15.740 ( 2.114 2.361 0.000) 3.169 16.743 ( -18.682 -10.478 0.000) 21.420 16.743 ( 18.682 -10.478 0.000) 21.420 16.909 ( -5.523 5.853 0.000) 8.048 16.909 ( 5.523 5.853 0.000) 8.048 17.229 ( -17.754 -5.915 0.000) 18.713 17.229 ( 17.754 -5.915 0.000) 18.713 18.906 ( -12.008 -0.362 0.000) 12.013 18.906 ( 12.008 -0.362 0.000) 12.013 19.574 ( -0.171 -26.059 0.000) 26.059 19.574 ( 0.171 -26.059 0.000) 26.059 22.720 ( -1.670 3.852 0.000) 4.199 22.720 ( 1.670 3.852 0.000) 4.199 23.829 ( -2.072 -20.716 0.000) 20.820 23.829 ( 2.072 -20.716 0.000) 20.820 25.182 ( -5.100 12.894 0.000) 13.866 25.182 ( 5.100 12.894 0.000) 13.866 26.686 ( -1.912 -10.553 0.000) 10.725 26.686 ( 1.912 -10.553 0.000) 10.725 27.986 ( -13.966 12.026 0.000) 18.430 27.986 ( 13.966 12.026 0.000) 18.430 28.625 ( -4.796 -15.234 0.000) 15.971 28.625 ( 4.796 -15.234 0.000) 15.971 ======================= Grid point 36 (21/140) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.000 17.045 0.000) 17.045 1.667 ( 0.000 18.145 0.000) 18.145 1.994 ( 0.000 8.541 0.000) 8.541 2.561 ( 0.000 -5.641 0.000) 5.641 2.566 ( 0.000 -0.066 0.000) 0.066 2.759 ( 0.000 4.991 0.000) 4.991 2.896 ( 0.000 -11.203 0.000) 11.203 2.988 ( 0.000 22.000 0.000) 22.000 3.156 ( 0.000 12.119 0.000) 12.119 3.202 ( 0.000 1.017 0.000) 1.017 3.472 ( 0.000 -5.273 0.000) 5.273 3.541 ( 0.000 9.377 0.000) 9.377 15.568 ( 0.000 4.056 0.000) 4.056 15.744 ( 0.000 2.335 0.000) 2.335 16.106 ( 0.000 -8.387 0.000) 8.387 17.105 ( 0.000 2.210 0.000) 2.210 17.578 ( 0.000 -38.474 0.000) 38.474 17.640 ( 0.000 -0.868 0.000) 0.868 17.648 ( 0.000 4.578 0.000) 4.578 18.015 ( 0.000 1.558 0.000) 1.558 18.705 ( 0.000 -13.586 0.000) 13.586 19.329 ( 0.000 36.532 0.000) 36.532 19.395 ( 0.000 -8.147 0.000) 8.147 21.337 ( 0.000 -12.626 0.000) 12.626 21.540 ( 0.000 5.444 0.000) 5.444 22.056 ( 0.000 -1.523 0.000) 1.523 22.329 ( 0.000 -11.048 0.000) 11.048 22.561 ( 0.000 -15.770 0.000) 15.770 25.178 ( 0.000 10.213 0.000) 10.213 25.682 ( 0.000 12.506 0.000) 12.506 26.303 ( 0.000 -18.748 0.000) 18.748 26.400 ( 0.000 -8.912 0.000) 8.912 27.839 ( 0.000 7.301 0.000) 7.301 27.982 ( 0.000 -4.917 0.000) 4.917 28.372 ( 0.000 -7.206 0.000) 7.206 28.843 ( 0.000 -9.901 0.000) 9.901 ======================= Grid point 37 (22/140) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -8.508 15.034 0.000) 17.275 1.699 ( 3.150 17.453 0.000) 17.735 2.106 ( 8.651 9.314 0.000) 12.712 2.370 ( -14.589 -5.798 0.000) 15.699 2.517 ( -9.726 0.132 0.000) 9.727 2.685 ( -0.683 5.464 0.000) 5.506 2.984 ( 1.900 17.528 0.000) 17.631 3.001 ( -12.164 4.296 0.000) 12.900 3.066 ( 10.421 -6.147 0.000) 12.099 3.322 ( 6.891 4.660 0.000) 8.319 3.501 ( 2.606 -1.233 0.000) 2.883 3.527 ( -1.350 9.753 0.000) 9.846 15.583 ( 1.698 3.742 0.000) 4.109 15.742 ( 0.098 2.390 0.000) 2.392 16.122 ( 1.728 -7.703 0.000) 7.895 17.013 ( -9.754 4.656 0.000) 10.808 17.340 ( -16.617 -32.662 0.000) 36.646 17.583 ( -10.418 -7.085 0.000) 12.599 17.635 ( -2.198 4.867 0.000) 5.340 18.073 ( 5.702 1.926 0.000) 6.019 18.750 ( 3.597 -16.425 0.000) 16.814 19.109 ( -20.954 28.412 0.000) 35.304 19.384 ( -1.369 -8.334 0.000) 8.446 20.584 ( -47.567 -5.295 0.000) 47.861 22.008 ( 22.713 -0.372 0.000) 22.716 22.197 ( 13.869 -0.017 0.000) 13.869 22.644 ( 26.935 -11.243 0.000) 29.187 22.709 ( 14.327 -14.927 0.000) 20.690 25.198 ( 2.050 10.525 0.000) 10.723 25.664 ( -1.901 12.282 0.000) 12.428 26.325 ( 2.265 -18.293 0.000) 18.433 26.406 ( 0.593 -9.245 0.000) 9.264 27.827 ( -0.406 6.671 0.000) 6.683 28.041 ( 5.289 -4.888 0.000) 7.202 28.384 ( 1.053 -7.591 0.000) 7.664 28.778 ( -6.527 -7.781 0.000) 10.156 ======================= Grid point 38 (23/140) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -3.563 11.694 0.000) 12.224 1.758 ( 1.765 14.740 0.000) 14.845 2.087 ( -12.333 -5.524 0.000) 13.514 2.251 ( -14.600 2.751 0.000) 14.857 2.263 ( 5.190 10.882 0.000) 12.057 2.693 ( -12.090 4.399 0.000) 12.865 2.791 ( 2.105 0.259 0.000) 2.121 3.027 ( 3.125 19.204 0.000) 19.456 3.236 ( 5.887 -7.984 0.000) 9.920 3.401 ( 1.007 6.890 0.000) 6.963 3.507 ( 0.113 9.582 0.000) 9.582 3.563 ( 3.727 1.444 0.000) 3.997 15.636 ( 3.947 3.136 0.000) 5.042 15.754 ( 1.181 2.240 0.000) 2.533 16.177 ( 4.427 -7.109 0.000) 8.375 16.799 ( -9.649 -0.007 0.000) 9.649 17.039 ( -15.747 -29.068 0.000) 33.060 17.320 ( -14.519 -1.153 0.000) 14.564 17.519 ( -10.993 7.588 0.000) 13.357 18.172 ( 0.379 7.489 0.000) 7.498 18.670 ( -20.692 6.604 0.000) 21.721 18.803 ( 1.563 -19.785 0.000) 19.846 19.335 ( -3.809 -9.287 0.000) 10.038 19.745 ( -37.780 -9.159 0.000) 38.874 22.398 ( 18.724 3.511 0.000) 19.051 22.506 ( 16.621 3.029 0.000) 16.894 23.031 ( 18.052 -13.795 0.000) 22.720 23.126 ( 21.639 -12.872 0.000) 25.178 25.254 ( 3.860 11.276 0.000) 11.918 25.612 ( -3.569 11.927 0.000) 12.450 26.378 ( 3.021 -16.941 0.000) 17.208 26.420 ( 0.906 -10.132 0.000) 10.172 27.850 ( 3.234 6.435 0.000) 7.202 28.158 ( 6.739 -6.276 0.000) 9.209 28.398 ( -0.249 -8.366 0.000) 8.370 28.618 ( -9.646 -3.101 0.000) 10.132 ======================= Grid point 39 (24/140) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 4.748 7.427 0.000) 8.815 1.689 ( -9.599 7.849 0.000) 12.399 1.918 ( -4.257 -4.329 0.000) 6.071 2.063 ( -5.585 3.314 0.000) 6.494 2.317 ( 0.444 12.574 0.000) 12.582 2.411 ( -12.347 5.853 0.000) 13.664 2.921 ( 7.964 1.601 0.000) 8.124 3.091 ( 2.515 12.391 0.000) 12.644 3.270 ( -0.628 2.761 0.000) 2.832 3.375 ( -3.140 10.883 0.000) 11.327 3.553 ( 3.917 3.770 0.000) 5.436 3.618 ( 1.537 1.093 0.000) 1.886 15.722 ( 4.653 2.772 0.000) 5.416 15.781 ( 1.290 2.118 0.000) 2.480 16.291 ( 7.543 -9.210 0.000) 11.904 16.675 ( -10.509 -19.665 0.000) 22.296 16.836 ( 4.104 -3.032 0.000) 5.103 17.103 ( -7.844 1.476 0.000) 7.981 17.250 ( -15.040 8.911 0.000) 17.481 17.811 ( -33.809 10.141 0.000) 35.297 18.582 ( 6.860 -11.010 0.000) 12.972 18.801 ( -1.943 -19.338 0.000) 19.435 19.247 ( -5.060 -11.677 0.000) 12.726 19.267 ( -12.946 -14.796 0.000) 19.660 22.693 ( 11.895 5.808 0.000) 13.237 22.757 ( 9.008 5.311 0.000) 10.457 23.333 ( 12.835 -13.429 0.000) 18.576 23.422 ( 9.463 -13.671 0.000) 16.627 25.339 ( 4.993 11.948 0.000) 12.950 25.532 ( -4.756 11.902 0.000) 12.817 26.426 ( 1.851 -14.953 0.000) 15.067 26.437 ( 0.785 -11.374 0.000) 11.401 27.954 ( 7.738 5.552 0.000) 9.524 28.284 ( 6.400 -7.609 0.000) 9.943 28.325 ( -8.526 -3.401 0.000) 9.179 28.470 ( -4.839 -4.171 0.000) 6.389 ======================= Grid point 40 (25/140) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -10.207 5.182 0.000) 11.447 1.484 ( 10.207 5.182 0.000) 11.447 1.944 ( -6.135 -2.774 0.000) 6.733 1.944 ( 6.135 -2.774 0.000) 6.733 2.308 ( -0.058 13.039 0.000) 13.040 2.308 ( 0.058 13.039 0.000) 13.040 3.058 ( -5.793 2.274 0.000) 6.224 3.058 ( 5.793 2.274 0.000) 6.224 3.301 ( -3.979 12.979 0.000) 13.575 3.301 ( 3.979 12.979 0.000) 13.575 3.614 ( -1.964 1.111 0.000) 2.256 3.614 ( 1.964 1.111 0.000) 2.256 15.785 ( -1.436 2.418 0.000) 2.812 15.785 ( 1.436 2.418 0.000) 2.812 16.457 ( -10.166 -14.835 0.000) 17.984 16.457 ( 10.166 -14.835 0.000) 17.984 17.054 ( -4.201 6.193 0.000) 7.483 17.054 ( 4.201 6.193 0.000) 7.483 17.183 ( -28.526 1.750 0.000) 28.579 17.183 ( 28.526 1.750 0.000) 28.579 18.723 ( -6.381 -14.973 0.000) 16.276 18.723 ( 6.381 -14.973 0.000) 16.276 19.177 ( -1.125 -15.054 0.000) 15.096 19.177 ( 1.125 -15.054 0.000) 15.096 22.826 ( -1.872 6.235 0.000) 6.510 22.826 ( 1.872 6.235 0.000) 6.510 23.484 ( -2.655 -13.599 0.000) 13.856 23.484 ( 2.655 -13.599 0.000) 13.856 25.437 ( -5.255 12.095 0.000) 13.187 25.437 ( 5.255 12.095 0.000) 13.187 26.445 ( -0.139 -12.965 0.000) 12.966 26.445 ( 0.139 -12.965 0.000) 12.966 28.131 ( -10.601 3.041 0.000) 11.028 28.131 ( 10.601 3.041 0.000) 11.028 28.390 ( -4.708 -7.589 0.000) 8.931 28.390 ( 4.708 -7.589 0.000) 8.931 ======================= Grid point 45 (26/140) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 0.000 14.785 0.000) 14.785 2.005 ( 0.000 15.140 0.000) 15.140 2.169 ( 0.000 8.274 0.000) 8.274 2.414 ( 0.000 -7.839 0.000) 7.839 2.478 ( 0.000 -7.632 0.000) 7.632 2.658 ( 0.000 -11.936 0.000) 11.936 2.878 ( 0.000 6.681 0.000) 6.681 3.165 ( 0.000 -5.402 0.000) 5.402 3.352 ( 0.000 6.942 0.000) 6.942 3.382 ( 0.000 15.865 0.000) 15.865 3.429 ( 0.000 0.786 0.000) 0.786 3.662 ( 0.000 2.109 0.000) 2.109 15.721 ( 0.000 11.623 0.000) 11.623 15.794 ( 0.000 2.728 0.000) 2.728 15.959 ( 0.000 -6.013 0.000) 6.013 16.648 ( 0.000 -33.855 0.000) 33.855 17.356 ( 0.000 4.369 0.000) 4.369 17.575 ( 0.000 -5.413 0.000) 5.413 17.756 ( 0.000 6.056 0.000) 6.056 17.991 ( 0.000 -3.633 0.000) 3.633 18.607 ( 0.000 4.384 0.000) 4.384 19.146 ( 0.000 -15.358 0.000) 15.358 20.033 ( 0.000 32.183 0.000) 32.183 21.039 ( 0.000 -17.273 0.000) 17.273 21.671 ( 0.000 7.535 0.000) 7.535 22.062 ( 0.000 2.155 0.000) 2.155 22.087 ( 0.000 -12.306 0.000) 12.306 22.306 ( 0.000 -9.972 0.000) 9.972 25.390 ( 0.000 10.970 0.000) 10.970 25.892 ( 0.000 8.519 0.000) 8.519 25.940 ( 0.000 -16.607 0.000) 16.607 26.217 ( 0.000 -8.766 0.000) 8.766 27.929 ( 0.000 1.938 0.000) 1.938 27.931 ( 0.000 -0.538 0.000) 0.538 28.331 ( 0.000 2.747 0.000) 2.747 28.641 ( 0.000 -9.882 0.000) 9.882 ======================= Grid point 46 (27/140) ======================= q-point: ( 0.12 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -10.981 13.104 0.000) 17.096 2.026 ( 1.764 14.602 0.000) 14.708 2.180 ( -10.606 -7.174 0.000) 12.805 2.350 ( 6.729 9.266 0.000) 11.452 2.462 ( -3.652 -5.896 0.000) 6.935 2.779 ( -6.365 4.797 0.000) 7.970 2.821 ( 11.006 -11.830 0.000) 16.158 2.993 ( -14.101 -3.839 0.000) 14.614 3.387 ( 0.623 15.476 0.000) 15.488 3.442 ( 6.478 5.576 0.000) 8.547 3.510 ( 5.861 1.288 0.000) 6.000 3.654 ( -0.751 2.385 0.000) 2.500 15.722 ( 0.314 10.585 0.000) 10.590 15.798 ( 0.479 3.111 0.000) 3.147 15.978 ( 1.964 -6.199 0.000) 6.503 16.590 ( -6.351 -32.603 0.000) 33.216 17.163 ( -15.968 6.800 0.000) 17.356 17.486 ( -9.811 -6.578 0.000) 11.811 17.757 ( -0.373 7.155 0.000) 7.165 18.046 ( 5.519 -4.455 0.000) 7.093 18.605 ( -0.532 2.485 0.000) 2.541 19.126 ( -2.179 -15.893 0.000) 16.041 19.655 ( -35.013 24.887 0.000) 42.957 20.412 ( -47.334 -11.786 0.000) 48.779 22.057 ( 25.722 4.988 0.000) 26.202 22.228 ( 16.161 3.027 0.000) 16.443 22.413 ( 26.782 -11.238 0.000) 29.044 22.471 ( 15.783 -9.212 0.000) 18.274 25.415 ( 2.663 11.240 0.000) 11.551 25.873 ( -1.865 8.726 0.000) 8.923 25.969 ( 2.938 -16.444 0.000) 16.705 26.215 ( -0.229 -9.211 0.000) 9.214 27.910 ( 0.126 2.480 0.000) 2.483 27.986 ( 3.735 -1.433 0.000) 4.000 28.334 ( 0.123 2.191 0.000) 2.195 28.609 ( -3.289 -8.660 0.000) 9.264 ======================= Grid point 47 (28/140) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -6.936 11.058 0.000) 13.054 1.949 ( -11.065 -7.896 0.000) 13.594 2.030 ( -3.546 11.762 0.000) 12.285 2.288 ( -12.320 0.079 0.000) 12.320 2.499 ( 6.554 12.113 0.000) 13.772 2.714 ( -13.588 -0.862 0.000) 13.615 2.765 ( 4.019 -2.153 0.000) 4.559 2.992 ( 6.369 -11.423 0.000) 13.078 3.412 ( 2.173 13.993 0.000) 14.161 3.540 ( 3.354 5.841 0.000) 6.735 3.606 ( 4.095 1.983 0.000) 4.550 3.641 ( -0.438 2.961 0.000) 2.993 15.743 ( 2.176 7.988 0.000) 8.279 15.816 ( 1.419 3.806 0.000) 4.062 16.031 ( 3.591 -6.823 0.000) 7.710 16.422 ( -10.056 -26.030 0.000) 27.905 16.905 ( -9.161 6.797 0.000) 11.407 17.261 ( -11.797 -5.982 0.000) 13.227 17.704 ( -6.743 11.001 0.000) 12.903 18.183 ( 8.527 -7.098 0.000) 11.095 18.582 ( -1.880 -1.215 0.000) 2.238 18.879 ( -44.842 14.749 0.000) 47.206 19.060 ( -4.898 -16.735 0.000) 17.437 19.521 ( -42.863 -13.198 0.000) 44.849 22.509 ( 21.310 7.191 0.000) 22.490 22.583 ( 18.957 4.417 0.000) 19.465 22.817 ( 18.854 -8.029 0.000) 20.492 22.886 ( 21.242 -10.974 0.000) 23.909 25.486 ( 4.618 11.809 0.000) 12.680 25.825 ( -3.172 9.395 0.000) 9.916 26.042 ( 4.416 -15.861 0.000) 16.465 26.209 ( -0.404 -10.328 0.000) 10.336 27.940 ( 3.197 3.344 0.000) 4.626 28.069 ( 5.066 -3.223 0.000) 6.004 28.327 ( -1.159 0.876 0.000) 1.453 28.522 ( -5.722 -5.861 0.000) 8.191 ======================= Grid point 48 (29/140) ======================= q-point: ( 0.38 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 1.329 8.412 0.000) 8.516 1.811 ( -2.743 -6.223 0.000) 6.801 1.842 ( -13.862 7.251 0.000) 15.644 2.070 ( -11.941 -2.538 0.000) 12.208 2.556 ( -2.342 8.379 0.000) 8.700 2.574 ( 1.457 12.630 0.000) 12.713 2.876 ( 6.676 -5.344 0.000) 8.552 3.048 ( -0.357 -9.585 0.000) 9.592 3.469 ( 3.574 11.443 0.000) 11.988 3.566 ( -0.412 7.382 0.000) 7.393 3.645 ( 0.887 2.931 0.000) 3.062 3.659 ( 1.491 1.981 0.000) 2.479 15.804 ( 3.764 5.679 0.000) 6.814 15.846 ( 1.507 4.394 0.000) 4.645 16.107 ( 4.239 -8.405 0.000) 9.413 16.268 ( -5.819 -17.973 0.000) 18.892 16.874 ( 7.696 5.250 0.000) 9.316 17.108 ( -3.158 -1.995 0.000) 3.735 17.466 ( -17.538 12.839 0.000) 21.735 18.005 ( -44.806 1.910 0.000) 44.847 18.355 ( 7.514 -3.398 0.000) 8.246 18.538 ( -2.758 -4.680 0.000) 5.432 18.949 ( -6.382 -17.118 0.000) 18.269 18.952 ( -15.979 -17.093 0.000) 23.398 22.831 ( 12.353 7.612 0.000) 14.510 22.871 ( 10.543 5.697 0.000) 11.983 23.123 ( 12.482 -7.954 0.000) 14.801 23.183 ( 10.025 -10.198 0.000) 14.300 25.581 ( 5.207 12.078 0.000) 13.152 25.757 ( -3.991 10.483 0.000) 11.217 26.122 ( 3.702 -14.750 0.000) 15.207 26.199 ( -0.769 -11.750 0.000) 11.775 28.031 ( 6.279 3.014 0.000) 6.965 28.174 ( 5.901 -4.086 0.000) 7.177 28.278 ( -4.383 0.134 0.000) 4.385 28.404 ( -6.456 -3.644 0.000) 7.414 ======================= Grid point 49 (30/140) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -9.682 6.710 0.000) 11.779 1.608 ( 9.682 6.710 0.000) 11.779 1.863 ( -8.083 -5.043 0.000) 9.528 1.863 ( 8.083 -5.043 0.000) 9.528 2.567 ( -1.612 12.326 0.000) 12.431 2.567 ( 1.612 12.326 0.000) 12.431 2.992 ( -5.090 -7.356 0.000) 8.945 2.992 ( 5.090 -7.356 0.000) 8.945 3.533 ( -2.875 9.254 0.000) 9.691 3.533 ( 2.875 9.254 0.000) 9.691 3.664 ( -0.742 2.245 0.000) 2.364 3.664 ( 0.742 2.245 0.000) 2.364 15.855 ( -1.079 4.811 0.000) 4.931 15.855 ( 1.079 4.811 0.000) 4.931 16.183 ( -3.880 -11.685 0.000) 12.312 16.183 ( 3.880 -11.685 0.000) 12.312 17.159 ( -13.003 5.084 0.000) 13.962 17.159 ( 13.003 5.084 0.000) 13.962 17.265 ( -29.509 3.860 0.000) 29.761 17.265 ( 29.509 3.860 0.000) 29.761 18.473 ( -4.547 -6.433 0.000) 7.878 18.473 ( 4.547 -6.433 0.000) 7.878 18.852 ( -2.367 -17.381 0.000) 17.542 18.852 ( 2.367 -17.381 0.000) 17.542 22.961 ( -1.135 6.865 0.000) 6.958 22.961 ( 1.135 6.865 0.000) 6.958 23.260 ( -1.764 -8.945 0.000) 9.117 23.260 ( 1.764 -8.945 0.000) 9.117 25.675 ( -4.710 11.579 0.000) 12.500 25.675 ( 4.710 11.579 0.000) 12.500 26.175 ( -1.934 -13.279 0.000) 13.419 26.175 ( 1.934 -13.279 0.000) 13.419 28.163 ( -7.207 1.516 0.000) 7.365 28.163 ( 7.207 1.516 0.000) 7.365 28.287 ( -6.036 -3.790 0.000) 7.127 28.287 ( 6.036 -3.790 0.000) 7.127 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 0.000 -10.804 0.000) 10.804 2.152 ( 0.000 10.804 0.000) 10.804 2.279 ( 0.000 -11.774 0.000) 11.774 2.279 ( 0.000 11.774 0.000) 11.774 2.427 ( 0.000 -9.928 0.000) 9.928 2.427 ( 0.000 9.928 0.000) 9.928 3.024 ( 0.000 -7.556 0.000) 7.556 3.024 ( 0.000 7.556 0.000) 7.556 3.435 ( 0.000 -1.379 0.000) 1.379 3.435 ( 0.000 1.379 0.000) 1.379 3.615 ( 0.000 -6.899 0.000) 6.899 3.615 ( 0.000 6.899 0.000) 6.899 15.860 ( 0.000 -3.884 0.000) 3.884 15.860 ( 0.000 3.884 0.000) 3.884 16.065 ( 0.000 -22.786 0.000) 22.786 16.065 ( 0.000 22.786 0.000) 22.786 17.459 ( 0.000 -5.463 0.000) 5.463 17.459 ( 0.000 5.463 0.000) 5.463 17.885 ( 0.000 -6.284 0.000) 6.284 17.885 ( 0.000 6.284 0.000) 6.284 18.824 ( 0.000 -14.936 0.000) 14.936 18.824 ( 0.000 14.936 0.000) 14.936 20.615 ( 0.000 -24.824 0.000) 24.824 20.615 ( 0.000 24.824 0.000) 24.824 21.852 ( 0.000 -10.421 0.000) 10.421 21.852 ( 0.000 10.421 0.000) 10.421 22.145 ( 0.000 -6.019 0.000) 6.019 22.145 ( 0.000 6.019 0.000) 6.019 25.635 ( 0.000 -13.450 0.000) 13.450 25.635 ( 0.000 13.450 0.000) 13.450 26.051 ( 0.000 -7.701 0.000) 7.701 26.051 ( 0.000 7.701 0.000) 7.701 27.938 ( 0.000 -0.541 0.000) 0.541 27.938 ( 0.000 0.541 0.000) 0.541 28.452 ( 0.000 -8.275 0.000) 8.275 28.452 ( 0.000 8.275 0.000) 8.275 ======================= Grid point 56 (32/140) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -12.425 -11.176 0.000) 16.712 1.983 ( -12.425 11.176 0.000) 16.712 2.287 ( 0.127 -10.977 0.000) 10.978 2.287 ( 0.127 10.977 0.000) 10.978 2.577 ( 10.564 -11.967 0.000) 15.963 2.577 ( 10.564 11.967 0.000) 15.963 2.889 ( -11.276 -5.757 0.000) 12.660 2.889 ( -11.276 5.757 0.000) 12.660 3.515 ( 6.161 -1.438 0.000) 6.327 3.515 ( 6.161 1.438 0.000) 6.327 3.613 ( -0.147 -6.588 0.000) 6.590 3.613 ( -0.147 6.588 0.000) 6.590 15.872 ( 1.304 -4.317 0.000) 4.510 15.872 ( 1.304 4.317 0.000) 4.510 16.039 ( -2.540 -21.194 0.000) 21.346 16.039 ( -2.540 21.194 0.000) 21.346 17.323 ( -12.481 -8.570 0.000) 15.140 17.323 ( -12.481 8.571 0.000) 15.140 17.914 ( 2.726 -7.779 0.000) 8.243 17.914 ( 2.726 7.779 0.000) 8.243 18.799 ( -2.602 -14.679 0.000) 14.908 18.799 ( -2.602 14.679 0.000) 14.908 20.102 ( -43.766 -18.807 0.000) 47.636 20.102 ( -43.766 18.807 0.000) 47.636 22.202 ( 27.111 -9.124 0.000) 28.605 22.202 ( 27.111 9.124 0.000) 28.605 22.319 ( 16.744 -5.937 0.000) 17.765 22.319 ( 16.744 5.937 0.000) 17.765 25.665 ( 3.033 -13.543 0.000) 13.879 25.665 ( 3.033 13.543 0.000) 13.879 26.039 ( -1.148 -8.126 0.000) 8.207 26.039 ( -1.148 8.126 0.000) 8.207 27.954 ( 1.742 -1.915 0.000) 2.588 27.954 ( 1.742 1.915 0.000) 2.588 28.440 ( -1.274 -7.455 0.000) 7.563 28.440 ( -1.274 7.455 0.000) 7.563 ======================= Grid point 58 (33/140) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -9.192 -9.743 0.000) 13.395 1.769 ( -9.192 9.743 0.000) 13.395 2.222 ( -8.819 -6.739 0.000) 11.099 2.222 ( -8.819 6.739 0.000) 11.099 2.719 ( -4.139 -1.753 0.000) 4.495 2.719 ( -4.139 1.753 0.000) 4.495 2.748 ( 6.871 -12.305 0.000) 14.094 2.748 ( 6.871 12.305 0.000) 14.094 3.615 ( 0.461 -5.674 0.000) 5.693 3.615 ( 0.461 5.674 0.000) 5.693 3.616 ( 4.049 -1.459 0.000) 4.304 3.616 ( 4.049 1.459 0.000) 4.304 15.908 ( 2.440 -5.278 0.000) 5.814 15.908 ( 2.440 5.278 0.000) 5.814 15.986 ( -2.356 -16.533 0.000) 16.700 15.986 ( -2.356 16.533 0.000) 16.700 17.087 ( -10.135 -10.057 0.000) 14.279 17.087 ( -10.135 10.057 0.000) 14.279 17.957 ( 0.135 -13.172 0.000) 13.173 17.957 ( 0.135 13.172 0.000) 13.173 18.728 ( -4.789 -13.858 0.000) 14.662 18.728 ( -4.789 13.858 0.000) 14.662 19.213 ( -46.207 -16.718 0.000) 49.138 19.213 ( -46.207 16.718 0.000) 49.138 22.679 ( 21.786 -9.367 0.000) 23.714 22.679 ( 21.786 9.367 0.000) 23.714 22.683 ( 19.483 -5.550 0.000) 20.258 22.683 ( 19.483 5.550 0.000) 20.258 25.742 ( 4.893 -13.628 0.000) 14.480 25.742 ( 4.893 13.628 0.000) 14.480 26.010 ( -1.875 -9.247 0.000) 9.435 26.010 ( -1.875 9.247 0.000) 9.435 28.006 ( 3.826 -3.183 0.000) 4.977 28.006 ( 3.826 3.183 0.000) 4.977 28.401 ( -3.049 -5.523 0.000) 6.308 28.401 ( -3.049 5.523 0.000) 6.308 ======================= Grid point 60 (34/140) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.964 -7.774 0.000) 7.834 1.668 ( -0.964 7.774 0.000) 7.834 1.979 ( -14.607 -5.984 0.000) 15.785 1.979 ( -14.607 5.984 0.000) 15.785 2.731 ( 3.598 -8.354 0.000) 9.096 2.731 ( 3.598 8.354 0.000) 9.096 2.824 ( 1.204 -11.897 0.000) 11.958 2.824 ( 1.204 11.897 0.000) 11.958 3.633 ( 1.447 -4.372 0.000) 4.605 3.633 ( 1.447 4.372 0.000) 4.605 3.663 ( 1.032 -2.111 0.000) 2.350 3.663 ( 1.032 2.111 0.000) 2.350 15.957 ( 2.423 -6.442 0.000) 6.883 15.957 ( 2.423 6.442 0.000) 6.883 15.971 ( 0.737 -11.247 0.000) 11.272 15.971 ( 0.737 11.247 0.000) 11.272 17.010 ( 3.520 -6.966 0.000) 7.805 17.010 ( 3.520 6.966 0.000) 7.805 17.772 ( -23.582 -16.624 0.000) 28.853 17.772 ( -23.582 16.624 0.000) 28.853 18.584 ( -14.816 -18.083 0.000) 23.377 18.584 ( -14.816 18.083 0.000) 23.377 18.627 ( -5.668 -12.269 0.000) 13.515 18.627 ( -5.668 12.269 0.000) 13.515 22.987 ( 11.689 -5.877 0.000) 13.084 22.987 ( 11.689 5.877 0.000) 13.084 22.995 ( 11.417 -8.523 0.000) 14.248 22.995 ( 11.417 8.523 0.000) 14.248 25.836 ( 4.790 -13.274 0.000) 14.112 25.836 ( 4.790 13.274 0.000) 14.112 25.970 ( -2.436 -10.751 0.000) 11.024 25.970 ( -2.436 10.751 0.000) 11.024 28.097 ( 5.761 -3.561 0.000) 6.773 28.097 ( 5.761 3.561 0.000) 6.773 28.324 ( -5.088 -3.747 0.000) 6.319 28.324 ( -5.088 3.747 0.000) 6.319 ======================= Grid point 62 (35/140) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -8.962 -6.516 0.000) 11.081 1.745 ( 8.962 -6.516 0.000) 11.081 1.745 ( -8.962 6.516 0.000) 11.081 1.745 ( 8.962 6.516 0.000) 11.081 2.802 ( -3.095 -10.755 0.000) 11.191 2.802 ( 3.095 -10.755 0.000) 11.191 2.802 ( -3.095 10.755 0.000) 11.191 2.802 ( 3.095 10.755 0.000) 11.191 3.660 ( -1.104 -3.126 0.000) 3.315 3.660 ( 1.104 -3.126 0.000) 3.315 3.660 ( -1.104 3.126 0.000) 3.315 3.660 ( 1.104 3.126 0.000) 3.315 15.985 ( -0.196 -7.993 0.000) 7.995 15.985 ( 0.196 -7.993 0.000) 7.995 15.985 ( -0.196 7.993 0.000) 7.995 15.985 ( 0.196 7.993 0.000) 7.995 17.263 ( -23.224 -3.991 0.000) 23.564 17.263 ( -23.224 3.991 0.000) 23.564 17.263 ( 23.224 -3.991 0.000) 23.564 17.263 ( 23.224 3.991 0.000) 23.564 18.532 ( -3.588 -11.652 0.000) 12.192 18.532 ( 3.588 -11.652 0.000) 12.192 18.532 ( -3.588 11.652 0.000) 12.192 18.532 ( 3.588 11.652 0.000) 12.192 23.102 ( -0.243 -7.112 0.000) 7.117 23.102 ( 0.243 -7.112 0.000) 7.117 23.102 ( -0.243 7.112 0.000) 7.117 23.102 ( 0.243 7.112 0.000) 7.117 25.915 ( -3.483 -12.242 0.000) 12.728 25.915 ( 3.483 -12.242 0.000) 12.728 25.915 ( -3.483 12.242 0.000) 12.728 25.915 ( 3.483 12.242 0.000) 12.728 28.214 ( -6.316 -3.307 0.000) 7.129 28.214 ( 6.316 -3.307 0.000) 7.129 28.214 ( -6.316 3.307 0.000) 7.129 28.214 ( 6.316 3.307 0.000) 7.129 ======================= Grid point 117 (36/140) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 0.000 21.024) 21.024 0.459 ( 0.000 0.000 20.887) 20.887 0.797 ( 0.000 0.000 35.913) 