----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.805374720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.700690160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391123240000001 Atomic positions (fractional): *1 Cl 0.02874981035249 0.25000000000000 0.33019064504835 35.453 2 Cl 0.97125018964751 0.75000000000000 0.66980935495165 35.453 3 Cl 0.52874981035249 0.25000000000000 0.16980935495165 35.453 4 Cl 0.47125018964751 0.75000000000000 0.83019064504835 35.453 *5 Cl 0.35738362557101 0.75000000000000 0.42993418390596 35.453 6 Cl 0.64261637442899 0.25000000000000 0.57006581609404 35.453 7 Cl 0.85738362557101 0.75000000000000 0.07006581609404 35.453 8 Cl 0.14261637442899 0.25000000000000 0.92993418390596 35.453 *9 Ba 0.24813400933376 0.25000000000000 0.61744347001681 137.327 10 Ba 0.75186599066625 0.75000000000000 0.38255652998319 137.327 11 Ba 0.74813400933375 0.25000000000000 0.88255652998319 137.327 12 Ba 0.25186599066624 0.75000000000000 0.11744347001681 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.805374720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.700690160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391123240000001 Atomic positions (fractional): *1 Cl 0.02874981035249 0.25000000000000 0.33019064504835 35.453 > 1 2 Cl 0.97125018964751 0.75000000000000 0.66980935495165 35.453 > 2 3 Cl 0.52874981035249 0.25000000000000 0.16980935495165 35.453 > 3 4 Cl 0.47125018964751 0.75000000000000 0.83019064504835 35.453 > 4 *5 Cl 0.35738362557101 0.75000000000000 0.42993418390596 35.453 > 5 6 Cl 0.64261637442899 0.25000000000000 0.57006581609404 35.453 > 6 7 Cl 0.85738362557101 0.75000000000000 0.07006581609404 35.453 > 7 8 Cl 0.14261637442899 0.25000000000000 0.92993418390596 35.453 > 8 *9 Ba 0.24813400933376 0.25000000000000 0.61744347001681 137.327 > 9 10 Ba 0.75186599066625 0.75000000000000 0.38255652998319 137.327 > 10 11 Ba 0.74813400933375 0.25000000000000 0.88255652998319 137.327 > 11 12 Ba 0.25186599066624 0.75000000000000 0.11744347001681 137.327 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.610749440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.102070480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.782246480000001 Atomic positions (fractional): *1 Cl 0.01437490517624 0.08333333333333 0.16509532252418 35.453 > 1 2 Cl 0.51437490517624 0.08333333333333 0.16509532252418 35.453 > 1 3 Cl 0.01437490517624 0.41666666666667 0.16509532252418 35.453 > 1 4 Cl 0.51437490517624 0.41666666666667 0.16509532252418 35.453 > 1 5 Cl 0.01437490517624 0.75000000000000 0.16509532252418 35.453 > 1 6 Cl 0.51437490517624 0.75000000000000 0.16509532252418 35.453 > 1 7 Cl 0.01437490517624 0.08333333333333 0.66509532252418 35.453 > 1 8 Cl 0.51437490517624 0.08333333333333 0.66509532252418 35.453 > 1 9 Cl 0.01437490517624 0.41666666666667 0.66509532252418 35.453 > 1 10 Cl 0.51437490517624 0.41666666666667 0.66509532252418 35.453 > 1 11 Cl 0.01437490517624 0.75000000000000 0.66509532252418 35.453 > 1 12 Cl 0.51437490517624 0.75000000000000 0.66509532252418 35.453 > 1 13 Cl 0.48562509482376 0.25000000000000 0.33490467747582 35.453 > 2 14 Cl 0.98562509482376 0.25000000000000 0.33490467747582 35.453 > 2 15 Cl 0.48562509482376 0.58333333333333 0.33490467747582 35.453 > 2 16 Cl 0.98562509482376 0.58333333333333 0.33490467747582 35.453 > 2 17 Cl 0.48562509482376 0.91666666666667 0.33490467747582 35.453 > 2 18 Cl 0.98562509482376 0.91666666666667 0.33490467747582 35.453 > 2 19 Cl 0.48562509482376 0.25000000000000 0.83490467747582 35.453 > 2 20 Cl 0.98562509482376 0.25000000000000 0.83490467747582 35.453 > 2 21 Cl 0.48562509482376 0.58333333333333 0.83490467747582 35.453 > 2 22 Cl 0.98562509482376 0.58333333333333 0.83490467747582 35.453 > 2 23 Cl 0.48562509482376 0.91666666666667 0.83490467747582 35.453 > 2 24 Cl 0.98562509482376 0.91666666666667 0.83490467747582 35.453 > 2 25 Cl 0.26437490517624 0.08333333333333 0.08490467747582 35.453 > 3 26 Cl 0.76437490517624 0.08333333333333 0.08490467747582 35.453 > 3 27 Cl 0.26437490517624 0.41666666666667 0.08490467747582 35.453 > 3 28 Cl 0.76437490517624 0.41666666666667 0.08490467747582 35.453 > 3 29 Cl 0.26437490517624 0.75000000000000 0.08490467747582 35.453 > 3 30 Cl 0.76437490517624 0.75000000000000 0.08490467747582 35.453 > 3 31 Cl 0.26437490517624 0.08333333333333 0.58490467747582 35.453 > 3 32 Cl 0.76437490517624 0.08333333333333 0.58490467747582 35.453 > 3 33 Cl 0.26437490517624 0.41666666666667 0.58490467747582 35.453 > 3 34 Cl 0.76437490517624 0.41666666666667 0.58490467747582 35.453 > 3 35 Cl 0.26437490517624 0.75000000000000 0.58490467747582 35.453 > 3 36 Cl 0.76437490517624 0.75000000000000 0.58490467747582 35.453 > 3 37 Cl 0.23562509482376 0.25000000000000 0.41509532252418 35.453 > 4 38 Cl 0.73562509482376 0.25000000000000 0.41509532252418 35.453 > 4 39 Cl 0.23562509482376 0.58333333333333 0.41509532252418 35.453 > 4 40 Cl 0.73562509482376 0.58333333333333 0.41509532252418 35.453 > 4 41 Cl 0.23562509482376 0.91666666666667 0.41509532252418 35.453 > 4 42 Cl 0.73562509482376 0.91666666666667 0.41509532252418 35.453 > 4 43 Cl 0.23562509482376 0.25000000000000 0.91509532252418 35.453 > 4 44 Cl 0.73562509482376 0.25000000000000 0.91509532252418 35.453 > 4 45 Cl 0.23562509482376 0.58333333333333 0.91509532252418 35.453 > 4 46 Cl 0.73562509482376 0.58333333333333 0.91509532252418 35.453 > 4 47 Cl 0.23562509482376 0.91666666666667 0.91509532252418 35.453 > 4 48 Cl 0.73562509482376 0.91666666666667 0.91509532252418 35.453 > 4 *49 Cl 0.17869181278551 0.25000000000000 0.21496709195298 35.453 > 5 50 Cl 0.67869181278551 0.25000000000000 0.21496709195298 35.453 > 5 51 Cl 0.17869181278551 0.58333333333333 0.21496709195298 35.453 > 5 52 Cl 0.67869181278551 0.58333333333333 0.21496709195298 35.453 > 5 53 Cl 0.17869181278551 0.91666666666667 0.21496709195298 35.453 > 5 54 Cl 0.67869181278551 0.91666666666667 0.21496709195298 35.453 > 5 55 Cl 0.17869181278551 0.25000000000000 0.71496709195298 35.453 > 5 56 Cl 0.67869181278551 0.25000000000000 0.71496709195298 35.453 > 5 57 Cl 0.17869181278551 0.58333333333333 0.71496709195298 35.453 > 5 58 Cl 0.67869181278551 0.58333333333333 0.71496709195298 35.453 > 5 59 Cl 0.17869181278551 0.91666666666667 0.71496709195298 35.453 > 5 60 Cl 0.67869181278551 0.91666666666667 0.71496709195298 35.453 > 5 61 Cl 0.32130818721449 0.08333333333333 0.28503290804702 35.453 > 6 62 Cl 0.82130818721449 0.08333333333333 0.28503290804702 35.453 > 6 63 Cl 0.32130818721449 0.41666666666667 0.28503290804702 35.453 > 6 64 Cl 0.82130818721449 0.41666666666667 0.28503290804702 35.453 > 6 65 Cl 0.32130818721449 0.75000000000000 0.28503290804702 35.453 > 6 66 Cl 0.82130818721449 0.75000000000000 0.28503290804702 35.453 > 6 67 Cl 0.32130818721449 0.08333333333333 0.78503290804702 35.453 > 6 68 Cl 0.82130818721449 0.08333333333333 0.78503290804702 35.453 > 6 69 Cl 0.32130818721449 0.41666666666667 0.78503290804702 35.453 > 6 70 Cl 0.82130818721449 0.41666666666667 0.78503290804702 35.453 > 6 71 Cl 0.32130818721449 0.75000000000000 0.78503290804702 35.453 > 6 72 Cl 0.82130818721449 0.75000000000000 0.78503290804702 35.453 > 6 73 Cl 0.42869181278551 0.25000000000000 0.03503290804702 35.453 > 7 74 Cl 0.92869181278551 0.25000000000000 0.03503290804702 35.453 > 7 75 Cl 0.42869181278551 0.58333333333333 0.03503290804702 35.453 > 7 76 Cl 0.92869181278551 0.58333333333333 0.03503290804702 35.453 > 7 77 Cl 0.42869181278551 0.91666666666667 0.03503290804702 35.453 > 7 78 Cl 0.92869181278551 0.91666666666667 0.03503290804702 35.453 > 7 79 Cl 0.42869181278551 0.25000000000000 0.53503290804702 35.453 > 7 80 Cl 0.92869181278551 0.25000000000000 0.53503290804702 35.453 > 7 81 Cl 0.42869181278551 0.58333333333333 0.53503290804702 35.453 > 7 82 Cl 0.92869181278551 0.58333333333333 0.53503290804702 35.453 > 7 83 Cl 0.42869181278551 0.91666666666667 0.53503290804702 35.453 > 7 84 Cl 0.92869181278551 0.91666666666667 0.53503290804702 35.453 > 7 85 Cl 0.07130818721449 0.08333333333333 0.46496709195298 35.453 > 8 86 Cl 0.57130818721449 0.08333333333333 0.46496709195298 35.453 > 8 87 Cl 0.07130818721449 0.41666666666667 0.46496709195298 35.453 > 8 88 Cl 0.57130818721449 0.41666666666667 0.46496709195298 35.453 > 8 89 Cl 0.07130818721449 0.75000000000000 0.46496709195298 35.453 > 8 90 Cl 0.57130818721449 0.75000000000000 0.46496709195298 35.453 > 8 91 Cl 0.07130818721449 0.08333333333333 0.96496709195298 35.453 > 8 92 Cl 0.57130818721449 0.08333333333333 0.96496709195298 35.453 > 8 93 Cl 0.07130818721449 0.41666666666667 0.96496709195298 35.453 > 8 94 Cl 0.57130818721449 0.41666666666667 0.96496709195298 35.453 > 8 95 Cl 0.07130818721449 0.75000000000000 0.96496709195298 35.453 > 8 96 Cl 0.57130818721449 0.75000000000000 0.96496709195298 35.453 > 8 *97 Ba 0.12406700466688 0.08333333333333 0.30872173500841 137.327 > 9 98 Ba 0.62406700466688 0.08333333333333 0.30872173500841 137.327 > 9 99 Ba 0.12406700466688 0.41666666666667 0.30872173500841 137.327 > 9 100 Ba 0.62406700466688 0.41666666666667 0.30872173500841 137.327 > 9 101 Ba 0.12406700466688 0.75000000000000 0.30872173500841 137.327 > 9 102 Ba 0.62406700466688 0.75000000000000 0.30872173500841 137.327 > 9 103 Ba 0.12406700466688 0.08333333333333 0.80872173500841 137.327 > 9 104 Ba 0.62406700466688 