35.913 1.776 ( 0.000 0.000 -6.222) 6.222 2.108 ( 0.000 0.000 9.243) 9.243 2.171 ( 0.000 0.000 3.089) 3.089 2.346 ( 0.000 0.000 -13.141) 13.141 2.584 ( 0.000 0.000 -2.745) 2.745 3.099 ( 0.000 0.000 15.012) 15.012 3.167 ( 0.000 0.000 -13.538) 13.538 3.444 ( 0.000 0.000 -3.657) 3.657 3.813 ( 0.000 0.000 -0.620) 0.620 15.788 ( 0.000 0.000 3.084) 3.084 16.549 ( 0.000 0.000 -7.889) 7.889 16.585 ( 0.000 0.000 3.271) 3.271 16.878 ( 0.000 0.000 -1.809) 1.809 17.010 ( 0.000 0.000 6.226) 6.226 17.592 ( 0.000 0.000 2.024) 2.024 17.651 ( 0.000 0.000 0.725) 0.725 17.998 ( 0.000 0.000 -6.625) 6.625 19.147 ( 0.000 0.000 2.678) 2.678 19.164 ( 0.000 0.000 4.988) 4.988 20.240 ( 0.000 0.000 1.150) 1.150 20.849 ( 0.000 0.000 -3.764) 3.764 21.506 ( 0.000 0.000 14.886) 14.886 22.380 ( 0.000 0.000 -0.362) 0.362 22.734 ( 0.000 0.000 -5.829) 5.829 24.472 ( 0.000 0.000 9.252) 9.252 24.818 ( 0.000 0.000 -43.087) 43.087 24.838 ( 0.000 0.000 8.742) 8.742 25.637 ( 0.000 0.000 -7.141) 7.141 25.939 ( 0.000 0.000 -6.749) 6.749 27.148 ( 0.000 0.000 25.791) 25.791 28.538 ( 0.000 0.000 -9.889) 9.889 29.618 ( 0.000 0.000 16.798) 16.798 31.025 ( 0.000 0.000 -7.130) 7.130 ======================= Grid point 118 (37/140) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 10.946 0.000 14.345) 18.044 0.594 ( 12.603 0.000 16.211) 20.533 1.014 ( 18.741 0.000 28.997) 34.526 1.809 ( 3.336 0.000 -5.868) 6.750 2.057 ( -5.224 0.000 6.085) 8.020 2.131 ( -4.177 0.000 3.111) 5.208 2.237 ( -9.561 0.000 -8.777) 12.979 2.561 ( -2.419 0.000 -2.864) 3.749 2.916 ( -14.669 0.000 11.790) 18.820 3.270 ( 9.131 0.000 -13.243) 16.086 3.534 ( 2.810 0.000 -3.304) 4.337 3.753 ( -4.182 0.000 0.700) 4.240 15.748 ( -3.596 0.000 3.642) 5.118 16.243 ( -25.152 0.000 9.124) 26.756 16.547 ( -3.660 0.000 3.292) 4.923 16.775 ( -7.771 0.000 2.815) 8.265 17.039 ( -20.663 0.000 31.234) 37.451 17.113 ( 7.812 0.000 1.542) 7.962 17.704 ( 5.189 0.000 -0.830) 5.255 17.974 ( -2.501 0.000 -6.609) 7.067 18.824 ( -20.824 0.000 0.799) 20.840 19.134 ( -10.302 0.000 0.219) 10.305 20.239 ( 7.099 0.000 4.705) 8.517 20.693 ( 8.236 0.000 16.977) 18.869 22.416 ( 3.736 0.000 -1.171) 3.915 22.654 ( 9.542 0.000 -17.785) 20.183 23.478 ( 87.793 0.000 -76.327) 116.333 24.484 ( 1.299 0.000 9.178) 9.270 24.813 ( -2.497 0.000 8.654) 9.007 24.926 ( 11.211 0.000 -45.203) 46.573 25.665 ( 2.831 0.000 -6.989) 7.540 25.935 ( -0.450 0.000 -6.714) 6.729 27.186 ( 4.063 0.000 26.786) 27.092 28.516 ( -3.241 0.000 -5.403) 6.301 29.589 ( -3.850 0.000 20.066) 20.432 30.228 ( -52.573 0.000 39.631) 65.837 ======================= Grid point 119 (38/140) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 17.619 0.000 6.012) 18.616 0.876 ( 16.421 0.000 11.042) 19.789 1.400 ( 20.264 0.000 20.187) 28.604 1.873 ( 0.928 0.000 -2.697) 2.852 1.923 ( -7.802 0.000 -0.211) 7.804 2.039 ( -3.216 0.000 0.992) 3.365 2.057 ( -8.464 0.000 0.907) 8.512 2.493 ( -4.746 0.000 -3.197) 5.723 2.625 ( -15.031 0.000 9.886) 17.991 3.365 ( -13.551 0.000 -1.861) 13.678 3.480 ( 7.438 0.000 -12.916) 14.905 3.765 ( 3.114 0.000 -0.610) 3.173 15.692 ( -1.595 0.000 4.956) 5.206 15.914 ( -10.384 0.000 14.378) 17.735 16.466 ( -4.429 0.000 3.718) 5.783 16.622 ( -8.083 0.000 5.200) 9.611 16.847 ( -3.665 0.000 10.530) 11.149 17.273 ( 9.001 0.000 -1.461) 9.119 17.793 ( 0.439 0.000 -8.212) 8.224 17.903 ( -5.124 0.000 -6.483) 8.263 18.392 ( -19.254 0.000 8.853) 21.192 18.950 ( -9.847 0.000 -1.730) 9.998 20.431 ( 11.853 0.000 3.982) 12.504 20.877 ( 8.108 0.000 11.792) 14.311 22.514 ( 6.353 0.000 -2.544) 6.844 22.747 ( 3.301 0.000 -7.184) 7.906 24.518 ( 2.221 0.000 9.017) 9.286 24.604 ( 36.095 0.000 -73.079) 81.507 24.753 ( -3.575 0.000 8.580) 9.295 25.198 ( 14.955 0.000 -53.944) 55.978 25.732 ( 3.921 0.000 -6.754) 7.810 25.922 ( -0.933 0.000 -6.640) 6.705 27.302 ( 8.225 0.000 29.508) 30.633 28.360 ( -13.915 0.000 16.902) 21.893 29.414 ( -10.654 0.000 35.557) 37.119 29.680 ( -9.057 0.000 11.918) 14.969 ======================= Grid point 120 (39/140) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 15.982 0.000 4.583) 16.626 1.191 ( 16.664 0.000 8.025) 18.495 1.602 ( -4.196 0.000 6.818) 8.006 1.750 ( -11.602 0.000 4.136) 12.317 1.888 ( 4.638 0.000 4.993) 6.814 1.967 ( 1.750 0.000 6.731) 6.955 2.099 ( 7.085 0.000 -4.272) 8.274 2.384 ( -6.730 0.000 -3.678) 7.669 2.408 ( -4.686 0.000 7.095) 8.503 3.002 ( -21.996 0.000 1.071) 22.022 3.643 ( 7.774 0.000 -11.011) 13.478 3.798 ( -0.076 0.000 -4.282) 4.282 15.687 ( 0.728 0.000 6.804) 6.842 15.783 ( -4.659 0.000 13.060) 13.866 16.401 ( -1.964 0.000 4.638) 5.037 16.484 ( -6.146 0.000 5.914) 8.529 16.883 ( 7.950 0.000 -2.734) 8.407 17.448 ( 9.517 0.000 -3.601) 10.175 17.556 ( -22.174 0.000 -11.498) 24.978 17.783 ( -7.497 0.000 -6.055) 9.637 18.309 ( 7.745 0.000 10.214) 12.819 18.747 ( -11.698 0.000 0.797) 11.725 20.660 ( 11.920 0.000 3.243) 12.353 20.948 ( -0.811 0.000 7.673) 7.715 22.641 ( 6.638 0.000 -2.808) 7.208 22.782 ( 0.118 0.000 -3.554) 3.556 24.565 ( 2.761 0.000 8.865) 9.285 24.685 ( -3.556 0.000 8.639) 9.342 25.082 ( 18.179 0.000 -57.223) 60.041 25.384 ( 3.558 0.000 -56.075) 56.187 25.804 ( 3.509 0.000 -6.625) 7.497 25.899 ( -1.586 0.000 -6.586) 6.775 27.492 ( 11.807 0.000 33.321) 35.351 28.048 ( -17.276 0.000 34.842) 38.890 29.361 ( 3.172 0.000 14.744) 15.082 29.568 ( -5.297 0.000 5.412) 7.573 ======================= Grid point 121 (40/140) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -12.583 0.000 5.076) 13.568 1.416 ( 12.583 0.000 5.076) 13.568 1.493 ( -15.130 0.000 6.039) 16.291 1.493 ( 15.130 0.000 6.039) 16.291 1.961 ( -4.645 0.000 6.053) 7.630 1.961 ( 4.645 0.000 6.053) 7.630 2.245 ( -7.879 0.000 -4.190) 8.924 2.245 ( 7.879 0.000 -4.190) 8.924 2.587 ( -20.112 0.000 4.290) 20.565 2.587 ( 20.112 0.000 4.290) 20.565 3.757 ( -4.186 0.000 -7.882) 8.925 3.757 ( 4.186 0.000 -7.882) 8.925 15.717 ( -2.510 0.000 10.191) 10.496 15.717 ( 2.510 0.000 10.191) 10.496 16.403 ( -2.261 0.000 5.559) 6.001 16.403 ( 2.261 0.000 5.559) 6.001 17.144 ( -19.107 0.000 -8.487) 20.907 17.144 ( 19.107 0.000 -8.487) 20.907 17.625 ( -9.061 0.000 -5.129) 10.412 17.625 ( 9.061 0.000 -5.129) 10.412 18.516 ( -12.386 0.000 4.769) 13.272 18.516 ( 12.386 0.000 4.769) 13.272 20.857 ( -8.294 0.000 4.458) 9.416 20.857 ( 8.294 0.000 4.458) 9.416 22.745 ( -3.993 0.000 -2.496) 4.709 22.745 ( 3.993 0.000 -2.496) 4.709 24.621 ( -3.173 0.000 8.747) 9.305 24.621 ( 3.173 0.000 8.747) 9.305 25.333 ( -8.424 0.000 -54.127) 54.779 25.333 ( 8.424 0.000 -54.127) 54.779 25.861 ( -2.513 0.000 -6.580) 7.043 25.861 ( 2.513 0.000 -6.580) 7.043 27.744 ( -14.803 0.000 36.568) 39.450 27.744 ( 14.803 0.000 36.568) 39.450 29.459 ( -6.087 0.000 6.305) 8.764 29.459 ( 6.087 0.000 6.305) 8.764 ======================= Grid point 126 (41/140) ======================= q-point: ( 0.00 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 9.799 15.459) 18.303 0.607 ( 0.000 13.222 15.417) 20.311 1.123 ( 0.000 25.680 25.167) 35.956 1.879 ( 0.000 9.494 -6.385) 11.441 2.108 ( 0.000 0.826 8.715) 8.754 2.275 ( 0.000 6.871 -3.613) 7.763 2.381 ( 0.000 5.385 -5.915) 7.999 2.672 ( 0.000 8.108 -3.775) 8.944 3.086 ( 0.000 -1.273 14.678) 14.733 3.165 ( 0.000 0.137 -11.679) 11.680 3.408 ( 0.000 -3.458 -3.423) 4.865 3.785 ( 0.000 -2.767 -0.737) 2.863 15.756 ( 0.000 -2.303 3.566) 4.245 16.192 ( 0.000 -32.489 28.032) 42.911 16.520 ( 0.000 -3.227 -6.645) 7.387 16.642 ( 0.000 5.207 3.317) 6.174 17.182 ( 0.000 15.122 2.523) 15.331 17.623 ( 0.000 3.678 1.655) 4.034 17.700 ( 0.000 2.960 0.949) 3.109 17.904 ( 0.000 -7.553 -4.779) 8.938 19.228 ( 0.000 5.811 4.006) 7.058 19.267 ( 0.000 5.634 -1.206) 5.761 20.038 ( 0.000 -19.285 4.080) 19.712 21.284 ( 0.000 19.484 -26.769) 33.109 21.500 ( 0.000 -0.408 13.565) 13.571 22.328 ( 0.000 -4.602 -0.235) 4.608 22.686 ( 0.000 -4.183 -6.158) 7.444 24.260 ( 0.000 -38.395 -27.888) 47.455 24.583 ( 0.000 9.997 9.464) 13.766 24.927 ( 0.000 8.543 8.699) 12.193 26.113 ( 0.000 20.365 -23.320) 30.960 26.315 ( 0.000 28.114 -30.572) 41.533 27.199 ( 0.000 5.258 23.230) 23.818 28.451 ( 0.000 -8.127 -9.724) 12.673 29.496 ( 0.000 -11.615 16.466) 20.150 30.355 ( 0.000 -42.979 27.504) 51.026 ======================= Grid point 127 (42/140) ======================= q-point: ( 0.12 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 8.253 8.032 14.985) 18.899 0.666 ( 10.354 10.390 10.608) 18.102 1.284 ( 14.804 22.574 21.852) 34.731 1.910 ( 2.934 9.192 -5.923) 11.322 2.067 ( -4.261 1.481 6.033) 7.533 2.194 ( -8.460 2.460 -7.291) 11.436 2.299 ( -6.406 8.903 1.562) 11.079 2.657 ( -2.128 8.807 -3.196) 9.608 2.902 ( -14.377 -1.303 11.164) 18.249 3.264 ( 8.676 -0.479 -11.796) 14.651 3.503 ( 3.527 -2.935 -2.792) 5.371 3.726 ( -4.246 -2.633 0.543) 5.025 15.728 ( -2.472 -1.432 4.268) 5.136 16.067 ( -11.614 -17.051 22.562) 30.572 16.420 ( -3.821 -6.973 0.771) 7.989 16.612 ( -2.987 5.372 3.424) 7.036 17.107 ( -6.807 10.515 4.468) 13.299 17.589 ( -1.113 16.521 0.508) 16.566 17.790 ( 3.757 6.110 -2.853) 7.720 17.866 ( -3.473 -8.211 -4.180) 9.847 18.909 ( -25.917 4.888 1.857) 26.439 19.161 ( -9.218 3.331 -0.171) 9.803 20.180 ( 7.716 -9.298 1.072) 12.130 20.634 ( -7.755 -2.779 15.735) 17.761 22.369 ( 4.963 -4.579 -1.898) 7.014 22.482 ( 17.686 -13.442 -14.062) 26.291 23.178 ( 59.294 -15.986 -31.139) 68.854 24.342 ( 8.114 -37.212 -26.238) 46.249 24.601 ( 2.013 9.179 8.800) 12.874 24.926 ( -0.015 9.104 7.835) 12.012 26.128 ( 1.523 19.937 -22.928) 30.422 26.318 ( 0.310 27.582 -30.968) 41.472 27.234 ( 3.715 4.906 24.276) 25.044 28.453 ( -0.578 -6.092 -7.145) 9.407 29.475 ( -2.877 -10.845 18.542) 21.672 29.920 ( -33.819 -23.892 37.552) 55.899 ======================= Grid point 128 (43/140) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 15.612 4.195 8.601) 18.312 0.929 ( 15.450 6.213 8.112) 18.523 1.598 ( 16.092 17.616 15.649) 28.534 1.918 ( -5.074 2.465 -0.667) 5.680 1.975 ( -5.944 4.610 -6.232) 9.769 2.047 ( -2.588 3.904 4.159) 6.264 2.176 ( -5.341 9.776 1.724) 11.272 2.564 ( -9.246 4.036 3.350) 10.630 2.651 ( -9.456 5.067 3.046) 11.152 3.350 ( -12.583 -1.356 -1.624) 12.760 3.467 ( 7.109 -1.134 -12.069) 14.053 3.736 ( 3.243 -2.746 -0.458) 4.274 15.693 ( -0.761 0.114 5.554) 5.607 15.881 ( -7.215 -3.315 13.836) 15.953 16.418 ( 2.622 -7.720 2.853) 8.638 16.544 ( -3.763 5.343 3.779) 7.549 16.966 ( -7.350 6.880 4.860) 11.179 17.524 ( -4.412 15.818 -3.912) 16.881 17.740 ( -7.679 -8.783 -4.561) 12.527 17.870 ( -1.111 2.806 -9.393) 9.866 18.443 ( -17.849 2.893 9.548) 20.448 18.992 ( -8.842 4.596 -2.711) 10.327 20.313 ( 8.623 -11.117 2.864) 14.358 20.705 ( 6.553 -16.279 11.537) 21.001 22.485 ( 7.140 -2.533 -2.464) 7.966 22.649 ( 5.756 -7.794 -4.703) 10.771 24.103 ( 33.725 -29.683 -36.820) 58.088 24.508 ( 7.075 -24.314 -15.266) 29.569 24.680 ( 7.273 -2.103 -0.143) 7.572 24.932 ( 0.865 8.004 3.646) 8.837 26.166 ( 2.312 19.639 -22.335) 29.831 26.321 ( -0.218 25.834 -30.845) 40.235 27.343 ( 7.893 4.235 26.930) 28.381 28.369 ( -10.006 0.407 9.065) 13.508 29.309 ( -11.598 -9.607 33.835) 37.035 29.527 ( -6.627 -14.029 10.430) 18.695 ======================= Grid point 129 (44/140) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 16.023 3.118 4.229) 16.862 1.221 ( 15.511 3.104 8.263) 17.847 1.669 ( -8.101 5.974 2.368) 10.340 1.807 ( -10.693 3.498 1.800) 11.394 1.925 ( 0.694 5.117 5.815) 7.777 2.022 ( 2.766 6.265 9.614) 11.804 2.202 ( 6.745 8.337 -4.578) 11.660 2.412 ( -1.184 3.861 6.300) 7.484 2.517 ( -6.660 9.779 -2.868) 12.174 3.010 ( -20.500 1.032 1.410) 20.575 3.625 ( 7.526 -1.707 -10.425) 12.971 3.772 ( 0.100 -2.458 -4.014) 4.708 15.698 ( 1.065 1.049 7.073) 7.229 15.782 ( -3.755 0.086 10.888) 11.518 16.470 ( 0.497 5.306 2.930) 6.081 16.498 ( -0.141 2.196 3.422) 4.068 16.893 ( 2.615 1.014 -0.752) 2.903 17.473 ( -3.814 -1.039 -6.411) 7.532 17.517 ( -15.243 -1.353 -6.624) 16.676 17.682 ( -11.147 -8.630 -6.640) 15.583 18.396 ( 8.402 7.380 8.413) 13.994 18.812 ( -10.489 5.980 -0.859) 12.105 20.501 ( 10.482 -15.330 2.409) 18.726 20.763 ( -0.898 -17.951 6.762) 19.203 22.621 ( 6.656 -1.544 -2.074) 7.141 22.725 ( 1.989 -4.203 -1.489) 4.883 24.504 ( 11.067 -22.709 -20.223) 32.360 24.585 ( 2.145 -8.335 -3.253) 9.201 24.839 ( 7.892 -12.177 -10.991) 18.204 24.962 ( 1.687 -3.320 -7.643) 8.502 26.213 ( 2.663 20.482 -23.012) 30.922 26.304 ( -1.592 23.632 -28.673) 37.191 27.530 ( 11.884 3.982 30.277) 32.768 28.095 ( -16.908 4.555 28.602) 33.537 29.242 ( 2.827 -11.242 13.680) 17.931 29.438 ( -4.716 -12.240 5.361) 14.171 ======================= Grid point 130 (45/140) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -6.104 0.611 5.716) 8.385 1.420 ( 6.104 0.611 5.716) 8.385 1.575 ( -9.752 7.057 3.579) 12.558 1.575 ( 9.752 7.057 3.579) 12.558 1.971 ( -5.481 1.728 6.016) 8.320 1.971 ( 5.481 1.728 6.016) 8.320 2.366 ( -8.286 10.522 -4.410) 14.100 2.366 ( 8.286 10.522 -4.410) 14.100 2.625 ( -18.808 4.135 4.958) 19.885 2.625 ( 18.808 4.135 4.958) 19.885 3.735 ( -3.992 -2.117 -7.477) 8.736 3.735 ( 3.992 -2.117 -7.477) 8.736 15.728 ( -2.145 1.174 9.112) 9.435 15.728 ( 2.145 1.174 9.112) 9.435 16.479 ( -1.492 6.896 3.876) 8.050 16.479 ( 1.492 6.896 3.876) 8.050 17.112 ( -18.757 -3.459 -7.186) 20.382 17.112 ( 18.757 -3.459 -7.186) 20.382 17.538 ( -5.153 -7.569 -4.256) 10.097 17.538 ( 5.153 -7.569 -4.256) 10.097 18.600 ( -11.694 7.251 2.762) 14.034 18.600 ( 11.694 7.251 2.762) 14.034 20.678 ( -7.590 -17.367 3.485) 19.271 20.678 ( 7.590 -17.367 3.485) 19.271 22.716 ( -3.006 -2.032 -1.073) 3.784 22.716 ( 3.006 -2.032 -1.073) 3.784 24.600 ( -1.028 -10.596 -5.748) 12.099 24.600 ( 1.028 -10.596 -5.748) 12.099 24.952 ( -3.444 -12.104 -13.969) 18.801 24.952 ( 3.444 -12.104 -13.969) 18.801 26.263 ( -2.587 21.915 -25.471) 33.701 26.263 ( 2.587 21.915 -25.471) 33.701 27.787 ( -15.240 4.442 32.461) 36.134 27.787 ( 15.240 4.442 32.461) 36.134 29.336 ( -5.854 -11.640 5.794) 14.259 29.336 ( 5.854 -11.640 5.794) 14.259 ======================= Grid point 135 (46/140) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 16.962 3.354) 17.290 0.922 ( 0.000 16.915 9.667) 19.482 1.680 ( 0.000 26.386 19.343) 32.717 2.118 ( 0.000 12.703 -7.489) 14.746 2.167 ( 0.000 6.136 4.802) 7.792 2.348 ( 0.000 2.108 -13.943) 14.101 2.620 ( 0.000 15.322 6.204) 16.530 2.864 ( 0.000 8.994 -7.987) 12.028 3.051 ( 0.000 -1.963 13.872) 14.010 3.201 ( 0.000 4.642 -4.587) 6.526 3.307 ( 0.000 -6.419 -2.581) 6.919 3.704 ( 0.000 -5.122 -1.038) 5.226 15.723 ( 0.000 -0.795 3.498) 3.587 15.780 ( 0.000 -11.921 17.227) 20.949 16.425 ( 0.000 -5.972 -4.249) 7.329 16.778 ( 0.000 7.758 1.999) 8.012 17.462 ( 0.000 8.372 -1.090) 8.443 17.715 ( 0.000 -4.534 -3.144) 5.517 17.817 ( 0.000 3.095 0.565) 3.146 17.826 ( 0.000 18.037 -5.063) 18.734 19.295 ( 0.000 -3.903 0.281) 3.913 19.350 ( 0.000 1.381 0.677) 1.538 19.531 ( 0.000 -24.499 14.724) 28.583 21.472 ( 0.000 1.683 -19.649) 19.721 21.500 ( 0.000 0.539 10.587) 10.601 22.222 ( 0.000 -5.239 0.248) 5.245 22.577 ( 0.000 -6.378 -7.236) 9.646 23.486 ( 0.000 -35.444 -16.867) 39.253 24.823 ( 0.000 12.379 9.552) 15.636 25.167 ( 0.000 14.449 8.515) 16.771 26.393 ( 0.000 7.573 -18.707) 20.182 26.633 ( 0.000 3.122 -26.310) 26.495 27.368 ( 0.000 11.049 11.566) 15.996 28.238 ( 0.000 -11.860 -9.228) 15.027 29.180 ( 0.000 -18.366 15.482) 24.020 29.654 ( 0.000 -26.667 24.295) 36.074 ======================= Grid point 136 (47/140) ======================= q-point: ( 0.12 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 4.044 13.945 7.858) 16.509 0.949 ( 5.459 16.076 5.519) 17.852 1.794 ( 10.900 24.559 17.484) 32.057 2.109 ( -3.259 8.556 0.059) 9.156 2.165 ( 0.259 8.964 -7.266) 11.542 2.230 ( -8.622 3.382 -7.828) 12.127 2.557 ( -6.508 14.117 5.979) 16.655 2.846 ( -11.539 2.695 8.612) 14.649 2.899 ( -1.963 7.304 -4.430) 8.765 3.269 ( 6.436 1.681 -6.485) 9.290 3.420 ( 5.209 -4.942 -1.149) 7.271 3.652 ( -3.884 -4.459 0.070) 5.913 15.705 ( -1.237 -1.045 5.840) 6.060 15.790 ( 0.695 -9.041 13.291) 16.090 16.354 ( -4.686 -2.697 -1.459) 5.601 16.750 ( -2.756 7.482 2.096) 8.245 17.346 ( -10.548 10.937 -1.494) 15.268 17.645 ( -7.936 -8.087 -3.264) 11.791 17.861 ( 3.651 7.248 -4.094) 9.090 17.919 ( 5.834 7.926 -6.201) 11.632 18.866 ( -27.435 -8.958 8.325) 30.037 19.301 ( -6.993 8.789 -0.671) 11.252 19.818 ( 14.979 -23.755 5.368) 28.592 20.630 ( -33.373 0.770 5.697) 33.865 22.203 ( 18.121 -8.914 -4.984) 20.801 22.313 ( 10.114 -4.362 0.288) 11.018 22.938 ( 37.020 -9.448 -13.701) 40.589 23.595 ( 10.802 -33.917 -15.982) 39.019 24.836 ( 1.415 12.369 9.609) 15.727 25.167 ( -0.127 14.108 8.366) 16.403 26.408 ( 1.503 7.542 -18.826) 20.336 26.632 ( -0.164 3.442 -26.089) 26.315 27.393 ( 2.767 10.448 12.911) 16.838 28.281 ( 4.034 -10.226 -8.834) 14.103 29.175 ( -0.607 -17.850 14.514) 23.014 29.452 ( -18.764 -20.416 26.122) 38.095 ======================= Grid point 137 (48/140) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 10.177 8.018 10.183) 16.479 1.126 ( 11.491 12.464 2.073) 17.079 1.971 ( -10.243 3.450 -9.473) 14.372 2.022 ( -8.146 4.494 2.821) 9.722 2.033 ( 12.217 20.454 13.681) 27.473 2.253 ( 2.638 13.146 -1.462) 13.488 2.384 ( -9.783 8.299 3.320) 13.251 2.617 ( -9.427 4.425 8.965) 13.741 2.863 ( -3.582 13.075 -5.390) 14.589 3.323 ( -10.054 -0.717 -0.262) 10.083 3.439 ( 6.835 -1.591 -9.238) 11.601 3.661 ( 3.477 -4.271 0.067) 5.508 15.697 ( 0.554 0.046 6.867) 6.890 15.797 ( -0.159 -4.114 8.469) 9.417 16.337 ( 3.797 -1.597 0.672) 4.174 16.690 ( -3.118 7.582 2.031) 8.446 17.122 ( -12.080 8.251 -1.416) 14.697 17.463 ( -10.008 -11.279 -3.272) 15.430 17.816 ( -9.658 5.963 -6.108) 12.890 17.896 ( -13.643 -2.059 -10.918) 17.594 18.484 ( -6.891 2.321 12.025) 14.053 19.131 ( -9.702 7.920 -4.988) 13.481 19.991 ( 4.428 -21.449 1.245) 21.937 20.300 ( -4.544 -19.858 10.667) 22.995 22.424 ( 10.184 -2.999 -1.704) 10.752 22.524 ( 10.275 -3.348 1.414) 10.899 23.619 ( 29.764 -18.429 -17.548) 39.160 23.848 ( 14.603 -30.672 -14.284) 36.852 24.877 ( 2.974 12.268 9.689) 15.913 25.155 ( -1.263 13.135 8.056) 15.460 26.447 ( 2.535 7.418 -19.135) 20.679 26.624 ( -0.866 4.306 -24.986) 25.369 27.483 ( 7.008 9.281 15.868) 19.673 28.343 ( 0.262 -3.793 -3.934) 5.471 29.071 ( -15.138 -12.580 26.866) 33.304 29.168 ( -2.802 -19.796 8.749) 21.824 ======================= Grid point 138 (49/140) ======================= q-point: ( 0.38 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 14.604 2.823 8.542) 17.153 1.337 ( 9.945 7.853 2.577) 12.931 1.801 ( -7.426 5.656 -5.484) 10.826 1.875 ( -6.680 5.259 2.987) 9.011 2.064 ( -8.704 5.134 7.858) 12.801 2.192 ( -7.224 8.981 6.933) 13.450 2.408 ( 10.595 13.272 -1.037) 17.014 2.575 ( 5.839 11.323 4.285) 13.441 2.766 ( -6.555 13.725 -5.135) 16.054 3.062 ( -15.299 4.822 2.707) 16.268 3.580 ( 6.761 -2.463 -8.311) 10.993 3.705 ( 0.589 -3.846 -3.004) 4.916 15.723 ( 1.994 1.204 7.049) 7.424 15.785 ( -0.958 0.032 6.369) 6.441 16.490 ( 11.142 -1.282 -1.073) 11.267 16.651 ( -0.613 9.349 1.240) 9.451 16.932 ( -6.581 2.700 -1.061) 7.192 17.306 ( -7.326 -11.124 -3.826) 13.859 17.468 ( -22.408 -11.626 -5.593) 25.857 17.578 ( -14.707 3.281 -3.167) 15.398 18.557 ( 9.542 7.209 3.239) 12.390 18.952 ( -9.683 6.434 -5.030) 12.667 20.079 ( 5.868 -24.755 1.829) 25.507 20.267 ( -1.981 -28.534 6.131) 29.252 22.601 ( 7.967 0.124 0.218) 7.971 22.673 ( 5.028 -0.234 2.403) 5.578 24.020 ( 13.620 -21.672 -16.134) 30.257 24.086 ( 9.205 -26.605 -13.553) 31.245 24.948 ( 4.482 11.788 9.390) 15.723 25.114 ( -3.195 11.873 7.970) 14.652 26.499 ( 2.946 7.084 -19.744) 21.182 26.598 ( -1.902 5.409 -22.950) 23.655 27.660 ( 11.795 8.470 18.664) 23.647 28.210 ( -13.687 5.671 12.823) 19.594 28.941 ( 1.332 -17.196 10.862) 20.383 29.114 ( -3.769 -18.268 5.682) 19.499 ======================= Grid point 139 (50/140) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -2.519 1.280 5.985) 6.619 1.440 ( 2.519 1.280 5.985) 6.619 1.746 ( -4.920 9.339 -0.001) 10.555 1.746 ( 4.920 9.339 -0.001) 10.555 2.030 ( -6.382 3.341 5.505) 9.066 2.030 ( 6.382 3.341 5.505) 9.066 2.611 ( -9.200 12.428 -4.981) 16.245 2.611 ( 9.200 12.428 -4.981) 16.245 2.781 ( -13.685 11.586 5.685) 18.811 2.781 ( 13.685 11.586 5.685) 18.811 3.678 ( -3.406 -3.236 -5.993) 7.615 3.678 ( 3.406 -3.236 -5.993) 7.615 15.760 ( -1.726 1.693 6.652) 7.078 15.760 ( 1.726 1.693 6.652) 7.078 16.640 ( -2.844 7.387 -1.185) 8.004 16.640 ( 2.844 7.387 -1.185) 8.004 17.003 ( -16.083 -6.545 -2.661) 17.566 17.003 ( 16.083 -6.545 -2.661) 17.566 17.367 ( -6.251 -8.298 -2.514) 10.689 17.367 ( 6.251 -8.298 -2.514) 10.689 18.757 ( -10.875 6.836 -1.969) 12.995 18.757 ( 10.875 6.836 -1.969) 12.995 20.194 ( -5.556 -28.337 2.919) 29.023 20.194 ( 5.556 -28.337 2.919) 29.023 22.701 ( -2.155 1.061 1.850) 3.032 22.701 ( 2.155 1.061 1.850) 3.032 24.161 ( -1.605 -23.466 -14.252) 27.502 24.161 ( 1.605 -23.466 -14.252) 27.502 25.037 ( -4.704 11.288 8.531) 14.911 25.037 ( 4.704 11.288 8.531) 14.911 26.553 ( -2.710 6.405 -20.983) 22.105 26.553 ( 2.710 6.405 -20.983) 22.105 27.920 ( -15.386 7.973 19.400) 26.013 27.920 ( 15.386 7.973 19.400) 26.013 29.024 ( -5.507 -17.910 4.559) 19.284 29.024 ( 5.507 -17.910 4.559) 19.284 ======================= Grid point 144 (51/140) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 18.101 -3.229) 18.386 1.272 ( 0.000 17.269 6.486) 18.446 2.050 ( 0.000 9.604 17.980) 20.384 2.335 ( 0.000 7.317 -10.684) 12.950 2.389 ( 0.000 1.936 -12.706) 12.853 2.457 ( 0.000 22.085 -0.461) 22.089 2.902 ( 0.000 7.597 8.454) 11.365 3.003 ( 0.000 5.752 -8.235) 10.045 3.049 ( 0.000 6.232 11.729) 13.282 3.150 ( 0.000 -8.719 -1.965) 8.938 3.377 ( 0.000 10.923 2.320) 11.167 3.585 ( 0.000 -6.136 -1.196) 6.252 15.617 ( 0.000 -5.101 7.608) 9.160 15.719 ( 0.000 0.186 1.780) 1.789 16.293 ( 0.000 -6.570 0.019) 6.570 16.937 ( 0.000 7.305 -1.483) 7.454 17.555 ( 0.000 2.397 -1.402) 2.777 17.639 ( 0.000 -1.849 -1.744) 2.542 17.911 ( 0.000 4.477 -1.845) 4.842 18.113 ( 0.000 -1.877 -16.118) 16.227 19.015 ( 0.000 -5.589 21.692) 22.400 19.100 ( 0.000 -14.266 4.230) 14.879 19.495 ( 0.000 2.537 4.883) 5.503 21.418 ( 0.000 -6.217 -13.194) 14.585 21.523 ( 0.000 1.763 6.971) 7.191 22.131 ( 0.000 -3.424 1.366) 3.686 22.427 ( 0.000 -8.599 -8.100) 11.813 22.883 ( 0.000 -23.380 -9.036) 25.065 25.057 ( 0.000 10.500 8.645) 13.601 25.481 ( 0.000 15.624 8.174) 17.633 26.449 ( 0.000 -1.255 -9.150) 9.235 26.527 ( 0.000 -11.274 -13.356) 17.478 27.604 ( 0.000 11.007 -0.136) 11.008 28.012 ( 0.000 -9.455 -8.336) 12.605 28.802 ( 0.000 -17.627 13.545) 22.230 29.212 ( 0.000 -18.082 11.762) 21.571 ======================= Grid point 145 (52/140) ======================= q-point: ( 0.12 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -1.185 15.479 3.485) 15.910 1.291 ( 3.860 17.209 1.379) 17.691 2.102 ( 3.886 7.570 13.652) 16.087 2.233 ( -10.937 1.043 -11.930) 16.219 2.407 ( 3.729 10.053 -8.016) 13.387 2.457 ( 0.207 21.511 1.551) 21.568 2.732 ( -14.078 0.857 7.520) 15.984 2.925 ( -7.572 9.656 6.348) 13.815 3.086 ( 4.974 8.412 -7.749) 12.472 3.274 ( 6.232 -5.605 -0.839) 8.424 3.399 ( 1.489 6.754 2.998) 7.538 3.563 ( -1.058 -3.186 0.101) 3.359 15.632 ( 1.566 -4.346 7.356) 8.686 15.726 ( 0.860 0.244 2.163) 2.341 16.276 ( -1.007 -4.857 0.362) 4.974 16.891 ( -4.505 5.988 -0.232) 7.496 17.480 ( -8.859 -0.483 -5.191) 10.279 17.538 ( -9.654 0.208 -1.665) 9.799 17.959 ( 1.776 0.932 -3.916) 4.400 17.992 ( -10.026 -5.791 -9.552) 15.010 18.735 ( -15.444 3.095 12.193) 19.919 19.325 ( 10.680 -21.844 9.476) 26.097 19.437 ( -6.205 3.040 1.315) 7.033 20.617 ( -42.965 -2.422 -1.675) 43.066 22.072 ( 20.641 -4.321 0.105) 21.089 22.247 ( 11.482 -2.083 1.826) 11.811 22.753 ( 30.119 -9.331 -9.599) 32.960 23.019 ( 13.365 -22.268 -8.344) 27.278 25.073 ( 1.641 10.708 8.745) 13.922 25.471 ( -1.086 15.097 8.174) 17.202 26.461 ( 1.213 -1.426 -9.221) 9.409 26.537 ( 1.006 -10.672 -13.349) 17.121 27.615 ( 1.554 10.272 0.973) 10.434 28.075 ( 6.214 -8.982 -8.084) 13.588 28.798 ( -0.481 -17.779 12.011) 21.461 29.100 ( -11.089 -14.831 12.633) 22.417 ======================= Grid point 146 (53/140) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.377 10.366 8.381) 13.752 1.407 ( 7.135 14.574 -1.391) 16.287 2.014 ( -10.389 1.533 -8.761) 13.676 2.126 ( -2.325 6.945 4.388) 8.537 2.344 ( -13.633 2.785 9.778) 17.007 2.505 ( 3.169 10.378 -4.370) 11.697 2.587 ( 1.556 16.671 2.378) 16.912 2.766 ( -6.213 8.494 4.915) 11.615 3.113 ( -2.271 10.445 -7.509) 13.063 3.356 ( -5.485 4.501 1.936) 7.355 3.400 ( 7.305 -2.477 -2.851) 8.224 3.597 ( 3.525 -0.500 1.401) 3.826 15.673 ( 2.793 -2.283 6.348) 7.301 15.754 ( 1.913 0.067 2.556) 3.193 16.291 ( 3.307 -3.766 0.033) 5.012 16.805 ( -3.150 3.188 1.546) 4.740 17.243 ( -15.827 -0.528 -9.219) 18.324 17.303 ( -13.021 -2.657 -2.075) 13.450 17.662 ( -21.062 -12.991 -0.423) 24.750 17.976 ( -7.043 7.245 -2.907) 10.514 18.553 ( -1.992 3.348 3.858) 5.483 19.243 ( -13.271 0.574 -3.855) 13.831 19.473 ( 4.948 -24.984 3.489) 25.707 19.986 ( -21.861 -12.224 4.708) 25.485 22.391 ( 14.989 -0.055 1.691) 15.084 22.502 ( 13.696 0.669 2.951) 14.026 23.309 ( 25.196 -13.184 -9.444) 29.964 23.325 ( 17.325 -20.527 -7.165) 27.800 25.119 ( 3.262 11.244 8.975) 14.752 25.437 ( -2.594 13.931 8.265) 16.404 26.491 ( 1.906 -2.043 -9.440) 9.845 26.559 ( 1.069 -8.968 -13.033) 15.856 27.680 ( 5.676 9.031 3.535) 11.237 28.217 ( 7.772 -7.522 -6.915) 12.838 28.761 ( -5.895 -17.539 8.402) 20.321 28.857 ( -10.879 -9.847 13.802) 20.144 ======================= Grid point 147 (54/140) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 9.522 4.547 8.996) 13.866 1.509 ( 2.367 8.451 0.097) 8.777 1.898 ( -1.319 5.001 -4.892) 7.119 2.035 ( -4.844 8.615 0.657) 9.905 2.094 ( -10.928 -0.175 6.809) 12.877 2.353 ( -14.856 6.098 3.840) 16.511 2.694 ( 8.150 10.955 -6.144) 14.973 2.827 ( 7.833 14.176 4.304) 16.759 3.034 ( -4.829 11.900 -5.360) 13.916 3.223 ( -8.065 10.504 4.080) 13.858 3.534 ( 6.241 -1.864 -3.816) 7.549 3.643 ( 0.838 -1.153 -0.576) 1.537 15.734 ( 3.360 -0.448 4.814) 5.888 15.787 ( 1.235 0.522 2.988) 3.275 16.414 ( 9.818 -6.373 -2.771) 12.028 16.814 ( 3.088 5.215 -0.265) 6.066 16.938 ( -13.425 -6.229 -7.259) 16.484 17.117 ( -5.632 -5.315 -0.439) 7.757 17.254 ( -19.772 -5.428 4.334) 20.956 17.654 ( -23.949 5.120 -1.683) 24.548 18.638 ( 8.631 -0.418 -2.512) 8.999 19.008 ( -10.740 -2.598 -8.246) 13.787 19.546 ( 3.655 -26.081 2.797) 26.484 19.740 ( -7.457 -20.961 6.401) 23.150 22.635 ( 10.323 3.141 2.803) 11.148 22.708 ( 7.222 3.199 3.509) 8.643 23.612 ( 12.021 -18.580 -6.817) 23.156 23.656 ( 11.404 -15.992 -8.306) 21.326 25.194 ( 4.553 11.826 9.113) 15.608 25.373 ( -4.171 12.882 8.558) 16.018 26.528 ( 1.922 -3.150 -9.912) 10.577 26.571 ( 0.035 -6.733 -12.065) 13.817 27.834 ( 10.614 7.656 6.059) 14.422 28.281 ( -5.044 0.604 -0.016) 5.080 28.601 ( -2.643 -14.855 7.295) 16.759 28.758 ( -3.968 -15.284 6.325) 17.011 ======================= Grid point 148 (55/140) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -5.814 2.584 6.106) 8.819 1.477 ( 5.814 2.584 6.106) 8.819 1.928 ( -5.354 7.062 -1.200) 8.943 1.928 ( 5.354 7.062 -1.200) 8.943 2.096 ( -10.418 4.292 2.825) 11.617 2.096 ( 10.418 4.292 2.825) 11.617 2.844 ( -6.704 9.746 -5.869) 13.205 2.844 ( 6.704 9.746 -5.869) 13.205 3.063 ( -8.148 14.972 4.759) 17.697 3.063 ( 8.148 14.972 4.759) 17.697 3.623 ( -2.982 -1.522 -2.632) 4.259 3.623 ( 2.982 -1.522 -2.632) 4.259 15.785 ( -1.648 0.636 3.642) 4.048 15.785 ( 1.648 0.636 3.642) 4.048 16.645 ( -13.667 -8.971 -7.566) 18.015 16.645 ( 13.667 -8.971 -7.566) 18.015 16.964 ( -8.276 4.825 4.114) 10.426 16.964 ( 8.276 4.825 4.114) 10.426 17.231 ( -16.900 -4.298 -0.024) 17.438 17.231 ( 16.900 -4.298 -0.024) 17.438 18.819 ( -9.892 -2.146 -6.375) 11.962 18.819 ( 9.892 -2.146 -6.375) 11.962 19.628 ( -5.100 -25.080 4.171) 25.931 19.628 ( 5.100 -25.080 4.171) 25.931 22.757 ( -2.123 4.116 3.416) 5.755 22.757 ( 2.123 4.116 3.416) 5.755 23.746 ( -1.565 -17.326 -7.306) 18.869 23.746 ( 1.565 -17.326 -7.306) 18.869 25.285 ( -4.960 12.274 8.941) 15.975 25.285 ( 4.960 12.274 8.941) 15.975 26.559 ( -1.218 -4.709 -10.825) 11.867 26.559 ( 1.218 -4.709 -10.825) 11.867 28.068 ( -13.562 5.750 6.848) 16.245 28.068 ( 13.562 5.750 6.848) 16.245 28.666 ( -5.629 -16.013 3.102) 17.255 28.666 ( 5.629 -16.013 3.102) 17.255 ======================= Grid point 153 (56/140) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 16.705 -6.452) 17.907 1.614 ( 0.000 16.198 4.548) 16.825 2.200 ( 0.000 6.852 13.436) 15.082 2.388 ( 0.000 -1.701 -13.154) 13.263 2.413 ( 0.000 -0.184 -9.473) 9.474 2.870 ( 0.000 9.371 4.306) 10.313 2.955 ( 0.000 9.880 2.469) 10.184 2.956 ( 0.000 -10.072 0.850) 10.108 3.129 ( 0.000 5.866 -3.626) 6.896 3.308 ( 0.000 14.206 10.023) 17.386 3.427 ( 0.000 -5.758 -2.650) 6.339 3.621 ( 0.000 8.920 4.412) 9.951 15.563 ( 0.000 -0.202 0.858) 0.881 15.721 ( 0.000 -0.187 -1.615) 1.626 16.179 ( 0.000 -4.125 5.505) 6.879 17.025 ( 0.000 -1.750 -7.186) 7.397 17.517 ( 0.000 -10.661 -1.354) 10.746 17.623 ( 0.000 -0.827 -1.497) 1.710 17.800 ( 0.000 -10.496 7.938) 13.160 17.969 ( 0.000 0.909 -3.458) 3.576 18.805 ( 0.000 -12.036 8.304) 14.623 19.223 ( 0.000 7.893 -3.952) 8.827 19.573 ( 0.000 12.861 11.587) 17.311 21.241 ( 0.000 -10.974 -9.298) 14.383 21.570 ( 0.000 2.850 2.808) 4.001 22.092 ( 0.000 -0.319 3.096) 3.113 22.222 ( 0.000 -11.527 -8.766) 14.481 22.527 ( 0.000 -12.551 -3.336) 12.987 25.251 ( 0.000 8.884 6.625) 11.082 25.769 ( 0.000 12.217 7.676) 14.428 26.234 ( 0.000 -15.841 -6.257) 17.032 26.381 ( 0.000 -5.318 -1.659) 5.571 27.787 ( 0.000 6.767 -4.155) 7.940 27.880 ( 0.000 -3.371 -6.960) 7.733 28.509 ( 0.000 -10.369 9.997) 14.403 28.891 ( 0.000 -13.868 3.475) 14.297 ======================= Grid point 154 (57/140) ======================= q-point: ( 0.12 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( -5.179 14.514 1.872) 15.524 1.634 ( 2.894 16.261 -1.674) 16.601 2.231 ( -9.854 -0.698 -7.937) 12.672 2.245 ( 2.163 6.356 7.903) 10.370 2.503 ( 5.400 -0.256 -9.398) 10.841 2.661 ( -15.483 -0.198 5.025) 16.279 2.925 ( -0.983 15.472 -0.392) 15.508 3.054 ( -3.959 -0.679 -0.940) 4.126 3.158 ( 5.659 -1.070 5.171) 7.740 3.278 ( 1.853 8.966 -1.923) 9.355 3.476 ( 2.498 2.669 1.910) 4.124 3.635 ( 1.444 8.136 4.971) 9.643 15.583 ( 2.134 -0.282 1.105) 2.419 15.735 ( 1.412 0.301 -0.823) 1.662 16.176 ( -0.111 -4.301 4.451) 6.191 16.973 ( -5.662 -0.041 -4.771) 7.404 17.311 ( -16.788 -16.619 -0.879) 23.639 17.545 ( -10.696 -2.469 -2.946) 11.365 17.736 ( -5.418 -2.842 6.915) 9.234 18.037 ( 6.307 1.190 -2.698) 6.962 18.781 ( -4.355 -8.042 2.248) 9.417 19.143 ( -8.456 7.013 3.223) 11.449 19.443 ( -10.420 0.532 5.982) 12.027 20.526 ( -46.502 -6.579 -5.389) 47.274 22.017 ( 23.408 -1.040 0.906) 23.448 22.233 ( 13.821 0.704 2.995) 14.159 22.544 ( 27.394 -11.199 -7.867) 30.623 22.685 ( 15.587 -11.497 -2.925) 19.588 25.272 ( 2.183 9.176 6.721) 11.582 25.750 ( -1.946 11.935 7.609) 14.287 26.257 ( 2.304 -15.391 -6.249) 16.770 26.386 ( 0.487 -5.692 -1.769) 5.980 27.780 ( 0.395 5.685 -3.548) 6.712 27.950 ( 6.205 -3.048 -6.351) 9.387 28.505 ( -0.622 -10.354 8.901) 13.668 28.831 ( -6.128 -11.925 3.797) 13.934 ======================= Grid point 155 (58/140) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -2.131 10.892 6.696) 12.962 1.696 ( 2.195 13.401 -3.451) 14.011 2.035 ( -7.696 0.304 -5.236) 9.313 2.283 ( -0.291 7.344 2.560) 7.782 2.334 ( -16.673 -0.367 6.070) 17.747 2.638 ( 6.934 2.150 -9.414) 11.888 2.753 ( -15.046 0.686 1.559) 15.142 3.035 ( 3.142 13.253 0.026) 13.620 3.230 ( 0.501 0.345 -2.068) 2.156 3.387 ( 8.360 5.004 -1.067) 9.801 3.493 ( -0.778 7.788 3.945) 8.764 3.668 ( 1.677 6.120 4.779) 7.944 15.641 ( 3.903 -0.291 1.194) 4.092 15.770 ( 2.242 1.149 0.687) 2.612 16.186 ( 1.446 -5.846 1.172) 6.135 16.844 ( -5.460 1.249 0.472) 5.621 16.979 ( -18.244 -21.571 -2.502) 28.362 17.287 ( -13.399 -0.300 -2.719) 13.676 17.583 ( -11.908 4.535 5.816) 14.007 18.144 ( 0.826 7.266 -2.585) 7.756 18.579 ( -14.029 -0.935 -4.258) 14.691 18.989 ( -6.965 -13.503 13.159) 20.100 19.238 ( -11.687 -7.647 -8.260) 16.226 19.754 ( -30.644 -11.373 0.218) 32.687 22.419 ( 19.200 2.777 2.042) 19.507 22.539 ( 16.515 2.780 2.913) 16.999 22.993 ( 19.428 -12.441 -3.575) 23.346 23.072 ( 21.657 -10.766 -4.754) 24.648 25.332 ( 4.066 9.889 6.955) 12.755 25.697 ( -3.587 11.405 7.502) 14.114 26.313 ( 3.272 -14.093 -6.044) 15.680 26.397 ( 0.608 -6.734 -2.165) 7.099 27.824 ( 4.537 5.167 -1.683) 7.080 28.089 ( 8.090 -4.477 -5.000) 10.512 28.475 ( -2.974 -9.899 6.034) 11.968 28.681 ( -8.941 -7.904 4.523) 12.762 ======================= Grid point 156 (59/140) ======================= q-point: ( 0.38 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 4.744 6.604 8.004) 11.410 1.665 ( -4.789 6.788 -0.756) 8.341 1.989 ( 0.408 1.459 1.113) 1.880 2.055 ( -10.114 0.414 3.452) 10.695 2.245 ( -3.344 9.521 -3.296) 10.616 2.448 ( -13.932 4.591 0.837) 14.693 2.798 ( 8.514 0.344 -10.290) 13.361 3.060 ( -2.580 3.321 -5.262) 6.736 3.254 ( 3.973 12.049 1.677) 12.797 3.449 ( -3.708 11.055 5.182) 12.760 3.538 ( 6.947 3.015 0.356) 7.581 3.682 ( -0.561 4.299 3.305) 5.452 15.723 ( 4.512 0.098 0.700) 4.567 15.808 ( 1.208 1.438 1.424) 2.356 16.247 ( 5.400 -9.278 -3.092) 11.171 16.637 ( -16.177 -18.357 -6.366) 25.282 16.873 ( 9.550 1.569 5.617) 11.190 17.098 ( -6.196 1.565 -0.341) 6.400 17.302 ( -15.762 7.193 4.699) 17.951 17.814 ( -31.760 10.395 -0.320) 33.419 18.526 ( 6.173 -9.663 -3.603) 12.019 18.815 ( -9.799 -14.269 -1.104) 17.345 19.122 ( 0.854 -15.743 -2.363) 15.942 19.393 ( -11.869 -15.210 4.369) 19.782 22.720 ( 12.052 4.984 2.548) 13.289 22.789 ( 8.882 4.498 2.776) 10.335 23.304 ( 12.825 -11.981 -2.714) 17.759 23.377 ( 10.106 -11.945 -4.061) 16.165 25.420 ( 5.187 10.593 7.203) 13.820 25.618 ( -4.779 11.086 7.446) 14.184 26.369 ( 2.456 -12.189 -5.327) 13.527 26.406 ( 0.204 -8.252 -2.965) 8.771 27.951 ( 8.772 3.978 0.273) 9.636 28.233 ( 5.609 -4.273 -2.919) 7.632 28.375 ( -6.558 -7.329 3.564) 10.461 28.531 ( -6.609 -7.426 4.019) 10.723 ======================= Grid point 157 (60/140) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -7.061 4.735 5.777) 10.279 1.551 ( 7.061 4.735 5.777) 10.279 1.972 ( -2.613 -1.668 2.772) 4.158 1.972 ( 2.613 -1.668 2.772) 4.158 2.260 ( -6.027 10.766 -3.808) 12.912 2.260 ( 6.027 10.766 -3.808) 12.912 2.954 ( -7.576 0.354 -9.202) 11.924 2.954 ( 7.576 0.354 -9.202) 11.924 3.357 ( -5.755 13.496 4.918) 15.474 3.357 ( 5.755 13.496 4.918) 15.474 3.641 ( -3.848 3.209 1.721) 5.298 3.641 ( 3.848 3.209 1.721) 5.298 15.796 ( -2.644 0.910 0.842) 2.920 15.796 ( 2.644 0.910 0.842) 2.920 16.392 ( -10.014 -13.743 -5.440) 17.853 16.392 ( 10.014 -13.743 -5.440) 17.853 17.082 ( -5.371 4.792 2.225) 7.534 17.082 ( 5.371 4.792 2.225) 7.534 17.225 ( -26.514 3.960 3.547) 27.042 17.225 ( 26.514 3.960 3.547) 27.042 18.661 ( -7.327 -11.470 -4.379) 14.298 18.661 ( 7.327 -11.470 -4.379) 14.298 19.213 ( -7.667 -17.075 2.540) 18.889 19.213 ( 7.667 -17.075 2.540) 18.889 22.855 ( -1.977 5.311 2.679) 6.269 22.855 ( 1.977 5.311 2.679) 6.269 23.450 ( -2.206 -12.073 -3.153) 12.671 23.450 ( 2.206 -12.073 -3.153) 12.671 25.521 ( -5.367 10.947 7.372) 14.247 25.521 ( 5.367 10.947 7.372) 14.247 26.401 ( -0.904 -10.121 -4.142) 10.973 26.401 ( 0.904 -10.121 -4.142) 10.973 28.140 ( -10.529 1.585 1.261) 10.722 28.140 ( 10.529 1.585 1.261) 10.722 28.412 ( -6.361 -8.745 1.423) 10.907 28.412 ( 6.361 -8.745 1.423) 10.907 ======================= Grid point 162 (61/140) ======================= q-point: ( 0.00 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.000 14.051 -8.136) 16.236 1.922 ( 0.000 14.017 3.050) 14.345 2.292 ( 0.000 -7.217 -12.145) 14.128 2.326 ( 0.000 0.337 4.240) 4.253 2.381 ( 0.000 2.215 1.700) 2.792 2.747 ( 0.000 -10.338 3.086) 10.789 2.929 ( 0.000 3.488 4.112) 5.392 3.158 ( 0.000 -4.249 -0.211) 4.254 3.236 ( 0.000 10.709 -3.405) 11.238 3.367 ( 0.000 0.675 -3.704) 3.765 3.570 ( 0.000 11.102 9.704) 14.745 3.751 ( 0.000 3.097 5.808) 6.582 15.602 ( 0.000 3.592 -5.370) 6.460 15.709 ( 0.000 -0.980 -5.865) 5.947 16.151 ( 0.000 2.166 11.750) 11.948 16.720 ( 0.000 -23.370 3.161) 23.583 17.389 ( 0.000 1.388 3.813) 4.058 17.567 ( 0.000 -4.694 -0.609) 4.733 17.793 ( 0.000 3.756 3.424) 5.082 17.952 ( 0.000 -2.386 -2.722) 3.620 18.698 ( 0.000 2.070 7.367) 7.652 19.115 ( 0.000 -12.087 -2.895) 12.429 20.055 ( 0.000 27.498 2.488) 27.610 20.970 ( 0.000 -16.063 -6.685) 17.399 21.644 ( 0.000 4.714 -1.590) 4.974 21.979 ( 0.000 -11.642 -8.087) 14.175 22.118 ( 0.000 2.803 4.335) 5.162 22.331 ( 0.000 -7.636 1.073) 7.712 25.432 ( 0.000 9.331 3.796) 10.074 25.916 ( 0.000 -14.894 -2.372) 15.081 25.973 ( 0.000 8.164 7.123) 10.835 26.256 ( 0.000 -6.675 3.296) 7.445 27.863 ( 0.000 0.966 -5.355) 5.441 27.877 ( 0.000 2.229 -4.485) 5.009 28.397 ( 0.000 -0.775 5.047) 5.106 28.642 ( 0.000 -10.739 0.003) 10.739 ======================= Grid point 163 (62/140) ======================= q-point: ( 0.12 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -8.013 12.428 0.986) 14.821 1.940 ( 1.422 13.458 -3.558) 13.992 2.160 ( -9.682 -5.459 -4.804) 12.109 2.362 ( 2.069 -0.830 -1.708) 2.808 2.455 ( 4.599 1.870 0.957) 5.056 2.669 ( -8.592 -0.206 -1.775) 8.776 2.946 ( 1.349 -5.057 3.272) 6.172 3.017 ( -9.930 -3.460 2.513) 10.812 3.305 ( 4.336 9.463 -2.651) 10.741 3.404 ( 3.869 3.672 -4.208) 6.794 3.612 ( 3.219 8.628 8.413) 12.473 3.759 ( 0.792 3.188 6.239) 7.051 15.619 ( 1.821 3.489 -4.642) 6.086 15.732 ( 2.280 -0.736 -5.177) 5.705 16.134 ( -1.660 1.178 10.194) 10.396 16.666 ( -5.916 -23.585 3.520) 24.569 17.203 ( -15.669 4.671 4.509) 16.961 17.470 ( -10.105 -5.261 -1.192) 11.455 17.791 ( -0.611 5.149 3.309) 6.151 18.010 ( 6.069 -3.589 -2.355) 7.434 18.676 ( -2.650 1.076 5.513) 6.211 19.082 ( -3.797 -11.861 -3.822) 13.028 19.688 ( -33.332 19.248 3.019) 38.609 20.346 ( -46.731 -11.295 -5.950) 48.443 22.034 ( 26.281 2.803 -1.318) 26.463 22.262 ( 17.360 0.062 0.584) 17.369 22.335 ( 25.559 -6.877 -3.171) 26.658 22.502 ( 16.527 -7.393 0.793) 18.123 25.459 ( 2.749 9.575 3.867) 10.686 25.944 ( 2.352 -12.241 -1.116) 12.515 25.954 ( -1.403 5.851 5.743) 8.318 26.252 ( -0.408 -7.140 3.134) 7.808 27.859 ( 0.912 2.855 -4.220) 5.176 27.929 ( 4.174 -0.270 -4.664) 6.265 28.392 ( -0.627 -0.894 4.514) 4.644 28.612 ( -3.079 -9.577 0.185) 10.061 ======================= Grid point 164 (63/140) ======================= q-point: ( 0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -5.766 10.039 5.125) 12.660 1.889 ( -7.649 1.922 -2.820) 8.376 2.057 ( -0.527 5.084 -1.083) 5.225 2.294 ( -11.763 -1.787 1.740) 12.025 2.462 ( -2.007 7.191 -1.797) 7.679 2.612 ( 3.699 -3.055 -10.011) 11.101 2.758 ( -11.488 1.140 1.631) 11.659 3.015 ( 0.888 -8.340 -1.069) 8.455 3.392 ( 5.130 10.024 0.133) 11.261 3.499 ( 5.913 3.981 -2.390) 7.518 3.657 ( 1.123 7.679 7.016) 10.462 3.773 ( 0.450 3.102 6.300) 7.037 15.671 ( 3.672 3.192 -3.262) 5.858 15.788 ( 3.365 0.053 -3.439) 4.812 16.095 ( -2.100 -1.794 5.084) 5.786 16.495 ( -11.464 -21.101 2.945) 24.194 16.950 ( -8.385 6.930 5.339) 12.118 17.251 ( -10.937 -4.123 -0.707) 11.709 17.737 ( -6.625 9.864 3.538) 12.398 18.163 ( 9.409 -6.061 -1.293) 11.266 18.561 ( -12.893 1.602 -2.563) 13.242 18.922 ( -19.212 0.462 1.559) 19.280 19.034 ( -25.011 -6.258 0.005) 25.782 19.507 ( -36.604 -13.107 -1.285) 38.901 22.502 ( 22.123 5.285 -0.203) 22.746 22.607 ( 18.078 3.706 1.824) 18.544 22.795 ( 20.792 -7.655 -2.023) 22.248 22.871 ( 19.790 -8.893 -1.362) 21.739 25.531 ( 4.809 10.107 4.079) 11.913 25.900 ( -3.445 8.829 6.592) 11.544 26.020 ( 4.610 -14.121 -2.164) 15.011 26.240 ( -0.883 -8.317 2.544) 8.742 27.906 ( 4.202 3.433 -2.730) 6.074 28.026 ( 6.041 -2.392 -3.609) 7.432 28.366 ( -2.295 -1.107 3.158) 4.058 28.530 ( -5.488 -6.937 0.561) 8.863 ======================= Grid point 165 (64/140) ======================= q-point: ( 0.38 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.484 7.354 6.441) 9.888 1.765 ( -4.378 1.791 -0.548) 4.762 1.964 ( -9.882 -0.432 7.436) 12.375 2.076 ( -9.975 -0.967 0.649) 10.042 2.423 ( 0.277 8.370 -7.046) 10.945 2.586 ( -5.279 8.650 -3.112) 10.601 2.742 ( 6.919 -4.938 -10.271) 13.332 2.984 ( -3.981 -7.843 -6.530) 10.954 3.495 ( 5.562 9.791 2.783) 11.600 3.615 ( 6.000 3.066 1.133) 6.833 3.650 ( -1.823 8.230 5.921) 10.301 3.765 ( -1.512 2.767 5.212) 6.092 15.754 ( 4.957 3.109 -2.326) 6.297 15.846 ( 2.238 2.065 -1.549) 3.416 16.077 ( 0.663 -6.498 -1.392) 6.678 16.283 ( -10.027 -15.174 -1.021) 18.216 16.942 ( 8.269 5.171 6.247) 11.582 17.118 ( -2.093 -0.536 1.008) 2.384 17.497 ( -17.668 11.972 3.201) 21.581 17.987 ( -39.918 0.743 -1.882) 39.970 18.345 ( 8.152 -2.593 -0.615) 8.576 18.605 ( -9.087 -3.040 4.547) 10.606 18.815 ( -3.491 -15.464 -4.598) 16.507 19.070 ( -13.678 -16.799 4.168) 22.061 22.834 ( 12.659 6.264 0.456) 14.131 22.883 ( 10.126 4.754 1.109) 11.241 23.111 ( 12.369 -7.484 -1.186) 14.505 23.161 ( 10.186 -9.416 -1.941) 14.007 25.631 ( 5.575 10.464 4.492) 12.679 25.826 ( -4.430 9.621 5.953) 12.150 26.107 ( 4.324 -13.045 -1.455) 13.820 26.218 ( -1.625 -9.852 1.396) 10.083 28.015 ( 7.174 2.895 -1.141) 7.820 28.151 ( 6.930 -3.665 -1.994) 8.089 28.296 ( -5.344 -0.731 1.553) 5.613 28.414 ( -6.583 -4.845 0.671) 8.201 ======================= Grid point 166 (65/140) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -7.054 6.215 5.074) 10.683 1.664 ( 7.054 6.215 5.074) 10.683 1.904 ( -5.693 -4.677 3.771) 8.277 1.904 ( 5.693 -4.677 3.771) 8.277 2.488 ( -5.105 11.211 -6.557) 13.955 2.488 ( 5.105 11.211 -6.557) 13.955 2.878 ( -6.868 -6.859 -9.559) 13.623 2.878 ( 6.868 -6.859 -9.559) 13.623 3.591 ( -4.315 9.101 4.686) 11.109 3.591 ( 4.315 9.101 4.686) 11.109 3.712 ( -4.101 2.623 3.510) 6.002 3.712 ( 4.101 2.623 3.510) 6.002 15.840 ( -3.198 3.674 -1.276) 5.035 15.840 ( 3.198 3.674 -1.276) 5.035 16.135 ( -5.605 -11.062 -3.954) 13.016 16.135 ( 5.605 -11.062 -3.954) 13.016 17.176 ( -9.660 5.416 1.459) 11.171 17.176 ( 9.660 5.416 1.459) 11.171 17.323 ( -24.818 3.097 4.571) 25.425 17.323 ( 24.818 3.097 4.571) 25.425 18.476 ( -6.034 -3.901 0.573) 7.209 18.476 ( 6.034 -3.901 0.573) 7.209 18.871 ( -7.828 -16.990 1.540) 18.770 18.871 ( 7.828 -16.990 1.540) 18.770 22.968 ( -1.343 5.794 0.738) 5.993 22.968 ( 1.343 5.794 0.738) 5.993 23.244 ( -1.458 -8.540 -1.562) 8.803 23.244 ( 1.458 -8.540 -1.562) 8.803 25.734 ( -5.219 10.286 5.171) 12.640 25.734 ( 5.219 10.286 5.171) 12.640 26.176 ( -2.911 -11.515 -0.128) 11.878 26.176 ( 2.911 -11.515 -0.128) 11.878 28.162 ( -7.744 1.393 0.061) 7.869 28.162 ( 7.744 1.393 0.061) 7.869 28.287 ( -6.756 -4.462 -0.143) 8.097 28.287 ( 6.756 -4.462 -0.143) 8.097 ======================= Grid point 171 (66/140) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 0.000 -9.974 -8.611) 13.177 2.103 ( 0.000 9.974 -8.611) 13.177 2.180 ( 0.000 -9.726 -0.388) 9.733 2.180 ( 0.000 9.726 -0.388) 9.733 2.543 ( 0.000 -9.570 5.876) 11.230 2.543 ( 0.000 9.570 5.876) 11.230 3.034 ( 0.000 -6.408 0.833) 6.462 3.034 ( 0.000 6.408 0.833) 6.462 3.366 ( 0.000 -2.459 -3.325) 4.136 3.366 ( 0.000 2.459 -3.325) 4.136 3.735 ( 0.000 -4.682 7.718) 9.027 3.735 ( 0.000 4.682 7.718) 9.027 15.674 ( 0.000 -2.745 -8.695) 9.118 15.674 ( 0.000 2.745 -8.695) 9.118 16.312 ( 0.000 -14.520 13.417) 19.769 16.312 ( 0.000 14.520 13.417) 19.769 17.463 ( 0.000 -4.886 0.865) 4.962 17.463 ( 0.000 4.886 0.865) 4.962 17.880 ( 0.000 -4.338 -0.011) 4.338 17.880 ( 0.000 4.338 -0.011) 4.338 18.855 ( 0.000 -11.847 2.354) 12.078 18.855 ( 0.000 11.847 2.354) 12.078 20.576 ( 0.000 -22.859 -3.558) 23.135 20.576 ( 0.000 22.859 -3.558) 23.135 21.774 ( 0.000 -8.275 -5.472) 9.921 21.774 ( 0.000 8.275 -5.472) 9.921 22.201 ( 0.000 -5.275 3.760) 6.478 22.201 ( 0.000 5.275 3.760) 6.478 25.644 ( 0.000 -11.822 0.700) 11.842 25.644 ( 0.000 11.822 0.700) 11.842 26.120 ( 0.000 -6.764 5.995) 9.038 26.120 ( 0.000 6.764 5.995) 9.038 27.888 ( 0.000 -0.835 -4.382) 4.461 27.888 ( 0.000 0.835 -4.382) 4.461 28.462 ( 0.000 -6.602 0.867) 6.659 28.462 ( 0.000 6.602 0.867) 6.659 ======================= Grid point 173 (67/140) ======================= q-point: ( 0.12 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -9.928 -9.216 -0.751) 13.567 1.983 ( -9.928 9.216 -0.751) 13.567 2.207 ( 2.125 -10.279 -5.353) 11.783 2.207 ( 2.125 10.279 -5.353) 11.783 2.591 ( 2.114 -7.076 0.989) 7.451 2.591 ( 2.114 7.076 0.989) 7.451 2.932 ( -7.771 -3.308 2.813) 8.902 2.932 ( -7.771 3.308 2.813) 8.902 3.424 ( 4.705 -2.149 -3.720) 6.372 3.424 ( 4.705 2.149 -3.720) 6.372 3.750 ( 1.382 -4.028 7.839) 8.921 3.750 ( 1.382 4.028 7.839) 8.921 15.695 ( 2.103 -3.114 -8.013) 8.850 15.695 ( 2.103 3.114 -8.013) 8.850 16.273 ( -4.052 -13.392 12.288) 18.621 16.273 ( -4.052 13.392 12.288) 18.621 17.336 ( -11.789 -7.355 1.505) 13.977 17.336 ( -11.789 7.355 1.505) 13.977 17.908 ( 2.940 -5.939 0.053) 6.627 17.908 ( 2.940 5.939 0.053) 6.627 18.821 ( -3.721 -11.749 1.489) 12.414 18.821 ( -3.721 11.749 1.489) 12.414 20.063 ( -43.018 -16.619 -3.419) 46.243 20.063 ( -43.018 16.619 -3.419) 46.243 22.134 ( 27.635 -6.914 -4.266) 28.804 22.134 ( 27.635 6.914 -4.266) 28.804 22.374 ( 16.565 -5.195 3.165) 17.647 22.374 ( 16.565 5.195 3.165) 17.647 25.674 ( 3.075 -11.897 0.749) 12.310 25.674 ( 3.075 11.897 0.749) 12.311 26.107 ( -1.342 -7.189 5.808) 9.339 26.107 ( -1.342 7.189 5.808) 9.339 27.908 ( 2.203 -1.880 -3.989) 4.929 27.908 ( 2.203 1.880 -3.989) 4.929 28.450 ( -1.321 -6.010 0.834) 6.210 28.450 ( -1.321 6.010 0.834) 6.210 ======================= Grid point 175 (68/140) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -8.156 -7.683 2.630) 11.509 1.801 ( -8.156 7.683 2.630) 11.509 2.210 ( -4.434 -6.880 -1.607) 8.341 2.210 ( -4.434 6.880 -1.607) 8.341 2.557 ( -2.856 -2.625 -6.772) 7.804 2.557 ( -2.856 2.625 -6.772) 7.804 2.844 ( -1.849 -7.365 1.367) 7.716 2.844 ( -1.849 7.365 1.367) 7.716 3.519 ( 5.377 -2.392 -1.744) 6.138 3.519 ( 5.377 2.392 -1.744) 6.138 3.773 ( 0.682 -3.179 7.309) 8.000 3.773 ( 0.682 3.179 7.309) 8.000 15.750 ( 3.738 -3.665 -6.416) 8.281 15.750 ( 3.738 3.665 -6.416) 8.281 16.170 ( -6.267 -10.018 8.036) 14.290 16.170 ( -6.267 10.018 8.036) 14.290 17.116 ( -9.039 -8.448 3.016) 12.735 17.116 ( -9.039 8.448 3.016) 12.735 17.964 ( 1.013 -11.711 1.174) 11.813 17.964 ( 1.013 11.711 1.174) 11.813 18.702 ( -9.727 -11.769 -2.784) 15.520 18.702 ( -9.727 11.769 -2.784) 15.520 19.225 ( -40.359 -14.206 1.060) 42.799 19.225 ( -40.359 14.206 1.060) 42.799 22.622 ( 22.661 -5.455 -2.588) 23.451 22.622 ( 22.661 5.455 -2.588) 23.451 22.728 ( 18.481 -4.267 1.559) 19.031 22.728 ( 18.481 4.267 1.559) 19.031 25.753 ( 5.085 -11.958 0.961) 13.030 25.753 ( 5.085 11.958 0.961) 13.030 26.071 ( -2.342 -8.258 5.204) 10.038 26.071 ( -2.342 8.258 5.204) 10.038 27.972 ( 4.610 -3.025 -2.922) 6.240 27.972 ( 4.610 3.025 -2.922) 6.240 28.409 ( -3.178 -4.608 0.702) 5.641 28.409 ( -3.178 4.608 0.702) 5.641 ======================= Grid point 177 (69/140) ======================= q-point: ( 0.38 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -0.543 -5.750 3.973) 7.011 1.712 ( -0.543 5.750 3.973) 7.011 2.016 ( -13.458 -4.096 3.446) 14.483 2.016 ( -13.458 4.096 3.446) 14.483 2.590 ( 5.245 -7.660 -9.879) 13.557 2.590 ( 5.245 7.660 -9.879) 13.557 2.798 ( -3.686 -9.718 -4.463) 11.311 2.798 ( -3.686 9.718 -4.463) 11.311 3.623 ( 5.432 -2.742 1.596) 6.291 3.623 ( 5.432 2.742 1.596) 6.291 3.766 ( -1.548 -2.917 5.976) 6.828 3.766 ( -1.548 2.917 5.976) 6.828 15.836 ( 5.444 -3.850 -4.879) 8.262 15.836 ( 5.444 3.850 -4.879) 8.262 16.058 ( -5.534 -6.073 1.782) 8.407 16.058 ( -5.534 6.073 1.782) 8.407 17.057 ( 3.929 -5.187 4.227) 7.760 17.057 ( 3.929 5.187 4.227) 7.760 17.779 ( -23.746 -15.001 0.746) 28.097 17.779 ( -23.746 15.001 0.746) 28.097 18.500 ( -4.233 -13.043 -3.851) 14.243 18.500 ( -4.233 13.043 -3.851) 14.243 18.744 ( -13.004 -13.480 6.520) 19.833 18.744 ( -13.004 13.480 6.520) 19.833 22.960 ( 12.763 -3.134 -1.529) 13.231 22.960 ( 12.763 3.134 -1.529) 13.231 23.006 ( 10.138 -2.863 0.173) 10.536 23.006 ( 10.138 2.863 0.173) 10.536 25.854 ( 5.358 -11.661 1.566) 12.929 25.854 ( 5.358 11.661 1.566) 12.929 26.019 ( -3.245 -9.592 4.115) 10.931 26.019 ( -3.245 9.592 4.115) 10.931 28.079 ( 6.581 -3.401 -1.549) 7.569 28.079 ( 6.581 3.401 -1.549) 7.569 28.328 ( -5.397 -3.366 0.358) 6.371 28.328 ( -5.397 3.366 0.358) 6.371 ======================= Grid point 179 (70/140) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -8.062 -5.851 4.355) 10.872 1.792 ( 0.411 -4.246 4.355) 6.096 1.792 ( -0.411 4.246 4.355) 6.096 1.792 ( 8.062 5.851 4.355) 10.872 2.704 ( -5.855 -9.863 -8.280) 14.146 2.704 ( 5.448 -9.805 -8.280) 13.942 2.704 ( -5.448 9.805 -8.280) 13.942 2.704 ( 5.855 9.863 -8.280) 14.146 3.714 ( -3.953 -2.889 4.156) 6.422 3.714 ( 3.943 -2.886 4.156) 6.415 3.714 ( -3.943 2.886 4.156) 6.415 3.714 ( 3.953 2.889 4.156) 6.422 15.950 ( -4.805 -6.959 -2.825) 8.916 15.950 ( 1.151 -6.556 -2.825) 7.231 15.950 ( -1.151 6.556 -2.825) 7.231 15.950 ( 4.805 6.959 -2.825) 8.916 17.296 ( -21.005 -4.761 2.636) 21.698 17.296 ( -19.510 2.745 2.636) 19.878 17.296 ( 19.510 -2.745 2.636) 19.878 17.296 ( 21.005 4.761 2.636) 21.698 18.562 ( -7.159 -11.583 2.564) 13.856 18.562 ( 6.331 -11.462 2.564) 13.343 18.562 ( -6.331 11.462 2.564) 13.343 18.562 ( 7.159 11.583 2.564) 13.856 23.092 ( -0.466 -6.595 -0.771) 6.656 23.092 ( 0.272 -6.592 -0.771) 6.643 23.092 ( -0.272 6.592 -0.771) 6.643 23.092 ( 0.466 6.595 -0.771) 6.656 25.947 ( -4.387 -10.844 2.727) 12.011 25.947 ( 4.381 -10.844 2.727) 12.009 25.947 ( -4.381 10.844 2.727) 12.009 25.947 ( 4.387 10.844 2.727) 12.011 28.210 ( -6.868 -3.219 -0.369) 7.594 28.210 ( -2.664 0.586 -0.369) 2.752 28.210 ( 2.664 -0.586 -0.369) 2.752 28.210 ( 6.868 3.219 -0.369) 7.594 ======================= Grid point 234 (71/140) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 0.000 19.158) 19.158 0.908 ( 0.000 0.000 21.090) 21.090 1.496 ( 0.000 0.000 23.378) 23.378 1.580 ( 0.000 0.000 -11.759) 11.759 1.915 ( 0.000 0.000 -10.306) 10.306 2.263 ( 0.000 0.000 5.174) 5.174 2.500 ( 0.000 0.000 -4.835) 4.835 2.557 ( 0.000 0.000 19.579) 19.579 2.790 ( 0.000 0.000 -21.087) 21.087 3.282 ( 0.000 0.000 -11.170) 11.170 3.397 ( 0.000 0.000 12.377) 12.377 3.766 ( 0.000 0.000 -4.199) 4.199 15.894 ( 0.000 0.000 6.820) 6.820 16.329 ( 0.000 0.000 -11.637) 11.637 16.666 ( 0.000 0.000 3.910) 3.910 16.824 ( 0.000 0.000 -3.123) 3.123 17.212 ( 0.000 0.000 12.170) 12.170 17.640 ( 0.000 0.000 2.070) 2.070 17.668 ( 0.000 0.000 0.628) 0.628 17.794 ( 0.000 0.000 -11.887) 11.887 19.219 ( 0.000 0.000 3.653) 3.653 19.268 ( 0.000 0.000 3.339) 3.339 20.324 ( 0.000 0.000 7.109) 7.109 20.725 ( 0.000 0.000 -7.675) 7.675 21.950 ( 0.000 0.000 24.727) 24.727 22.417 ( 0.000 0.000 5.808) 5.808 22.568 ( 0.000 0.000 -8.980) 8.980 23.803 ( 0.000 0.000 -47.948) 47.948 24.743 ( 0.000 0.000 15.184) 15.184 25.095 ( 0.000 0.000 14.353) 14.353 25.415 ( 0.000 0.000 -13.082) 13.082 25.730 ( 0.000 0.000 -12.367) 12.367 27.664 ( 0.000 0.000 20.788) 20.788 28.308 ( 0.000 0.000 -11.183) 11.183 30.031 ( 0.000 0.000 20.180) 20.180 30.800 ( 0.000 0.000 -13.523) 13.523 ======================= Grid point 235 (72/140) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.581 0.000 18.570) 18.637 0.970 ( 7.766 0.000 17.651) 19.284 1.576 ( 4.999 0.000 9.683) 10.897 1.622 ( 4.316 0.000 -11.301) 12.097 1.885 ( 0.159 0.000 2.550) 2.555 2.225 ( -3.958 0.000 5.401) 6.696 2.474 ( -2.807 0.000 -5.056) 5.783 2.495 ( -5.937 0.000 18.087) 19.037 2.895 ( 8.976 0.000 -19.516) 21.481 3.084 ( -14.024 0.000 -0.381) 14.029 3.480 ( 1.235 0.000 0.938) 1.550 3.719 ( -3.699 0.000 -4.034) 5.473 15.856 ( -3.174 0.000 6.678) 7.394 16.216 ( -9.287 0.000 -6.765) 11.490 16.635 ( -2.923 0.000 4.532) 5.393 16.801 ( -2.557 0.000 -1.281) 2.860 17.226 ( 1.645 0.000 9.559) 9.700 17.486 ( -15.682 0.000 10.790) 19.035 17.678 ( 0.129 0.000 -1.687) 1.692 17.772 ( -2.342 0.000 -11.762) 11.993 18.913 ( -20.061 0.000 6.665) 21.139 19.127 ( -14.750 0.000 -1.463) 14.822 20.414 ( 9.356 0.000 11.455) 14.790 20.920 ( 12.866 0.000 -0.768) 12.889 22.260 ( 20.373 0.000 -3.161) 20.617 22.416 ( 2.746 0.000 1.040) 2.936 22.831 ( 27.962 0.000 -7.444) 28.936 23.913 ( 10.819 0.000 -46.422) 47.666 24.753 ( 1.014 0.000 14.958) 14.992 25.060 ( -3.189 0.000 13.003) 13.388 25.455 ( 3.684 0.000 -11.660) 12.228 25.728 ( -0.262 0.000 -12.188) 12.191 27.719 ( 5.782 0.000 21.316) 22.087 28.346 ( 3.749 0.000 -9.521) 10.233 29.982 ( -4.964 0.000 17.917) 18.592 30.536 ( -24.423 0.000 -2.077) 24.511 ======================= Grid point 236 (73/140) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 10.573 0.000 11.397) 15.546 1.165 ( 12.276 0.000 14.637) 19.103 1.581 ( -2.287 0.000 -10.909) 11.146 1.732 ( 6.887 0.000 -9.766) 11.950 2.024 ( 12.178 0.000 23.075) 26.092 2.119 ( -7.045 0.000 5.725) 9.078 2.346 ( -9.373 0.000 16.223) 18.736 2.396 ( -5.441 0.000 -5.671) 7.858 2.776 ( -15.615 0.000 2.362) 15.792 3.117 ( 11.551 0.000 -19.056) 22.284 3.365 ( -12.202 0.000 2.072) 12.377 3.678 ( -1.405 0.000 -7.091) 7.229 15.816 ( -0.185 0.000 6.964) 6.967 16.079 ( -3.958 0.000 0.141) 3.961 16.574 ( -3.086 0.000 5.907) 6.665 16.727 ( -5.062 0.000 2.622) 5.701 17.126 ( -19.760 0.000 13.339) 23.841 17.279 ( 3.919 0.000 3.624) 5.338 17.601 ( -10.574 0.000 -9.344) 14.111 17.707 ( -4.501 0.000 -11.164) 12.037 18.600 ( -10.823 0.000 9.787) 14.592 18.897 ( -8.952 0.000 -3.440) 9.590 20.607 ( 10.432 0.000 12.621) 16.374 21.098 ( 5.295 0.000 3.904) 6.578 22.457 ( 6.830 0.000 -1.542) 7.002 22.589 ( 10.500 0.000 -4.943) 11.605 23.464 ( 32.833 0.000 -28.139) 43.241 24.150 ( 12.281 0.000 -44.401) 46.068 24.780 ( 1.804 0.000 14.378) 14.491 24.992 ( -3.726 0.000 12.053) 12.616 25.534 ( 4.338 0.000 -10.508) 11.369 25.719 ( -0.673 0.000 -11.742) 11.761 27.878 ( 10.822 0.000 22.441) 24.914 28.431 ( 4.456 0.000 -3.845) 5.886 29.857 ( -7.828 0.000 12.616) 14.848 30.040 ( -24.755 0.000 10.952) 27.069 ======================= Grid point 237 (74/140) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 14.324 0.000 6.183) 15.601 1.413 ( 13.619 0.000 11.719) 17.967 1.568 ( 0.521 0.000 -6.767) 6.787 1.825 ( -1.296 0.000 -0.760) 1.503 2.009 ( -0.460 0.000 -0.637) 0.786 2.113 ( -6.225 0.000 13.423) 14.797 2.257 ( -1.299 0.000 13.721) 13.783 2.272 ( -7.566 0.000 -6.527) 9.992 2.564 ( -0.455 0.000 8.485) 8.497 3.084 ( -16.456 0.000 7.560) 18.110 3.330 ( 10.638 0.000 -17.455) 20.441 3.626 ( -4.451 0.000 -11.315) 12.159 15.860 ( 4.761 0.000 9.133) 10.300 16.054 ( -0.746 0.000 7.921) 7.956 16.534 ( -0.767 0.000 7.035) 7.076 16.627 ( -5.085 0.000 5.721) 7.654 16.842 ( -7.452 0.000 1.160) 7.541 17.279 ( -21.115 0.000 -13.559) 25.094 17.371 ( 5.702 0.000 -2.225) 6.120 17.606 ( -6.018 0.000 -9.611) 11.340 18.536 ( 2.497 0.000 9.761) 10.075 18.756 ( -6.762 0.000 -0.496) 6.780 20.803 ( 10.355 0.000 10.195) 14.531 21.111 ( -3.560 0.000 4.643) 5.850 22.603 ( 7.973 0.000 0.875) 8.020 22.726 ( 3.644 0.000 -0.910) 3.756 23.974 ( 20.987 0.000 -38.359) 43.724 24.309 ( 3.337 0.000 -43.441) 43.569 24.820 ( 2.345 0.000 13.636) 13.837 24.925 ( -3.308 0.000 12.239) 12.678 25.609 ( 3.549 0.000 -10.404) 10.993 25.700 ( -1.367 0.000 -11.210) 11.293 28.111 ( 13.311 0.000 22.673) 26.292 28.469 ( -1.672 0.000 7.348) 7.536 29.684 ( -11.453 0.000 11.366) 16.135 29.708 ( -7.748 0.000 6.666) 10.221 ======================= Grid point 238 (75/140) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -9.163 0.000 2.582) 9.520 1.504 ( 9.163 0.000 2.582) 9.520 1.662 ( -12.302 0.000 8.837) 15.147 1.662 ( 12.302 0.000 8.837) 15.147 2.106 ( -7.563 0.000 5.579) 9.399 2.106 ( 7.563 0.000 5.579) 9.399 2.119 ( -8.309 0.000 -7.114) 10.938 2.119 ( 8.309 0.000 -7.114) 10.938 2.771 ( -16.098 0.000 13.309) 20.887 2.771 ( 16.098 0.000 13.309) 20.887 3.508 ( -7.988 0.000 -14.878) 16.887 3.508 ( 7.988 0.000 -14.878) 16.887 15.979 ( -6.737 0.000 12.460) 14.165 15.979 ( 6.737 0.000 12.460) 14.165 16.551 ( -2.602 0.000 7.132) 7.592 16.551 ( 2.602 0.000 7.132) 7.592 16.917 ( -14.316 0.000 -11.245) 18.204 16.917 ( 14.316 0.000 -11.245) 18.204 17.487 ( -6.456 0.000 -6.688) 9.295 17.487 ( 6.456 0.000 -6.688) 9.295 18.631 ( -6.422 0.000 4.845) 8.044 18.631 ( 6.422 0.000 4.845) 8.044 20.988 ( -8.800 0.000 6.748) 11.089 20.988 ( 8.800 0.000 6.748) 11.089 22.722 ( -3.835 0.000 1.438) 4.096 22.722 ( 3.835 0.000 1.438) 4.096 24.256 ( -8.951 0.000 -41.961) 42.905 24.256 ( 8.951 0.000 -41.961) 42.905 24.868 ( -2.798 0.000 12.878) 13.179 24.868 ( 2.798 0.000 12.878) 13.179 25.665 ( -2.386 0.000 -10.729) 10.991 25.665 ( 2.386 0.000 -10.729) 10.991 28.347 ( -10.643 0.000 18.734) 21.546 28.347 ( 10.643 0.000 18.734) 21.546 29.605 ( -2.057 0.000 5.898) 6.246 29.605 ( 2.057 0.000 5.898) 6.246 ======================= Grid point 243 (76/140) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 4.126 19.710) 20.138 0.985 ( 0.000 7.333 18.661) 20.050 1.639 ( 0.000 13.696 15.493) 20.679 1.679 ( 0.000 8.903 -11.885) 14.850 1.938 ( 0.000 2.694 -8.388) 8.810 2.370 ( 0.000 7.713 8.469) 11.454 2.543 ( 0.000 3.704 -8.753) 9.504 2.579 ( 0.000 3.920 16.791) 17.242 2.860 ( 0.000 7.087 -15.608) 17.142 3.255 ( 0.000 -2.569 -10.641) 10.947 3.377 ( 0.000 -1.953 12.085) 12.242 3.737 ( 0.000 -2.836 -4.136) 5.015 15.874 ( 0.000 -1.699 7.275) 7.471 16.300 ( 0.000 -3.658 -10.525) 11.143 16.591 ( 0.000 -17.077 9.443) 19.514 16.711 ( 0.000 3.857 2.178) 4.429 17.288 ( 0.000 6.746 7.642) 10.194 17.663 ( 0.000 2.359 1.791) 2.962 17.692 ( 0.000 -0.657 -2.993) 3.064 17.758 ( 0.000 -0.779 -7.178) 7.221 19.270 ( 0.000 3.741 1.380) 3.987 19.304 ( 0.000 3.133 2.061) 3.750 20.203 ( 0.000 -11.145 11.352) 15.908 20.840 ( 0.000 8.643 -16.596) 18.711 21.909 ( 0.000 -3.710 23.001) 23.298 22.363 ( 0.000 -4.663 5.105) 6.914 22.519 ( 0.000 -4.516 -8.842) 9.928 23.513 ( 0.000 -23.463 -38.345) 44.954 24.866 ( 0.000 10.857 16.116) 19.432 25.182 ( 0.000 8.299 14.279) 16.515 25.663 ( 0.000 18.302 -19.280) 26.583 25.866 ( 0.000 11.832 -16.733) 20.494 27.651 ( 0.000 -1.242 18.126) 18.168 28.230 ( 0.000 -7.309 -10.540) 12.826 29.894 ( 0.000 -12.998 19.084) 23.090 30.518 ( 0.000 -24.583 -5.258) 25.139 ======================= Grid point 244 (77/140) ======================= q-point: ( 0.12 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 1.138 6.436 16.552) 17.796 1.023 ( 7.389 4.623 18.172) 20.154 1.681 ( 1.094 9.349 -1.083) 9.475 1.720 ( 3.663 8.902 -11.227) 14.789 1.923 ( 2.429 4.971 7.593) 9.395 2.334 ( -3.614 7.912 9.092) 12.583 2.511 ( -5.059 3.813 10.895) 12.603 2.552 ( -1.801 6.379 -2.511) 7.088 2.933 ( 6.003 4.010 -15.602) 17.191 3.064 ( -12.654 -1.698 -1.121) 12.817 3.460 ( 1.534 -1.888 1.234) 2.727 3.692 ( -3.502 -2.602 -3.880) 5.838 15.848 ( -2.128 -0.724 7.077) 7.425 16.203 ( -8.112 -2.161 -5.585) 10.083 16.569 ( -2.064 -14.598 9.069) 17.309 16.688 ( -2.349 2.752 2.703) 4.516 17.245 ( -4.195 2.911 8.307) 9.751 17.599 ( -6.680 4.809 0.138) 8.232 17.702 ( -1.846 -1.204 -6.504) 6.867 17.738 ( -1.519 1.736 -5.424) 5.894 18.989 ( -21.371 5.639 5.075) 22.678 19.151 ( -13.934 2.679 -1.252) 14.244 20.321 ( 8.521 -9.281 11.375) 16.975 20.829 ( 2.507 -7.576 -1.122) 8.058 22.229 ( 19.255 -2.675 0.211) 19.442 22.388 ( 4.972 -2.400 1.398) 5.695 22.776 ( 27.345 -4.866 -8.522) 29.052 23.629 ( 11.371 -22.696 -36.330) 44.320 24.878 ( 1.224 10.914 15.865) 19.296 25.167 ( -1.559 9.302 13.436) 16.415 25.686 ( 2.328 17.414 -18.553) 25.551 25.865 ( -0.104 12.004 -16.668) 20.541 27.704 ( 5.604 -1.416 18.776) 19.645 28.274 ( 4.458 -6.695 -9.231) 12.244 29.848 ( -4.725 -12.769 16.918) 21.716 30.304 ( -20.353 -20.734 2.153) 29.133 ======================= Grid point 245 (78/140) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 8.895 4.610 10.410) 14.448 1.214 ( 12.099 3.964 15.129) 19.773 1.621 ( -4.149 3.808 -12.257) 13.489 1.824 ( 6.541 8.229 -9.897) 14.438 2.060 ( 7.149 5.668 16.744) 19.068 2.258 ( -2.675 10.129 12.168) 16.057 2.365 ( -9.405 2.977 13.780) 16.947 2.493 ( -4.665 8.861 -5.976) 11.661 2.761 ( -14.683 -1.267 2.148) 14.893 3.133 ( 10.570 1.824 -17.231) 20.296 3.356 ( -11.319 -0.760 2.219) 11.559 3.655 ( -1.099 -2.087 -6.666) 7.071 15.825 ( 0.376 0.667 7.109) 7.150 16.076 ( -4.333 -1.025 1.345) 4.651 16.529 ( -1.713 -9.696 7.059) 12.115 16.631 ( -3.269 1.546 3.535) 5.057 17.123 ( -9.630 -0.383 9.296) 13.390 17.427 ( -8.815 6.670 -4.248) 11.842 17.602 ( -9.588 0.389 -7.351) 12.088 17.661 ( -7.171 -1.673 -9.565) 12.071 18.653 ( -11.252 4.117 9.243) 15.132 18.925 ( -9.086 2.904 -3.639) 10.209 20.470 ( 7.719 -12.798 11.663) 18.958 20.902 ( 2.843 -17.999 2.999) 18.467 22.445 ( 8.698 -0.683 0.569) 8.743 22.569 ( 10.521 -1.229 -1.693) 10.727 23.378 ( 30.596 -7.238 -22.672) 38.762 23.882 ( 13.486 -20.751 -33.125) 41.349 24.911 ( 2.250 11.091 14.972) 18.768 25.127 ( -2.526 11.011 11.972) 16.460 25.741 ( 3.180 15.817 -17.278) 23.640 25.862 ( -0.280 12.515 -16.483) 20.698 27.859 ( 10.641 -1.776 20.204) 22.903 28.378 ( 5.697 -4.986 -4.515) 8.814 29.727 ( -7.635 -12.380 11.667) 18.646 29.873 ( -22.468 -15.387 11.491) 29.557 ======================= Grid point 246 (79/140) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 13.202 2.152 5.297) 14.386 1.455 ( 12.675 2.766 10.762) 16.856 1.588 ( 0.500 2.978 -5.285) 6.087 1.892 ( -3.228 5.388 0.872) 6.342 2.087 ( 1.603 6.216 2.188) 6.782 2.149 ( -7.912 4.886 7.644) 12.038 2.288 ( -5.623 3.459 9.585) 11.639 2.390 ( -6.496 9.720 -5.593) 12.960 2.596 ( 3.466 3.832 10.017) 11.271 3.097 ( -15.025 1.508 7.409) 16.821 3.332 ( 10.020 0.344 -16.171) 19.027 3.610 ( -4.079 -1.446 -10.673) 11.517 15.870 ( 4.180 0.726 8.731) 9.708 16.031 ( -1.729 -2.322 8.380) 8.866 16.529 ( 2.179 -3.710 2.246) 4.854 16.580 ( -1.848 1.546 3.689) 4.407 16.916 ( -8.897 3.662 3.612) 10.277 17.251 ( -16.801 -2.329 -11.927) 20.735 17.394 ( -3.536 2.084 -4.186) 5.863 17.527 ( -6.599 -6.696 -7.657) 12.125 18.583 ( 2.050 3.707 7.986) 9.040 18.786 ( -6.453 2.610 -1.780) 7.185 20.624 ( 8.610 -16.778 8.976) 20.886 20.895 ( -3.581 -20.206 3.252) 20.777 22.612 ( 8.338 1.245 2.612) 8.826 22.716 ( 4.463 -0.177 1.024) 4.583 23.842 ( 18.347 -10.587 -28.929) 35.855 24.073 ( 5.613 -17.770 -31.323) 36.447 24.960 ( 2.877 11.411 13.313) 17.768 25.075 ( -2.984 11.921 11.184) 16.616 25.796 ( 2.556 14.644 -16.374) 22.115 25.853 ( -0.667 13.244 -16.217) 20.949 28.090 ( 13.352 -1.927 20.795) 24.788 28.441 ( -0.610 -2.712 5.772) 6.406 29.540 ( -11.135 -13.718 10.303) 20.453 29.578 ( -7.767 -12.146 6.796) 15.939 ======================= Grid point 247 (80/140) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -8.296 0.395 1.741) 8.486 1.503 ( 8.296 0.395 1.741) 8.486 1.722 ( -12.036 5.200 9.056) 15.935 1.722 ( 12.036 5.200 9.056) 15.935 2.102 ( -5.580 1.256 4.424) 7.231 2.102 ( 5.580 1.256 4.424) 7.231 2.242 ( -7.468 9.621 -6.350) 13.735 2.242 ( 7.468 9.621 -6.350) 13.735 2.812 ( -14.763 4.286 12.677) 19.926 2.812 ( 14.763 4.286 12.677) 19.926 3.500 ( -7.528 -0.665 -13.962) 15.876 3.500 ( 7.528 -0.665 -13.962) 15.876 15.966 ( -5.171 -1.233 11.419) 12.595 15.966 ( 5.171 -1.233 11.419) 12.595 16.566 ( -0.336 1.061 2.631) 2.857 16.566 ( 0.336 1.061 2.631) 2.857 16.932 ( -11.964 1.302 -7.579) 14.222 16.932 ( 11.964 1.302 -7.579) 14.222 17.421 ( -4.192 -5.762 -5.669) 9.105 17.421 ( 4.192 -5.762 -5.669) 9.105 18.668 ( -5.943 3.076 2.920) 7.301 18.668 ( 5.943 3.076 2.920) 7.301 20.783 ( -7.778 -19.274 5.400) 21.475 20.783 ( 7.778 -19.274 5.400) 21.475 22.727 ( -3.179 1.052 2.895) 4.426 22.727 ( 3.179 1.052 2.895) 4.426 24.071 ( -6.033 -14.196 -30.449) 34.133 24.071 ( 6.033 -14.196 -30.449) 34.133 25.017 ( -3.085 11.862 11.681) 16.931 25.017 ( 3.085 11.862 11.681) 16.931 25.834 ( -1.457 13.925 -16.062) 21.307 25.834 ( 1.457 13.925 -16.062) 21.307 28.328 ( -10.643 -1.777 17.118) 20.235 28.328 ( 10.643 -1.777 17.118) 20.235 29.469 ( -2.557 -12.904 5.283) 14.176 29.469 ( 2.557 -12.904 5.283) 14.176 ======================= Grid point 252 (81/140) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 7.501 16.406) 18.039 1.186 ( 0.000 11.902 13.723) 18.165 1.887 ( 0.000 10.058 -13.370) 16.731 1.943 ( 0.000 9.949 -13.174) 16.509 2.092 ( 0.000 17.111 12.476) 21.176 2.448 ( 0.000 0.766 15.792) 15.811 2.642 ( 0.000 6.329 -11.820) 13.408 2.795 ( 0.000 15.478 9.292) 18.053 3.062 ( 0.000 10.462 -8.752) 13.640 3.194 ( 0.000 -1.599 -7.605) 7.771 3.323 ( 0.000 -3.151 11.183) 11.618 3.654 ( 0.000 -5.161 -3.900) 6.469 15.835 ( 0.000 -2.084 6.787) 7.099 16.099 ( 0.000 -14.950 5.287) 15.857 16.369 ( 0.000 -4.329 4.913) 6.548 16.793 ( 0.000 3.628 -2.417) 4.359 17.431 ( 0.000 5.816 -0.455) 5.834 17.626 ( 0.000 -3.416 -5.342) 6.341 17.748 ( 0.000 6.172 -1.397) 6.328 17.800 ( 0.000 3.097 -1.927) 3.648 19.311 ( 0.000 -0.919 1.217) 1.525 19.359 ( 0.000 0.920 -0.119) 0.928 19.943 ( 0.000 -11.898 22.307) 25.282 20.982 ( 0.000 4.309 -24.169) 24.550 21.820 ( 0.000 -4.604 18.104) 18.681 22.261 ( 0.000 -4.689 4.420) 6.443 22.397 ( 0.000 -7.268 -9.019) 11.583 23.015 ( 0.000 -23.287 -25.018) 34.179 25.115 ( 0.000 12.161 17.140) 21.015 25.412 ( 0.000 13.812 13.567) 19.361 26.000 ( 0.000 13.922 -18.891) 23.467 26.101 ( 0.000 8.703 -21.367) 23.071 27.625 ( 0.000 -0.828 11.305) 11.335 28.040 ( 0.000 -10.452 -8.846) 13.693 29.540 ( 0.000 -20.687 16.505) 26.464 29.946 ( 0.000 -29.259 2.899) 29.402 ======================= Grid point 253 (82/140) ======================= q-point: ( 0.12 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 6.226 7.490 14.419) 17.400 1.175 ( 0.307 10.873 13.683) 17.480 1.855 ( -6.826 6.434 -14.633) 17.382 1.930 ( 2.904 10.392 -12.669) 16.641 2.162 ( 6.634 18.159 13.444) 23.548 2.421 ( -2.200 1.883 16.603) 16.854 2.679 ( 1.236 8.642 -8.051) 11.876 2.734 ( -5.514 12.383 5.522) 14.637 3.004 ( -13.579 -0.569 1.382) 13.661 3.093 ( 3.527 8.471 -9.906) 13.503 3.414 ( 2.561 -2.114 2.096) 3.927 3.619 ( -2.521 -4.266 -3.341) 5.977 