0.08333333333333 0.80872173500841 137.327 > 9 105 Ba 0.12406700466688 0.41666666666667 0.80872173500841 137.327 > 9 106 Ba 0.62406700466688 0.41666666666667 0.80872173500841 137.327 > 9 107 Ba 0.12406700466688 0.75000000000000 0.80872173500841 137.327 > 9 108 Ba 0.62406700466688 0.75000000000000 0.80872173500841 137.327 > 9 109 Ba 0.37593299533312 0.25000000000000 0.19127826499159 137.327 > 10 110 Ba 0.87593299533312 0.25000000000000 0.19127826499159 137.327 > 10 111 Ba 0.37593299533312 0.58333333333333 0.19127826499159 137.327 > 10 112 Ba 0.87593299533312 0.58333333333333 0.19127826499159 137.327 > 10 113 Ba 0.37593299533312 0.91666666666667 0.19127826499159 137.327 > 10 114 Ba 0.87593299533312 0.91666666666667 0.19127826499159 137.327 > 10 115 Ba 0.37593299533312 0.25000000000000 0.69127826499159 137.327 > 10 116 Ba 0.87593299533312 0.25000000000000 0.69127826499159 137.327 > 10 117 Ba 0.37593299533312 0.58333333333333 0.69127826499159 137.327 > 10 118 Ba 0.87593299533312 0.58333333333333 0.69127826499159 137.327 > 10 119 Ba 0.37593299533312 0.91666666666667 0.69127826499159 137.327 > 10 120 Ba 0.87593299533312 0.91666666666667 0.69127826499159 137.327 > 10 121 Ba 0.37406700466688 0.08333333333333 0.44127826499159 137.327 > 11 122 Ba 0.87406700466688 0.08333333333333 0.44127826499159 137.327 > 11 123 Ba 0.37406700466688 0.41666666666667 0.44127826499159 137.327 > 11 124 Ba 0.87406700466688 0.41666666666667 0.44127826499159 137.327 > 11 125 Ba 0.37406700466688 0.75000000000000 0.44127826499159 137.327 > 11 126 Ba 0.87406700466688 0.75000000000000 0.44127826499159 137.327 > 11 127 Ba 0.37406700466688 0.08333333333333 0.94127826499159 137.327 > 11 128 Ba 0.87406700466688 0.08333333333333 0.94127826499159 137.327 > 11 129 Ba 0.37406700466688 0.41666666666667 0.94127826499159 137.327 > 11 130 Ba 0.87406700466688 0.41666666666667 0.94127826499159 137.327 > 11 131 Ba 0.37406700466688 0.75000000000000 0.94127826499159 137.327 > 11 132 Ba 0.87406700466688 0.75000000000000 0.94127826499159 137.327 > 11 133 Ba 0.12593299533312 0.25000000000000 0.05872173500841 137.327 > 12 134 Ba 0.62593299533312 0.25000000000000 0.05872173500841 137.327 > 12 135 Ba 0.12593299533312 0.58333333333333 0.05872173500841 137.327 > 12 136 Ba 0.62593299533312 0.58333333333333 0.05872173500841 137.327 > 12 137 Ba 0.12593299533312 0.91666666666667 0.05872173500841 137.327 > 12 138 Ba 0.62593299533312 0.91666666666667 0.05872173500841 137.327 > 12 139 Ba 0.12593299533312 0.25000000000000 0.55872173500841 137.327 > 12 140 Ba 0.62593299533312 0.25000000000000 0.55872173500841 137.327 > 12 141 Ba 0.12593299533312 0.58333333333333 0.55872173500841 137.327 > 12 142 Ba 0.62593299533312 0.58333333333333 0.55872173500841 137.327 > 12 143 Ba 0.12593299533312 0.91666666666667 0.55872173500841 137.327 > 12 144 Ba 0.62593299533312 0.91666666666667 0.55872173500841 137.327 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3369480 0.0000000 0.0000000 0.0000000 3.3541209 0.0000000 0.0000000 0.0000000 3.3847227 -------------------------- Born effective charges -------------------------- 1 Cl -1.3523851 0.0000000 0.0296748 0.0000000 -1.4254264 0.0000000 0.0665948 0.0000000 -1.2452760 2 Cl -1.3523851 0.0000000 0.0296748 0.0000000 -1.4254264 0.0000000 0.0665948 0.0000000 -1.2452760 3 Cl -1.3523851 0.0000000 -0.0296748 0.0000000 -1.4254264 0.0000000 -0.0665948 0.0000000 -1.2452760 4 Cl -1.3523851 0.0000000 -0.0296748 0.0000000 -1.4254264 0.0000000 -0.0665948 0.0000000 -1.2452760 5 Cl -1.2478033 0.0000000 0.0946973 0.0000000 -1.2199477 0.0000000 0.1099363 0.0000000 -1.4696347 6 Cl -1.2478033 0.0000000 0.0946973 0.0000000 -1.2199477 0.0000000 0.1099363 0.0000000 -1.4696347 7 Cl -1.2478033 0.0000000 -0.0946973 0.0000000 -1.2199477 0.0000000 -0.1099363 0.0000000 -1.4696347 8 Cl -1.2478033 0.0000000 -0.0946973 0.0000000 -1.2199477 0.0000000 -0.1099363 0.0000000 -1.4696347 9 Ba 2.6001883 0.0000000 -0.0812348 0.0000000 2.6453741 0.0000000 -0.1144795 0.0000000 2.7149107 10 Ba 2.6001883 0.0000000 -0.0812348 0.0000000 2.6453741 0.0000000 -0.1144795 0.0000000 2.7149107 11 Ba 2.6001883 0.0000000 0.0812348 0.0000000 2.6453741 0.0000000 0.1144795 0.0000000 2.7149107 12 Ba 2.6001883 0.0000000 0.0812348 0.0000000 2.6453741 0.0000000 0.1144795 0.0000000 2.7149107 ---------------------------------------------------------------------------- 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: 1.495 Solver_block: 200 / 240 - Time: 1.505 Solver_block: 240 / 240 - Time: 0.670 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.698 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:21:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.805374720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.700690160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391123240000001 Atomic positions (fractional): 1 Cl 0.02874981035249 0.25000000000000 0.33019064504835 35.453 2 Cl 0.97125018964751 0.75000000000000 0.66980935495165 35.453 3 Cl 0.52874981035249 0.25000000000000 0.16980935495165 35.453 4 Cl 0.47125018964751 0.75000000000000 0.83019064504835 35.453 5 Cl 0.35738362557101 0.75000000000000 0.42993418390596 35.453 6 Cl 0.64261637442899 0.25000000000000 0.57006581609404 35.453 7 Cl 0.85738362557101 0.75000000000000 0.07006581609404 35.453 8 Cl 0.14261637442899 0.25000000000000 0.92993418390596 35.453 9 Ba 0.24813400933376 0.25000000000000 0.61744347001681 137.327 10 Ba 0.75186599066625 0.75000000000000 0.38255652998319 137.327 11 Ba 0.74813400933375 0.25000000000000 0.88255652998319 137.327 12 Ba 0.25186599066624 0.75000000000000 0.11744347001681 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.610749440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.102070480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.782246480000001 Atomic positions (fractional): 1 Cl 0.01437490517624 0.08333333333333 0.16509532252418 35.453 > 1 2 Cl 0.51437490517624 0.08333333333333 0.16509532252418 35.453 > 1 3 Cl 0.01437490517624 0.41666666666667 0.16509532252418 35.453 > 1 4 Cl 0.51437490517624 0.41666666666667 0.16509532252418 35.453 > 1 5 Cl 0.01437490517624 0.75000000000000 0.16509532252418 35.453 > 1 6 Cl 0.51437490517624 0.75000000000000 0.16509532252418 35.453 > 1 7 Cl 0.01437490517624 0.08333333333333 0.66509532252418 35.453 > 1 8 Cl 0.51437490517624 0.08333333333333 0.66509532252418 35.453 > 1 9 Cl 0.01437490517624 0.41666666666667 0.66509532252418 35.453 > 1 10 Cl 0.51437490517624 0.41666666666667 0.66509532252418 35.453 > 1 11 Cl 0.01437490517624 0.75000000000000 0.66509532252418 35.453 > 1 12 Cl 0.51437490517624 0.75000000000000 0.66509532252418 35.453 > 1 13 Cl 0.48562509482376 0.25000000000000 0.33490467747582 35.453 > 13 14 Cl 0.98562509482376 0.25000000000000 0.33490467747582 35.453 > 13 15 Cl 0.48562509482376 0.58333333333333 0.33490467747582 35.453 > 13 16 Cl 0.98562509482376 0.58333333333333 0.33490467747582 35.453 > 13 17 Cl 0.48562509482376 0.91666666666667 0.33490467747582 35.453 > 13 18 Cl 0.98562509482376 0.91666666666667 0.33490467747582 35.453 > 13 19 Cl 0.48562509482376 0.25000000000000 0.83490467747582 35.453 > 13 20 Cl 0.98562509482376 0.25000000000000 0.83490467747582 35.453 > 13 21 Cl 0.48562509482376 0.58333333333333 0.83490467747582 35.453 > 13 22 Cl 0.98562509482376 0.58333333333333 0.83490467747582 35.453 > 13 23 Cl 0.48562509482376 0.91666666666667 0.83490467747582 35.453 > 13 24 Cl 0.98562509482376 0.91666666666667 0.83490467747582 35.453 > 13 25 Cl 0.26437490517624 0.08333333333333 0.08490467747582 35.453 > 25 26 Cl 0.76437490517624 0.08333333333333 0.08490467747582 35.453 > 25 27 Cl 0.26437490517624 0.41666666666667 0.08490467747582 35.453 > 25 28 Cl 0.76437490517624 0.41666666666667 0.08490467747582 35.453 > 25 29 Cl 0.26437490517624 0.75000000000000 0.08490467747582 35.453 > 25 30 Cl 0.76437490517624 0.75000000000000 0.08490467747582 35.453 > 25 31 Cl 0.26437490517624 0.08333333333333 0.58490467747582 35.453 > 25 32 Cl 0.76437490517624 0.08333333333333 0.58490467747582 35.453 > 25 33 Cl 0.26437490517624 0.41666666666667 0.58490467747582 35.453 > 25 34 Cl 0.76437490517624 0.41666666666667 0.58490467747582 35.453 > 25 35 Cl 0.26437490517624 0.75000000000000 0.58490467747582 35.453 > 25 36 Cl 0.76437490517624 0.75000000000000 0.58490467747582 35.453 > 25 37 Cl 0.23562509482376 0.25000000000000 0.41509532252418 35.453 > 37 38 Cl 0.73562509482376 0.25000000000000 0.41509532252418 35.453 > 37 39 Cl 0.23562509482376 0.58333333333333 0.41509532252418 35.453 > 37 40 Cl 0.73562509482376 0.58333333333333 0.41509532252418 35.453 > 37 41 Cl 0.23562509482376 0.91666666666667 0.41509532252418 35.453 > 37 42 Cl 0.73562509482376 0.91666666666667 0.41509532252418 35.453 > 37 43 Cl 0.23562509482376 0.25000000000000 0.91509532252418 35.453 > 37 44 Cl 0.73562509482376 0.25000000000000 0.91509532252418 35.453 > 37 45 Cl 0.23562509482376 0.58333333333333 0.91509532252418 35.453 > 37 46 Cl 0.73562509482376 0.58333333333333 0.91509532252418 35.453 > 37 47 Cl 0.23562509482376 0.91666666666667 0.91509532252418 35.453 > 37 48 Cl 0.73562509482376 0.91666666666667 0.91509532252418 35.453 > 37 49 Cl 0.17869181278551 0.25000000000000 0.21496709195298 35.453 > 49 50 Cl 0.67869181278551 0.25000000000000 0.21496709195298 35.453 > 49 51 Cl 0.17869181278551 0.58333333333333 0.21496709195298 35.453 > 49 52 Cl 0.67869181278551 0.58333333333333 0.21496709195298 35.453 > 49 53 Cl 0.17869181278551 0.91666666666667 0.21496709195298 35.453 > 49 54 Cl 0.67869181278551 0.91666666666667 0.21496709195298 35.453 > 49 55 Cl 0.17869181278551 0.25000000000000 0.71496709195298 35.453 > 49 56 Cl 0.67869181278551 0.25000000000000 0.71496709195298 35.453 > 49 57 Cl 0.17869181278551 0.58333333333333 0.71496709195298 35.453 > 49 58 Cl 0.67869181278551 0.58333333333333 0.71496709195298 35.453 > 49 59 Cl 0.17869181278551 0.91666666666667 0.71496709195298 35.453 > 49 60 Cl 0.67869181278551 0.91666666666667 0.71496709195298 35.453 > 49 61 Cl 0.32130818721449 0.08333333333333 0.28503290804702 35.453 > 61 62 Cl 0.82130818721449 0.08333333333333 0.28503290804702 35.453 > 61 63 Cl 0.32130818721449 0.41666666666667 0.28503290804702 35.453 > 61 64 Cl 0.82130818721449 0.41666666666667 0.28503290804702 35.453 > 61 65 Cl 0.32130818721449 0.75000000000000 0.28503290804702 35.453 > 61 66 Cl 0.82130818721449 0.75000000000000 0.28503290804702 35.453 > 61 67 Cl 0.32130818721449 0.08333333333333 0.78503290804702 35.453 > 61 68 Cl 0.82130818721449 0.08333333333333 0.78503290804702 35.453 > 61 69 Cl 0.32130818721449 0.41666666666667 0.78503290804702 35.453 > 61 70 Cl 0.82130818721449 0.41666666666667 0.78503290804702 35.453 > 61 71 Cl 0.32130818721449 0.75000000000000 0.78503290804702 35.453 > 61 72 Cl 0.82130818721449 0.75000000000000 0.78503290804702 35.453 > 61 73 Cl 0.42869181278551 0.25000000000000 0.03503290804702 35.453 > 73 74 Cl 0.92869181278551 0.25000000000000 0.03503290804702 35.453 > 73 75 Cl 0.42869181278551 0.58333333333333 0.03503290804702 35.453 > 73 76 Cl 0.92869181278551 0.58333333333333 0.03503290804702 35.453 > 73 77 Cl 0.42869181278551 0.91666666666667 0.03503290804702 35.453 > 73 78 Cl 0.92869181278551 0.91666666666667 0.03503290804702 35.453 > 73 79 Cl 0.42869181278551 0.25000000000000 0.53503290804702 35.453 > 73 80 Cl 0.92869181278551 0.25000000000000 0.53503290804702 35.453 > 73 81 Cl 0.42869181278551 0.58333333333333 0.53503290804702 35.453 > 73 82 Cl 0.92869181278551 0.58333333333333 0.53503290804702 35.453 > 73 83 Cl 0.42869181278551 0.91666666666667 0.53503290804702 35.453 > 73 84 Cl 0.92869181278551 0.91666666666667 0.53503290804702 35.453 > 73 85 Cl 0.07130818721449 0.08333333333333 0.46496709195298 35.453 > 85 86 Cl 0.57130818721449 0.08333333333333 0.46496709195298 35.453 > 85 87 Cl 0.07130818721449 0.41666666666667 0.46496709195298 35.453 > 85 88 Cl 0.57130818721449 0.41666666666667 0.46496709195298 35.453 > 85 89 Cl 0.07130818721449 0.75000000000000 0.46496709195298 35.453 > 85 90 Cl 0.57130818721449 0.75000000000000 0.46496709195298 35.453 > 85 91 Cl 0.07130818721449 0.08333333333333 0.96496709195298 35.453 > 85 92 Cl 0.57130818721449 0.08333333333333 0.96496709195298 35.453 > 85 93 Cl 0.07130818721449 0.41666666666667 0.96496709195298 35.453 > 85 94 Cl 0.57130818721449 0.41666666666667 0.96496709195298 35.453 > 85 95 Cl 0.07130818721449 0.75000000000000 0.96496709195298 35.453 > 85 96 Cl 0.57130818721449 0.75000000000000 0.96496709195298 35.453 > 85 97 Ba 0.12406700466688 0.08333333333333 0.30872173500841 137.327 > 97 98 Ba 0.62406700466688 0.08333333333333 0.30872173500841 137.327 > 97 99 Ba 0.12406700466688 0.41666666666667 0.30872173500841 137.327 > 97 100 Ba 0.62406700466688 0.41666666666667 0.30872173500841 137.327 > 97 101 Ba 0.12406700466688 0.75000000000000 0.30872173500841 137.327 > 97 102 Ba 0.62406700466688 0.75000000000000 0.30872173500841 137.327 > 97 103 Ba 0.12406700466688 0.08333333333333 0.80872173500841 137.327 > 97 104 Ba 0.62406700466688 0.08333333333333 0.80872173500841 137.327 > 97 105 Ba 0.12406700466688 0.41666666666667 0.80872173500841 137.327 > 97 106 Ba 0.62406700466688 0.41666666666667 0.80872173500841 137.327 > 97 107 Ba 0.12406700466688 0.75000000000000 0.80872173500841 137.327 > 97 108 Ba 0.62406700466688 0.75000000000000 0.80872173500841 137.327 > 97 109 Ba 0.37593299533312 0.25000000000000 0.19127826499159 137.327 > 109 110 Ba 0.87593299533312 0.25000000000000 0.19127826499159 137.327 > 109 111 Ba 0.37593299533312 0.58333333333333 0.19127826499159 137.327 > 109 112 Ba 0.87593299533312 0.58333333333333 0.19127826499159 137.327 > 109 113 Ba 0.37593299533312 0.91666666666667 0.19127826499159 137.327 > 109 114 Ba 0.87593299533312 0.91666666666667 0.19127826499159 137.327 > 109 115 Ba 0.37593299533312 0.25000000000000 0.69127826499159 137.327 > 109 116 Ba 0.87593299533312 0.25000000000000 0.69127826499159 137.327 > 109 117 Ba 0.37593299533312 0.58333333333333 0.69127826499159 137.327 > 109 118 Ba 0.87593299533312 0.58333333333333 0.69127826499159 137.327 > 109 119 Ba 0.37593299533312 0.91666666666667 0.69127826499159 137.327 > 109 120 Ba 0.87593299533312 0.91666666666667 0.69127826499159 137.327 > 109 121 Ba 0.37406700466688 0.08333333333333 0.44127826499159 137.327 > 121 122 Ba 0.87406700466688 0.08333333333333 0.44127826499159 137.327 > 121 123 Ba 0.37406700466688 0.41666666666667 0.44127826499159 137.327 > 121 124 Ba 0.87406700466688 0.41666666666667 0.44127826499159 137.327 > 121 125 Ba 0.37406700466688 0.75000000000000 0.44127826499159 137.327 > 121 126 Ba 0.87406700466688 0.75000000000000 0.44127826499159 137.327 > 121 127 Ba 0.37406700466688 0.08333333333333 0.94127826499159 137.327 > 121 128 Ba 0.87406700466688 0.08333333333333 0.94127826499159 137.327 > 121 129 Ba 0.37406700466688 0.41666666666667 0.94127826499159 137.327 > 121 130 Ba 0.87406700466688 0.41666666666667 0.94127826499159 137.327 > 121 131 Ba 0.37406700466688 0.75000000000000 0.94127826499159 137.327 > 121 132 Ba 0.87406700466688 0.75000000000000 0.94127826499159 137.327 > 121 133 Ba 0.12593299533312 0.25000000000000 0.05872173500841 137.327 > 133 134 Ba 0.62593299533312 0.25000000000000 0.05872173500841 137.327 > 133 135 Ba 0.12593299533312 0.58333333333333 0.05872173500841 137.327 > 133 136 Ba 0.62593299533312 0.58333333333333 0.05872173500841 137.327 > 133 137 Ba 0.12593299533312 0.91666666666667 0.05872173500841 137.327 > 133 138 Ba 0.62593299533312 0.91666666666667 0.05872173500841 137.327 > 133 139 Ba 0.12593299533312 0.25000000000000 0.55872173500841 137.327 > 133 140 Ba 0.62593299533312 0.25000000000000 0.55872173500841 137.327 > 133 141 Ba 0.12593299533312 0.58333333333333 0.55872173500841 137.327 > 133 142 Ba 0.62593299533312 0.58333333333333 0.55872173500841 137.327 > 133 143 Ba 0.12593299533312 0.91666666666667 0.55872173500841 137.327 > 133 144 Ba 0.62593299533312 0.91666666666667 0.55872173500841 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3369480 0.0000000 0.0000000 0.0000000 3.3541209 0.0000000 0.0000000 0.0000000 3.3847227 -------------------------- Born effective charges -------------------------- 1 Cl -1.3523851 0.0000000 0.0296748 0.0000000 -1.4254264 0.0000000 0.0665948 0.0000000 -1.2452760 2 Cl -1.3523851 0.0000000 0.0296748 0.0000000 -1.4254264 0.0000000 0.0665948 0.0000000 -1.2452760 3 Cl -1.3523851 0.0000000 -0.0296748 0.0000000 -1.4254264 0.0000000 -0.0665948 0.0000000 -1.2452760 4 Cl -1.3523851 0.0000000 -0.0296748 0.0000000 -1.4254264 0.0000000 -0.0665948 0.0000000 -1.2452760 5 Cl -1.2478033 0.0000000 0.0946973 0.0000000 -1.2199477 0.0000000 0.1099363 0.0000000 -1.4696347 6 Cl -1.2478033 0.0000000 0.0946973 0.0000000 -1.2199477 0.0000000 0.1099363 0.0000000 -1.4696347 7 Cl -1.2478033 0.0000000 -0.0946973 0.0000000 -1.2199477 0.0000000 -0.1099363 0.0000000 -1.4696347 8 Cl -1.2478033 0.0000000 -0.0946973 0.0000000 -1.2199477 0.0000000 -0.1099363 0.0000000 -1.4696347 9 Ba 2.6001883 0.0000000 -0.0812348 0.0000000 2.6453741 0.0000000 -0.1144795 0.0000000 2.7149107 10 Ba 2.6001883 0.0000000 -0.0812348 0.0000000 2.6453741 0.0000000 -0.1144795 0.0000000 2.7149107 11 Ba 2.6001883 0.0000000 0.0812348 0.0000000 2.6453741 0.0000000 0.1144795 0.0000000 2.7149107 12 Ba 2.6001883 0.0000000 0.0812348 0.0000000 2.6453741 0.0000000 0.1144795 0.0000000 2.7149107 ---------------------------------------------------------------------------- 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 05:21:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.805374720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.700690160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391123240000001 Atomic positions (fractional): 1 Cl 0.02874981035249 0.25000000000000 0.33019064504835 35.453 2 Cl 0.97125018964751 0.75000000000000 0.66980935495165 35.453 3 Cl 0.52874981035249 0.25000000000000 0.16980935495165 35.453 4 Cl 0.47125018964751 0.75000000000000 0.83019064504835 35.453 5 Cl 0.35738362557101 0.75000000000000 0.42993418390596 35.453 6 Cl 0.64261637442899 0.25000000000000 0.57006581609404 35.453 7 Cl 0.85738362557101 0.75000000000000 0.07006581609404 35.453 8 Cl 0.14261637442899 0.25000000000000 0.92993418390596 35.453 9 Ba 0.24813400933376 0.25000000000000 0.61744347001681 137.327 10 Ba 0.75186599066625 0.75000000000000 0.38255652998319 137.327 11 Ba 0.74813400933375 0.25000000000000 0.88255652998319 137.327 12 Ba 0.25186599066624 0.75000000000000 0.11744347001681 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.610749440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.102070480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.782246480000001 