15.828 ( -0.442 -1.274 6.684) 6.819 16.062 ( -3.481 -11.701 4.825) 13.126 16.361 ( -0.371 -4.464 6.232) 7.675 16.767 ( -2.595 3.827 -2.327) 5.176 17.323 ( -9.877 3.876 0.581) 10.626 17.547 ( -8.055 -5.502 -5.677) 11.286 17.752 ( -0.917 4.747 -3.646) 6.056 17.815 ( 0.114 3.903 -4.111) 5.669 19.038 ( -20.645 -1.292 7.004) 21.840 19.259 ( -11.820 6.617 -3.238) 13.928 20.049 ( 6.675 -16.295 15.537) 23.484 20.668 ( -18.247 -7.734 -4.682) 20.364 22.169 ( 19.583 -2.955 3.771) 20.161 22.337 ( 8.966 -2.312 2.240) 9.526 22.659 ( 26.959 -6.275 -9.773) 29.354 23.154 ( 13.578 -22.042 -23.060) 34.669 25.128 ( 1.297 12.236 16.950) 20.946 25.407 ( -0.646 13.811 13.169) 19.094 26.012 ( 1.265 13.630 -18.659) 23.141 26.105 ( 0.442 9.044 -21.251) 23.099 27.673 ( 5.097 -1.184 12.209) 13.284 28.099 ( 5.908 -9.809 -8.281) 14.132 29.499 ( -4.236 -20.417 14.626) 25.470 29.804 ( -13.905 -26.187 5.903) 30.231 ======================= Grid point 254 (83/140) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 5.619 9.324 7.954) 13.482 1.304 ( 10.581 5.048 13.891) 18.177 1.720 ( -5.520 5.482 -10.480) 13.052 2.012 ( 4.071 8.810 -9.277) 13.426 2.238 ( -0.665 9.388 8.222) 12.497 2.430 ( 3.878 9.858 16.498) 19.606 2.523 ( -13.371 8.634 7.898) 17.768 2.695 ( -3.428 6.566 -9.189) 11.803 2.766 ( -9.388 6.550 3.810) 12.065 3.201 ( 7.475 4.825 -12.266) 15.153 3.349 ( -8.052 0.760 2.961) 8.613 3.603 ( -0.041 -2.576 -5.177) 5.783 15.833 ( 1.266 -0.119 6.515) 6.638 15.996 ( -2.936 -7.098 5.503) 9.449 16.375 ( 2.216 -4.161 4.574) 6.569 16.705 ( -3.628 4.082 -2.389) 5.961 17.114 ( -11.221 -0.710 1.776) 11.383 17.360 ( -10.429 -7.869 -6.031) 14.389 17.651 ( -11.048 1.200 -5.691) 12.486 17.729 ( -10.221 7.420 -6.173) 14.058 18.712 ( -10.880 0.729 8.993) 14.134 19.011 ( -11.939 4.864 -5.803) 14.138 20.127 ( 2.455 -20.271 10.517) 22.968 20.459 ( -5.672 -22.987 2.306) 23.789 22.446 ( 12.668 0.821 4.292) 13.400 22.559 ( 12.175 0.301 2.072) 12.353 23.219 ( 27.416 -7.785 -15.826) 32.599 23.458 ( 16.712 -19.361 -19.950) 32.437 25.163 ( 2.437 12.471 16.244) 20.623 25.385 ( -1.748 13.759 12.391) 18.598 26.045 ( 2.091 12.982 -18.150) 22.412 26.116 ( 0.605 9.933 -20.783) 23.043 27.817 ( 10.106 -1.918 14.236) 17.563 28.243 ( 8.499 -7.907 -5.736) 12.948 29.384 ( -8.071 -20.379 10.040) 24.110 29.488 ( -17.425 -20.644 10.468) 28.972 ======================= Grid point 255 (84/140) ======================= q-point: ( 0.38 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 10.154 5.858 3.836) 12.335 1.499 ( 8.459 2.086 6.767) 11.032 1.695 ( 3.591 6.551 0.251) 7.475 1.989 ( -6.394 4.008 4.715) 8.898 2.233 ( -4.724 8.034 2.617) 9.680 2.276 ( -7.799 3.902 3.863) 9.538 2.388 ( -5.313 7.063 0.819) 8.876 2.606 ( -6.203 10.329 -8.126) 14.533 2.759 ( 8.420 12.464 11.228) 18.770 3.163 ( -10.544 5.534 6.697) 13.662 3.356 ( 8.053 2.341 -11.961) 14.608 3.578 ( -2.913 -1.179 -8.391) 8.960 15.877 ( 3.080 -0.278 6.999) 7.652 15.958 ( -1.272 -4.763 7.271) 8.785 16.452 ( 5.882 -3.623 -1.409) 7.050 16.641 ( -3.101 2.895 -3.656) 5.601 16.941 ( -5.688 -0.485 2.846) 6.379 17.187 ( -8.831 -4.527 -6.374) 11.794 17.367 ( -14.656 -4.118 -2.583) 15.441 17.483 ( -13.510 3.678 -5.236) 14.949 18.643 ( 1.854 1.358 4.410) 4.973 18.838 ( -7.016 1.774 -4.948) 8.767 20.185 ( 4.151 -24.825 7.374) 26.227 20.374 ( -4.514 -28.578 2.504) 29.041 22.662 ( 9.507 3.477 5.561) 11.550 22.740 ( 6.243 2.489 3.845) 7.743 23.621 ( 14.949 -10.410 -17.798) 25.468 23.716 ( 9.350 -16.179 -18.601) 26.367 25.217 ( 3.202 12.833 14.837) 19.877 25.341 ( -2.873 13.560 12.192) 18.460 26.085 ( 2.003 12.370 -17.990) 21.924 26.124 ( 0.081 10.977 -19.802) 22.641 28.043 ( 13.338 -2.414 15.582) 20.652 28.366 ( 2.557 -4.461 1.828) 5.458 29.175 ( -10.185 -20.735 8.804) 24.722 29.254 ( -8.733 -18.498 5.728) 21.243 ======================= Grid point 256 (85/140) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -5.612 2.494 1.651) 6.360 1.532 ( 5.612 2.494 1.651) 6.360 1.842 ( -9.658 6.189 8.321) 14.171 1.842 ( 9.658 6.189 8.321) 14.171 2.140 ( -3.646 1.926 4.541) 6.134 2.140 ( 3.646 1.926 4.541) 6.134 2.465 ( -7.951 11.155 -8.310) 16.023 2.465 ( 7.951 11.155 -8.310) 16.023 2.957 ( -11.163 10.139 10.531) 18.394 2.957 ( 11.163 10.139 10.531) 18.394 3.492 ( -6.099 0.378 -10.840) 12.444 3.492 ( 6.099 0.378 -10.840) 12.444 15.930 ( -2.141 -2.356 8.020) 8.629 15.930 ( 2.141 -2.356 8.020) 8.629 16.568 ( -5.322 -1.754 -5.473) 7.833 16.568 ( 5.322 -1.754 -5.473) 7.833 16.971 ( -9.620 2.971 0.344) 10.074 16.971 ( 9.620 2.971 0.344) 10.074 17.293 ( -5.164 -5.981 -3.882) 8.804 17.293 ( 5.164 -5.981 -3.882) 8.804 18.722 ( -5.561 1.420 -1.007) 5.827 18.722 ( 5.561 1.420 -1.007) 5.827 20.279 ( -5.415 -28.189 4.158) 29.004 20.279 ( 5.415 -28.189 4.158) 29.004 22.778 ( -2.313 3.761 5.323) 6.916 22.778 ( 2.313 3.761 5.323) 6.916 23.784 ( -2.442 -13.152 -18.172) 22.565 23.784 ( 2.442 -13.152 -18.172) 22.565 25.281 ( -3.401 13.227 13.157) 18.964 25.281 ( 3.401 13.227 13.157) 18.964 26.115 ( -1.057 11.792 -18.639) 22.081 26.115 ( 1.057 11.792 -18.639) 22.081 28.284 ( -10.549 -2.413 12.746) 16.720 28.284 ( 10.549 -2.413 12.746) 16.720 29.122 ( -3.994 -19.869 3.673) 20.596 29.122 ( 3.994 -19.869 3.673) 20.596 ======================= Grid point 261 (86/140) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.000 11.145 9.372) 14.562 1.449 ( 0.000 13.672 8.867) 16.296 2.040 ( 0.000 4.690 -15.169) 15.877 2.084 ( 0.000 6.105 -12.915) 14.285 2.455 ( 0.000 0.715 12.979) 12.998 2.528 ( 0.000 21.986 9.920) 24.120 2.801 ( 0.000 8.259 -9.393) 12.508 3.068 ( 0.000 -3.302 -6.592) 7.373 3.094 ( 0.000 9.636 8.958) 13.157 3.285 ( 0.000 2.943 9.516) 9.961 3.376 ( 0.000 11.424 -2.630) 11.723 3.543 ( 0.000 -4.052 -2.852) 4.955 15.782 ( 0.000 -3.398 3.879) 5.157 15.816 ( 0.000 -12.026 8.090) 14.494 16.319 ( 0.000 -1.296 4.525) 4.707 16.841 ( 0.000 0.786 -8.912) 8.947 17.503 ( 0.000 1.729 -2.283) 2.864 17.584 ( 0.000 -0.742 -3.328) 3.410 17.861 ( 0.000 2.711 -2.441) 3.648 17.871 ( 0.000 4.281 -5.806) 7.214 19.212 ( 0.000 -8.535 5.434) 10.118 19.307 ( 0.000 -5.157 4.114) 6.597 19.812 ( 0.000 -0.487 25.001) 25.005 21.006 ( 0.000 -1.747 -24.137) 24.200 21.732 ( 0.000 -3.980 11.762) 12.417 22.190 ( 0.000 -2.111 4.510) 4.980 22.225 ( 0.000 -9.736 -9.942) 13.915 22.625 ( 0.000 -14.433 -13.757) 19.939 25.324 ( 0.000 8.175 15.709) 17.708 25.712 ( 0.000 14.809 12.440) 19.340 26.153 ( 0.000 -1.521 -19.708) 19.766 26.234 ( 0.000 7.131 -10.750) 12.900 27.635 ( 0.000 1.992 2.868) 3.492 27.846 ( 0.000 -7.866 -6.758) 10.370 29.104 ( 0.000 -21.036 13.296) 24.886 29.388 ( 0.000 -25.070 3.013) 25.250 ======================= Grid point 262 (87/140) ======================= q-point: ( 0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 5.350 10.190 9.378) 14.846 1.426 ( -1.757 13.241 8.728) 15.956 1.965 ( -7.317 4.603 -11.846) 14.664 2.103 ( 2.649 6.365 -13.608) 15.254 2.431 ( -2.573 2.728 8.922) 9.678 2.597 ( 6.509 19.520 12.047) 23.844 2.802 ( -4.327 0.976 -7.541) 8.749 2.912 ( -8.156 6.138 3.062) 10.656 3.097 ( -4.985 9.610 2.605) 11.135 3.238 ( -0.182 2.489 -2.336) 3.418 3.438 ( 2.290 5.500 1.674) 6.188 3.553 ( 1.560 0.319 -1.385) 2.111 15.789 ( 0.817 -2.850 3.985) 4.966 15.819 ( 0.377 -10.740 7.089) 12.874 16.313 ( -0.421 -1.333 4.817) 5.016 16.820 ( -2.233 0.979 -8.358) 8.706 17.362 ( -13.413 -0.721 -3.333) 13.840 17.474 ( -11.062 -1.159 -4.165) 11.876 17.827 ( -3.952 2.141 -2.733) 5.260 17.903 ( 2.570 4.764 -3.570) 6.484 18.972 ( -17.864 -4.494 10.042) 20.980 19.323 ( -5.586 -2.267 -5.117) 7.907 19.750 ( -4.862 -10.297 21.230) 24.091 20.512 ( -32.744 -7.802 -9.156) 34.884 22.110 ( 22.120 -2.865 4.016) 22.664 22.303 ( 12.252 -0.839 2.931) 12.626 22.523 ( 27.998 -7.290 -9.439) 30.432 22.783 ( 15.330 -13.903 -12.601) 24.230 25.340 ( 1.678 8.443 15.609) 17.825 25.700 ( -1.307 14.246 12.100) 18.737 26.169 ( 1.575 -0.919 -19.151) 19.237 26.240 ( 0.576 6.843 -11.138) 13.085 27.672 ( 4.101 1.241 4.077) 5.914 27.913 ( 6.832 -7.562 -6.763) 12.231 29.069 ( -3.737 -20.709 11.930) 24.190 29.299 ( -9.010 -22.929 4.191) 24.990 ======================= Grid point 263 (88/140) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 3.163 9.065 10.726) 14.395 1.435 ( 6.630 9.775 5.081) 12.858 1.831 ( -5.148 5.185 -6.793) 9.976 2.153 ( 0.635 5.449 -6.857) 8.782 2.384 ( -0.682 5.288 0.404) 5.347 2.551 ( -14.960 -2.247 6.261) 16.373 2.704 ( -5.992 10.622 5.121) 13.227 2.815 ( -0.237 8.705 -0.484) 8.721 2.997 ( -2.882 11.587 -0.415) 11.947 3.296 ( 5.297 3.715 -6.155) 8.930 3.427 ( -2.553 7.040 3.819) 8.406 3.593 ( 1.649 3.175 -1.898) 4.050 15.814 ( 1.791 -2.262 4.244) 5.132 15.830 ( 0.856 -7.553 5.008) 9.102 16.315 ( 0.847 -2.918 3.409) 4.567 16.758 ( -4.338 0.195 -9.074) 10.060 17.080 ( -13.925 -2.618 -1.683) 14.269 17.236 ( -11.767 -3.362 -4.057) 12.893 17.680 ( -13.065 2.093 2.467) 13.460 17.886 ( -7.255 8.250 -5.212) 12.160 18.674 ( -10.431 -4.269 7.349) 13.455 19.076 ( -17.004 0.527 -9.693) 19.580 19.681 ( -2.305 -22.062 12.966) 25.694 20.044 ( -16.311 -17.607 -0.449) 24.005 22.469 ( 16.877 1.187 5.608) 17.824 22.579 ( 14.844 1.557 3.831) 15.410 23.066 ( 25.643 -7.690 -11.256) 29.041 23.125 ( 18.843 -12.990 -10.400) 25.139 25.386 ( 3.088 9.155 15.153) 17.971 25.663 ( -2.605 13.036 11.560) 17.617 26.208 ( 2.399 0.557 -17.686) 17.856 26.255 ( 0.939 6.010 -12.049) 13.498 27.795 ( 8.974 -0.104 6.653) 11.172 28.083 ( 10.451 -7.130 -5.950) 13.981 28.959 ( -8.295 -19.963 8.907) 23.381 29.084 ( -12.304 -18.481 5.953) 22.987 ======================= Grid point 264 (89/140) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 6.236 7.543 4.450) 10.751 1.558 ( 5.240 4.131 5.402) 8.585 1.827 ( 5.087 6.197 1.400) 8.139 2.079 ( -6.439 5.321 2.982) 8.870 2.279 ( -12.552 -1.526 8.150) 15.044 2.383 ( -10.226 5.007 -1.965) 11.555 2.513 ( 1.036 3.594 -7.596) 8.467 2.794 ( -5.777 7.396 -8.746) 12.828 3.053 ( 7.803 15.310 8.011) 18.959 3.330 ( -4.681 10.370 4.895) 12.386 3.433 ( 5.630 5.106 -5.007) 9.101 3.595 ( -1.544 3.694 -3.853) 5.556 15.847 ( 1.520 -4.945 4.726) 7.007 15.857 ( 1.697 -2.338 3.028) 4.185 16.356 ( 3.926 -6.345 -1.499) 7.611 16.630 ( -9.121 -5.368 -12.064) 16.048 16.950 ( 1.295 2.111 3.995) 4.700 17.091 ( -2.442 -3.178 -2.059) 4.505 17.354 ( -18.849 2.538 5.262) 19.734 17.590 ( -21.537 7.090 -4.260) 23.070 18.617 ( 2.574 -4.115 1.212) 5.002 18.827 ( -8.735 -3.394 -7.623) 12.080 19.665 ( 0.893 -25.417 7.131) 26.413 19.834 ( -7.792 -23.132 1.712) 24.469 22.738 ( 11.003 3.670 6.475) 13.284 22.804 ( 8.025 3.387 4.951) 10.019 23.423 ( 12.165 -10.033 -9.754) 18.542 23.434 ( 12.467 -10.780 -10.780) 19.694 25.453 ( 3.930 10.068 14.119) 17.781 25.603 ( -3.627 11.894 11.690) 17.067 26.250 ( 1.895 2.224 -15.868) 16.135 26.271 ( 0.654 4.836 -13.111) 13.990 28.003 ( 12.632 -1.436 8.707) 15.409 28.267 ( 7.046 -5.144 -2.022) 8.955 28.763 ( -10.034 -18.383 7.103) 22.115 28.881 ( -9.527 -17.126 3.528) 19.912 ======================= Grid point 265 (90/140) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -2.305 4.030 3.639) 5.898 1.600 ( 2.305 4.030 3.639) 5.898 1.971 ( -7.736 6.602 5.326) 11.480 1.971 ( 7.736 6.602 5.326) 11.480 2.162 ( -5.068 0.135 4.033) 6.478 2.162 ( 5.068 0.135 4.033) 6.478 2.649 ( -8.656 6.074 -11.481) 15.609 2.649 ( 8.656 6.074 -11.481) 15.609 3.207 ( -7.732 13.744 7.836) 17.609 3.207 ( 7.732 13.744 7.836) 17.609 3.536 ( -4.568 4.282 -5.347) 8.234 3.536 ( 4.568 4.282 -5.347) 8.234 15.870 ( -0.541 -3.378 3.609) 4.973 15.870 ( 0.541 -3.378 3.609) 4.973 16.467 ( -7.579 -8.144 -7.745) 13.556 16.467 ( 7.579 -8.144 -7.745) 13.556 17.063 ( -10.082 5.268 4.668) 12.296 17.063 ( 10.082 5.268 4.668) 12.296 17.214 ( -15.152 -0.569 -1.758) 15.265 17.214 ( 15.152 -0.569 -1.758) 15.265 18.702 ( -5.532 -3.622 -3.593) 7.526 18.702 ( 5.532 -3.622 -3.593) 7.526 19.718 ( -4.612 -25.654 3.526) 26.302 19.718 ( 4.612 -25.654 3.526) 26.302 22.863 ( -1.871 4.168 6.044) 7.576 22.863 ( 1.871 4.168 6.044) 7.576 23.546 ( -0.537 -10.405 -10.069) 14.489 23.546 ( 0.537 -10.405 -10.069) 14.489 25.530 ( -4.097 10.969 12.729) 17.295 25.530 ( 4.097 10.969 12.729) 17.295 26.274 ( -0.507 3.612 -14.304) 14.762 26.274 ( 0.507 3.612 -14.304) 14.762 28.236 ( -10.158 -2.219 7.424) 12.776 28.236 ( 10.158 -2.219 7.424) 12.776 28.722 ( -5.913 -18.163 1.551) 19.164 28.722 ( 5.913 -18.163 1.551) 19.164 ======================= Grid point 270 (91/140) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 0.000 12.414 2.950) 12.760 1.726 ( 0.000 13.196 4.269) 13.870 2.086 ( 0.000 0.200 -12.747) 12.749 2.197 ( 0.000 4.637 -9.377) 10.461 2.480 ( 0.000 2.063 10.881) 11.074 2.851 ( 0.000 -3.907 -7.798) 8.722 2.933 ( 0.000 16.704 4.281) 17.244 3.100 ( 0.000 -3.140 7.664) 8.282 3.111 ( 0.000 7.131 -0.735) 7.169 3.357 ( 0.000 -6.639 -3.984) 7.742 3.514 ( 0.000 13.887 8.367) 16.213 3.683 ( 0.000 10.920 0.852) 10.954 15.626 ( 0.000 -6.534 4.108) 7.718 15.697 ( 0.000 -4.711 -0.429) 4.731 16.317 ( 0.000 1.274 7.776) 7.880 16.816 ( 0.000 -3.484 -11.776) 12.280 17.514 ( 0.000 -0.608 0.572) 0.835 17.580 ( 0.000 -0.194 -2.271) 2.280 17.900 ( 0.000 -0.541 0.984) 1.123 17.902 ( 0.000 1.255 -2.142) 2.483 19.009 ( 0.000 -9.871 9.311) 13.570 19.192 ( 0.000 -6.450 0.152) 6.452 19.903 ( 0.000 9.242 19.685) 21.747 20.920 ( 0.000 -6.607 -20.323) 21.370 21.663 ( 0.000 -2.654 5.749) 6.332 22.009 ( 0.000 -11.000 -9.903) 14.801 22.179 ( 0.000 0.869 4.747) 4.826 22.423 ( 0.000 -6.338 -5.887) 8.650 25.454 ( 0.000 4.955 11.778) 12.778 25.982 ( 0.000 11.280 11.064) 15.800 26.033 ( 0.000 -8.999 -12.135) 15.108 26.328 ( 0.000 2.113 -3.619) 4.190 27.698 ( 0.000 3.711 -3.268) 4.945 27.743 ( 0.000 -2.174 -5.189) 5.627 28.729 ( 0.000 -15.177 9.403) 17.854 28.942 ( 0.000 -18.746 0.328) 18.749 ======================= Grid point 271 (92/140) ======================= q-point: ( 0.12 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 3.182 11.497 4.034) 12.593 1.696 ( -2.560 13.019 4.828) 14.119 2.029 ( -5.827 1.438 -8.915) 10.747 2.199 ( 1.473 3.301 -12.044) 12.574 2.478 ( -0.728 2.572 7.580) 8.037 2.740 ( -10.837 -3.866 -0.729) 11.529 2.972 ( 3.164 14.267 4.122) 15.183 3.014 ( -7.092 0.760 0.599) 7.158 3.219 ( 7.570 3.384 0.160) 8.293 3.242 ( -7.307 -0.015 -2.169) 7.623 3.576 ( 3.426 10.103 5.943) 12.212 3.704 ( 1.868 10.013 1.200) 10.256 15.645 ( 1.928 -6.040 3.838) 7.411 15.718 ( 2.200 -4.043 -0.454) 4.625 16.300 ( -1.853 0.297 7.465) 7.697 16.791 ( -2.982 -4.213 -11.449) 12.559 17.328 ( -15.703 -1.373 2.029) 15.893 17.466 ( -12.288 -0.445 -3.984) 12.926 17.857 ( -2.726 1.459 3.627) 4.766 17.979 ( 5.665 2.083 -2.696) 6.610 18.870 ( -13.887 -5.299 7.027) 16.441 19.179 ( -2.768 -9.399 -1.748) 9.953 19.677 ( -20.126 1.835 15.443) 25.435 20.348 ( -40.545 -8.435 -11.285) 42.923 22.054 ( 25.044 -2.513 2.695) 25.314 22.287 ( 18.476 -2.699 -2.125) 18.793 22.378 ( 24.846 -4.717 -2.516) 25.415 22.587 ( 15.949 -6.212 -5.706) 18.042 25.476 ( 2.318 5.279 11.789) 13.124 25.955 ( -2.467 9.981 9.042) 13.692 26.063 ( 2.835 -7.650 -10.043) 12.939 26.327 ( -0.174 1.708 -4.102) 4.446 27.715 ( 2.718 2.482 -1.712) 4.059 27.816 ( 6.686 -1.876 -5.594) 8.917 28.702 ( -2.821 -14.637 8.564) 17.191 28.890 ( -5.302 -17.148 0.787) 17.967 ======================= Grid point 272 (93/140) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 2.256 8.474 8.958) 12.536 1.672 ( 0.665 11.693 1.470) 11.803 1.919 ( -3.752 3.307 -4.179) 6.518 2.250 ( 2.235 3.722 -9.483) 10.430 2.444 ( -4.685 -0.111 -0.035) 4.687 2.499 ( -10.488 -0.609 4.446) 11.407 2.776 ( -16.847 -0.894 0.340) 16.874 2.982 ( -3.865 2.303 -5.427) 7.049 3.217 ( 5.053 11.279 2.926) 12.701 3.379 ( 8.753 5.577 -1.181) 10.446 3.609 ( 0.037 10.303 5.725) 11.787 3.733 ( 0.718 8.555 1.009) 8.644 15.693 ( 3.066 -4.702 3.122) 6.423 15.772 ( 3.132 -2.537 -0.456) 4.057 16.246 ( -3.588 -3.454 4.920) 7.000 16.678 ( -9.888 -8.366 -12.020) 17.671 17.048 ( -10.713 0.664 5.106) 11.886 17.218 ( -11.070 0.872 -3.403) 11.614 17.750 ( -10.557 4.976 8.723) 14.571 18.061 ( -0.759 8.181 -5.147) 9.695 18.558 ( -14.732 -6.310 3.486) 16.402 19.009 ( -17.907 -7.345 -12.338) 22.953 19.307 ( -13.328 -13.177 14.979) 23.992 19.727 ( -22.338 -14.102 -3.323) 26.625 22.490 ( 20.547 0.945 4.583) 21.073 22.615 ( 16.658 1.729 3.325) 17.074 22.882 ( 23.190 -8.719 -5.994) 25.490 22.948 ( 20.150 -6.500 -6.044) 22.019 25.538 ( 4.136 6.131 11.671) 13.817 25.895 ( -3.801 9.538 8.854) 13.557 26.131 ( 4.118 -6.872 -9.381) 12.336 26.321 ( -0.551 0.470 -5.240) 5.290 27.811 ( 7.440 1.489 0.959) 7.648 27.975 ( 9.822 -3.331 -5.270) 11.634 28.619 ( -6.206 -12.974 6.574) 15.813 28.756 ( -8.396 -13.631 1.542) 16.083 ======================= Grid point 273 (94/140) ======================= q-point: ( 0.38 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 4.237 5.747 9.511) 11.893 1.680 ( 0.190 6.960 1.820) 7.197 1.947 ( 5.939 5.698 -0.498) 8.246 2.193 ( -8.137 3.103 3.240) 9.292 2.244 ( -8.250 0.687 4.137) 9.255 2.434 ( -17.102 0.588 -1.077) 17.146 2.535 ( 6.841 -0.779 -11.648) 13.530 2.862 ( -7.997 -0.891 -11.640) 14.150 3.351 ( 7.718 13.419 5.877) 16.559 3.527 ( 5.696 7.574 -0.558) 9.494 3.584 ( -1.539 10.299 5.241) 11.658 3.722 ( -1.977 7.532 0.167) 7.789 15.756 ( 3.408 -3.081 2.051) 5.032 15.819 ( 1.415 -1.503 -0.341) 2.092 16.201 ( -0.016 -8.186 -0.287) 8.191 16.442 ( -12.579 -11.765 -9.934) 19.883 17.005 ( 5.800 3.233 4.807) 8.198 17.090 ( -2.500 2.355 -0.521) 3.474 17.453 ( -18.058 6.872 8.914) 21.279 17.771 ( -26.733 9.940 -4.003) 28.801 18.484 ( 4.316 -8.259 0.533) 9.334 18.708 ( -9.393 -7.390 -7.238) 13.972 19.198 ( -0.623 -19.902 7.382) 21.237 19.434 ( -11.389 -17.052 -0.749) 20.520 22.803 ( 12.214 2.795 5.035) 13.504 22.866 ( 9.047 2.673 3.905) 10.210 23.220 ( 12.807 -8.715 -4.683) 16.183 23.259 ( 11.281 -8.026 -6.240) 15.185 25.626 ( 5.044 7.204 11.168) 14.215 25.815 ( -4.644 8.965 9.398) 13.794 26.208 ( 3.842 -5.495 -8.680) 10.968 26.304 ( -1.286 -1.434 -6.507) 6.786 27.987 ( 10.884 -0.080 3.185) 11.341 28.168 ( 9.709 -4.343 -3.481) 11.191 28.468 ( -9.138 -10.303 4.810) 14.587 28.591 ( -8.934 -11.216 0.913) 14.368 ======================= Grid point 274 (95/140) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -0.386 5.146 5.999) 7.913 1.693 ( 0.386 5.146 5.999) 7.913 2.077 ( -7.127 1.158 6.660) 9.823 2.077 ( 7.127 1.158 6.660) 9.823 2.181 ( -7.249 4.344 -2.083) 8.703 2.181 ( 7.249 4.344 -2.083) 8.703 2.697 ( -9.191 -1.116 -13.685) 16.522 2.697 ( 9.191 -1.116 -13.685) 16.522 3.483 ( -5.923 12.673 5.944) 15.199 3.483 ( 5.923 12.673 5.944) 15.199 3.658 ( -4.789 6.875 -0.525) 8.395 3.658 ( 4.789 6.875 -0.525) 8.395 15.812 ( -2.121 -1.786 0.557) 2.828 15.812 ( 2.121 -1.786 0.557) 2.828 16.262 ( -6.367 -11.214 -5.518) 14.027 16.262 ( 6.367 -11.214 -5.518) 14.027 17.129 ( -4.362 2.368 1.711) 5.250 17.129 ( 4.362 2.368 1.711) 5.250 17.308 ( -15.907 7.639 3.319) 17.955 17.308 ( 15.907 7.639 3.319) 17.955 18.588 ( -5.549 -6.578 -1.888) 8.811 18.588 ( 5.549 -6.578 -1.888) 8.811 19.261 ( -6.859 -19.604 1.612) 20.832 19.261 ( 6.859 -19.604 1.612) 20.832 22.937 ( -1.735 3.086 4.563) 5.776 22.937 ( 1.735 3.086 4.563) 5.776 23.354 ( -1.156 -8.613 -5.259) 10.158 23.354 ( 1.156 -8.613 -5.259) 10.158 25.722 ( -5.102 8.191 10.297) 14.112 25.722 ( 5.102 8.191 10.297) 14.112 26.269 ( -2.539 -3.575 -7.678) 8.842 26.269 ( 2.539 -3.575 -7.678) 8.842 28.195 ( -9.531 -1.706 3.535) 10.308 28.195 ( 9.531 -1.706 3.535) 10.308 28.425 ( -7.571 -10.775 -0.506) 13.179 28.425 ( 7.571 -10.775 -0.506) 13.179 ======================= Grid point 279 (96/140) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.000 10.777 -2.108) 10.981 1.954 ( 0.000 6.803 -5.259) 8.599 2.075 ( 0.000 0.855 -2.293) 2.447 2.250 ( 0.000 0.073 -5.098) 5.099 2.541 ( 0.000 3.844 6.909) 7.906 2.742 ( 0.000 -5.788 -2.785) 6.423 3.028 ( 0.000 -1.179 4.689) 4.835 3.159 ( 0.000 -4.938 -0.403) 4.954 3.219 ( 0.000 9.444 1.369) 9.543 3.304 ( 0.000 3.066 -2.084) 3.707 3.758 ( 0.000 9.458 7.132) 11.846 3.852 ( 0.000 5.176 2.901) 5.934 15.548 ( 0.000 -1.456 -0.153) 1.464 15.607 ( 0.000 -3.755 -3.159) 4.907 16.379 ( 0.000 4.953 9.115) 10.374 16.695 ( 0.000 -8.079 -4.888) 9.443 17.494 ( 0.000 -0.586 4.190) 4.231 17.557 ( 0.000 -2.196 -0.315) 2.219 17.895 ( 0.000 0.392 4.801) 4.817 17.915 ( 0.000 0.109 -0.149) 0.185 18.870 ( 0.000 -2.962 7.305) 7.883 19.037 ( 0.000 -8.251 -3.444) 8.941 20.164 ( 0.000 15.291 8.064) 17.287 20.741 ( 0.000 -10.958 -14.098) 17.855 21.633 ( 0.000 -0.025 0.860) 0.860 21.804 ( 0.000 -8.662 -7.195) 11.261 22.215 ( 0.000 2.410 4.159) 4.807 22.331 ( 0.000 -3.416 -1.057) 3.576 25.545 ( 0.000 4.577 6.383) 7.854 25.833 ( 0.000 -9.805 -5.363) 11.176 26.165 ( 0.000 6.934 9.498) 11.760 26.331 ( 0.000 -1.555 2.661) 3.082 27.743 ( 0.000 1.452 -4.908) 5.118 27.761 ( 0.000 2.008 -5.413) 5.773 28.511 ( 0.000 -6.050 4.925) 7.801 28.634 ( 0.000 -11.435 -0.916) 11.471 ======================= Grid point 280 (97/140) ======================= q-point: ( 0.12 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 1.311 10.129 -0.177) 10.215 1.939 ( -1.985 10.162 -0.510) 10.367 2.022 ( -4.493 -1.734 -4.241) 6.417 2.222 ( -1.190 -1.526 -7.498) 7.744 2.544 ( -0.434 3.885 4.710) 6.121 2.671 ( -7.734 -2.688 -0.003) 8.188 2.971 ( -6.795 -2.558 0.751) 7.300 3.054 ( -8.342 -4.629 -0.234) 9.543 3.295 ( 6.019 7.507 1.211) 9.697 3.352 ( 5.554 4.930 -0.767) 7.466 3.782 ( 1.833 8.612 6.571) 10.987 3.864 ( 1.021 5.032 3.002) 5.947 15.574 ( 2.696 -1.169 0.073) 2.940 15.639 ( 3.256 -3.478 -2.986) 5.622 16.337 ( -4.706 3.625 8.328) 10.230 16.646 ( -5.764 -9.362 -4.837) 12.011 17.333 ( -13.655 1.888 5.537) 14.855 17.444 ( -10.921 -1.873 -1.208) 11.146 17.897 ( 0.571 2.395 5.510) 6.035 17.985 ( 6.702 -1.133 0.432) 6.811 18.790 ( -9.143 -1.423 4.482) 10.281 18.990 ( -5.362 -9.010 -4.075) 11.249 19.785 ( -32.522 8.135 6.087) 34.072 20.169 ( -43.297 -9.217 -9.910) 45.363 22.023 ( 27.727 -0.129 0.553) 27.732 22.166 ( 28.955 -6.621 -5.803) 30.264 22.375 ( 15.804 2.012 3.495) 16.310 22.493 ( 15.478 -3.700 -1.492) 15.984 25.573 ( 2.944 4.833 6.477) 8.601 25.863 ( 3.068 -9.518 -5.336) 11.335 26.141 ( -2.388 6.881 9.376) 11.872 26.321 ( -1.139 -2.031 2.179) 3.189 27.762 ( 2.713 2.312 -3.799) 5.209 27.812 ( 4.798 0.366 -5.439) 7.262 28.495 ( -1.705 -5.625 4.536) 7.425 28.609 ( -2.653 -10.430 -0.718) 10.786 ======================= Grid point 281 (98/140) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -1.124 7.573 6.467) 10.022 1.872 ( -5.256 5.941 1.698) 8.112 1.979 ( 2.113 4.319 -4.511) 6.593 2.249 ( 3.008 -4.170 -9.833) 11.096 2.454 ( -11.658 2.489 3.093) 12.315 2.517 ( -4.639 0.960 2.346) 5.287 2.745 ( -14.970 -0.660 -2.093) 15.130 2.921 ( -6.594 -5.995 -6.730) 11.168 3.428 ( 7.830 8.223 2.774) 11.688 3.494 ( 8.567 4.465 0.594) 9.679 3.803 ( 0.091 7.912 5.817) 9.820 3.876 ( -0.145 4.699 2.849) 5.497 15.643 ( 4.411 -0.372 0.463) 4.450 15.718 ( 4.717 -2.684 -2.541) 5.992 16.202 ( -8.800 -0.092 4.789) 10.019 16.461 ( -13.452 -11.425 -5.317) 18.433 17.111 ( -7.336 4.861 7.215) 11.380 17.238 ( -8.780 0.281 -0.560) 8.802 17.879 ( -5.032 7.514 9.384) 13.032 18.151 ( 10.254 -1.095 -0.116) 10.313 18.483 ( -23.766 0.854 -2.865) 23.953 18.804 ( -15.685 -11.383 -10.258) 21.928 19.170 ( -27.264 -0.716 9.348) 28.831 19.462 ( -26.677 -11.962 -3.143) 29.404 22.517 ( 23.135 2.052 1.862) 23.301 22.635 ( 19.453 -0.550 -0.305) 19.463 22.748 ( 21.051 -3.721 -1.120) 21.407 22.829 ( 17.980 -5.119 -2.443) 18.853 25.651 ( 5.145 5.491 6.685) 10.065 25.939 ( 4.638 -7.960 -5.083) 10.522 26.082 ( -3.584 5.953 9.017) 11.383 26.288 ( -2.326 -3.293 0.914) 4.134 27.850 ( 6.497 2.255 -1.798) 7.109 27.932 ( 7.733 -1.543 -4.624) 9.141 28.442 ( -4.006 -4.476 3.536) 6.971 28.535 ( -5.108 -8.126 -0.357) 9.605 ======================= Grid point 282 (99/140) ======================= q-point: ( 0.38 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 2.416 5.268 9.182) 10.858 1.799 ( -1.375 4.222 3.589) 5.710 2.052 ( 3.038 4.205 -1.227) 5.331 2.156 ( -11.547 -2.832 7.046) 13.820 2.328 ( -4.728 3.186 -1.443) 5.881 2.439 ( -3.410 -0.687 -7.879) 8.613 2.523 ( -3.128 2.078 -8.597) 9.382 2.783 ( -8.028 -6.084 -11.237) 15.091 3.576 ( 7.472 8.309 4.016) 11.874 3.650 ( 7.600 4.189 1.166) 8.756 3.779 ( -2.674 7.784 5.256) 9.765 3.851 ( -2.611 4.339 2.332) 5.575 15.732 ( 4.788 0.659 0.244) 4.839 15.799 ( 3.372 -0.717 -2.169) 4.073 16.058 ( -5.191 -4.930 -0.100) 7.160 16.203 ( -12.027 -10.716 -5.419) 16.996 17.089 ( 4.806 4.682 5.639) 8.764 17.148 ( -0.215 2.652 1.405) 3.009 17.618 ( -20.086 9.015 7.872) 23.381 17.919 ( -33.007 1.580 -4.405) 33.337 18.347 ( 9.557 -2.358 1.386) 9.941 18.573 ( -3.562 -5.696 -6.565) 9.393 18.880 ( -6.605 -10.088 8.536) 14.774 19.116 ( -13.519 -14.505 -0.263) 19.831 22.861 ( 12.884 3.153 2.088) 13.427 22.914 ( 9.918 2.188 1.430) 10.256 23.070 ( 12.198 -6.105 -2.306) 13.834 23.105 ( 10.260 -6.855 -2.985) 12.695 25.759 ( 6.079 6.289 6.865) 11.118 25.969 ( -3.685 5.683 4.405) 8.079 26.067 ( 4.037 -6.741 -0.238) 7.861 26.233 ( -3.495 -5.020 -0.650) 6.151 28.000 ( 9.131 1.369 0.129) 9.234 28.094 ( 9.074 -3.038 -3.109) 10.061 28.339 ( -6.949 -2.798 2.384) 7.861 28.419 ( -7.119 -6.029 -0.455) 9.340 ======================= Grid point 283 (100/140) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -0.681 5.867 7.204) 9.316 1.806 ( 0.681 5.867 7.204) 9.316 2.028 ( -1.130 -4.286 7.553) 8.757 2.028 ( 1.130 -4.286 7.553) 8.757 2.326 ( -5.447 8.232 -7.220) 12.229 2.326 ( 5.447 8.232 -7.220) 12.229 2.625 ( -8.382 -5.469 -12.899) 16.327 2.625 ( 8.382 -5.469 -12.899) 16.327 3.698 ( -5.265 8.145 4.555) 10.715 3.698 ( 5.265 8.145 4.555) 10.715 3.777 ( -5.145 4.059 1.871) 6.815 3.777 ( 5.145 4.059 1.871) 6.815 15.810 ( -2.728 1.767 -1.200) 3.465 15.810 ( 2.728 1.767 -1.200) 3.465 16.045 ( -4.321 -9.596 -3.642) 11.136 16.045 ( 4.321 -9.596 -3.642) 11.136 17.211 ( -4.896 6.028 1.506) 7.911 17.211 ( 4.896 6.028 1.506) 7.911 17.418 ( -13.428 1.483 3.412) 13.934 17.418 ( 13.428 1.483 3.412) 13.934 18.504 ( -6.563 0.193 1.830) 6.816 18.504 ( 6.563 0.193 1.830) 6.816 18.904 ( -8.302 -15.887 1.169) 17.963 18.904 ( 8.302 -15.887 1.169) 17.963 22.996 ( -1.398 3.077 1.819) 3.838 22.996 ( 1.398 3.077 1.819) 3.838 23.195 ( -0.918 -7.014 -2.734) 7.584 23.195 ( 0.918 -7.014 -2.734) 7.584 25.873 ( -5.832 6.918 6.830) 11.336 25.873 ( 5.832 6.918 6.830) 11.336 26.156 ( -4.613 -6.810 -1.873) 8.435 26.156 ( 4.613 -6.810 -1.873) 8.435 28.175 ( -8.477 0.023 1.285) 8.574 28.175 ( 8.477 0.023 1.285) 8.574 28.272 ( -7.872 -4.996 -1.358) 9.422 28.272 ( 7.872 -4.996 -1.358) 9.422 ======================= Grid point 288 (101/140) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 0.000 -6.848 -7.167) 9.913 1.914 ( 0.000 6.848 -7.167) 9.913 2.188 ( 0.000 -5.975 0.356) 5.986 2.188 ( 0.000 5.975 0.356) 5.986 2.631 ( 0.000 -4.994 2.328) 5.510 2.631 ( 0.000 4.994 2.328) 5.510 3.054 ( 0.000 -3.821 0.833) 3.910 3.054 ( 0.000 3.821 0.833) 3.910 3.332 ( 0.000 -1.711 -0.074) 1.712 3.332 ( 0.000 1.711 -0.074) 1.712 3.881 ( 0.000 -2.401 5.112) 5.647 3.881 ( 0.000 2.401 5.112) 5.647 15.552 ( 0.000 -1.590 -2.880) 3.290 15.552 ( 0.000 1.590 -2.880) 3.290 16.518 ( 0.000 -8.476 5.073) 9.878 16.518 ( 0.000 8.476 5.073) 9.878 17.508 ( 0.000 -1.942 2.791) 3.400 17.508 ( 0.000 1.942 2.791) 3.400 17.908 ( 0.000 -0.676 2.797) 2.877 17.908 ( 0.000 0.676 2.797) 2.877 18.894 ( 0.000 -4.887 0.791) 4.950 18.894 ( 0.000 4.887 0.791) 4.950 20.478 ( 0.000 -14.785 -4.657) 15.501 20.478 ( 0.000 14.785 -4.657) 15.501 21.673 ( 0.000 -4.154 -3.293) 5.300 21.673 ( 0.000 4.154 -3.293) 5.300 22.269 ( 0.000 -2.856 2.225) 3.620 22.269 ( 0.000 2.856 2.225) 3.620 25.659 ( 0.000 -7.031 0.565) 7.054 25.659 ( 0.000 7.031 0.565) 7.054 26.274 ( 0.000 -4.022 7.048) 8.115 26.274 ( 0.000 4.022 7.048) 8.115 27.772 ( 0.000 -0.824 -5.440) 5.502 27.772 ( 0.000 0.824 -5.440) 5.502 28.483 ( 0.000 -3.219 0.928) 3.350 28.483 ( 0.000 3.219 0.928) 3.350 ======================= Grid point 290 (102/140) ======================= q-point: ( 0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.137 -6.557 -4.195) 7.785 1.921 ( -0.137 6.557 -4.195) 7.785 2.133 ( -3.875 -7.016 -1.385) 8.133 2.133 ( -3.875 7.016 -1.385) 8.133 2.619 ( -2.428 -3.022 1.450) 4.139 2.619 ( -2.428 3.022 1.450) 4.139 2.965 ( -8.304 -2.570 0.106) 8.693 2.965 ( -8.304 2.570 0.106) 8.693 3.392 ( 5.789 -1.375 0.299) 5.958 3.392 ( 5.789 1.375 0.299) 5.958 3.895 ( 1.087 -2.159 4.975) 5.532 3.895 ( 1.087 2.159 4.975) 5.532 15.584 ( 3.261 -1.826 -2.523) 4.509 15.584 ( 3.261 1.826 -2.523) 4.509 16.457 ( -6.729 -8.212 4.377) 11.483 16.457 ( -6.729 8.212 4.377) 11.484 17.390 ( -10.598 -3.206 2.883) 11.441 17.390 ( -10.598 3.206 2.883) 11.441 17.947 ( 4.131 -2.366 3.678) 6.015 17.947 ( 4.131 2.366 3.678) 6.015 18.834 ( -6.875 -5.562 -0.625) 8.865 18.834 ( -6.875 5.562 -0.625) 8.865 19.974 ( -40.831 -9.824 -3.992) 42.186 19.974 ( -40.831 9.824 -3.992) 42.186 22.058 ( 29.538 -3.668 -2.418) 29.863 22.058 ( 29.538 3.668 -2.418) 29.863 22.426 ( 15.038 -2.908 1.574) 15.397 22.426 ( 15.038 2.908 1.574) 15.397 25.691 ( 3.288 -7.093 0.674) 7.847 25.691 ( 3.288 7.093 0.674) 7.847 26.254 ( -2.030 -4.391 6.675) 8.244 26.254 ( -2.030 4.391 6.675) 8.244 27.803 ( 3.315 -1.398 -4.912) 6.088 27.803 ( 3.315 1.398 -4.912) 6.088 28.471 ( -1.407 -3.011 0.900) 3.443 28.471 ( -1.407 3.011 0.900) 3.443 ======================= Grid point 292 (103/140) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -4.221 -3.919 3.906) 6.959 1.872 ( -4.221 3.919 3.906) 6.959 2.122 ( 2.418 -7.640 -6.318) 10.204 2.122 ( 2.418 7.640 -6.318) 10.204 2.506 ( -9.205 -2.049 2.226) 9.690 2.506 ( -9.205 2.049 2.226) 9.690 2.795 ( -8.704 -5.378 -4.982) 11.380 2.795 ( -8.704 5.378 -4.982) 11.380 3.528 ( 8.085 -1.502 1.572) 8.372 3.528 ( 8.085 1.502 1.572) 8.372 3.906 ( -0.220 -1.878 4.543) 4.921 3.906 ( -0.220 1.878 4.543) 4.921 15.666 ( 5.144 -2.224 -1.713) 5.860 15.666 ( 5.144 2.224 -1.713) 5.860 16.267 ( -12.424 -6.740 1.304) 14.194 16.267 ( -12.424 6.740 1.304) 14.194 17.206 ( -6.983 -3.589 4.207) 8.907 17.206 ( -6.983 3.589 4.207) 8.907 18.041 ( 3.440 -7.846 6.326) 10.649 18.041 ( 3.440 7.846 6.326) 10.649 18.592 ( -19.233 -8.735 -7.351) 22.366 18.592 ( -19.233 8.735 -7.351) 22.366 19.253 ( -29.993 -8.046 1.338) 31.083 19.253 ( -29.993 8.046 1.338) 31.083 22.578 ( 23.906 -3.728 -1.368) 24.233 22.578 ( 23.906 3.728 -1.368) 24.233 22.748 ( 16.878 -2.617 0.397) 17.085 22.748 ( 16.878 2.617 0.397) 17.085 25.777 ( 5.636 -7.188 1.028) 9.192 25.777 ( 5.636 7.188 1.028) 9.192 26.200 ( -3.680 -5.201 5.637) 8.508 26.200 ( -3.680 5.201 5.637) 8.508 27.896 ( 6.458 -2.121 -3.521) 7.655 27.896 ( 6.458 2.121 -3.521) 7.655 28.426 ( -3.463 -2.519 0.759) 4.349 28.426 ( -3.463 2.519 0.759) 4.349 ======================= Grid point 294 (104/140) ======================= q-point: ( 0.38 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 0.976 -1.433 6.680) 6.901 1.830 ( 0.976 1.433 6.680) 6.901 2.109 ( -7.438 -1.976 3.419) 8.421 2.109 ( -7.438 1.976 3.419) 8.421 2.385 ( 0.812 -3.265 -6.690) 7.488 2.385 ( 0.812 3.265 -6.690) 7.488 2.641 ( -8.014 -7.424 -9.247) 14.312 2.641 ( -8.014 7.424 -9.247) 14.312 3.678 ( 7.509 -1.725 2.589) 8.128 3.678 ( 7.509 1.725 2.589) 8.128 3.879 ( -2.754 -1.795 3.932) 5.125 3.879 ( -2.754 1.795 3.932) 5.125 15.769 ( 5.721 -2.350 -1.399) 6.341 15.769 ( 5.721 2.350 -1.399) 6.341 16.045 ( -10.174 -4.074 -2.166) 11.171 16.045 ( -10.174 4.074 -2.166) 11.171 17.163 ( 3.073 -1.716 4.477) 5.695 17.163 ( 3.073 1.716 4.477) 5.695 17.809 ( -27.200 -9.338 1.922) 28.823 17.809 ( -27.200 9.338 1.922) 28.823 18.428 ( 6.393 -7.971 -2.762) 10.584 18.428 ( 6.393 7.971 -2.762) 10.584 18.869 ( -14.464 -8.237 4.521) 17.248 18.869 ( -14.464 8.237 4.521) 17.248 22.931 ( 13.306 -2.774 -0.971) 13.627 22.931 ( 13.306 2.774 -0.971) 13.627 23.003 ( 9.167 -2.016 -0.384) 9.394 23.003 ( 9.167 2.016 -0.384) 9.394 25.894 ( 6.474 -7.118 1.712) 9.773 25.894 ( 6.474 7.118 1.712) 9.773 26.118 ( -4.995 -6.058 4.211) 8.909 26.118 ( -4.995 6.058 4.211) 8.909 28.039 ( 8.441 -2.372 -1.834) 8.957 28.039 ( 8.441 2.372 -1.834) 8.957 28.336 ( -6.083 -2.143 0.365) 6.460 28.336 ( -6.083 2.143 0.365) 6.460 ======================= Grid point 296 (105/140) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -5.946 -4.632 7.498) 10.632 1.925 ( -4.804 -4.288 7.498) 9.884 1.925 ( 4.804 4.288 7.498) 9.884 1.925 ( 5.946 4.632 7.498) 10.632 2.490 ( -7.419 -7.519 -10.497) 14.892 2.490 ( 5.382 -7.073 -10.497) 13.754 2.490 ( -5.382 7.073 -10.497) 13.754 2.490 ( 7.419 7.519 -10.497) 14.892 3.801 ( -5.370 -1.840 3.294) 6.563 3.801 ( -4.655 1.262 3.294) 5.840 3.801 ( 4.655 -1.262 3.294) 5.840 3.801 ( 5.370 1.840 3.294) 6.563 15.887 ( -5.324 -5.346 -2.483) 7.943 15.887 ( -1.209 -4.675 -2.483) 5.430 15.887 ( 1.209 4.675 -2.483) 5.430 15.887 ( 5.324 5.346 -2.483) 7.943 17.353 ( -16.030 -5.513 2.201) 17.094 17.353 ( -12.233 -1.888 2.201) 12.572 17.353 ( 12.233 1.888 2.201) 12.572 17.353 ( 16.030 5.513 2.201) 17.094 18.624 ( -10.306 -10.424 2.682) 14.902 18.624 ( 1.555 -9.094 2.682) 9.608 18.624 ( -1.555 9.094 2.682) 9.608 18.624 ( 10.306 10.424 2.682) 14.902 23.074 ( -0.991 -4.776 -0.773) 4.938 23.074 ( 0.435 -4.755 -0.773) 4.837 23.074 ( -0.435 4.755 -0.773) 4.837 23.074 ( 0.991 4.776 -0.773) 4.938 26.013 ( -5.919 -7.011 2.801) 9.594 26.013 ( 5.308 -6.888 2.801) 9.136 26.013 ( -5.308 6.888 2.801) 9.136 26.013 ( 5.919 7.011 2.801) 9.594 28.200 ( -8.143 -2.288 -0.463) 8.471 28.200 ( -7.577 1.736 -0.463) 7.787 28.200 ( 7.577 -1.736 -0.463) 7.787 28.200 ( 8.143 2.288 -0.463) 8.471 ======================= Grid point 351 (106/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 0.000 -16.131) 16.131 1.277 ( 0.000 0.000 16.131) 16.131 1.354 ( 0.000 0.000 -19.749) 19.749 1.354 ( 0.000 0.000 19.749) 19.749 2.270 ( 0.000 0.000 -26.484) 26.484 2.270 ( 0.000 0.000 26.484) 26.484 2.384 ( 0.000 0.000 -5.752) 5.752 2.384 ( 0.000 0.000 5.752) 5.752 2.970 ( 0.000 0.000 -17.480) 17.480 2.970 ( 0.000 0.000 17.480) 17.480 3.626 ( 0.000 0.000 -8.671) 8.671 3.626 ( 0.000 0.000 8.671) 8.671 16.083 ( 0.000 0.000 -10.508) 10.508 16.083 ( 0.000 0.000 10.508) 10.508 16.749 ( 0.000 0.000 -3.735) 3.735 16.749 ( 0.000 0.000 3.735) 3.735 17.506 ( 0.000 0.000 -14.223) 14.223 17.506 ( 0.000 0.000 14.223) 14.223 17.670 ( 0.000 0.000 -0.590) 0.590 17.670 ( 0.000 0.000 0.590) 0.590 19.283 ( 0.000 0.000 -1.682) 1.682 19.283 ( 0.000 0.000 1.682) 1.682 20.525 ( 0.000 0.000 -10.302) 10.302 20.525 ( 0.000 0.000 10.302) 10.302 22.361 ( 0.000 0.000 -10.981) 10.981 22.361 ( 0.000 0.000 10.981) 10.981 22.856 ( 0.000 0.000 -36.776) 36.776 22.856 ( 0.000 0.000 36.776) 36.776 25.092 ( 0.000 0.000 -16.284) 16.284 25.092 ( 0.000 0.000 16.284) 16.284 25.424 ( 0.000 0.000 -15.395) 15.395 25.424 ( 0.000 0.000 15.395) 15.395 28.039 ( 0.000 0.000 -14.340) 14.340 28.039 ( 0.000 0.000 14.340) 14.340 30.452 ( 0.000 0.000 -18.278) 18.278 30.452 ( 0.000 0.000 18.278) 18.278 ======================= Grid point 353 (107/140) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -3.207 0.000 -18.603) 18.878 1.311 ( -3.207 0.000 18.603) 18.878 1.331 ( 5.580 0.000 -15.403) 16.383 1.331 ( 5.580 0.000 15.403) 16.383 2.352 ( -3.378 0.000 -6.028) 6.910 2.352 ( -3.378 0.000 6.028) 6.910 2.364 ( 8.841 0.000 -25.731) 27.208 2.364 ( 8.841 0.000 25.731) 27.208 2.898 ( -7.281 0.000 -14.553) 16.273 2.898 ( -7.281 0.000 14.553) 16.273 3.592 ( -3.620 0.000 -7.046) 7.921 3.592 ( -3.620 0.000 7.046) 7.921 16.032 ( -4.193 0.000 -9.163) 10.077 16.032 ( -4.193 0.000 9.163) 10.077 16.733 ( -1.536 0.000 -4.317) 4.582 16.733 ( -1.536 0.000 4.317) 4.582 17.490 ( -1.566 0.000 -13.629) 13.719 17.490 ( -1.566 0.000 13.629) 13.719 17.624 ( -6.341 0.000 -3.685) 7.334 17.624 ( -6.341 0.000 3.685) 7.334 19.054 ( -18.032 0.000 -5.395) 18.822 19.054 ( -18.032 0.000 5.395) 18.822 20.708 ( 14.361 0.000 -14.429) 20.357 20.708 ( 14.361 0.000 14.429) 20.357 22.384 ( 3.583 0.000 -6.164) 7.130 22.384 ( 3.583 0.000 6.164) 7.130 23.045 ( 17.338 0.000 -29.708) 34.398 23.045 ( 17.338 0.000 29.708) 34.398 25.086 ( -0.543 0.000 -14.146) 14.156 25.086 ( -0.543 0.000 14.146) 14.156 25.436 ( 1.181 0.000 -13.310) 13.362 25.436 ( 1.181 0.000 13.310) 13.362 28.097 ( 6.017 0.000 -14.018) 15.255 28.097 ( 6.017 0.000 14.018) 15.255 30.338 ( -11.325 0.000 -14.141) 18.117 30.338 ( -11.325 0.000 14.141) 18.117 ======================= Grid point 355 (108/140) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 2.520 0.000 -13.686) 13.916 1.294 ( 2.520 0.000 13.686) 13.916 1.475 ( 9.339 0.000 -13.597) 16.495 1.475 ( 9.339 0.000 13.597) 16.495 2.258 ( -6.426 0.000 -6.767) 9.332 2.258 ( -6.426 0.000 6.767) 9.332 2.514 ( 1.289 0.000 -13.840) 13.900 2.514 ( 1.289 0.000 13.840) 13.900 2.755 ( -2.392 0.000 -6.641) 7.059 2.755 ( -2.392 0.000 6.641) 7.059 3.493 ( -6.742 0.000 -8.745) 11.042 3.493 ( -6.742 0.000 8.745) 11.042 15.981 ( -0.035 0.000 -7.449) 7.449 15.981 ( -0.035 0.000 7.449) 7.449 16.697 ( -2.161 0.000 -4.656) 5.133 16.697 ( -2.161 0.000 4.656) 5.133 17.386 ( -18.593 0.000 -10.767) 21.486 17.386 ( -18.593 0.000 10.767) 21.486 17.452 ( -2.226 0.000 -11.339) 11.555 17.452 ( -2.226 0.000 11.339) 11.555 18.786 ( -8.781 0.000 -6.976) 11.214 18.786 ( -8.781 0.000 6.976) 11.214 20.939 ( 9.070 0.000 -15.587) 18.034 20.939 ( 9.070 0.000 15.587) 18.034 22.511 ( 9.337 0.000 -4.430) 10.335 22.511 ( 9.337 0.000 4.430) 10.335 23.396 ( 17.454 0.000 -20.560) 26.969 23.396 ( 17.454 0.000 20.560) 26.969 25.074 ( -0.601 0.000 -9.531) 9.550 25.074 ( -0.601 0.000 9.531) 9.550 25.463 ( 1.499 0.000 -8.866) 8.991 25.463 ( 1.499 0.000 8.866) 8.991 28.255 ( 10.182 0.000 -12.576) 16.181 28.255 ( 10.182 0.000 12.576) 16.181 30.071 ( -15.675 0.000 -6.003) 16.785 30.071 ( -15.675 0.000 6.003) 16.785 ======================= Grid point 357 (109/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 8.879 0.000 -7.163) 11.408 1.411 ( 8.879 0.000 7.163) 11.408 1.666 ( 10.281 0.000 -10.967) 15.033 1.666 ( 10.281 0.000 10.967) 15.033 2.116 ( -8.339 0.000 -7.428) 11.168 2.116 ( -8.339 0.000 7.428) 11.168 2.332 ( -13.774 0.000 -5.564) 14.855 2.332 ( -13.774 0.000 5.564) 14.855 2.900 ( 11.922 0.000 -20.311) 23.552 2.900 ( 11.922 0.000 20.311) 23.552 3.341 ( -9.273 0.000 -13.851) 16.669 3.341 ( -9.273 0.000 13.851) 16.669 16.048 ( 6.696 0.000 -6.787) 9.534 16.048 ( 6.696 0.000 6.787) 9.534 16.660 ( -1.521 0.000 -3.167) 3.513 16.660 ( -1.521 0.000 3.167) 3.513 16.994 ( -20.237 0.000 -11.780) 23.416 16.994 ( -20.237 0.000 11.780) 23.416 17.415 ( -1.581 0.000 -6.631) 6.817 17.415 ( -1.581 0.000 6.631) 6.817 18.700 ( -1.680 0.000 -5.080) 5.351 18.700 ( -1.680 0.000 5.080) 5.351 21.050 ( 3.231 0.000 -9.898) 10.412 21.050 ( 3.231 0.000 9.898) 10.412 22.691 ( 8.254 0.000 -4.595) 9.447 22.691 ( 8.254 0.000 4.595) 9.447 23.650 ( 9.038 0.000 -11.534) 14.653 23.650 ( 9.038 0.000 11.534) 14.653 25.065 ( -0.337 0.000 -4.637) 4.649 25.065 ( -0.337 0.000 4.637) 4.649 25.487 ( 0.968 0.000 -4.263) 4.371 25.487 ( 0.968 0.000 4.263) 4.371 28.450 ( 9.295 0.000 -8.519) 12.608 28.450 ( 9.295 0.000 8.519) 12.608 29.798 ( -11.994 0.000 -0.678) 12.013 29.798 ( -11.994 0.000 0.678) 12.013 ======================= Grid point 359 (110/140) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.804 ( -0.000 0.000 -0.000) 0.000 1.804 ( -0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 -0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.182 ( -0.000 0.000 -0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 16.150 ( 0.000 0.000 0.000) 0.000 16.150 ( 0.000 0.000 0.000) 0.000 16.645 ( 0.000 0.000 0.000) 0.000 16.645 ( 0.000 0.000 0.000) 0.000 16.760 ( -0.000 0.000 -0.000) 0.000 16.760 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 -0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 18.688 ( 0.000 0.000 0.000) 0.000 18.688 ( 0.000 0.000 0.000) 0.000 21.078 ( 0.000 0.000 -0.000) 0.000 21.078 ( 0.000 0.000 0.000) 0.000 22.776 ( 0.000 0.000 0.000) 0.000 22.776 ( 0.000 0.000 0.000) 0.000 23.734 ( 0.000 0.000 -0.000) 0.000 23.734 ( 0.000 0.000 0.000) 0.000 25.062 ( 0.000 0.000 0.000) 0.000 25.062 ( 0.000 0.000 0.000) 0.000 25.497 ( 0.000 0.000 0.000) 0.000 25.497 ( 0.000 0.000 0.000) 0.000 28.549 ( 0.000 0.000 0.000) 0.000 28.549 ( 0.000 0.000 0.000) 0.000 29.673 ( 0.000 0.000 0.000) 0.000 29.673 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 369 (111/140) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 2.609 -5.457) 6.048 1.300 ( 0.000 2.609 5.457) 6.048 1.463 ( 0.000 9.231 -7.537) 11.917 1.463 ( 0.000 9.231 7.537) 11.917 2.245 ( 0.000 1.668 -19.216) 19.288 2.245 ( 0.000 1.668 19.216) 19.288 2.564 ( 0.000 13.266 -10.661) 17.019 2.564 ( 0.000 13.266 10.661) 17.019 2.958 ( 0.000 -0.827 -16.536) 16.556 2.958 ( 0.000 -0.827 16.536) 16.556 3.600 ( 0.000 -2.513 -8.459) 8.824 3.600 ( 0.000 -2.513 8.459) 8.824 16.066 ( 0.000 -1.741 -10.348) 10.494 16.066 ( 0.000 -1.741 10.348) 10.494 16.712 ( 0.000 -3.414 -2.369) 4.155 16.712 ( 0.000 -3.414 2.369) 4.155 17.499 ( 0.000 -0.469 -11.091) 11.101 17.499 ( 0.000 -0.469 11.091) 11.101 17.696 ( 0.000 2.353 -1.385) 2.730 17.696 ( 0.000 2.353 1.385) 2.730 19.307 ( 0.000 2.004 -1.395) 2.441 19.307 ( 0.000 2.004 1.395) 2.441 20.501 ( 0.000 -2.111 -15.255) 15.401 20.501 ( 0.000 -2.111 15.255) 15.401 22.313 ( 0.000 -4.612 -11.304) 12.209 22.313 ( 0.000 -4.612 11.304) 12.209 22.727 ( 0.000 -10.877 -31.051) 32.901 22.727 ( 0.000 -10.877 31.051) 32.901 25.250 ( 0.000 13.528 -18.857) 23.208 25.250 ( 0.000 13.528 18.857) 23.208 25.515 ( 0.000 8.340 -16.070) 18.105 25.515 ( 0.000 8.340 16.070) 18.105 27.982 ( 0.000 -5.298 -12.946) 13.988 27.982 ( 0.000 -5.298 12.946) 13.988 30.277 ( 0.000 -16.392 -15.538) 22.586 30.277 ( 0.000 -16.392 15.538) 22.586 ======================= Grid point 371 (112/140) ======================= q-point: ( 0.12 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -0.026 2.095 -6.681) 7.002 1.311 ( -0.026 2.095 6.681) 7.002 1.457 ( 1.778 9.307 -5.052) 10.739 1.457 ( 1.778 9.307 5.052) 10.739 2.308 ( 4.709 1.872 -16.059) 16.840 2.308 ( 4.709 1.872 16.059) 16.840 2.560 ( 0.214 12.581 -13.168) 18.213 2.560 ( 0.214 12.581 13.168) 18.213 2.887 ( -7.008 -0.705 -13.381) 15.122 2.887 ( -7.008 -0.705 13.381) 15.122 3.569 ( -3.234 -2.108 -6.783) 7.804 3.569 ( -3.234 -2.108 6.783) 7.804 16.028 ( -3.222 -0.678 -9.101) 9.678 16.028 ( -3.222 -0.678 9.101) 9.678 16.694 ( -1.827 -3.658 -2.567) 4.828 16.694 ( -1.827 -3.658 2.567) 4.828 17.459 ( -4.187 -2.566 -10.876) 11.933 17.459 ( -4.187 -2.566 10.876) 11.933 17.661 ( -4.732 3.280 -2.463) 6.263 17.661 ( -4.732 3.280 2.463) 6.263 19.094 ( -17.340 3.534 -4.031) 18.150 19.094 ( -17.340 3.534 4.031) 18.150 20.621 ( 9.310 -7.993 -14.565) 19.045 20.621 ( 9.310 -7.993 14.565) 19.045 22.363 ( 5.847 -1.915 -6.023) 8.610 22.363 ( 5.847 -1.915 6.023) 8.610 22.923 ( 18.108 -10.385 -24.587) 32.253 22.923 ( 18.108 -10.385 24.587) 32.253 25.246 ( -0.486 13.563 -16.305) 21.214 25.246 ( -0.486 13.563 16.305) 21.214 25.528 ( 1.295 8.432 -13.595) 16.050 25.528 ( 1.295 8.432 13.595) 16.050 28.042 ( 6.172 -5.178 -12.808) 15.131 28.042 ( 6.172 -5.178 12.808) 15.131 30.172 ( -10.448 -15.552 -12.069) 22.286 30.172 ( -10.448 -15.552 12.069) 22.286 ======================= Grid point 373 (113/140) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 2.036 2.222 -11.707) 12.088 1.313 ( 2.036 2.222 11.707) 12.088 1.565 ( 8.568 7.748 -12.965) 17.365 1.565 ( 8.568 7.748 12.965) 17.365 2.325 ( -3.598 5.960 -8.869) 11.275 2.325 ( -3.598 5.960 8.869) 11.275 2.559 ( -5.698 3.897 -6.677) 9.604 2.559 ( -5.698 3.897 6.677) 9.604 2.778 ( 1.398 3.017 -9.878) 10.423 2.778 ( 1.398 3.017 9.878) 10.423 3.481 ( -6.112 -1.085 -8.336) 10.394 3.481 ( -6.112 -1.085 8.336) 10.394 15.989 ( 0.067 0.398 -7.259) 7.271 15.989 ( 0.067 0.398 7.259) 7.271 16.650 ( -2.630 -4.163 -2.691) 5.611 16.650 ( -2.630 -4.163 2.691) 5.611 17.325 ( -11.459 -4.925 -7.673) 14.644 17.325 ( -11.459 -4.925 7.673) 14.644 17.509 ( -9.346 4.673 -1.944) 10.629 17.509 ( -9.346 4.673 1.944) 10.629 18.822 ( -9.667 3.028 -6.180) 11.867 18.822 ( -9.667 3.028 6.180) 11.867 20.767 ( 5.628 -15.738 -13.348) 21.389 20.767 ( 5.628 -15.738 13.348) 21.389 22.526 ( 10.529 1.412 -4.235) 11.436 22.526 ( 10.529 1.412 4.235) 11.436 23.294 ( 18.813 -8.561 -15.882) 26.067 23.294 ( 18.813 -8.561 15.882) 26.067 25.233 ( -0.778 13.470 -10.747) 17.250 25.233 ( -0.778 13.470 10.747) 17.250 25.559 ( 1.850 8.826 -8.419) 12.337 25.559 ( 1.850 8.826 8.419) 12.337 28.204 ( 10.528 -4.782 -11.845) 16.553 28.204 ( 10.528 -4.782 11.845) 16.553 29.922 ( -14.943 -14.050 -5.056) 21.125 29.922 ( -14.943 -14.050 5.056) 21.125 ======================= Grid point 375 (114/140) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 7.843 0.762 -6.552) 10.249 1.413 ( 7.843 0.762 6.552) 10.249 1.744 ( 9.529 6.762 -11.147) 16.149 1.744 ( 9.529 6.762 11.147) 16.149 2.209 ( -7.713 8.125 -7.430) 13.443 2.209 ( -7.713 8.125 7.430) 13.443 2.337 ( -13.292 0.633 -4.887) 14.177 2.337 ( -13.292 0.633 4.887) 14.177 2.934 ( 11.007 3.531 -18.784) 22.056 2.934 ( 11.007 3.531 18.784) 22.056 3.342 ( -8.486 0.282 -13.002) 15.529 3.342 ( -8.486 0.282 13.002) 15.529 16.045 ( 5.430 -0.650 -6.010) 8.126 16.045 ( 5.430 -0.650 6.010) 8.126 16.600 ( -2.569 -4.696 -2.741) 6.014 16.600 ( -2.569 -4.696 2.741) 6.014 17.034 ( -16.104 2.477 -7.339) 17.870 17.034 ( -16.104 2.477 7.339) 17.870 17.385 ( -4.048 -2.093 -3.991) 6.058 17.385 ( -4.048 -2.093 3.991) 6.058 18.720 ( -2.271 1.573 -4.606) 5.371 18.720 ( -2.271 1.573 4.606) 5.371 20.836 ( 2.044 -19.605 -8.355) 21.409 20.836 ( 2.044 -19.605 8.355) 21.409 22.714 ( 8.148 2.381 -3.759) 9.284 22.714 ( 8.148 2.381 3.759) 9.284 23.574 ( 10.220 -6.560 -8.339) 14.732 23.574 ( 10.220 -6.560 8.339) 14.732 25.219 ( -0.645 13.167 -5.061) 14.121 25.219 ( -0.645 13.167 5.061) 14.121 25.591 ( 1.324 9.414 -3.660) 10.187 25.591 ( 1.324 9.414 3.660) 10.187 28.407 ( 9.845 -3.986 -8.353) 13.513 28.407 ( 9.845 -3.986 8.353) 13.513 29.656 ( -11.978 -13.415 -0.980) 18.011 29.656 ( -11.978 -13.415 0.980) 18.011 ======================= Grid point 377 (115/140) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -0.000 -0.278 0.000) 0.278 1.519 ( 0.000 -0.278 0.000) 0.278 1.861 ( -0.000 5.028 -0.000) 5.028 1.861 ( -0.000 5.028 0.000) 5.028 2.105 ( 0.000 9.210 0.000) 9.210 2.105 ( 0.000 9.210 0.000) 9.210 2.182 ( 0.000 1.718 0.000) 1.718 2.182 ( 0.000 1.718 -0.000) 1.718 3.105 ( 0.000 1.931 0.000) 1.931 3.105 ( 0.000 1.931 0.000) 1.931 3.197 ( -0.000 1.737 -0.000) 1.737 3.197 ( 0.000 1.737 -0.000) 1.737 16.124 ( 0.000 -2.641 0.000) 2.641 16.124 ( 0.000 -2.641 0.000) 2.641 16.565 ( 0.000 -4.683 -0.000) 4.683 16.565 ( 0.000 -4.683 0.000) 4.683 16.857 ( 0.000 6.338 -0.000) 6.338 16.857 ( 0.000 6.338 0.000) 6.338 17.347 ( 0.000 -4.673 -0.000) 4.673 17.347 ( 0.000 -4.673 0.000) 4.673 18.703 ( 0.000 1.095 0.000) 1.095 18.703 ( 0.000 1.095 0.000) 1.095 20.854 ( 0.000 -20.588 0.000) 20.588 20.854 ( 0.000 -20.588 0.000) 20.588 22.796 ( 0.000 2.319 0.000) 2.319 22.796 ( 0.000 2.319 0.000) 2.319 23.670 ( 0.000 -5.651 -0.000) 5.651 23.670 ( 0.000 -5.651 0.000) 5.651 25.212 ( 0.000 12.988 0.000) 12.988 25.212 ( 0.000 12.988 0.000) 12.988 25.604 ( 0.000 9.701 0.000) 9.701 25.604 ( 0.000 9.701 0.000) 9.701 28.514 ( 0.000 -3.287 0.000) 3.287 28.514 ( 0.000 -3.287 0.000) 3.287 29.529 ( 0.000 -13.630 0.000) 13.630 29.529 ( -0.000 -13.630 0.000) 13.630 ======================= Grid point 387 (116/140) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.000 5.113 -5.718) 7.671 1.380 ( 0.000 5.113 5.718) 7.671 1.669 ( 0.000 10.039 -3.493) 10.629 1.669 ( 0.000 10.039 3.493) 10.629 2.376 ( 0.000 10.854 -12.629) 16.652 2.376 ( 0.000 10.854 12.629) 16.652 2.804 ( 0.000 5.742 -15.187) 16.236 2.804 ( 0.000 5.742 15.187) 16.236 3.002 ( 0.000 9.327 -9.616) 13.396 3.002 ( 0.000 9.327 9.616) 13.396 3.529 ( 0.000 -4.371 -7.745) 8.893 3.529 ( 0.000 -4.371 7.745) 8.893 16.003 ( 0.000 -4.836 -8.163) 9.488 16.003 ( 0.000 -4.836 8.163) 9.488 16.626 ( 0.000 -4.506 -12.403) 13.196 16.626 ( 0.000 -4.506 12.403) 13.196 17.495 ( 0.000 0.209 -5.827) 5.831 17.495 ( 0.000 0.209 5.827) 5.831 17.756 ( 0.000 3.333 -1.613) 3.703 17.756 ( 0.000 3.333 1.613) 3.703 19.342 ( 0.000 0.686 -1.350) 1.514 19.342 ( 0.000 0.686 1.350) 1.514 20.455 ( 0.000 -2.145 -24.468) 24.561 20.455 ( 0.000 -2.145 24.468) 24.561 22.181 ( 0.000 -8.208 -12.479) 14.937 22.181 ( 0.000 -8.208 12.479) 14.937 22.499 ( 0.000 -10.007 -19.633) 22.037 22.499 ( 0.000 -10.007 19.633) 22.037 25.540 ( 0.000 12.818 -21.623) 25.137 25.540 ( 0.000 12.818 21.623) 25.137 25.728 ( 0.000 12.024 -15.329) 19.482 25.728 ( 0.000 12.024 15.329) 19.482 27.847 ( 0.000 -7.240 -9.371) 11.842 27.847 ( 0.000 -7.240 9.371) 11.842 29.845 ( 0.000 -24.591 -10.673) 26.808 29.845 ( 0.000 -24.591 10.673) 26.808 ======================= Grid point 389 (117/140) ======================= q-point: ( 0.12 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 0.352 5.374 -4.280) 6.879 1.389 ( 0.352 5.374 4.280) 6.879 1.659 ( 0.665 9.702 -5.922) 11.386 1.659 ( 0.665 9.702 5.922) 11.386 2.430 ( 4.267 9.504 -12.047) 15.926 2.430 ( 4.267 9.504 12.047) 15.926 2.782 ( -2.719 4.832 -13.240) 14.354 2.782 ( -2.719 4.832 13.240) 14.354 2.937 ( -5.538 9.713 -4.800) 12.168 2.937 ( -5.538 9.713 4.800) 12.168 3.514 ( -1.623 -2.911 -5.826) 6.712 3.514 ( -1.623 -2.911 5.826) 6.712 15.987 ( -1.321 -3.819 -7.324) 8.365 15.987 ( -1.321 -3.819 7.324) 8.365 16.605 ( -2.036 -4.349 -11.809) 12.748 16.605 ( -2.036 -4.349 11.809) 12.748 17.407 ( -8.544 -2.184 -6.455) 10.929 17.407 ( -8.544 -2.184 6.455) 10.929 17.742 ( -2.390 4.388 -2.153) 5.441 17.742 ( -2.390 4.388 2.153) 5.441 19.168 ( -15.799 2.804 -5.135) 16.848 19.168 ( -15.799 2.804 5.135) 16.848 20.419 ( -2.886 -11.017 -16.579) 20.114 20.419 ( -2.886 -11.017 16.579) 20.114 22.313 ( 11.845 -2.913 -6.407) 13.778 22.313 ( 11.845 -2.913 6.407) 13.778 22.698 ( 19.303 -10.447 -15.662) 26.964 22.698 ( 19.303 -10.447 15.662) 26.964 25.536 ( -0.448 12.995 -18.536) 22.642 25.536 ( -0.448 12.995 18.536) 22.642 25.742 ( 1.483 11.912 -12.560) 17.373 25.742 ( 1.483 11.912 12.560) 17.373 27.909 ( 6.388 -7.209 -9.654) 13.637 27.909 ( 6.388 -7.209 9.654) 13.637 29.760 ( -8.571 -23.544 -8.416) 26.431 29.760 ( -8.571 -23.544 8.416) 26.431 ======================= Grid point 391 (118/140) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 1.075 5.598 -7.977) 9.804 1.392 ( 1.075 5.598 7.977) 9.804 1.738 ( 7.309 8.316 -13.324) 17.323 1.738 ( 7.309 8.316 13.324) 17.323 2.460 ( -2.669 5.683 -11.029) 12.691 2.460 ( -2.669 5.683 11.029) 12.691 2.643 ( -11.873 5.023 -2.031) 13.051 2.643 ( -11.873 5.023 2.031) 13.051 2.914 ( 4.467 9.962 -12.913) 16.910 2.914 ( 4.467 9.962 12.913) 16.910 3.463 ( -3.862 0.008 -6.892) 7.901 3.463 ( -3.862 0.008 6.892) 7.901 15.972 ( 0.239 -2.665 -5.548) 6.160 15.972 ( 0.239 -2.665 5.548) 6.160 16.557 ( -2.861 -4.241 -9.981) 11.215 16.557 ( -2.861 -4.241 9.981) 11.215 17.216 ( -10.516 -5.179 -6.767) 13.536 17.216 ( -10.516 -5.179 6.767) 13.536 17.625 ( -10.585 6.487 -2.737) 12.713 17.625 ( -10.585 6.487 2.737) 12.713 18.878 ( -12.150 1.661 -6.691) 13.969 18.878 ( -12.150 1.661 6.691) 13.969 20.370 ( -2.101 -21.706 -9.699) 23.867 20.370 ( -2.101 -21.706 9.699) 23.867 22.563 ( 13.547 2.059 -3.847) 14.232 22.563 ( 13.547 2.059 3.847) 14.232 23.107 ( 21.118 -8.938 -8.278) 24.380 23.107 ( 21.118 -8.938 8.278) 24.380 25.524 ( -0.824 13.337 -11.975) 17.943 25.524 ( -0.824 13.337 11.975) 17.943 25.780 ( 2.330 11.838 -7.108) 14.004 25.780 ( 2.330 11.838 7.108) 14.004 28.078 ( 11.144 -7.011 -9.784) 16.403 28.078 ( 11.144 -7.011 9.784) 16.403 29.547 ( -13.249 -21.496 -3.727) 25.524 29.547 ( -13.249 -21.496 3.727) 25.524 ======================= Grid point 393 (119/140) ======================= q-point: ( 0.38 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 5.863 4.034 -4.872) 8.625 1.460 ( 5.863 4.034 4.872) 8.625 1.895 ( 7.881 7.185 -11.447) 15.645 1.895 ( 7.881 7.185 11.447) 15.645 2.324 ( -9.859 0.944 -6.868) 12.053 2.324 ( -9.859 0.944 6.868) 12.053 2.428 ( -9.481 9.116 -7.302) 15.043 2.428 ( -9.481 9.116 7.302) 15.043 3.051 ( 8.627 8.062 -14.305) 18.549 3.051 ( 8.627 8.062 14.305) 18.549 3.369 ( -6.053 2.986 -10.110) 12.156 3.369 ( -6.053 2.986 10.110) 12.156 16.003 ( 2.725 -3.785 -3.390) 5.766 16.003 ( 2.725 -3.785 3.390) 5.766 16.506 ( -2.349 -4.370 -6.584) 8.244 16.506 ( -2.349 -4.370 6.584) 8.244 17.049 ( -6.433 -1.007 -6.265) 9.036 17.049 ( -6.433 -1.007 6.265) 9.036 17.380 ( -12.949 2.400 -3.460) 13.616 17.380 ( -12.949 2.400 3.460) 13.616 18.739 ( -3.419 -0.346 -4.446) 5.619 18.739 ( -3.419 -0.346 4.446) 5.619 20.341 ( -0.993 -27.092 -5.475) 27.658 20.341 ( -0.993 -27.092 5.475) 27.658 22.783 ( 8.818 4.066 -2.568) 10.044 22.783 ( 8.818 4.066 2.568) 10.044 23.425 ( 11.782 -7.411 -3.650) 14.390 23.425 ( 11.782 -7.411 3.650) 14.390 25.508 ( -0.699 13.640 -5.585) 14.755 25.508 ( -0.699 13.640 5.585) 14.755 25.821 ( 1.772 11.971 -2.801) 12.421 25.821 ( 1.772 11.971 2.801) 12.421 28.300 ( 11.219 -6.167 -7.765) 14.973 28.300 ( 11.219 -6.167 7.765) 14.973 29.297 ( -12.068 -20.514 -2.167) 23.899 29.297 ( -12.068 -20.514 2.167) 23.899 ======================= Grid point 395 (120/140) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -0.000 2.836 0.000) 2.836 1.543 ( 0.000 2.836 0.000) 2.836 1.969 ( 0.000 4.797 0.000) 4.797 1.969 ( 0.000 4.797 0.000) 4.797 2.235 ( -0.000 3.189 0.000) 3.189 2.235 ( 0.000 3.189 0.000) 3.189 2.304 ( 0.000 9.040 -0.000) 9.040 2.304 ( 0.000 9.040 0.000) 9.040 3.181 ( 0.000 5.905 0.000) 5.905 3.181 ( 0.000 5.905 0.000) 5.905 3.266 ( 0.000 5.457 -0.000) 5.457 3.266 ( 0.000 5.457 0.000) 5.457 16.040 ( 0.000 -5.548 0.000) 5.548 16.040 ( 0.000 -5.548 0.000) 5.548 16.480 ( 0.000 -4.156 -0.000) 4.156 16.480 ( 0.000 -4.156 0.000) 4.156 16.988 ( 0.000 6.875 0.000) 6.875 16.988 ( -0.000 6.875 0.000) 6.875 17.239 ( 0.000 -5.179 -0.000) 5.179 17.239 ( 0.000 -5.179 0.000) 5.179 18.712 ( 0.000 -0.649 0.000) 0.649 18.712 ( 0.000 -0.649 0.000) 0.649 20.332 ( 0.000 -28.669 0.000) 28.669 20.332 ( 0.000 -28.669 0.000) 28.669 22.870 ( 0.000 4.522 0.000) 4.522 22.870 ( 0.000 4.522 0.000) 4.522 23.537 ( 0.000 -6.846 -0.000) 6.846 23.537 ( 0.000 -6.846 0.000) 6.846 25.501 ( 0.000 13.772 -0.000) 13.772 25.501 ( 0.000 13.772 -0.000) 13.772 25.839 ( 0.000 12.072 0.000) 12.072 25.839 ( 0.000 12.072 0.000) 12.072 28.428 ( 0.000 -4.914 0.000) 4.914 28.428 ( 0.000 -4.914 0.000) 4.914 29.163 ( 0.000 -21.111 0.000) 21.111 29.163 ( -0.000 -21.111 0.000) 21.111 ======================= Grid point 405 (121/140) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 0.000 6.862 -9.374) 11.617 1.503 ( 0.000 6.862 9.374) 11.617 1.857 ( 0.000 8.552 -4.515) 9.671 1.857 ( 0.000 8.552 4.515) 9.671 2.618 ( 0.000 9.537 -7.427) 12.088 2.618 ( 0.000 9.537 7.427) 12.088 2.849 ( 0.000 4.057 -13.615) 14.206 2.849 ( 0.000 4.057 13.615) 14.206 3.269 ( 0.000 10.362 -6.877) 12.436 3.269 ( 0.000 10.362 6.877) 12.436 3.451 ( 0.000 -0.090 -5.884) 5.885 3.451 ( 0.000 -0.090 5.884) 5.885 15.864 ( 0.000 -8.509 -2.640) 8.909 15.864 ( 0.000 -8.509 2.640) 8.909 16.555 ( 0.000 -2.065 -15.291) 15.430 16.555 ( 0.000 -2.065 15.291) 15.430 17.510 ( 0.000 1.233 -2.729) 2.995 17.510 ( 0.000 1.233 2.729) 2.995 17.825 ( 0.000 3.357 -0.426) 3.384 17.825 ( 0.000 3.357 0.426) 3.384 19.307 ( 0.000 -4.543 -2.821) 5.348 19.307 ( 0.000 -4.543 2.821) 5.348 20.420 ( 0.000 -1.220 -29.064) 29.089 20.420 ( 0.000 -1.220 29.064) 29.089 21.995 ( 0.000 -9.522 -11.719) 15.099 21.995 ( 0.000 -9.522 11.719) 15.099 22.348 ( 0.000 -4.826 -10.569) 11.619 22.348 ( 0.000 -4.826 10.569) 11.619 25.715 ( 0.000 4.385 -19.941) 20.418 25.715 ( 0.000 4.385 19.941) 20.418 25.986 ( 0.000 12.506 -12.371) 17.591 25.986 ( 0.000 12.506 12.371) 17.591 27.720 ( 0.000 -4.631 -4.926) 6.761 27.720 ( 0.000 -4.631 4.926) 6.761 29.336 ( 0.000 -24.449 -7.313) 25.520 29.336 ( 0.000 -24.449 7.313) 25.520 ======================= Grid point 407 (122/140) ======================= q-point: ( 0.12 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 1.256 7.307 -5.927) 9.492 1.520 ( 1.256 7.307 5.927) 9.492 1.837 ( -0.732 7.858 -5.885) 9.844 1.837 ( -0.732 7.858 5.885) 9.844 2.610 ( -2.027 5.047 -8.576) 10.155 2.610 ( -2.027 5.047 8.576) 10.155 2.862 ( 0.814 7.628 -9.382) 12.119 2.862 ( 0.814 7.628 9.382) 12.119 3.163 ( -7.773 7.125 -4.430) 11.437 3.163 ( -7.773 7.125 4.430) 11.437 3.498 ( 2.733 3.790 -3.363) 5.757 3.498 ( 2.733 3.790 3.363) 5.757 15.866 ( 0.198 -7.749 -2.232) 8.066 15.866 ( 0.198 -7.749 2.232) 8.066 16.541 ( -1.620 -1.875 -14.724) 14.931 16.541 ( -1.620 -1.875 14.724) 14.931 17.379 ( -12.300 -0.454 -3.791) 12.879 17.379 ( -12.300 -0.454 3.791) 12.879 17.833 ( 0.033 4.460 -2.436) 5.082 17.833 ( 0.033 4.460 2.436) 5.082 19.174 ( -13.838 -2.731 -8.455) 16.444 19.174 ( -13.838 -2.731 8.455) 16.444 20.203 ( -16.902 -9.657 -18.962) 27.176 20.203 ( -16.902 -9.657 18.962) 27.176 22.242 ( 19.952 -4.194 -7.413) 21.694 22.242 ( 19.952 -4.194 7.413) 21.694 22.529 ( 18.495 -5.815 -9.277) 21.493 22.529 ( 18.495 -5.815 9.277) 21.493 25.722 ( 0.606 5.107 -18.616) 19.314 25.722 ( 0.606 5.107 18.616) 19.314 25.990 ( 0.480 11.744 -11.507) 16.449 25.990 ( 0.480 11.744 11.507) 16.449 27.780 ( 6.193 -4.869 -5.696) 9.721 27.780 ( 6.193 -4.869 5.696) 9.721 29.273 ( -6.489 -23.378 -6.061) 25.008 29.273 ( -6.489 -23.378 6.061) 25.008 ======================= Grid point 409 (123/140) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 0.503 7.932 -3.673) 8.756 1.532 ( 0.503 7.932 3.673) 8.756 1.883 ( 5.782 5.849 -12.840) 15.248 1.883 ( 5.782 5.849 12.840) 15.248 2.511 ( -8.450 0.285 -7.369) 11.215 2.511 ( -8.450 0.285 7.369) 11.215 2.786 ( -9.816 6.981 -3.456) 12.531 2.786 ( -9.816 6.981 3.456) 12.531 3.121 ( 4.488 9.464 -9.214) 13.950 3.121 ( 4.488 9.464 9.214) 13.950 3.522 ( -0.385 6.629 -4.357) 7.942 3.522 ( -0.385 6.629 4.357) 7.942 15.875 ( 0.908 -6.317 -1.236) 6.500 15.875 ( 0.908 -6.317 1.236) 6.500 16.489 ( -3.925 -2.880 -12.336) 13.262 16.489 ( -3.925 -2.880 12.336) 13.262 17.138 ( -10.833 -2.026 -4.636) 11.956 17.138 ( -10.833 -2.026 4.636) 11.956 17.767 ( -9.022 7.492 -5.272) 12.857 17.767 ( -9.022 7.492 5.272) 12.857 18.862 ( -15.372 -3.607 -9.694) 18.528 18.862 ( -15.372 -3.607 9.694) 18.528 19.939 ( -10.312 -19.892 -9.292) 24.257 19.939 ( -10.312 -19.892 9.292) 24.257 22.599 ( 17.031 1.232 -4.172) 17.578 22.599 ( 17.031 1.232 4.172) 17.578 22.947 ( 22.264 -6.713 -3.124) 23.463 22.947 ( 22.264 -6.713 3.124) 23.463 25.733 ( 0.429 6.922 -14.048) 15.666 25.733 ( 0.429 6.922 14.048) 15.666 26.007 ( 1.331 9.924 -8.384) 13.059 26.007 ( 1.331 9.924 8.384) 13.059 27.945 ( 11.046 -5.487 -6.875) 14.120 27.945 ( 11.046 -5.487 6.875) 14.120 29.104 ( -10.910 -20.943 -3.634) 23.892 29.104 ( -10.910 -20.943 3.634) 23.892 ======================= Grid point 411 (124/140) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 3.901 6.692 -2.555) 8.157 1.572 ( 3.901 6.692 2.555) 8.157 2.016 ( 6.416 4.729 -10.813) 13.433 2.016 ( 6.416 4.729 10.813) 13.433 2.327 ( -8.693 -0.256 -1.236) 8.784 2.327 ( -8.693 -0.256 1.236) 8.784 2.577 ( -10.880 4.433 -9.942) 15.390 2.577 ( -10.880 4.433 9.942) 15.390 3.247 ( 7.343 10.784 -8.763) 15.717 3.247 ( 7.343 10.784 8.763) 15.717 3.485 ( -3.306 8.550 -5.904) 10.904 3.485 ( -3.306 8.550 5.904) 10.904 15.899 ( 1.410 -5.787 -0.235) 5.961 15.899 ( 1.410 -5.787 0.235) 5.961 16.408 ( -3.776 -5.852 -7.032) 9.897 16.408 ( -3.776 -5.852 7.032) 9.897 17.032 ( 0.205 0.214 -3.326) 3.339 17.032 ( 0.205 0.214 3.326) 3.339 17.478 ( -19.322 6.876 -5.841) 21.325 17.478 ( -19.322 6.876 5.841) 21.325 18.689 ( -3.551 -4.724 -5.105) 7.810 18.689 ( -3.551 -4.724 5.105) 7.810 19.802 ( -4.569 -24.874 -4.527) 25.693 19.802 ( -4.569 -24.874 4.527) 25.693 22.860 ( 9.983 3.133 -2.152) 10.683 22.860 ( 9.983 3.133 2.152) 10.683 23.284 ( 12.516 -6.482 -0.485) 14.104 23.284 ( 12.516 -6.482 0.485) 14.104 25.736 ( 0.022 8.594 -7.132) 11.168 25.736 ( 0.023 8.594 7.132) 11.168 26.035 ( 1.358 8.359 -3.943) 9.341 26.035 ( 1.358 8.359 3.943) 9.341 28.174 ( 12.329 -5.823 -6.522) 15.114 28.174 ( 12.329 -5.823 6.522) 15.114 28.882 ( -11.838 -19.022 -3.258) 22.640 28.882 ( -11.838 -19.022 3.258) 22.640 ======================= Grid point 413 (125/140) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -0.000 5.621 0.000) 5.621 1.631 ( 0.000 5.621 0.000) 5.621 2.050 ( 0.000 3.430 0.000) 3.430 2.050 ( 0.000 3.430 0.000) 3.430 2.285 ( 0.000 1.214 -0.000) 1.214 2.285 ( 0.000 1.214 0.000) 1.214 2.435 ( -0.000 3.515 -0.000) 3.515 2.435 ( -0.000 3.515 0.000) 3.515 3.349 ( -0.000 10.365 -0.000) 10.365 3.349 ( 0.000 10.365 0.000) 10.365 3.424 ( 0.000 9.677 -0.000) 9.677 3.424 ( 0.000 9.677 0.000) 9.677 15.915 ( 0.000 -6.048 0.000) 6.048 15.915 ( 0.000 -6.048 0.000) 6.048 16.370 ( 0.000 -7.054 -0.000) 7.054 16.370 ( 0.000 -7.054 0.000) 7.054 17.151 ( -0.000 9.265 0.000) 9.265 17.151 ( -0.000 9.265 0.000) 9.265 17.159 ( -0.000 -2.446 -0.000) 2.446 17.159 ( 0.000 -2.446 -0.000) 2.446 18.666 ( 0.000 -3.875 0.000) 3.875 18.666 ( 0.000 -3.875 0.000) 3.875 19.760 ( 0.000 -26.577 0.000) 26.577 19.760 ( 0.000 -26.577 0.000) 26.577 22.957 ( 0.000 3.583 0.000) 3.583 22.957 ( 0.000 3.583 0.000) 3.583 23.403 ( 0.000 -6.358 -0.000) 6.358 23.403 ( 0.000 -6.358 0.000) 6.358 25.736 ( 0.000 9.198 -0.000) 9.198 25.736 ( 0.000 9.198 0.000) 9.198 26.049 ( 0.000 7.830 0.000) 7.830 26.049 ( 0.000 7.830 0.000) 7.830 28.328 ( -0.000 -4.582 0.000) 4.582 28.328 ( 0.000 -4.582 0.000) 4.582 28.734 ( 0.000 -19.663 0.000) 19.663 28.734 ( -0.000 -19.663 0.000) 19.663 ======================= Grid point 423 (126/140) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.000 7.284 -9.870) 12.267 1.650 ( 0.000 7.284 9.870) 12.267 2.018 ( 0.000 7.243 -6.041) 9.432 2.018 ( 0.000 7.243 6.041) 9.432 2.679 ( 0.000 -0.691 -8.116) 8.146 2.679 ( 0.000 -0.691 8.116) 8.146 3.046 ( 0.000 11.796 -5.039) 12.827 3.046 ( 0.000 11.796 5.039) 12.827 3.250 ( 0.000 -5.678 -6.034) 8.286 3.250 ( 0.000 -5.678 6.034) 8.286 3.650 ( 0.000 12.747 -3.958) 13.348 3.650 ( 0.000 12.747 3.958) 13.348 15.688 ( 0.000 -8.009 -1.153) 8.092 15.688 ( 0.000 -8.009 1.153) 8.092 16.541 ( 0.000 0.365 -12.641) 12.646 16.541 ( 0.000 0.365 12.641) 12.646 17.536 ( 0.000 1.050 -1.596) 1.910 17.536 ( 0.000 1.050 1.596) 1.910 17.888 ( 0.000 2.758 -0.704) 2.846 17.888 ( 0.000 2.758 0.704) 2.846 19.161 ( 0.000 -9.167 -4.114) 10.048 19.161 ( 0.000 -9.167 4.114) 10.048 20.407 ( 0.000 -0.073 -25.463) 25.463 20.407 ( 0.000 -0.073 25.463) 25.463 21.814 ( 0.000 -7.966 -8.111) 11.369 21.814 ( 0.000 -7.966 8.111) 11.369 22.293 ( 0.000 -1.013 -5.823) 5.911 22.293 ( 0.000 -1.013 5.823) 5.911 25.740 ( 0.000 -1.265 -14.157) 14.213 25.740 ( 0.000 -1.265 14.157) 14.213 26.201 ( 0.000 8.353 -8.408) 11.852 26.201 ( 0.000 8.353 8.408) 11.852 27.672 ( 0.000 -0.286 -1.104) 1.140 27.672 ( 0.000 -0.286 1.104) 1.140 28.890 ( 0.000 -18.779 -5.140) 19.470 28.890 ( 0.000 -18.779 5.140) 19.470 ======================= Grid point 425 (127/140) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 2.217 7.631 -7.857) 11.175 1.675 ( 2.217 7.631 7.857) 11.175 1.981 ( -2.803 6.228 -6.451) 9.394 1.981 ( -2.803 6.228 6.451) 9.394 2.637 ( -4.430 -0.389 -6.878) 8.191 2.637 ( -4.430 -0.389 6.878) 8.191 3.049 ( -4.736 5.299 -0.533) 7.127 3.049 ( -4.736 5.299 0.533) 7.127 3.202 ( 0.545 2.187 -0.559) 2.322 3.202 ( 0.545 2.187 0.559) 2.322 3.682 ( 2.371 11.269 -3.245) 11.964 3.682 ( 2.371 11.269 3.245) 11.964 15.705 ( 1.781 -7.214 -1.357) 7.553 15.705 ( 1.781 -7.214 1.357) 7.553 16.519 ( -2.734 -0.621 -12.491) 12.802 16.519 ( -2.734 -0.621 12.491) 12.802 17.386 ( -13.632 0.989 -3.255) 14.050 17.386 ( -13.632 0.989 3.255) 14.050 17.918 ( 2.563 3.806 -2.748) 5.348 17.918 ( 2.563 3.806 2.748) 5.348 19.058 ( -11.608 -7.996 -8.626) 16.526 19.058 ( -11.608 -7.996 8.626) 16.526 20.041 ( -28.841 -6.138 -16.635) 33.856 20.041 ( -28.841 -6.138 16.635) 33.856 22.147 ( 26.557 -4.811 -6.179) 27.688 22.147 ( 26.557 -4.811 6.179) 27.688 22.459 ( 16.390 -1.581 -5.766) 17.446 22.459 ( 16.390 -1.581 5.766) 17.446 25.760 ( 2.065 -0.667 -13.952) 14.120 25.760 ( 2.065 -0.667 13.952) 14.120 26.190 ( -1.088 7.696 -8.668) 11.642 26.190 ( -1.088 7.696 8.668) 11.642 27.724 ( 5.422 -0.745 -2.602) 6.060 27.724 ( 5.422 -0.745 2.602) 6.060 28.849 ( -4.274 -17.697 -4.578) 18.773 28.849 ( -4.274 -17.697 4.578) 18.773 ======================= Grid point 427 (128/140) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.357 8.537 -1.986) 8.772 1.703 ( 0.357 8.537 1.986) 8.772 1.977 ( 3.567 3.462 -11.230) 12.281 1.977 ( 3.567 3.462 11.230) 12.281 2.511 ( -8.879 0.300 -3.573) 9.575 2.511 ( -8.879 0.300 3.573) 9.575 2.844 ( -13.507 -1.401 -6.137) 14.902 2.844 ( -13.507 -1.401 6.137) 14.902 3.314 ( 8.291 9.678 -4.568) 13.538 3.314 ( 8.291 9.678 4.568) 13.538 3.709 ( 0.201 10.279 -3.111) 10.741 3.709 ( 0.201 10.279 3.111) 10.741 15.749 ( 2.724 -5.367 -1.775) 6.275 15.749 ( 2.724 -5.367 1.775) 6.275 16.418 ( -8.074 -4.373 -10.836) 14.203 16.418 ( -8.074 -4.373 10.836) 14.203 17.143 ( -9.454 2.352 -3.756) 10.441 17.143 ( -9.454 2.352 3.756) 10.441 17.925 ( -4.918 7.960 -7.252) 11.838 17.925 ( -4.918 7.960 7.252) 11.838 18.735 ( -18.596 -8.344 -11.863) 23.583 18.735 ( -18.596 -8.344 11.863) 23.583 19.586 ( -17.302 -14.517 -10.007) 24.703 19.586 ( -17.302 -14.517 10.007) 24.703 22.606 ( 20.399 -0.669 -4.951) 21.002 22.606 ( 20.399 -0.669 4.951) 21.002 22.836 ( 20.879 -4.276 -3.210) 21.553 22.836 ( 20.879 -4.276 3.210) 21.553 25.810 ( 2.971 1.172 -12.690) 13.086 25.810 ( 2.971 1.172 12.690) 13.086 26.166 ( -1.301 5.702 -8.631) 10.426 26.166 ( -1.301 5.702 