Atomic positions (fractional): 1 Cl 0.01437490517624 0.08333333333333 0.16509532252418 35.453 > 1 2 Cl 0.51437490517624 0.08333333333333 0.16509532252418 35.453 > 1 3 Cl 0.01437490517624 0.41666666666667 0.16509532252418 35.453 > 1 4 Cl 0.51437490517624 0.41666666666667 0.16509532252418 35.453 > 1 5 Cl 0.01437490517624 0.75000000000000 0.16509532252418 35.453 > 1 6 Cl 0.51437490517624 0.75000000000000 0.16509532252418 35.453 > 1 7 Cl 0.01437490517624 0.08333333333333 0.66509532252418 35.453 > 1 8 Cl 0.51437490517624 0.08333333333333 0.66509532252418 35.453 > 1 9 Cl 0.01437490517624 0.41666666666667 0.66509532252418 35.453 > 1 10 Cl 0.51437490517624 0.41666666666667 0.66509532252418 35.453 > 1 11 Cl 0.01437490517624 0.75000000000000 0.66509532252418 35.453 > 1 12 Cl 0.51437490517624 0.75000000000000 0.66509532252418 35.453 > 1 13 Cl 0.48562509482376 0.25000000000000 0.33490467747582 35.453 > 13 14 Cl 0.98562509482376 0.25000000000000 0.33490467747582 35.453 > 13 15 Cl 0.48562509482376 0.58333333333333 0.33490467747582 35.453 > 13 16 Cl 0.98562509482376 0.58333333333333 0.33490467747582 35.453 > 13 17 Cl 0.48562509482376 0.91666666666667 0.33490467747582 35.453 > 13 18 Cl 0.98562509482376 0.91666666666667 0.33490467747582 35.453 > 13 19 Cl 0.48562509482376 0.25000000000000 0.83490467747582 35.453 > 13 20 Cl 0.98562509482376 0.25000000000000 0.83490467747582 35.453 > 13 21 Cl 0.48562509482376 0.58333333333333 0.83490467747582 35.453 > 13 22 Cl 0.98562509482376 0.58333333333333 0.83490467747582 35.453 > 13 23 Cl 0.48562509482376 0.91666666666667 0.83490467747582 35.453 > 13 24 Cl 0.98562509482376 0.91666666666667 0.83490467747582 35.453 > 13 25 Cl 0.26437490517624 0.08333333333333 0.08490467747582 35.453 > 25 26 Cl 0.76437490517624 0.08333333333333 0.08490467747582 35.453 > 25 27 Cl 0.26437490517624 0.41666666666667 0.08490467747582 35.453 > 25 28 Cl 0.76437490517624 0.41666666666667 0.08490467747582 35.453 > 25 29 Cl 0.26437490517624 0.75000000000000 0.08490467747582 35.453 > 25 30 Cl 0.76437490517624 0.75000000000000 0.08490467747582 35.453 > 25 31 Cl 0.26437490517624 0.08333333333333 0.58490467747582 35.453 > 25 32 Cl 0.76437490517624 0.08333333333333 0.58490467747582 35.453 > 25 33 Cl 0.26437490517624 0.41666666666667 0.58490467747582 35.453 > 25 34 Cl 0.76437490517624 0.41666666666667 0.58490467747582 35.453 > 25 35 Cl 0.26437490517624 0.75000000000000 0.58490467747582 35.453 > 25 36 Cl 0.76437490517624 0.75000000000000 0.58490467747582 35.453 > 25 37 Cl 0.23562509482376 0.25000000000000 0.41509532252418 35.453 > 37 38 Cl 0.73562509482376 0.25000000000000 0.41509532252418 35.453 > 37 39 Cl 0.23562509482376 0.58333333333333 0.41509532252418 35.453 > 37 40 Cl 0.73562509482376 0.58333333333333 0.41509532252418 35.453 > 37 41 Cl 0.23562509482376 0.91666666666667 0.41509532252418 35.453 > 37 42 Cl 0.73562509482376 0.91666666666667 0.41509532252418 35.453 > 37 43 Cl 0.23562509482376 0.25000000000000 0.91509532252418 35.453 > 37 44 Cl 0.73562509482376 0.25000000000000 0.91509532252418 35.453 > 37 45 Cl 0.23562509482376 0.58333333333333 0.91509532252418 35.453 > 37 46 Cl 0.73562509482376 0.58333333333333 0.91509532252418 35.453 > 37 47 Cl 0.23562509482376 0.91666666666667 0.91509532252418 35.453 > 37 48 Cl 0.73562509482376 0.91666666666667 0.91509532252418 35.453 > 37 49 Cl 0.17869181278551 0.25000000000000 0.21496709195298 35.453 > 49 50 Cl 0.67869181278551 0.25000000000000 0.21496709195298 35.453 > 49 51 Cl 0.17869181278551 0.58333333333333 0.21496709195298 35.453 > 49 52 Cl 0.67869181278551 0.58333333333333 0.21496709195298 35.453 > 49 53 Cl 0.17869181278551 0.91666666666667 0.21496709195298 35.453 > 49 54 Cl 0.67869181278551 0.91666666666667 0.21496709195298 35.453 > 49 55 Cl 0.17869181278551 0.25000000000000 0.71496709195298 35.453 > 49 56 Cl 0.67869181278551 0.25000000000000 0.71496709195298 35.453 > 49 57 Cl 0.17869181278551 0.58333333333333 0.71496709195298 35.453 > 49 58 Cl 0.67869181278551 0.58333333333333 0.71496709195298 35.453 > 49 59 Cl 0.17869181278551 0.91666666666667 0.71496709195298 35.453 > 49 60 Cl 0.67869181278551 0.91666666666667 0.71496709195298 35.453 > 49 61 Cl 0.32130818721449 0.08333333333333 0.28503290804702 35.453 > 61 62 Cl 0.82130818721449 0.08333333333333 0.28503290804702 35.453 > 61 63 Cl 0.32130818721449 0.41666666666667 0.28503290804702 35.453 > 61 64 Cl 0.82130818721449 0.41666666666667 0.28503290804702 35.453 > 61 65 Cl 0.32130818721449 0.75000000000000 0.28503290804702 35.453 > 61 66 Cl 0.82130818721449 0.75000000000000 0.28503290804702 35.453 > 61 67 Cl 0.32130818721449 0.08333333333333 0.78503290804702 35.453 > 61 68 Cl 0.82130818721449 0.08333333333333 0.78503290804702 35.453 > 61 69 Cl 0.32130818721449 0.41666666666667 0.78503290804702 35.453 > 61 70 Cl 0.82130818721449 0.41666666666667 0.78503290804702 35.453 > 61 71 Cl 0.32130818721449 0.75000000000000 0.78503290804702 35.453 > 61 72 Cl 0.82130818721449 0.75000000000000 0.78503290804702 35.453 > 61 73 Cl 0.42869181278551 0.25000000000000 0.03503290804702 35.453 > 73 74 Cl 0.92869181278551 0.25000000000000 0.03503290804702 35.453 > 73 75 Cl 0.42869181278551 0.58333333333333 0.03503290804702 35.453 > 73 76 Cl 0.92869181278551 0.58333333333333 0.03503290804702 35.453 > 73 77 Cl 0.42869181278551 0.91666666666667 0.03503290804702 35.453 > 73 78 Cl 0.92869181278551 0.91666666666667 0.03503290804702 35.453 > 73 79 Cl 0.42869181278551 0.25000000000000 0.53503290804702 35.453 > 73 80 Cl 0.92869181278551 0.25000000000000 0.53503290804702 35.453 > 73 81 Cl 0.42869181278551 0.58333333333333 0.53503290804702 35.453 > 73 82 Cl 0.92869181278551 0.58333333333333 0.53503290804702 35.453 > 73 83 Cl 0.42869181278551 0.91666666666667 0.53503290804702 35.453 > 73 84 Cl 0.92869181278551 0.91666666666667 0.53503290804702 35.453 > 73 85 Cl 0.07130818721449 0.08333333333333 0.46496709195298 35.453 > 85 86 Cl 0.57130818721449 0.08333333333333 0.46496709195298 35.453 > 85 87 Cl 0.07130818721449 0.41666666666667 0.46496709195298 35.453 > 85 88 Cl 0.57130818721449 0.41666666666667 0.46496709195298 35.453 > 85 89 Cl 0.07130818721449 0.75000000000000 0.46496709195298 35.453 > 85 90 Cl 0.57130818721449 0.75000000000000 0.46496709195298 35.453 > 85 91 Cl 0.07130818721449 0.08333333333333 0.96496709195298 35.453 > 85 92 Cl 0.57130818721449 0.08333333333333 0.96496709195298 35.453 > 85 93 Cl 0.07130818721449 0.41666666666667 0.96496709195298 35.453 > 85 94 Cl 0.57130818721449 0.41666666666667 0.96496709195298 35.453 > 85 95 Cl 0.07130818721449 0.75000000000000 0.96496709195298 35.453 > 85 96 Cl 0.57130818721449 0.75000000000000 0.96496709195298 35.453 > 85 97 Ba 0.12406700466688 0.08333333333333 0.30872173500841 137.327 > 97 98 Ba 0.62406700466688 0.08333333333333 0.30872173500841 137.327 > 97 99 Ba 0.12406700466688 0.41666666666667 0.30872173500841 137.327 > 97 100 Ba 0.62406700466688 0.41666666666667 0.30872173500841 137.327 > 97 101 Ba 0.12406700466688 0.75000000000000 0.30872173500841 137.327 > 97 102 Ba 0.62406700466688 0.75000000000000 0.30872173500841 137.327 > 97 103 Ba 0.12406700466688 0.08333333333333 0.80872173500841 137.327 > 97 104 Ba 0.62406700466688 0.08333333333333 0.80872173500841 137.327 > 97 105 Ba 0.12406700466688 0.41666666666667 0.80872173500841 137.327 > 97 106 Ba 0.62406700466688 0.41666666666667 0.80872173500841 137.327 > 97 107 Ba 0.12406700466688 0.75000000000000 0.80872173500841 137.327 > 97 108 Ba 0.62406700466688 0.75000000000000 0.80872173500841 137.327 > 97 109 Ba 0.37593299533312 0.25000000000000 0.19127826499159 137.327 > 109 110 Ba 0.87593299533312 0.25000000000000 0.19127826499159 137.327 > 109 111 Ba 0.37593299533312 0.58333333333333 0.19127826499159 137.327 > 109 112 Ba 0.87593299533312 0.58333333333333 0.19127826499159 137.327 > 109 113 Ba 0.37593299533312 0.91666666666667 0.19127826499159 137.327 > 109 114 Ba 0.87593299533312 0.91666666666667 0.19127826499159 137.327 > 109 115 Ba 0.37593299533312 0.25000000000000 0.69127826499159 137.327 > 109 116 Ba 0.87593299533312 0.25000000000000 0.69127826499159 137.327 > 109 117 Ba 0.37593299533312 0.58333333333333 0.69127826499159 137.327 > 109 118 Ba 0.87593299533312 0.58333333333333 0.69127826499159 137.327 > 109 119 Ba 0.37593299533312 0.91666666666667 0.69127826499159 137.327 > 109 120 Ba 0.87593299533312 0.91666666666667 0.69127826499159 137.327 > 109 121 Ba 0.37406700466688 0.08333333333333 0.44127826499159 137.327 > 121 122 Ba 0.87406700466688 0.08333333333333 0.44127826499159 137.327 > 121 123 Ba 0.37406700466688 0.41666666666667 0.44127826499159 137.327 > 121 124 Ba 0.87406700466688 0.41666666666667 0.44127826499159 137.327 > 121 125 Ba 0.37406700466688 0.75000000000000 0.44127826499159 137.327 > 121 126 Ba 0.87406700466688 0.75000000000000 0.44127826499159 137.327 > 121 127 Ba 0.37406700466688 0.08333333333333 0.94127826499159 137.327 > 121 128 Ba 0.87406700466688 0.08333333333333 0.94127826499159 137.327 > 121 129 Ba 0.37406700466688 0.41666666666667 0.94127826499159 137.327 > 121 130 Ba 0.87406700466688 0.41666666666667 0.94127826499159 137.327 > 121 131 Ba 0.37406700466688 0.75000000000000 0.94127826499159 137.327 > 121 132 Ba 0.87406700466688 0.75000000000000 0.94127826499159 137.327 > 121 133 Ba 0.12593299533312 0.25000000000000 0.05872173500841 137.327 > 133 134 Ba 0.62593299533312 0.25000000000000 0.05872173500841 137.327 > 133 135 Ba 0.12593299533312 0.58333333333333 0.05872173500841 137.327 > 133 136 Ba 0.62593299533312 0.58333333333333 0.05872173500841 137.327 > 133 137 Ba 0.12593299533312 0.91666666666667 0.05872173500841 137.327 > 133 138 Ba 0.62593299533312 0.91666666666667 0.05872173500841 137.327 > 133 139 Ba 0.12593299533312 0.25000000000000 0.55872173500841 137.327 > 133 140 Ba 0.62593299533312 0.25000000000000 0.55872173500841 137.327 > 133 141 Ba 0.12593299533312 0.58333333333333 0.55872173500841 137.327 > 133 142 Ba 0.62593299533312 0.58333333333333 0.55872173500841 137.327 > 133 143 Ba 0.12593299533312 0.91666666666667 0.55872173500841 137.327 > 133 144 Ba 0.62593299533312 0.91666666666667 0.55872173500841 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3369480 0.0000000 0.0000000 0.0000000 3.3541209 0.0000000 0.0000000 0.0000000 3.3847227 -------------------------- Born effective charges -------------------------- 1 Cl -1.3523851 0.0000000 0.0296748 0.0000000 -1.4254264 0.0000000 0.0665948 0.0000000 -1.2452760 2 Cl -1.3523851 0.0000000 0.0296748 0.0000000 -1.4254264 0.0000000 0.0665948 0.0000000 -1.2452760 3 Cl -1.3523851 0.0000000 -0.0296748 0.0000000 -1.4254264 0.0000000 -0.0665948 0.0000000 -1.2452760 4 Cl -1.3523851 0.0000000 -0.0296748 0.0000000 -1.4254264 0.0000000 -0.0665948 0.0000000 -1.2452760 5 Cl -1.2478033 0.0000000 0.0946973 0.0000000 -1.2199477 0.0000000 0.1099363 0.0000000 -1.4696347 6 Cl -1.2478033 0.0000000 0.0946973 0.0000000 -1.2199477 0.0000000 0.1099363 0.0000000 -1.4696347 7 Cl -1.2478033 0.0000000 -0.0946973 0.0000000 -1.2199477 0.0000000 -0.1099363 0.0000000 -1.4696347 8 Cl -1.2478033 0.0000000 -0.0946973 0.0000000 -1.2199477 0.0000000 -0.1099363 0.0000000 -1.4696347 9 Ba 2.6001883 0.0000000 -0.0812348 0.0000000 2.6453741 0.0000000 -0.1144795 0.0000000 2.7149107 10 Ba 2.6001883 0.0000000 -0.0812348 0.0000000 2.6453741 0.0000000 -0.1144795 0.0000000 2.7149107 11 Ba 2.6001883 0.0000000 0.0812348 0.0000000 2.6453741 0.0000000 0.1144795 0.0000000 2.7149107 12 Ba 2.6001883 0.0000000 0.0812348 0.0000000 2.6453741 0.0000000 0.1144795 0.0000000 2.7149107 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 6 11 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 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 0.981 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 17.672 0.000 0.000) 17.672 0.439 ( 19.941 0.000 0.000) 19.941 0.725 ( 33.287 0.000 0.000) 33.287 1.043 ( 5.479 0.000 0.000) 5.479 1.494 ( -7.537 0.000 0.000) 7.537 1.551 ( -3.448 0.000 0.000) 3.448 1.601 ( -0.968 0.000 0.000) 0.968 1.703 ( -3.451 0.000 0.000) 3.451 2.124 ( -9.849 0.000 0.000) 9.849 2.455 ( 4.620 0.000 0.000) 4.620 2.702 ( -10.355 0.000 0.000) 10.355 3.125 ( -10.803 0.000 0.000) 10.803 3.168 ( 1.372 0.000 0.000) 1.372 3.259 ( -1.441 0.000 0.000) 1.441 3.326 ( -1.513 0.000 0.000) 1.513 3.327 ( 1.601 0.000 0.000) 1.601 3.460 ( -1.372 0.000 0.000) 1.372 3.556 ( -2.945 0.000 0.000) 2.945 3.593 ( 3.527 0.000 0.000) 3.527 3.594 ( -6.533 0.000 0.000) 6.533 3.913 ( -1.578 0.000 0.000) 1.578 3.942 ( 7.270 0.000 0.000) 7.270 4.439 ( 2.251 0.000 0.000) 2.251 4.522 ( 1.797 0.000 0.000) 1.797 4.805 ( 2.763 0.000 0.000) 2.763 4.927 ( 2.173 0.000 0.000) 2.173 4.981 ( 0.002 0.000 0.000) 0.002 5.103 ( -0.428 0.000 0.000) 0.428 5.294 ( 8.242 0.000 0.000) 8.242 5.450 ( -0.253 0.000 0.000) 0.253 5.454 ( -0.393 0.000 0.000) 0.393 5.632 ( 0.111 0.000 0.000) 0.111 5.740 ( 0.451 0.000 0.000) 0.451 5.776 ( -1.097 0.000 0.000) 1.097 5.893 ( 0.052 0.000 0.000) 0.052 6.294 ( -3.895 0.000 0.000) 3.895 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.744 ( 15.443 0.000 0.000) 15.443 0.838 ( 17.130 0.000 0.000) 17.130 1.186 ( 6.540 0.000 0.000) 6.540 1.278 ( -7.837 0.000 0.000) 7.837 1.418 ( 26.423 0.000 0.000) 26.423 1.443 ( -5.970 0.000 0.000) 5.970 1.592 ( 0.860 0.000 0.000) 0.860 1.595 ( -6.455 0.000 0.000) 6.455 1.901 ( -9.752 0.000 0.000) 9.752 2.446 ( -14.188 0.000 0.000) 14.188 2.535 ( 3.122 0.000 0.000) 3.122 2.835 ( -14.068 0.000 0.000) 14.068 3.216 ( 3.087 0.000 0.000) 3.087 3.237 ( -0.440 0.000 0.000) 0.440 3.284 ( -2.170 0.000 0.000) 2.170 3.365 ( 1.994 0.000 0.000) 1.994 3.384 ( -4.081 0.000 0.000) 4.081 3.483 ( -3.521 0.000 0.000) 3.521 3.506 ( -1.460 0.000 0.000) 1.460 3.626 ( -3.362 0.000 0.000) 3.362 3.935 ( 4.991 0.000 0.000) 4.991 4.053 ( 2.636 0.000 0.000) 2.636 4.500 ( 2.870 0.000 0.000) 2.870 4.552 ( 0.694 0.000 0.000) 0.694 4.875 ( 3.468 0.000 0.000) 3.468 4.974 ( -0.833 0.000 0.000) 0.833 4.992 ( 3.407 0.000 0.000) 3.407 5.089 ( -0.971 0.000 0.000) 0.971 5.443 ( -0.291 0.000 0.000) 0.291 5.444 ( -0.395 0.000 0.000) 0.395 5.480 ( 8.126 0.000 0.000) 8.126 5.636 ( 0.076 0.000 0.000) 0.076 5.737 ( -0.938 0.000 0.000) 0.938 5.743 ( -1.847 0.000 0.000) 1.847 5.925 ( 3.350 0.000 0.000) 3.350 6.180 ( -6.482 0.000 0.000) 6.482 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -12.384 0.000 0.000) 12.384 1.040 ( 12.384 0.000 0.000) 12.384 1.150 ( -11.061 0.000 0.000) 11.061 1.150 ( 11.061 0.000 0.000) 11.061 1.444 ( -6.706 0.000 0.000) 6.706 1.444 ( 6.706 0.000 0.000) 6.706 1.662 ( -5.316 0.000 0.000) 5.316 1.662 ( 5.316 0.000 0.000) 5.316 2.044 ( -22.841 0.000 0.000) 22.841 2.044 ( 22.841 0.000 0.000) 22.841 2.619 ( -5.900 0.000 0.000) 5.900 2.619 ( 5.900 0.000 0.000) 5.900 3.246 ( -1.223 0.000 0.000) 1.223 3.246 ( 1.223 0.000 0.000) 1.223 3.295 ( -4.132 0.000 0.000) 4.132 3.295 ( 4.132 0.000 0.000) 4.132 3.415 ( -2.765 0.000 0.000) 2.765 3.415 ( 2.765 0.000 0.000) 2.765 3.532 ( -3.603 0.000 0.000) 3.603 3.532 ( 3.603 0.000 0.000) 3.603 4.043 ( -3.469 0.000 0.000) 3.469 4.043 ( 3.469 0.000 0.000) 3.469 4.546 ( -1.303 0.000 0.000) 1.303 4.546 ( 1.303 0.000 0.000) 1.303 4.940 ( -2.384 0.000 0.000) 2.384 4.940 ( 2.384 0.000 0.000) 2.384 5.056 ( -2.290 0.000 0.000) 2.290 5.056 ( 2.290 0.000 0.000) 2.290 5.440 ( -0.011 0.000 0.000) 0.011 5.440 ( 0.011 0.000 0.000) 0.011 5.609 ( -3.510 0.000 0.000) 3.510 5.609 ( 3.510 0.000 0.000) 3.510 5.717 ( -0.132 0.000 0.000) 0.132 5.717 ( 0.132 0.000 0.000) 0.132 6.035 ( -6.534 0.000 0.000) 6.534 6.035 ( 6.534 0.000 0.000) 6.534 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.248 ( 0.000 14.123 0.000) 14.123 0.397 ( 0.000 20.065 0.000) 20.065 0.643 ( 0.000 31.738 0.000) 31.738 1.060 ( 0.000 7.703 0.000) 7.703 1.556 ( 0.000 -0.155 0.000) 0.155 1.619 ( 0.000 4.187 0.000) 4.187 1.762 ( 0.000 2.107 0.000) 2.107 1.777 ( 0.000 13.036 0.000) 13.036 2.158 ( 0.000 9.348 0.000) 9.348 2.264 ( 0.000 -0.907 0.000) 0.907 2.743 ( 0.000 -8.937 0.000) 8.937 3.133 ( 0.000 -2.105 0.000) 2.105 3.224 ( 0.000 -2.503 0.000) 2.503 3.240 ( 0.000 -4.886 0.000) 4.886 3.308 ( 0.000 -4.085 0.000) 4.085 3.425 ( 0.000 1.663 0.000) 1.663 3.548 ( 0.000 -3.829 0.000) 3.829 3.604 ( 0.000 -0.264 0.000) 0.264 3.761 ( 0.000 0.595 0.000) 0.595 3.786 ( 0.000 -1.505 0.000) 1.505 3.802 ( 0.000 2.820 0.000) 2.820 3.967 ( 0.000 3.775 0.000) 3.775 4.321 ( 0.000 -8.377 0.000) 8.377 4.364 ( 0.000 -3.898 0.000) 3.898 4.608 ( 0.000 0.663 0.000) 0.663 4.792 ( 0.000 1.330 0.000) 1.330 4.984 ( 0.000 6.919 0.000) 6.919 5.003 ( 0.000 -13.892 0.000) 13.892 5.086 ( 0.000 -2.262 0.000) 2.262 5.461 ( 0.000 0.392 0.000) 0.392 5.589 ( 0.000 8.915 0.000) 8.915 5.640 ( 0.000 0.834 0.000) 0.834 5.718 ( 0.000 -1.469 0.000) 1.469 5.871 ( 0.000 -2.584 0.000) 2.584 6.073 ( 0.000 -3.642 0.000) 3.642 6.242 ( 0.000 -2.251 0.000) 2.251 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 14.479 7.158 0.000) 16.152 0.492 ( 13.056 9.624 0.000) 16.220 0.994 ( 23.750 20.083 0.000) 31.103 1.118 ( 4.903 7.058 0.000) 8.594 1.476 ( -8.128 1.204 0.000) 8.217 1.531 ( -2.073 0.247 0.000) 2.087 1.748 ( -2.744 12.117 0.000) 12.424 1.778 ( -2.649 6.516 0.000) 7.034 2.071 ( -6.927 -3.204 0.000) 7.632 2.410 ( 7.706 1.952 0.000) 7.949 2.630 ( -8.817 -6.976 0.000) 11.243 3.099 ( -11.279 -2.771 0.000) 11.615 3.135 ( 0.920 -1.998 0.000) 2.199 3.265 ( 1.582 -3.049 0.000) 3.435 3.274 ( -1.718 -4.207 0.000) 4.544 3.458 ( -9.420 5.423 0.000) 10.870 3.493 ( 1.769 2.337 0.000) 2.931 3.544 ( 0.818 -1.961 0.000) 2.125 3.583 ( -1.184 -0.522 0.000) 1.294 3.671 ( -7.079 8.169 0.000) 10.809 3.936 ( -2.553 2.314 0.000) 3.445 3.951 ( 5.790 0.440 0.000) 5.807 4.336 ( 1.655 -8.892 0.000) 9.045 4.426 ( 1.854 -10.077 0.000) 10.246 4.756 ( 6.353 -7.791 0.000) 10.053 4.818 ( 2.336 0.562 0.000) 2.402 5.000 ( 2.485 5.374 0.000) 5.921 5.089 ( 5.829 -12.516 0.000) 13.807 5.141 ( 3.151 -1.926 0.000) 3.693 5.436 ( -2.082 0.068 0.000) 2.083 5.607 ( 1.503 8.957 0.000) 9.082 5.640 ( 0.069 0.784 0.000) 0.787 5.724 ( 0.669 -1.673 0.000) 1.802 5.873 ( 0.392 -1.956 0.000) 1.995 5.938 ( -6.243 6.898 0.000) 9.304 6.230 ( -2.818 -5.198 0.000) 5.913 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 14.015 2.922 0.000) 14.316 0.836 ( 16.757 0.857 0.000) 16.779 1.227 ( 3.552 3.273 0.000) 4.830 1.250 ( -8.204 -1.848 0.000) 8.409 1.483 ( -2.015 4.452 0.000) 4.887 1.554 ( 20.788 11.584 0.000) 23.797 1.667 ( -5.496 7.175 0.000) 9.038 1.678 ( -2.387 7.729 0.000) 8.089 1.905 ( -7.237 0.660 0.000) 7.267 2.417 ( -11.436 -2.585 0.000) 11.725 2.525 ( 3.677 0.855 0.000) 3.775 2.814 ( -13.378 -1.891 0.000) 13.511 3.183 ( 3.394 -1.608 0.000) 3.756 3.250 ( -0.572 -1.875 0.000) 1.960 3.285 ( 0.317 2.123 0.000) 2.147 3.384 ( 0.602 1.449 