8.631) 10.426 27.870 ( 9.764 -1.996 -4.203) 10.816 27.870 ( 9.764 -1.996 4.203) 10.816 28.733 ( -7.793 -15.013 -3.527) 17.279 28.733 ( -7.793 -15.013 3.527) 17.279 ======================= Grid point 429 (129/140) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 2.322 7.666 -1.163) 8.094 1.721 ( 2.322 7.666 1.163) 8.094 2.089 ( 6.315 2.411 -11.436) 13.284 2.089 ( 6.315 2.411 11.436) 13.284 2.323 ( -9.235 0.176 -4.982) 10.495 2.323 ( -9.235 0.176 4.982) 10.495 2.601 ( -11.556 -1.644 -11.544) 16.416 2.601 ( -11.556 -1.644 11.544) 16.416 3.469 ( 7.652 10.405 -4.473) 13.668 3.469 ( 7.652 10.405 4.473) 13.668 3.686 ( -2.674 10.066 -3.461) 10.975 3.686 ( -2.674 10.066 3.461) 10.975 15.798 ( 2.077 -3.695 -1.602) 4.532 15.798 ( 2.077 -3.695 1.602) 4.532 16.261 ( -6.801 -8.344 -6.003) 12.325 16.261 ( -6.801 -8.344 6.003) 12.325 17.070 ( 1.514 3.410 -1.580) 4.052 17.070 ( 1.514 3.410 1.580) 4.052 17.642 ( -21.804 8.742 -7.730) 24.731 17.642 ( -21.804 8.742 7.730) 24.731 18.557 ( -0.767 -7.565 -5.891) 9.619 18.557 ( -0.767 -7.565 5.891) 9.619 19.358 ( -8.056 -18.669 -6.172) 21.249 19.358 ( -8.056 -18.669 6.172) 21.249 22.902 ( 10.879 1.067 -2.293) 11.169 22.902 ( 10.879 1.067 2.294) 11.169 23.159 ( 12.207 -5.875 -1.211) 13.601 23.159 ( 12.207 -5.875 1.211) 13.601 25.861 ( 2.075 3.900 -8.387) 9.480 25.861 ( 2.075 3.900 8.387) 9.480 26.146 ( -0.724 2.797 -6.150) 6.795 26.146 ( -0.724 2.797 6.150) 6.795 28.077 ( 11.752 -3.561 -4.661) 13.135 28.077 ( 11.752 -3.561 4.661) 13.135 28.562 ( -10.083 -12.100 -3.323) 16.097 28.562 ( -10.083 -12.100 3.323) 16.097 ======================= Grid point 431 (130/140) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -0.000 7.058 0.000) 7.058 1.762 ( 0.000 7.058 0.000) 7.058 2.116 ( 0.000 2.979 0.000) 2.979 2.116 ( 0.000 2.979 0.000) 2.979 2.280 ( 0.000 -1.402 0.000) 1.402 2.280 ( 0.000 -1.402 0.000) 1.402 2.456 ( -0.000 -0.997 -0.000) 0.997 2.456 ( -0.000 -0.997 0.000) 0.997 3.573 ( -0.000 10.835 -0.000) 10.835 3.573 ( 0.000 10.835 0.000) 10.835 3.629 ( 0.000 9.723 0.000) 9.723 3.629 ( 0.000 9.723 0.000) 9.723 15.818 ( 0.000 -3.107 0.000) 3.107 15.818 ( 0.000 -3.107 0.000) 3.107 16.196 ( 0.000 -9.691 0.000) 9.691 16.196 ( 0.000 -9.691 0.000) 9.691 17.148 ( -0.000 1.600 0.000) 1.600 17.148 ( 0.000 1.600 0.000) 1.600 17.345 ( 0.000 8.845 0.000) 8.845 17.345 ( 0.000 8.845 0.000) 8.845 18.572 ( 0.000 -4.562 0.000) 4.562 18.572 ( 0.000 -4.562 -0.000) 4.562 19.278 ( 0.000 -20.673 0.000) 20.673 19.278 ( 0.000 -20.673 0.000) 20.673 23.006 ( 0.000 1.383 0.000) 1.383 23.006 ( 0.000 1.383 0.000) 1.383 23.276 ( 0.000 -6.264 -0.000) 6.264 23.276 ( 0.000 -6.264 0.000) 6.264 25.881 ( 0.000 5.434 -0.000) 5.434 25.881 ( 0.000 5.434 0.000) 5.434 26.140 ( 0.000 1.182 0.000) 1.182 26.140 ( 0.000 1.182 0.000) 1.182 28.249 ( -0.000 -3.133 0.000) 3.133 28.249 ( 0.000 -3.133 -0.000) 3.133 28.408 ( -0.000 -11.993 0.000) 11.993 28.408 ( 0.000 -11.993 0.000) 11.993 ======================= Grid point 441 (131/140) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.000 4.922 -6.351) 8.035 1.779 ( 0.000 4.922 6.351) 8.035 2.142 ( 0.000 4.624 -4.755) 6.632 2.142 ( 0.000 4.624 4.755) 6.632 2.660 ( 0.000 -0.680 -4.500) 4.551 2.660 ( 0.000 -0.680 4.500) 4.551 3.118 ( 0.000 -4.557 -3.320) 5.638 3.118 ( 0.000 -4.557 3.320) 5.638 3.263 ( 0.000 6.813 -2.100) 7.129 3.263 ( 0.000 6.813 2.100) 7.129 3.861 ( 0.000 7.448 -2.203) 7.767 3.861 ( 0.000 7.448 2.203) 7.767 15.564 ( 0.000 -3.919 -1.249) 4.113 15.564 ( 0.000 -3.919 1.249) 4.113 16.555 ( 0.000 0.681 -7.470) 7.501 16.555 ( 0.000 0.681 7.470) 7.501 17.546 ( 0.000 -0.035 -1.011) 1.011 17.546 ( 0.000 -0.035 1.011) 1.011 17.936 ( 0.000 1.888 -0.900) 2.091 17.936 ( 0.000 1.888 0.900) 2.091 18.979 ( 0.000 -7.554 -2.877) 8.084 18.979 ( 0.000 -7.554 2.877) 8.084 20.413 ( 0.000 0.502 -14.636) 14.644 20.413 ( 0.000 0.502 14.636) 14.644 21.684 ( 0.000 -4.517 -3.916) 5.978 21.684 ( 0.000 -4.517 3.916) 5.978 22.289 ( 0.000 0.247 -2.730) 2.742 22.289 ( 0.000 0.247 2.731) 2.742 25.694 ( 0.000 -2.464 -7.084) 7.500 25.694 ( 0.000 -2.464 7.084) 7.500 26.324 ( 0.000 3.837 -4.090) 5.608 26.324 ( 0.000 3.837 4.090) 5.608 27.688 ( 0.000 1.227 -0.501) 1.325 27.688 ( 0.000 1.227 0.501) 1.325 28.595 ( 0.000 -9.891 -2.806) 10.281 28.595 ( 0.000 -9.891 2.806) 10.281 ======================= Grid point 443 (132/140) ======================= q-point: ( 0.12 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 3.112 5.182 -5.951) 8.482 1.811 ( 3.112 5.182 5.951) 8.482 2.083 ( -5.186 3.650 -5.425) 8.346 2.083 ( -5.186 3.650 5.425) 8.346 2.633 ( -3.099 0.206 -3.298) 4.530 2.633 ( -3.099 0.206 3.298) 4.530 3.012 ( -10.324 -4.291 -2.764) 11.517 3.012 ( -10.324 -4.291 2.764) 11.517 3.332 ( 6.618 6.481 -1.568) 9.395 3.332 ( 6.618 6.481 1.568) 9.395 3.876 ( 1.206 7.054 -1.981) 7.426 3.876 ( 1.206 7.054 1.981) 7.426 15.595 ( 3.133 -3.445 -1.469) 4.883 15.595 ( 3.133 -3.445 1.469) 4.883 16.505 ( -5.846 -0.799 -7.469) 9.518 16.505 ( -5.846 -0.799 7.469) 9.518 17.411 ( -11.857 1.198 -2.151) 12.110 17.411 ( -11.857 1.198 2.151) 12.110 17.983 ( 4.664 2.447 -2.092) 5.667 17.983 ( 4.664 2.447 2.092) 5.667 18.893 ( -10.010 -7.023 -5.191) 13.284 18.893 ( -10.010 -7.023 5.191) 13.284 19.953 ( -36.552 -2.724 -9.335) 37.823 19.953 ( -36.551 -2.724 9.335) 37.823 22.064 ( 29.503 -3.032 -3.359) 29.848 22.064 ( 29.503 -3.032 3.359) 29.848 22.445 ( 14.942 -0.219 -2.821) 15.208 22.445 ( 14.942 -0.219 2.821) 15.208 25.724 ( 3.086 -2.141 -7.123) 8.052 25.724 ( 3.086 -2.141 7.123) 8.052 26.302 ( -2.198 3.498 -4.462) 6.081 26.302 ( -2.198 3.498 4.462) 6.081 27.731 ( 4.471 0.830 -1.350) 4.743 27.731 ( 4.471 0.830 1.350) 4.743 28.574 ( -2.290 -9.118 -2.628) 9.761 28.574 ( -2.290 -9.118 2.628) 9.761 ======================= Grid point 445 (133/140) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 0.982 7.010 -4.100) 8.180 1.864 ( 0.982 7.010 4.100) 8.180 2.017 ( 0.715 0.295 -9.358) 9.390 2.017 ( 0.715 0.295 9.358) 9.390 2.536 ( -7.500 2.133 -2.890) 8.316 2.536 ( -7.500 2.133 2.890) 8.316 2.770 ( -14.082 -4.788 -5.796) 15.963 2.770 ( -14.082 -4.788 5.796) 15.963 3.484 ( 8.758 6.293 -1.780) 10.931 3.484 ( 8.758 6.293 1.780) 10.931 3.888 ( -0.330 6.546 -1.776) 6.791 3.888 ( -0.330 6.546 1.776) 6.791 15.673 ( 4.713 -2.190 -1.870) 5.524 15.673 ( 4.713 -2.190 1.870) 5.524 16.322 ( -12.761 -4.369 -6.500) 14.973 16.322 ( -12.761 -4.369 6.500) 14.973 17.212 ( -7.273 3.655 -2.390) 8.483 17.212 ( -7.273 3.655 2.390) 8.483 18.080 ( 2.584 6.758 -7.413) 10.359 18.080 ( 2.584 6.758 7.413) 10.359 18.559 ( -23.159 -8.016 -10.129) 26.517 18.559 ( -23.159 -8.016 10.129) 26.517 19.355 ( -22.995 -8.083 -7.006) 25.361 19.355 ( -22.995 -8.083 7.006) 25.361 22.580 ( 23.286 -1.425 -3.580) 23.602 22.580 ( 23.286 -1.425 3.580) 23.602 22.772 ( 17.735 -2.055 -2.491) 18.026 22.772 ( 17.735 -2.055 2.491) 18.026 25.804 ( 5.166 -1.103 -7.090) 8.842 25.804 ( 5.166 -1.103 7.090) 8.842 26.246 ( -3.700 2.359 -5.161) 6.774 26.246 ( -3.700 2.359 5.161) 6.774 27.852 ( 8.220 -0.142 -2.196) 8.509 27.852 ( 8.220 -0.142 2.196) 8.509 28.507 ( -4.829 -7.232 -2.251) 8.983 28.507 ( -4.829 -7.232 2.251) 8.983 ======================= Grid point 447 (134/140) ======================= q-point: ( 0.38 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 1.484 6.539 -2.247) 7.072 1.869 ( 1.484 6.539 2.247) 7.072 2.106 ( 6.155 -0.863 -9.370) 11.244 2.106 ( 6.155 -0.863 9.370) 11.244 2.349 ( -10.866 2.619 -6.840) 13.104 2.349 ( -10.866 2.619 6.840) 13.104 2.534 ( -10.189 -4.322 -10.758) 15.435 2.534 ( -10.189 -4.322 10.758) 15.435 3.644 ( 7.846 6.287 -1.883) 10.229 3.644 ( 7.846 6.287 1.883) 10.229 3.857 ( -2.952 6.237 -1.762) 7.122 3.857 ( -2.952 6.237 1.762) 7.122 15.757 ( 3.754 -0.467 -1.785) 4.183 15.757 ( 3.754 -0.467 1.785) 4.183 16.095 ( -9.472 -7.163 -3.756) 12.455 16.095 ( -9.472 -7.163 3.756) 12.455 17.158 ( 1.471 4.624 -0.948) 4.944 17.158 ( 1.471 4.624 0.948) 4.944 17.794 ( -26.799 5.078 -7.298) 28.235 17.794 ( -26.799 5.078 7.298) 28.235 18.426 ( 6.930 -4.199 -5.894) 10.020 18.426 ( 6.930 -4.199 5.894) 10.020 19.049 ( -11.749 -11.541 -5.935) 17.506 19.049 ( -11.749 -11.541 5.935) 17.506 22.913 ( 11.899 0.356 -2.008) 12.073 22.913 ( 11.900 0.356 2.008) 12.073 23.051 ( 10.721 -4.520 -1.339) 11.712 23.051 ( 10.721 -4.520 1.339) 11.712 25.907 ( 5.303 0.982 -6.294) 8.288 25.907 ( 5.303 0.982 6.294) 8.288 26.169 ( -4.147 0.097 -5.266) 6.703 26.169 ( -4.147 0.097 5.266) 6.703 28.029 ( 10.186 -1.344 -2.479) 10.569 28.029 ( 10.186 -1.344 2.479) 10.569 28.390 ( -7.546 -5.123 -2.078) 9.354 28.390 ( -7.546 -5.123 2.078) 9.354 ======================= Grid point 449 (135/140) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -0.000 7.222 0.000) 7.222 1.909 ( 0.000 7.222 0.000) 7.222 2.139 ( 0.000 -2.024 0.000) 2.024 2.139 ( 0.000 -2.024 0.000) 2.024 2.268 ( 0.000 1.632 0.000) 1.632 2.268 ( 0.000 1.632 0.000) 1.632 2.410 ( -0.000 -3.255 -0.000) 3.255 2.410 ( 0.000 -3.255 0.000) 3.255 3.759 ( -0.000 6.933 -0.000) 6.933 3.759 ( 0.000 6.933 -0.000) 6.933 3.789 ( -0.000 5.505 0.000) 5.505 3.789 ( 0.000 5.505 0.000) 5.505 15.796 ( -0.000 0.955 0.000) 0.955 15.796 ( 0.000 0.955 0.000) 0.955 16.002 ( -0.000 -8.775 0.000) 8.775 16.002 ( 0.000 -8.775 0.000) 8.775 17.229 ( -0.000 6.315 0.000) 6.315 17.229 ( 0.000 6.315 0.000) 6.315 17.455 ( -0.000 0.803 0.000) 0.803 17.455 ( 0.000 0.803 0.000) 0.803 18.530 ( -0.000 1.707 -0.000) 1.707 18.530 ( 0.000 1.707 0.000) 1.707 18.916 ( -0.000 -15.234 0.000) 15.234 18.916 ( 0.000 -15.234 0.000) 15.234 23.026 ( 0.000 1.009 0.000) 1.009 23.026 ( 0.000 1.009 0.000) 1.009 23.154 ( 0.000 -5.478 -0.000) 5.478 23.154 ( 0.000 -5.478 0.000) 5.478 25.972 ( -0.000 3.841 -0.000) 3.841 25.972 ( 0.000 3.841 0.000) 3.841 26.116 ( 0.000 -2.854 0.000) 2.854 26.116 ( 0.000 -2.854 0.000) 2.854 28.203 ( -0.000 -1.414 0.000) 1.414 28.203 ( 0.000 -1.414 -0.000) 1.414 28.244 ( -0.000 -4.682 0.000) 4.682 28.244 ( 0.000 -4.682 0.000) 4.682 ======================= Grid point 459 (136/140) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 15.526 ( 0.000 0.000 -0.000) 0.000 15.526 ( 0.000 0.000 0.000) 0.000 16.562 ( 0.000 0.000 0.000) 0.000 16.562 ( 0.000 0.000 0.000) 0.000 17.544 ( 0.000 0.000 0.000) 0.000 17.544 ( 0.000 0.000 0.000) 0.000 17.957 ( 0.000 0.000 0.000) 0.000 17.957 ( 0.000 0.000 0.000) 0.000 18.896 ( 0.000 0.000 0.000) 0.000 18.896 ( 0.000 0.000 0.000) 0.000 20.419 ( 0.000 0.000 0.000) 0.000 20.419 ( 0.000 0.000 0.000) 0.000 21.638 ( 0.000 0.000 0.000) 0.000 21.638 ( 0.000 0.000 0.000) 0.000 22.293 ( 0.000 0.000 0.000) 0.000 22.293 ( 0.000 0.000 0.000) 0.000 25.665 ( 0.000 0.000 0.000) 0.000 25.665 ( 0.000 0.000 0.000) 0.000 26.362 ( 0.000 0.000 0.000) 0.000 26.362 ( 0.000 0.000 0.000) 0.000 27.703 ( 0.000 0.000 0.000) 0.000 27.703 ( 0.000 0.000 0.000) 0.000 28.495 ( 0.000 0.000 -0.000) 0.000 28.495 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 463 (137/140) ======================= q-point: ( 0.12 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 3.607 0.000 0.000) 3.607 1.866 ( 3.607 0.000 0.000) 3.607 2.121 ( -6.457 0.000 0.000) 6.457 2.121 ( -6.457 0.000 0.000) 6.457 2.639 ( -1.960 0.000 0.000) 1.960 2.639 ( -1.960 0.000 0.000) 1.960 2.960 ( -10.458 0.000 0.000) 10.458 2.960 ( -10.458 0.000 0.000) 10.458 3.401 ( 6.374 0.000 0.000) 6.374 3.401 ( 6.374 0.000 0.000) 6.374 3.950 ( 0.909 0.000 0.000) 0.909 3.950 ( 0.909 0.000 0.000) 0.909 15.562 ( 3.639 0.000 -0.000) 3.639 15.562 ( 3.639 0.000 0.000) 3.639 16.495 ( -7.673 0.000 0.000) 7.673 16.495 ( -7.673 0.000 0.000) 7.673 17.425 ( -10.270 0.000 0.000) 10.270 17.425 ( -10.270 0.000 0.000) 10.270 18.009 ( 5.493 0.000 0.000) 5.493 18.009 ( 5.493 0.000 0.000) 5.493 18.815 ( -9.502 0.000 0.000) 9.502 18.815 ( -9.502 0.000 0.000) 9.502 19.926 ( -39.260 0.000 0.000) 39.260 19.926 ( -39.260 0.000 0.000) 39.260 22.032 ( 30.272 0.000 0.000) 30.272 22.032 ( 30.272 0.000 0.000) 30.272 22.443 ( 14.342 0.000 0.000) 14.342 22.443 ( 14.342 0.000 0.000) 14.342 25.699 ( 3.442 0.000 0.000) 3.442 25.699 ( 3.442 0.000 0.000) 3.442 26.337 ( -2.574 0.000 0.000) 2.574 26.337 ( -2.574 0.000 0.000) 2.574 27.741 ( 4.033 0.000 0.000) 4.033 27.741 ( 4.033 0.000 0.000) 4.033 28.482 ( -1.448 0.000 -0.000) 1.448 28.482 ( -1.448 0.000 0.000) 1.448 ======================= Grid point 467 (138/140) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 6.208 -0.000 -0.000) 6.208 1.961 ( 6.208 0.000 0.000) 6.208 1.997 ( -5.491 0.000 0.000) 5.491 1.997 ( -5.491 0.000 0.000) 5.491 2.574 ( -4.866 0.000 0.000) 4.866 2.574 ( -4.866 0.000 0.000) 4.866 2.701 ( -15.976 -0.000 -0.000) 15.976 2.701 ( -15.976 0.000 -0.000) 15.976 3.550 ( 8.674 0.000 0.000) 8.674 3.550 ( 8.674 0.000 0.000) 8.674 3.956 ( -0.545 0.000 0.000) 0.545 3.956 ( -0.545 0.000 0.000) 0.545 15.653 ( 5.624 0.000 -0.000) 5.624 15.653 ( 5.624 0.000 0.000) 5.624 16.272 ( -14.742 0.000 0.000) 14.742 16.272 ( -14.742 0.000 0.000) 14.742 17.256 ( -6.138 0.000 0.000) 6.138 17.256 ( -6.138 0.000 0.000) 6.138 18.162 ( 10.576 0.000 0.000) 10.576 18.162 ( 10.576 0.000 0.000) 10.576 18.462 ( -29.321 0.000 -0.000) 29.321 18.462 ( -29.321 0.000 0.000) 29.321 19.270 ( -25.729 0.000 0.000) 25.729 19.270 ( -25.729 0.000 0.000) 25.729 22.563 ( 24.296 0.000 0.000) 24.296 22.563 ( 24.296 0.000 0.000) 24.296 22.751 ( 16.259 0.000 0.000) 16.259 22.751 ( 16.259 0.000 0.000) 16.259 25.789 ( 5.968 0.000 0.000) 5.968 25.789 ( 5.968 0.000 0.000) 5.968 26.269 ( -4.590 0.000 0.000) 4.590 26.269 ( -4.590 0.000 0.000) 4.590 27.852 ( 7.586 0.000 0.000) 7.586 27.852 ( 7.586 0.000 0.000) 7.586 28.435 ( -3.618 0.000 0.000) 3.618 28.435 ( -3.618 0.000 0.000) 3.618 ======================= Grid point 471 (139/140) ======================= q-point: ( 0.38 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 1.329 -0.000 -0.000) 1.329 1.952 ( 1.329 0.000 0.000) 1.329 2.081 ( 5.203 0.000 0.000) 5.203 2.081 ( 5.203 0.000 0.000) 5.203 2.405 ( -13.418 -0.000 0.000) 13.418 2.405 ( -13.418 0.000 0.000) 13.418 2.461 ( -6.893 -0.000 -0.000) 6.893 2.461 ( -6.893 0.000 -0.000) 6.893 3.709 ( 7.892 0.000 0.000) 7.892 3.709 ( 7.892 0.000 0.000) 7.892 3.923 ( -3.113 0.000 0.000) 3.113 3.923 ( -3.113 0.000 0.000) 3.113 15.759 ( 5.370 0.000 -0.000) 5.370 15.759 ( 5.370 0.000 0.000) 5.370 16.012 ( -11.291 0.000 0.000) 11.291 16.012 ( -11.291 0.000 0.000) 11.291 17.215 ( 2.320 0.000 0.000) 2.320 17.215 ( 2.320 0.000 0.000) 2.320 17.838 ( -31.761 0.000 -0.000) 31.761 17.838 ( -31.761 0.000 -0.000) 31.761 18.394 ( 13.563 -0.000 0.000) 13.563 18.394 ( 13.563 0.000 0.000) 13.563 18.921 ( -14.604 0.000 0.000) 14.604 18.921 ( -14.604 0.000 0.000) 14.604 22.921 ( 13.385 -0.000 0.000) 13.385 22.921 ( 13.385 0.000 0.000) 13.385 22.997 ( 8.864 -0.000 -0.000) 8.864 22.997 ( 8.864 0.000 0.000) 8.864 25.914 ( 7.035 0.000 0.000) 7.035 25.914 ( 7.035 0.000 0.000) 7.035 26.168 ( -5.974 0.000 0.000) 5.974 26.168 ( -5.974 0.000 0.000) 5.974 28.017 ( 9.506 0.000 0.000) 9.506 28.017 ( 9.506 0.000 0.000) 9.506 28.341 ( -6.462 0.000 0.000) 6.462 28.341 ( -6.462 0.000 0.000) 6.462 ======================= Grid point 475 (140/140) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -3.950 -5.199 0.000) 6.529 2.047 ( -3.950 -5.199 0.000) 6.529 2.047 ( 3.950 5.199 0.000) 6.529 2.047 ( 3.950 5.199 0.000) 6.529 2.334 ( -2.898 -3.289 0.000) 4.383 2.334 ( -2.898 -3.289 0.000) 4.383 2.334 ( 2.898 3.289 -0.000) 4.383 2.334 ( 2.898 3.289 0.000) 4.383 3.839 ( -5.554 -0.195 0.000) 5.557 3.839 ( -5.554 -0.195 0.000) 5.557 3.839 ( 5.554 0.195 0.000) 5.557 3.839 ( 5.554 0.195 0.000) 5.557 15.858 ( -2.813 -4.506 0.000) 5.312 15.858 ( -2.813 -4.506 0.000) 5.312 15.858 ( 2.813 4.506 0.000) 5.312 15.858 ( 2.813 4.506 0.000) 5.312 17.378 ( -12.059 -4.709 -0.000) 12.946 17.378 ( -12.059 -4.709 0.000) 12.946 17.378 ( 12.059 4.709 0.000) 12.946 17.378 ( 12.059 4.709 0.000) 12.946 18.656 ( -7.920 -8.342 0.000) 11.503 18.656 ( -7.920 -8.342 0.000) 11.503 18.656 ( 7.920 8.342 0.000) 11.503 18.656 ( 7.920 8.342 0.000) 11.503 23.065 ( -0.563 -2.975 0.000) 3.027 23.065 ( -0.563 -2.975 0.000) 3.027 23.065 ( 0.563 2.975 0.000) 3.027 23.065 ( 0.563 2.975 0.000) 3.027 26.047 ( -4.701 -2.650 0.000) 5.396 26.047 ( -4.701 -2.650 0.000) 5.396 26.047 ( 4.701 2.650 0.000) 5.396 26.047 ( 4.701 2.650 0.000) 5.396 28.194 ( -8.817 -0.107 0.000) 8.817 28.194 ( -8.817 -0.107 0.000) 8.817 28.194 ( 8.817 0.107 0.000) 8.817 28.194 ( 8.817 0.107 0.000) 8.817 =================== 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 3/20736 10.0 762.857 614.640 634.749 0.000 0.000 -0.000 3/20736 20.0 142.958 168.231 156.752 0.000 0.000 -0.000 3/20736 30.0 78.328 94.931 86.973 0.000 0.000 -0.000 3/20736 40.0 59.426 70.797 65.195 0.000 0.000 -0.000 3/20736 50.0 49.944 58.554 54.163 0.000 0.000 -0.000 3/20736 60.0 43.611 50.579 46.901 0.000 0.000 -0.000 3/20736 70.0 38.760 44.626 41.436 0.000 0.000 -0.000 3/20736 80.0 34.738 39.782 36.964 0.000 0.000 -0.000 3/20736 90.0 31.211 35.586 33.071 0.000 0.000 -0.000 3/20736 100.0 28.004 31.802 29.542 0.000 0.000 -0.000 3/20736 110.0 25.046 28.337 26.296 0.000 0.000 -0.000 3/20736 120.0 22.328 25.173 23.324 0.000 0.000 -0.000 3/20736 130.0 19.865 22.320 20.644 0.000 0.000 -0.000 3/20736 140.0 17.668 19.785 18.266 0.000 0.000 -0.000 3/20736 150.0 15.736 17.564 16.189 0.000 0.000 -0.000 3/20736 160.0 14.055 15.637 14.393 0.000 0.000 -0.000 3/20736 170.0 12.602 13.976 12.850 0.000 0.000 -0.000 3/20736 180.0 11.351 12.548 11.530 0.000 0.000 -0.000 3/20736 190.0 10.274 11.322 10.399 0.000 0.000 -0.000 3/20736 200.0 9.345 10.267 9.430 0.000 0.000 -0.000 3/20736 210.0 8.544 9.359 8.596 0.000 0.000 -0.000 3/20736 220.0 7.849 8.572 7.877 0.000 0.000 -0.000 3/20736 230.0 7.244 7.890 7.253 0.000 0.000 -0.000 3/20736 240.0 6.716 7.294 6.709 0.000 0.000 -0.000 3/20736 250.0 6.251 6.773 6.232 0.000 0.000 -0.000 3/20736 260.0 5.842 6.313 5.813 0.000 0.000 -0.000 3/20736 270.0 5.478 5.907 5.442 0.000 0.000 -0.000 3/20736 280.0 5.155 5.546 5.113 0.000 0.000 -0.000 3/20736 290.0 4.866 5.224 4.819 0.000 0.000 -0.000 3/20736 300.0 4.606 4.935 4.555 0.000 0.000 -0.000 3/20736 310.0 4.371 4.675 4.318 0.000 0.000 -0.000 3/20736 320.0 4.159 4.440 4.103 0.000 0.000 -0.000 3/20736 330.0 3.966 4.227 3.909 0.000 0.000 -0.000 3/20736 340.0 3.790 4.033 3.731 0.000 0.000 -0.000 3/20736 350.0 3.629 3.856 3.569 0.000 0.000 -0.000 3/20736 360.0 3.481 3.694 3.420 0.000 0.000 -0.000 3/20736 370.0 3.345 3.544 3.284 0.000 0.000 -0.000 3/20736 380.0 3.220 3.407 3.158 0.000 0.000 -0.000 3/20736 390.0 3.103 3.280 3.041 0.000 0.000 -0.000 3/20736 400.0 2.995 3.162 2.933 0.000 0.000 -0.000 3/20736 410.0 2.894 3.052 2.832 0.000 0.000 -0.000 3/20736 420.0 2.800 2.950 2.738 0.000 0.000 -0.000 3/20736 430.0 2.712 2.855 2.651 0.000 0.000 -0.000 3/20736 440.0 2.630 2.766 2.569 0.000 0.000 -0.000 3/20736 450.0 2.553 2.682 2.492 0.000 0.000 -0.000 3/20736 460.0 2.480 2.604 2.419 0.000 0.000 -0.000 3/20736 470.0 2.412 2.530 2.351 0.000 0.000 -0.000 3/20736 480.0 2.347 2.460 2.287 0.000 0.000 -0.000 3/20736 490.0 2.286 2.394 2.227 0.000 0.000 -0.000 3/20736 500.0 2.228 2.332 2.169 0.000 0.000 -0.000 3/20736 510.0 2.173 2.273 2.115 0.000 0.000 -0.000 3/20736 520.0 2.121 2.217 2.063 0.000 0.000 -0.000 3/20736 530.0 2.071 2.164 2.014 0.000 0.000 -0.000 3/20736 540.0 2.024 2.114 1.968 0.000 0.000 -0.000 3/20736 550.0 1.979 2.066 1.923 0.000 0.000 -0.000 3/20736 560.0 1.936 2.020 1.881 0.000 0.000 -0.000 3/20736 570.0 1.895 1.976 1.840 0.000 0.000 -0.000 3/20736 580.0 1.856 1.934 1.802 0.000 0.000 -0.000 3/20736 590.0 1.818 1.894 1.765 0.000 0.000 -0.000 3/20736 600.0 1.782 1.856 1.729 0.000 0.000 -0.000 3/20736 610.0 1.748 1.819 1.695 0.000 0.000 -0.000 3/20736 620.0 1.715 1.784 1.663 0.000 0.000 -0.000 3/20736 630.0 1.683 1.750 1.631 0.000 0.000 -0.000 3/20736 640.0 1.652 1.718 1.601 0.000 0.000 -0.000 3/20736 650.0 1.622 1.686 1.572 0.000 0.000 -0.000 3/20736 660.0 1.594 1.656 1.544 0.000 0.000 -0.000 3/20736 670.0 1.567 1.627 1.517 0.000 0.000 -0.000 3/20736 680.0 1.540 1.599 1.491 0.000 0.000 -0.000 3/20736 690.0 1.515 1.572 1.466 0.000 0.000 -0.000 3/20736 700.0 1.490 1.546 1.442 0.000 0.000 -0.000 3/20736 710.0 1.466 1.521 1.419 0.000 0.000 -0.000 3/20736 720.0 1.443 1.497 1.396 0.000 0.000 -0.000 3/20736 730.0 1.421 1.473 1.374 0.000 0.000 -0.000 3/20736 740.0 1.399 1.451 1.353 0.000 0.000 -0.000 3/20736 750.0 1.378 1.429 1.333 0.000 0.000 -0.000 3/20736 760.0 1.358 1.407 1.313 0.000 0.000 -0.000 3/20736 770.0 1.338 1.387 1.294 0.000 0.000 -0.000 3/20736 780.0 1.319 1.367 1.275 0.000 0.000 -0.000 3/20736 790.0 1.301 1.347 1.257 0.000 0.000 -0.000 3/20736 800.0 1.283 1.328 1.240 0.000 0.000 -0.000 3/20736 810.0 1.265 1.310 1.222 0.000 0.000 -0.000 3/20736 820.0 1.248 1.292 1.206 0.000 0.000 -0.000 3/20736 830.0 1.232 1.275 1.190 0.000 0.000 -0.000 3/20736 840.0 1.215 1.258 1.174 0.000 0.000 -0.000 3/20736 850.0 1.200 1.241 1.159 0.000 0.000 -0.000 3/20736 860.0 1.185 1.225 1.144 0.000 0.000 -0.000 3/20736 870.0 1.170 1.210 1.130 0.000 0.000 -0.000 3/20736 880.0 1.155 1.195 1.115 0.000 0.000 -0.000 3/20736 890.0 1.141 1.180 1.102 0.000 0.000 -0.000 3/20736 900.0 1.127 1.166 1.088 0.000 0.000 -0.000 3/20736 910.0 1.114 1.152 1.075 0.000 0.000 -0.000 3/20736 920.0 1.101 1.138 1.063 0.000 0.000 -0.000 3/20736 930.0 1.088 1.125 1.050 0.000 0.000 -0.000 3/20736 940.0 1.076 1.112 1.038 0.000 0.000 -0.000 3/20736 950.0 1.063 1.099 1.026 0.000 0.000 -0.000 3/20736 960.0 1.052 1.086 1.015 0.000 0.000 -0.000 3/20736 970.0 1.040 1.074 1.003 0.000 0.000 -0.000 3/20736 980.0 1.029 1.062 0.992 0.000 0.000 -0.000 3/20736 990.0 1.017 1.051 0.981 0.000 0.000 -0.000 3/20736 1000.0 1.007 1.040 0.971 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m8126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:35:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|