0.000) 1.569 3.440 ( -5.444 3.872 0.000) 6.680 3.485 ( -3.154 0.435 0.000) 3.184 3.552 ( -3.349 4.487 0.000) 5.599 3.610 ( -1.382 -2.032 0.000) 2.457 3.924 ( 2.844 -0.749 0.000) 2.941 4.032 ( 1.491 -2.067 0.000) 2.549 4.386 ( 2.561 -9.932 0.000) 10.257 4.445 ( 0.044 -10.715 0.000) 10.716 4.847 ( 2.941 -5.801 0.000) 6.504 4.871 ( 1.999 -0.624 0.000) 2.094 5.074 ( 3.942 6.686 0.000) 7.761 5.176 ( 0.097 1.565 0.000) 1.568 5.211 ( 5.083 -13.369 0.000) 14.303 5.380 ( -3.136 -3.047 0.000) 4.372 5.637 ( 0.951 4.990 0.000) 5.079 5.643 ( 0.150 0.591 0.000) 0.610 5.754 ( 2.088 2.597 0.000) 3.332 5.847 ( -2.885 7.165 0.000) 7.724 5.902 ( 2.745 -2.201 0.000) 3.519 6.132 ( -5.852 -4.472 0.000) 7.365 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -10.005 -1.024 0.000) 10.057 1.031 ( 10.005 -1.024 0.000) 10.057 1.157 ( -10.030 1.443 0.000) 10.133 1.157 ( 10.030 1.443 0.000) 10.133 1.506 ( -5.236 5.588 0.000) 7.658 1.506 ( 5.236 5.588 0.000) 7.658 1.714 ( -5.144 4.458 0.000) 6.807 1.714 ( 5.144 4.458 0.000) 6.807 2.086 ( -19.603 4.553 0.000) 20.125 2.086 ( 19.603 4.553 0.000) 20.125 2.609 ( -5.523 -0.327 0.000) 5.532 2.609 ( 5.523 -0.327 0.000) 5.532 3.243 ( -0.825 0.313 0.000) 0.883 3.243 ( 0.825 0.313 0.000) 0.883 3.319 ( -4.438 2.002 0.000) 4.869 3.319 ( 4.438 2.002 0.000) 4.869 3.425 ( -2.603 1.013 0.000) 2.793 3.425 ( 2.603 1.013 0.000) 2.793 3.547 ( -2.558 0.962 0.000) 2.733 3.547 ( 2.558 0.962 0.000) 2.733 4.009 ( -3.413 -3.302 0.000) 4.749 4.009 ( 3.413 -3.302 0.000) 4.749 4.430 ( -1.426 -10.521 0.000) 10.617 4.430 ( 1.426 -10.521 0.000) 10.617 4.887 ( -0.649 -2.929 0.000) 3.000 4.887 ( 0.649 -2.929 0.000) 3.000 5.148 ( -2.614 5.213 0.000) 5.831 5.148 ( 2.614 5.213 0.000) 5.831 5.305 ( -3.881 -8.971 0.000) 9.775 5.305 ( 3.881 -8.971 0.000) 9.775 5.645 ( -0.001 1.005 0.000) 1.005 5.645 ( 0.001 1.005 0.000) 1.005 5.798 ( -1.995 6.633 0.000) 6.927 5.798 ( 1.995 6.633 0.000) 6.927 5.999 ( -6.020 -3.481 0.000) 6.954 5.999 ( 6.020 -3.481 0.000) 6.954 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.542 ( 0.000 15.785 0.000) 15.785 0.768 ( 0.000 18.196 0.000) 18.196 1.180 ( 0.000 22.109 0.000) 22.109 1.249 ( 0.000 10.991 0.000) 10.991 1.580 ( 0.000 2.598 0.000) 2.598 1.773 ( 0.000 12.957 0.000) 12.957 1.813 ( 0.000 3.052 0.000) 3.052 2.079 ( 0.000 17.185 0.000) 17.185 2.233 ( 0.000 -2.450 0.000) 2.450 2.383 ( 0.000 12.489 0.000) 12.489 2.525 ( 0.000 -12.838 0.000) 12.838 3.082 ( 0.000 -2.706 0.000) 2.706 3.150 ( 0.000 -3.418 0.000) 3.418 3.160 ( 0.000 -3.794 0.000) 3.794 3.188 ( 0.000 -7.954 0.000) 7.954 3.430 ( 0.000 -1.811 0.000) 1.811 3.461 ( 0.000 -4.926 0.000) 4.926 3.620 ( 0.000 1.993 0.000) 1.993 3.701 ( 0.000 -5.347 0.000) 5.347 3.780 ( 0.000 1.342 0.000) 1.342 3.905 ( 0.000 5.980 0.000) 5.980 4.032 ( 0.000 1.950 0.000) 1.950 4.139 ( 0.000 -9.857 0.000) 9.857 4.257 ( 0.000 -6.981 0.000) 6.981 4.614 ( 0.000 -0.346 0.000) 0.346 4.742 ( 0.000 -11.795 0.000) 11.795 4.816 ( 0.000 1.027 0.000) 1.027 5.020 ( 0.000 -4.578 0.000) 4.578 5.131 ( 0.000 7.569 0.000) 7.569 5.477 ( 0.000 1.293 0.000) 1.293 5.660 ( 0.000 1.136 0.000) 1.136 5.668 ( 0.000 -2.512 0.000) 2.512 5.742 ( 0.000 5.489 0.000) 5.489 5.805 ( 0.000 -3.935 0.000) 3.935 5.977 ( 0.000 -5.960 0.000) 5.960 6.177 ( 0.000 -4.397 0.000) 4.397 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 8.896 12.233 0.000) 15.126 0.758 ( 1.951 15.568 0.000) 15.690 1.280 ( 1.985 8.842 0.000) 9.063 1.314 ( 5.957 10.823 0.000) 12.354 1.569 ( -0.169 3.606 0.000) 3.610 1.627 ( -2.341 13.884 0.000) 14.080 1.918 ( 2.050 8.312 0.000) 8.561 2.014 ( -6.463 13.557 0.000) 15.019 2.037 ( -10.356 -0.680 0.000) 10.379 2.465 ( -4.216 -8.589 0.000) 9.568 2.538 ( 6.837 9.836 0.000) 11.979 3.021 ( -10.790 -4.950 0.000) 11.872 3.098 ( 1.842 -1.431 0.000) 2.332 3.193 ( 3.622 -3.708 0.000) 5.184 3.197 ( 1.256 -3.349 0.000) 3.576 3.458 ( 3.392 -5.313 0.000) 6.304 3.486 ( -8.541 -1.010 0.000) 8.601 3.516 ( 1.310 -2.259 0.000) 2.611 3.596 ( -2.372 2.368 0.000) 3.352 3.834 ( -6.654 7.776 0.000) 10.234 3.949 ( 5.267 -0.499 0.000) 5.290 3.986 ( -3.578 1.917 0.000) 4.059 4.146 ( 0.841 -9.855 0.000) 9.890 4.205 ( -2.044 -11.479 0.000) 11.659 4.684 ( 4.599 -1.927 0.000) 4.987 4.765 ( 2.333 -9.249 0.000) 9.538 4.875 ( 4.706 -2.993 0.000) 5.577 5.061 ( 2.842 -5.745 0.000) 6.409 5.151 ( 1.714 6.983 0.000) 7.191 5.451 ( -2.329 1.244 0.000) 2.640 5.658 ( -0.191 0.833 0.000) 0.854 5.674 ( -0.130 -2.918 0.000) 2.921 5.739 ( 1.215 3.584 0.000) 3.784 5.832 ( 1.776 -1.468 0.000) 2.304 5.960 ( -1.400 -3.578 0.000) 3.843 6.138 ( -3.401 -3.911 0.000) 5.183 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 9.124 5.730 0.000) 10.774 0.891 ( 9.068 4.646 0.000) 10.189 1.256 ( -5.924 2.913 0.000) 6.602 1.291 ( -0.874 3.939 0.000) 4.035 1.612 ( 3.467 8.016 0.000) 8.734 1.736 ( -3.524 6.545 0.000) 7.433 1.818 ( -9.554 4.562 0.000) 10.587 1.831 ( 1.982 4.894 0.000) 5.280 1.986 ( 4.537 11.435 0.000) 12.302 2.383 ( -4.097 0.572 0.000) 4.137 2.618 ( 1.245 8.703 0.000) 8.792 2.784 ( -10.149 -0.511 0.000) 10.162 3.168 ( 4.586 0.228 0.000) 4.592 3.239 ( 2.620 0.785 0.000) 2.735 3.284 ( 4.357 -2.178 0.000) 4.871 3.402 ( 0.111 -0.193 0.000) 0.222 3.464 ( -5.179 -1.056 0.000) 5.286 3.518 ( -1.868 -2.339 0.000) 2.993 3.541 ( -0.143 -1.041 0.000) 1.051 3.658 ( -8.384 5.951 0.000) 10.282 3.920 ( -1.601 0.073 0.000) 1.603 3.980 ( -1.293 -3.164 0.000) 3.418 4.176 ( 1.769 -10.409 0.000) 10.558 4.202 ( 0.781 -12.466 0.000) 12.491 4.773 ( 3.482 -2.861 0.000) 4.507 4.820 ( 1.914 -6.283 0.000) 6.568 4.988 ( 5.384 -7.619 0.000) 9.329 5.103 ( 0.706 -7.151 0.000) 7.186 5.201 ( 3.006 5.794 0.000) 6.528 5.380 ( -4.217 1.648 0.000) 4.527 5.653 ( -0.164 0.304 0.000) 0.345 5.660 ( -0.681 -1.099 0.000) 1.293 5.809 ( 4.715 -0.030 0.000) 4.715 5.867 ( 1.446 0.447 0.000) 1.513 5.927 ( -1.605 -0.523 0.000) 1.688 6.044 ( -5.238 -3.007 0.000) 6.040 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -2.341 -2.525 0.000) 3.443 0.992 ( 2.341 -2.525 0.000) 3.443 1.241 ( -4.339 7.061 0.000) 8.288 1.241 ( 4.339 7.061 0.000) 8.288 1.611 ( -1.468 4.192 0.000) 4.442 1.611 ( 1.468 4.192 0.000) 4.442 1.797 ( -4.759 3.710 0.000) 6.034 1.797 ( 4.759 3.710 0.000) 6.034 2.221 ( -11.742 8.973 0.000) 14.778 2.221 ( 11.742 8.973 0.000) 14.778 2.643 ( -2.666 4.585 0.000) 5.304 2.643 ( 2.666 4.585 0.000) 5.304 3.269 ( -2.613 2.180 0.000) 3.403 3.269 ( 2.613 2.180 0.000) 3.403 3.352 ( -2.817 0.697 0.000) 2.902 3.352 ( 2.817 0.697 0.000) 2.902 3.447 ( -3.334 1.017 0.000) 3.485 3.447 ( 3.334 1.017 0.000) 3.485 3.545 ( -1.231 -1.486 0.000) 1.929 3.545 ( 1.231 -1.486 0.000) 1.929 3.934 ( -2.269 -4.061 0.000) 4.652 3.934 ( 2.269 -4.061 0.000) 4.652 4.206 ( -0.687 -11.056 0.000) 11.078 4.206 ( 0.687 -11.056 0.000) 11.078 4.826 ( -1.313 -3.988 0.000) 4.198 4.826 ( 1.313 -3.988 0.000) 4.198 5.082 ( -2.862 -8.673 0.000) 9.133 5.082 ( 2.862 -8.673 0.000) 9.133 5.282 ( -4.547 3.687 0.000) 5.854 5.282 ( 4.547 3.687 0.000) 5.854 5.652 ( -0.091 -0.203 0.000) 0.222 5.652 ( 0.091 -0.203 0.000) 0.222 5.895 ( -1.415 -0.309 0.000) 1.448 5.895 ( 1.415 -0.309 0.000) 1.448 5.924 ( -5.691 -0.797 0.000) 5.746 5.924 ( 5.691 -0.797 0.000) 5.746 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.842 ( 0.000 14.924 0.000) 14.924 1.096 ( 0.000 15.596 0.000) 15.596 1.453 ( 0.000 9.264 0.000) 9.264 1.478 ( 0.000 10.346 0.000) 10.346 1.656 ( 0.000 5.202 0.000) 5.202 1.873 ( 0.000 2.855 0.000) 2.855 2.107 ( 0.000 16.965 0.000) 16.965 2.168 ( 0.000 -2.308 0.000) 2.308 2.273 ( 0.000 -12.524 0.000) 12.524 2.405 ( 0.000 15.619 0.000) 15.619 2.581 ( 0.000 6.719 0.000) 6.719 3.021 ( 0.000 -8.751 0.000) 8.751 3.051 ( 0.000 0.333 0.000) 0.333 3.095 ( 0.000 -2.312 0.000) 2.312 3.142 ( 0.000 3.022 0.000) 3.022 3.360 ( 0.000 -5.043 0.000) 5.043 3.362 ( 0.000 -5.168 0.000) 5.168 3.602 ( 0.000 -4.288 0.000) 4.288 3.658 ( 0.000 1.151 0.000) 1.151 3.810 ( 0.000 1.584 0.000) 1.584 3.955 ( 0.000 -8.840 0.000) 8.840 4.009 ( 0.000 -4.448 0.000) 4.448 4.017 ( 0.000 5.241 0.000) 5.241 4.105 ( 0.000 -8.305 0.000) 8.305 4.592 ( 0.000 -1.843 0.000) 1.843 4.593 ( 0.000 -3.110 0.000) 3.110 4.828 ( 0.000 0.079 0.000) 0.079 4.912 ( 0.000 -6.439 0.000) 6.439 5.261 ( 0.000 5.609 0.000) 5.609 5.513 ( 0.000 2.430 0.000) 2.430 5.605 ( 0.000 -3.622 0.000) 3.622 5.679 ( 0.000 0.665 0.000) 0.665 5.734 ( 0.000 -2.884 0.000) 2.884 5.818 ( 0.000 2.165 0.000) 2.165 5.857 ( 0.000 -6.087 0.000) 6.087 6.074 ( 0.000 -6.179 0.000) 6.179 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 4.164 12.517 0.000) 13.191 1.046 ( -3.024 13.756 0.000) 14.084 1.444 ( -1.888 8.097 0.000) 8.314 1.471 ( -4.200 6.761 0.000) 7.959 1.657 ( 1.769 4.595 0.000) 4.924 1.824 ( 0.250 4.502 0.000) 4.509 2.035 ( -9.052 0.440 0.000) 9.063 2.119 ( -12.435 -5.411 0.000) 13.562 2.168 ( 3.769 16.716 0.000) 17.136 2.440 ( 2.067 8.605 0.000) 8.849 2.718 ( 8.574 6.561 0.000) 10.796 2.933 ( -6.101 -3.411 0.000) 6.990 3.088 ( 3.378 0.741 0.000) 3.458 3.152 ( 4.694 -1.258 0.000) 4.860 3.164 ( 2.014 1.865 0.000) 2.745 3.340 ( 0.523 -6.434 0.000) 6.455 3.439 ( 2.581 -5.342 0.000) 5.932 3.443 ( -8.441 -2.740 0.000) 8.874 3.635 ( -2.312 0.691 0.000) 2.413 3.921 ( -2.501 -8.412 0.000) 8.776 3.942 ( 6.722 -1.491 0.000) 6.886 3.971 ( -5.104 6.278 0.000) 8.091 3.997 ( -7.560 -8.479 0.000) 11.360 4.026 ( 1.131 -3.169 0.000) 3.364 4.603 ( 1.303 -4.767 0.000) 4.942 4.643 ( 3.748 -2.551 0.000) 4.534 4.859 ( 2.470 -0.658 0.000) 2.556 4.932 ( 1.368 -7.391 0.000) 7.516 5.268 ( 0.653 4.950 0.000) 4.993 5.481 ( -2.739 1.805 0.000) 3.280 5.608 ( 0.266 -3.734 0.000) 3.743 5.665 ( -1.081 -0.394 0.000) 1.151 5.740 ( 0.859 -1.557 0.000) 1.778 5.842 ( 1.947 1.060 0.000) 2.217 5.861 ( 0.234 -5.270 0.000) 5.275 6.060 ( -1.372 -4.547 0.000) 4.750 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 1.036 5.045 0.000) 5.151 1.003 ( -1.562 6.573 0.000) 6.756 1.339 ( -3.753 4.401 0.000) 5.783 1.408 ( 0.345 8.150 0.000) 8.157 1.749 ( 5.711 3.985 0.000) 6.964 1.814 ( -14.086 -2.916 0.000) 14.384 1.829 ( -9.342 3.524 0.000) 9.985 1.887 ( 1.984 3.430 0.000) 3.962 2.267 ( 6.025 14.645 0.000) 15.836 2.473 ( 0.255 8.088 0.000) 8.092 2.812 ( -4.379 3.523 0.000) 5.620 2.823 ( 0.290 10.914 0.000) 10.918 3.187 ( 5.511 0.528 0.000) 5.536 3.227 ( 3.990 -1.716 0.000) 4.343 3.275 ( 5.544 2.465 0.000) 6.067 3.357 ( 0.974 -4.326 0.000) 4.434 3.366 ( 2.332 -8.782 0.000) 9.086 3.432 ( -2.917 -3.006 0.000) 4.189 3.557 ( -4.804 -0.879 0.000) 4.884 3.759 ( -11.372 2.223 0.000) 11.588 3.865 ( -2.426 -6.451 0.000) 6.892 3.894 ( -3.936 -4.767 0.000) 6.182 4.043 ( 2.688 -2.458 0.000) 3.642 4.052 ( 1.205 -2.085 0.000) 2.408 4.657 ( 3.490 -7.556 0.000) 8.323 4.712 ( 2.147 -3.644 0.000) 4.230 4.910 ( 1.980 -2.526 0.000) 3.210 4.951 ( 0.213 -8.045 0.000) 8.048 5.291 ( 1.646 3.615 0.000) 3.972 5.410 ( -3.569 1.337 0.000) 3.811 5.616 ( 0.487 -3.319 0.000) 3.355 5.643 ( -0.856 -1.820 0.000) 2.011 5.775 ( 2.236 -1.516 0.000) 2.702 5.857 ( -0.804 -4.023 0.000) 4.103 5.891 ( 2.523 0.481 0.000) 2.569 6.014 ( -2.818 -1.640 0.000) 3.260 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.870 0.567 0.000) 1.038 0.967 ( 0.870 0.567 0.000) 1.038 1.386 ( -5.303 5.915 0.000) 7.944 1.386 ( 5.303 5.915 0.000) 7.944 1.664 ( -3.411 2.585 0.000) 4.280 1.664 ( 3.411 2.585 0.000) 4.280 1.863 ( -4.013 3.405 0.000) 5.263 1.863 ( 4.013 3.405 0.000) 5.263 2.411 ( -6.058 10.203 0.000) 11.866 2.411 ( 6.058 10.203 0.000) 11.866 2.785 ( -1.745 9.269 0.000) 9.432 2.785 ( 1.745 9.269 0.000) 9.432 3.293 ( -3.090 -3.414 0.000) 4.605 3.293 ( 3.090 -3.414 0.000) 4.605 3.327 ( -5.285 -0.360 0.000) 5.297 3.327 ( 5.285 -0.360 0.000) 5.297 3.442 ( -5.519 -3.227 0.000) 6.393 3.442 ( 5.519 -3.227 0.000) 6.393 3.523 ( -10.140 0.855 0.000) 10.176 3.523 ( 10.140 0.855 0.000) 10.176 3.840 ( -0.647 -5.672 0.000) 5.709 3.840 ( 0.647 -5.672 0.000) 5.709 4.068 ( -0.047 -2.414 0.000) 2.414 4.068 ( 0.047 -2.414 0.000) 2.414 4.720 ( -1.584 -6.522 0.000) 6.711 4.720 ( 1.584 -6.522 0.000) 6.711 4.941 ( -1.005 -5.743 0.000) 5.830 4.941 ( 1.005 -5.743 0.000) 5.830 5.340 ( -2.878 2.218 0.000) 3.634 5.340 ( 2.878 2.218 0.000) 3.634 5.628 ( -0.575 -2.650 0.000) 2.711 5.628 ( 0.575 -2.650 0.000) 2.711 5.825 ( -2.139 -2.874 0.000) 3.583 5.825 ( 2.139 -2.874 0.000) 3.583 5.950 ( -3.014 0.169 0.000) 3.018 5.950 ( 3.014 0.169 0.000) 3.018 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.111 ( 0.000 12.753 0.000) 12.753 1.372 ( 0.000 13.029 0.000) 13.029 1.569 ( 0.000 1.667 0.000) 1.667 1.639 ( 0.000 6.842 0.000) 6.842 1.772 ( 0.000 6.411 0.000) 6.411 1.914 ( 0.000 1.094 0.000) 1.094 2.040 ( 0.000 -7.236 0.000) 7.236 2.070 ( 0.000 -7.746 0.000) 7.746 2.426 ( 0.000 10.946 0.000) 10.946 2.636 ( 0.000 -0.246 0.000) 0.246 2.643 ( 0.000 8.104 0.000) 8.104 2.870 ( 0.000 -6.452 0.000) 6.452 3.094 ( 0.000 1.965 0.000) 1.965 3.130 ( 0.000 8.056 0.000) 8.056 3.246 ( 0.000 6.654 0.000) 6.654 3.249 ( 0.000 -6.000 0.000) 6.000 3.282 ( 0.000 -1.728 0.000) 1.728 3.554 ( 0.000 -0.698 0.000) 0.698 3.642 ( 0.000 -3.223 0.000) 3.223 3.800 ( 0.000 -4.717 0.000) 4.717 3.812 ( 0.000 -5.389 0.000) 5.389 3.892 ( 0.000 -6.455 0.000) 6.455 3.985 ( 0.000 -1.849 0.000) 1.849 4.090 ( 0.000 1.815 0.000) 1.815 4.558 ( 0.000 -1.069 0.000) 1.069 4.601 ( 0.000 2.867 0.000) 2.867 4.778 ( 0.000 -7.128 0.000) 7.128 4.812 ( 0.000 -1.841 0.000) 1.841 5.346 ( 0.000 3.364 0.000) 3.364 5.533 ( 0.000 -3.758 0.000) 3.758 5.568 ( 0.000 3.075 0.000) 3.075 5.682 ( 0.000 -0.330 0.000) 0.330 5.708 ( 0.000 0.369 0.000) 0.369 5.760 ( 0.000 -3.449 0.000) 3.449 5.829 ( 0.000 -0.788 0.000) 0.788 5.944 ( 0.000 -7.010 0.000) 7.010 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.211 11.238 0.000) 11.240 1.281 ( -6.564 10.493 0.000) 12.377 1.574 ( -8.902 3.096 0.000) 9.425 1.581 ( -0.573 4.390 0.000) 4.428 1.712 ( -1.858 1.561 0.000) 2.426 1.872 ( 1.813 2.347 0.000) 2.965 1.978 ( -8.501 -6.261 0.000) 10.558 2.045 ( -2.263 0.174 0.000) 2.270 2.448 ( 2.014 10.547 0.000) 10.737 2.633 ( 0.737 9.051 0.000) 9.081 2.748 ( 8.912 -2.632 0.000) 9.293 2.900 ( 1.003 -0.394 0.000) 1.078 3.135 ( 3.455 -1.989 0.000) 3.986 3.164 ( 2.987 7.177 0.000) 7.774 3.252 ( 0.528 5.786 0.000) 5.810 3.253 ( 0.351 -0.230 0.000) 0.419 3.316 ( 2.916 -7.252 0.000) 7.816 3.415 ( -9.598 0.501 0.000) 9.611 3.601 ( -3.821 -4.390 0.000) 5.820 3.771 ( -5.055 -10.610 0.000) 11.753 3.786 ( -1.436 -4.360 0.000) 4.591 3.932 ( 2.821 -6.062 0.000) 6.687 3.996 ( 2.781 2.797 0.000) 3.944 4.070 ( -3.530 3.525 0.000) 4.989 4.592 ( 2.759 -2.306 0.000) 3.595 4.594 ( -0.449 2.853 0.000) 2.888 4.784 ( 0.469 -7.631 0.000) 7.645 4.831 ( 1.435 -2.363 0.000) 2.765 5.344 ( -0.089 3.159 0.000) 3.161 5.519 ( -3.859 1.985 0.000) 4.339 5.534 ( 0.149 -3.850 0.000) 3.853 5.635 ( -3.028 -2.521 0.000) 3.940 5.727 ( 1.582 0.469 0.000) 1.650 5.793 ( 1.828 -1.489 0.000) 2.358 5.841 ( 1.135 -1.119 0.000) 1.594 5.962 ( 0.964 -5.455 0.000) 5.540 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -4.632 6.612 0.000) 8.073 1.132 ( -7.198 6.600 0.000) 9.766 1.383 ( -5.312 -0.181 0.000) 5.315 1.551 ( -3.487 1.446 0.000) 3.775 1.681 ( -1.939 -1.000 0.000) 2.182 1.860 ( 1.575 2.964 0.000) 3.356 1.910 ( -2.882 5.193 0.000) 5.939 1.965 ( -2.104 4.011 0.000) 4.530 2.511 ( 3.947 10.171 0.000) 10.910 2.655 ( -0.039 10.012 0.000) 10.012 2.908 ( 0.822 5.765 0.000) 5.824 2.937 ( 6.982 -1.745 0.000) 7.197 3.187 ( 0.139 -8.686 0.000) 8.687 3.197 ( -5.071 3.619 0.000) 6.230 3.261 ( 2.988 2.105 0.000) 3.655 3.284 ( 0.941 -0.258 0.000) 0.976 3.307 ( 4.931 -1.009 0.000) 5.033 3.366 ( 1.436 -3.323 0.000) 3.620 3.499 ( -4.934 -4.384 0.000) 6.600 3.643 ( -5.940 -9.554 0.000) 11.250 3.764 ( -0.436 -2.291 0.000) 2.333 3.935 ( -7.939 5.137 0.000) 9.456 3.999 ( 3.204 -4.643 0.000) 5.641 4.051 ( 1.434 1.567 0.000) 2.125 4.593 ( 0.662 1.124 0.000) 1.305 4.638 ( 0.697 -3.440 0.000) 3.510 4.804 ( 1.562 -7.103 0.000) 7.272 4.854 ( 0.357 -3.555 0.000) 3.573 5.349 ( 0.647 2.583 0.000) 2.663 5.434 ( -3.576 1.215 0.000) 3.777 5.540 ( 0.455 -4.203 0.000) 4.228 5.581 ( -1.836 -4.020 0.000) 4.419 5.767 ( 1.930 0.557 0.000) 2.008 5.816 ( 0.211 -0.258 0.000) 0.334 5.877 ( 2.170 -1.661 0.000) 2.733 5.964 ( -0.901 -3.402 0.000) 3.520 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.620 4.822 0.000) 5.087 1.021 ( 1.620 4.822 0.000) 5.087 1.399 ( -6.053 -4.016 0.000) 7.264 1.399 ( 6.053 -4.016 0.000) 7.264 1.772 ( -7.243 7.997 0.000) 10.789 1.772 ( 7.243 7.997 0.000) 10.789 1.931 ( -2.989 3.320 0.000) 4.467 1.931 ( 2.989 3.320 0.000) 4.467 2.605 ( -4.167 9.657 0.000) 10.517 2.605 ( 4.167 9.657 0.000) 10.517 2.962 ( -3.453 7.895 0.000) 8.617 2.962 ( 3.453 7.895 0.000) 8.617 3.160 ( -1.887 -8.007 0.000) 8.226 3.160 ( 1.887 -8.007 0.000) 8.226 3.326 ( -2.071 -2.095 0.000) 2.946 3.326 ( 2.071 -2.095 0.000) 2.946 3.354 ( -4.491 -2.996 0.000) 5.398 3.354 ( 4.491 -2.996 0.000) 5.398 3.512 ( -6.473 -3.656 0.000) 7.434 3.512 ( 6.473 -3.656 0.000) 7.434 3.793 ( -4.027 2.178 0.000) 4.579 3.793 ( 4.027 2.178 0.000) 4.579 4.051 ( -1.357 -1.349 0.000) 1.913 4.051 ( 1.357 -1.349 0.000) 1.913 4.621 ( -1.622 -2.403 0.000) 2.899 4.621 ( 1.622 -2.403 0.000) 2.899 4.841 ( -1.477 -5.065 0.000) 5.276 4.841 ( 1.477 -5.065 0.000) 5.276 5.375 ( -1.929 1.696 0.000) 2.569 5.375 ( 1.929 1.696 0.000) 2.569 5.554 ( -0.846 -4.460 0.000) 4.540 5.554 ( 0.846 -4.460 0.000) 4.540 5.803 ( -1.312 0.319 0.000) 1.350 5.803 ( 1.312 0.319 0.000) 1.350 5.927 ( -2.281 -2.202 0.000) 3.170 5.927 ( 2.281 -2.202 0.000) 3.170 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.335 ( 0.000 10.412 0.000) 10.412 1.508 ( 0.000 -7.054 0.000) 7.054 1.600 ( 0.000 10.364 0.000) 10.364 1.725 ( 0.000 -0.033 0.000) 0.033 1.888 ( 0.000 5.245 0.000) 5.245 1.909 ( 0.000 -1.454 0.000) 1.454 1.909 ( 0.000 -4.224 0.000) 4.224 1.971 ( 0.000 -3.646 0.000) 3.646 2.552 ( 0.000 3.574 0.000) 3.574 2.605 ( 0.000 -2.317 0.000) 2.317 2.733 ( 0.000 2.486 0.000) 2.486 2.779 ( 0.000 -3.033 0.000) 3.033 3.112 ( 0.000 0.166 0.000) 0.166 3.148 ( 0.000 -3.862 0.000) 3.862 3.312 ( 0.000 8.399 0.000) 8.399 3.357 ( 0.000 8.444 0.000) 8.444 3.362 ( 0.000 3.871 0.000) 3.871 3.529 ( 0.000 -8.089 0.000) 8.089 3.557 ( 0.000 1.161 0.000) 1.161 3.653 ( 0.000 -8.161 0.000) 8.161 3.758 ( 0.000 -0.411 0.000) 0.411 3.790 ( 0.000 -3.682 0.000) 3.682 4.019 ( 0.000 3.488 0.000) 3.488 4.082 ( 0.000 -2.363 0.000) 2.363 4.568 ( 0.000 2.363 0.000) 2.363 4.649 ( 0.000 -5.803 0.000) 5.803 4.675 ( 0.000 4.363 0.000) 4.363 4.756 ( 0.000 -3.780 0.000) 3.780 5.403 ( 0.000 2.853 0.000) 2.853 5.463 ( 0.000 -3.391 0.000) 3.391 5.626 ( 0.000 2.685 0.000) 2.685 5.665 ( 0.000 -1.435 0.000) 1.435 5.739 ( 0.000 1.551 0.000) 1.551 5.741 ( 0.000 2.638 0.000) 2.638 5.795 ( 0.000 -2.553 0.000) 2.553 5.816 ( 0.000 -5.848 0.000) 5.848 ======================= Grid point 36 (22/72) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -1.586 10.429 0.000) 10.549 1.455 ( -9.769 7.508 0.000) 12.321 1.522 ( -0.447 -8.389 0.000) 8.400 1.566 ( -11.725 -3.658 0.000) 12.282 1.796 ( -4.882 5.811 0.000) 7.589 1.891 ( -5.207 -3.931 0.000) 6.524 1.946 ( 4.836 4.795 0.000) 6.810 2.024 ( 2.983 -2.647 0.000) 3.988 2.581 ( 2.774 4.595 0.000) 5.367 2.668 ( 5.613 -4.679 0.000) 7.308 2.781 ( 4.416 6.545 0.000) 7.895 2.879 ( 5.980 -2.965 0.000) 6.674 3.096 ( -0.947 0.426 0.000) 1.039 3.172 ( 1.667 -6.601 0.000) 6.808 3.323 ( 0.817 7.163 0.000) 7.210 3.340 ( -0.814 7.081 0.000) 7.128 3.354 ( -0.941 4.040 0.000) 4.148 3.448 ( -8.159 2.524 0.000) 8.540 3.483 ( -3.593 -7.157 0.000) 8.008 3.574 ( -5.964 -9.471 0.000) 11.193 3.758 ( 0.387 1.174 0.000) 1.236 3.820 ( 2.341 -4.919 0.000) 5.447 4.056 ( 2.156 3.060 0.000) 3.743 4.097 ( -0.459 -0.700 0.000) 0.837 4.578 ( 1.142 1.390 0.000) 1.799 4.650 ( 0.316 -5.771 0.000) 5.780 4.675 ( -0.078 4.902 0.000) 4.903 4.766 ( 0.664 -4.226 0.000) 4.278 5.401 ( -0.161 2.941 0.000) 2.946 5.463 ( -0.035 -3.479 0.000) 3.479 5.554 ( -4.851 1.665 0.000) 5.129 5.588 ( -4.524 -2.003 0.000) 4.947 5.756 ( 1.307 2.294 0.000) 2.640 5.798 ( 2.942 1.873 0.000) 3.487 5.805 ( 0.945 -2.459 0.000) 2.634 5.862 ( 2.628 -4.530 0.000) 5.237 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -6.996 9.167 0.000) 11.531 1.251 ( -8.572 5.506 0.000) 10.188 1.341 ( -7.629 -3.725 0.000) 8.490 1.414 ( -8.282 -9.969 0.000) 12.960 1.794 ( 4.307 6.715 0.000) 7.978 1.877 ( 3.670 -1.554 0.000) 3.985 2.004 ( -0.605 3.492 0.000) 3.544 2.023 ( -2.011 1.450 0.000) 2.479 2.668 ( 5.082 7.012 0.000) 8.660 2.816 ( 7.332 -8.224 0.000) 11.018 2.839 ( -0.322 8.627 0.000) 8.633 2.975 ( 2.429 -3.417 0.000) 4.192 3.083 ( 0.236 2.619 0.000) 2.630 3.212 ( 2.139 -7.532 0.000) 7.830 3.270 ( -7.414 4.328 0.000) 8.585 3.315 ( -2.709 0.808 0.000) 2.827 3.341 ( 0.506 5.056 0.000) 5.081 3.346 ( 0.811 1.613 0.000) 1.805 3.413 ( -2.030 -4.433 0.000) 4.876 3.465 ( -3.493 -8.313 0.000) 9.018 3.786 ( 2.609 3.939 0.000) 4.724 3.888 ( 4.066 -6.063 0.000) 7.301 4.021 ( -5.988 3.487 0.000) 6.930 4.064 ( -1.954 -0.716 0.000) 2.081 4.610 ( 1.519 1.180 0.000) 1.924 4.666 ( -0.830 5.295 0.000) 5.360 4.680 ( 2.561 -5.453 0.000) 6.024 4.770 ( -0.571 -5.058 0.000) 5.090 5.400 ( 0.178 2.876 0.000) 2.881 5.462 ( -3.387 1.810 0.000) 3.840 5.463 ( 0.139 -3.679 0.000) 3.682 5.509 ( -2.656 -3.132 0.000) 4.106 5.792 ( 1.845 1.913 0.000) 2.657 5.835 ( 1.858 -2.440 0.000) 3.067 5.836 ( 0.582 2.174 0.000) 2.251 5.894 ( 0.231 -3.555 0.000) 3.562 ======================= Grid point 38 (24/72) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.600 7.134 0.000) 7.159 1.140 ( 0.600 7.134 0.000) 7.159 1.282 ( -2.303 -7.225 0.000) 7.583 1.282 ( 2.303 -7.225 0.000) 7.583 1.915 ( -5.844 5.711 0.000) 8.171 1.915 ( 5.844 5.711 0.000) 8.171 1.970 ( -3.867 0.046 0.000) 3.868 1.970 ( 3.867 0.046 0.000) 3.868 2.778 ( -4.636 8.430 0.000) 9.621 2.778 ( 4.636 8.430 0.000) 9.621 2.948 ( -4.421 -8.872 0.000) 9.913 2.948 ( 4.421 -8.872 0.000) 9.913 3.140 ( -4.662 6.417 0.000) 7.932 3.140 ( 4.662 6.417 0.000) 7.932 3.260 ( -2.310 -4.788 0.000) 5.316 3.260 ( 2.310 -4.788 0.000) 5.316 3.346 ( -0.233 1.809 0.000) 1.824 3.346 ( 0.233 1.809 0.000) 1.824 3.416 ( -1.503 -4.942 0.000) 5.166 3.416 ( 1.503 -4.942 0.000) 5.166 3.881 ( -6.162 5.597 0.000) 8.324 3.881 ( 6.162 5.597 0.000) 8.324 3.987 ( -4.720 -4.950 0.000) 6.840 3.987 ( 4.720 -4.950 0.000) 6.840 4.641 ( -1.390 3.848 0.000) 4.092 4.641 ( 1.390 3.848 0.000) 4.092 4.738 ( -2.368 -5.503 0.000) 5.991 4.738 ( 2.368 -5.503 0.000) 5.991 5.414 ( -1.276 2.423 0.000) 2.739 5.414 ( 1.276 2.423 0.000) 2.739 5.473 ( -0.904 -3.708 0.000) 3.816 5.473 ( 0.904 -3.708 0.000) 3.816 5.827 ( -1.270 2.034 0.000) 2.398 5.827 ( 1.270 2.034 0.000) 2.398 5.876 ( -1.656 -2.839 0.000) 3.287 5.876 ( 1.656 -2.839 0.000) 3.287 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.273 ( 0.000 0.000 12.638) 12.638 0.391 ( 0.000 0.000 18.444) 18.444 0.809 ( 0.000 0.000 36.717) 36.717 0.921 ( 0.000 0.000 -5.472) 5.472 1.570 ( 0.000 0.000 -16.529) 16.529 1.603 ( 0.000 0.000 1.456) 1.456 1.717 ( 0.000 0.000 11.283) 11.283 1.728 ( 0.000 0.000 -1.133) 1.133 2.045 ( 0.000 0.000 -2.050) 2.050 2.491 ( 0.000 0.000 15.075) 15.075 2.740 ( 0.000 0.000 -9.644) 9.644 3.154 ( 0.000 0.000 0.476) 0.476 3.275 ( 0.000 0.000 -10.322) 10.322 3.290 ( 0.000 0.000 0.044) 0.044 3.293 ( 0.000 0.000 -0.142) 0.142 3.372 ( 0.000 0.000 2.456) 2.456 3.570 ( 0.000 0.000 -1.927) 1.927 3.570 ( 0.000 0.000 1.474) 1.474 3.612 ( 0.000 0.000 -0.011) 0.011 3.682 ( 0.000 0.000 -7.728) 7.728 3.761 ( 0.000 0.000 0.430) 0.430 3.791 ( 0.000 0.000 -1.044) 1.044 4.438 ( 0.000 0.000 1.737) 1.737 4.537 ( 0.000 0.000 -0.748) 0.748 4.629 ( 0.000 0.000 2.547) 2.547 4.793 ( 0.000 0.000 1.832) 1.832 4.916 ( 0.000 0.000 1.115) 1.115 4.960 ( 0.000 0.000 -1.775) 1.775 5.035 ( 0.000 0.000 -7.145) 7.145 5.135 ( 0.000 0.000 -4.032) 4.032 5.453 ( 0.000 0.000 0.081) 0.081 5.458 ( 0.000 0.000 -0.027) 0.027 5.700 ( 0.000 0.000 4.768) 4.768 5.839 ( 0.000 0.000 -2.366) 2.366 6.281 ( 0.000 0.000 12.181) 12.181 6.937 ( 0.000 0.000 -4.914) 4.914 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 16.663 0.000 6.313) 17.819 0.579 ( 13.869 0.000 12.407) 18.609 0.991 ( 6.180 0.000 -4.699) 7.763 1.056 ( 20.141 0.000 26.587) 33.355 1.503 ( -2.813 0.000 -9.005) 9.434 1.566 ( -3.509 0.000 1.404) 3.780 1.613 ( -7.272 0.000 7.832) 10.688 1.690 ( -3.510 0.000 -1.175) 3.701 2.090 ( -1.733 0.000 -0.660) 1.854 2.461 ( -0.271 0.000 4.744) 4.752 2.702 ( -7.124 0.000 -2.899) 7.691 3.073 ( -8.019 0.000 -2.632) 8.440 3.221 ( -3.488 0.000 -3.314) 4.811 3.266 ( -1.093 0.000 0.598) 1.246 3.319 ( 1.276 0.000 -0.535) 1.384 3.353 ( -1.638 0.000 2.180) 2.727 3.426 ( -1.114 0.000 -1.457) 1.834 3.536 ( -2.831 0.000 -1.796) 3.353 3.556 ( -4.945 0.000 -0.480) 4.968 3.601 ( -2.168 0.000 -0.829) 2.321 3.857 ( 4.388 0.000 -4.380) 6.200 3.897 ( 1.781 0.000 -3.196) 3.658 4.462 ( 2.191 0.000 1.888) 2.892 4.517 ( 0.840 0.000 -0.371) 0.918 4.822 ( 2.512 0.000 1.571) 2.962 4.879 ( 5.683 0.000 -5.976) 8.247 4.964 ( 0.290 0.000 -1.487) 1.515 4.983 ( 6.152 0.000 -6.978) 9.302 5.113 ( 7.669 0.000 -7.569) 10.776 5.225 ( 7.800 0.000 -8.595) 11.606 5.450 ( -0.321 0.000 0.024) 0.322 5.453 ( -0.388 0.000 -0.026) 0.389 5.733 ( 3.354 0.000 6.142) 6.998 5.848 ( 0.909 0.000 -0.540) 1.057 6.225 ( -4.792 0.000 12.726) 13.598 6.636 ( -17.439 0.000 10.631) 20.424 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 16.078 0.000 3.064) 16.368 0.892 ( 14.492 0.000 10.517) 17.906 1.154 ( 7.842 0.000 -2.957) 8.381 1.387 ( -6.320 0.000 9.485) 11.397 1.455 ( -6.459 0.000 1.156) 6.562 1.500 ( 4.903 0.000 -5.863) 7.643 1.580 ( -6.635 0.000 -1.375) 6.776 1.586 ( 17.223 0.000 12.433) 21.242 1.942 ( -9.350 0.000 3.286) 9.911 2.458 ( -9.911 0.000 0.497) 9.923 2.519 ( 0.144 0.000 0.785) 0.798 2.826 ( -12.607 0.000 -2.105) 12.781 3.211 ( 1.862 0.000 -0.544) 1.940 3.251 ( -0.180 0.000 1.181) 1.195 3.305 ( -2.309 0.000 1.877) 2.976 3.353 ( 1.765 0.000 -1.035) 2.046 3.392 ( -4.175 0.000 -0.637) 4.223 3.466 ( -3.415 0.000 -1.573) 3.760 3.499 ( 0.015 0.000 -2.255) 2.255 3.576 ( -1.043 0.000 -3.531) 3.682 3.877 ( 1.049 0.000 -2.767) 2.959 3.949 ( 1.233 0.000 -8.072) 8.166 4.514 ( 2.208 0.000 0.708) 2.319 4.542 ( 0.977 0.000 -0.784) 1.252 4.886 ( 3.089 0.000 0.942) 3.230 4.965 ( -0.388 0.000 -0.759) 0.852 4.966 ( 3.759 0.000 -2.327) 4.421 5.043 ( 0.730 0.000 -3.867) 3.936 5.268 ( 5.784 0.000 -10.551) 12.032 5.361 ( 2.995 0.000 -13.332) 13.664 5.442 ( -0.342 0.000 -0.079) 0.350 5.444 ( -0.418 0.000 -0.052) 0.421 5.849 ( 6.780 0.000 8.923) 11.207 5.883 ( 2.541 0.000 3.757) 4.536 6.112 ( -4.657 0.000 10.899) 11.852 6.335 ( -11.540 0.000 9.317) 14.832 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -9.865 0.000 1.303) 9.950 1.165 ( 9.865 0.000 1.303) 9.950 1.174 ( -11.688 0.000 10.470) 15.692 1.174 ( 11.688 0.000 10.470) 15.692 1.426 ( -6.373 0.000 -1.501) 6.547 1.426 ( 6.373 0.000 -1.501) 6.547 1.645 ( -9.308 0.000 -2.224) 9.569 1.645 ( 9.308 0.000 -2.224) 9.569 2.110 ( -19.816 0.000 7.027) 21.025 2.110 ( 19.816 0.000 7.027) 21.025 2.615 ( -6.847 0.000 -0.713) 6.884 2.615 ( 6.847 0.000 -0.713) 6.884 3.263 ( -1.392 0.000 1.580) 2.106 3.263 ( 1.392 0.000 1.580) 2.106 3.285 ( -4.779 0.000 -0.779) 4.842 3.285 ( 4.779 0.000 -0.779) 4.842 3.400 ( -2.642 0.000 -1.358) 2.970 3.400 ( 2.642 0.000 -1.358) 2.970 3.533 ( -2.473 0.000 -1.533) 2.910 3.533 ( 2.473 0.000 -1.533) 2.910 3.929 ( -2.631 0.000 -7.809) 8.240 3.929 ( 2.631 0.000 -7.809) 8.240 4.546 ( -0.683 0.000 -0.276) 0.737 4.546 ( 0.683 0.000 -0.276) 0.737 4.941 ( -1.934 0.000 0.127) 1.938 4.941 ( 1.934 0.000 0.127) 1.938 5.030 ( -1.930 0.000 -2.280) 2.987 5.030 ( 1.930 0.000 -2.280) 2.987 5.358 ( -2.589 0.000 -11.932) 12.209 5.358 ( 2.589 0.000 -11.932) 12.209 5.438 ( -0.060 0.000 -0.102) 0.119 5.438 ( 0.060 0.000 -0.102) 0.119 5.932 ( -1.579 0.000 10.004) 10.128 5.932 ( 1.579 0.000 10.004) 10.128 6.124 ( -7.425 0.000 6.216) 9.683 6.124 ( 7.425 0.000 6.216) 9.683 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.501 ( 0.000 13.275 11.146) 17.334 0.545 ( 0.000 13.502 12.136) 18.155 0.956 ( 0.000 16.420 26.746) 31.384 1.010 ( 0.000 8.600 -4.497) 9.705 1.509 ( 0.000 -3.673 -9.537) 10.220 1.641 ( 0.000 2.483 1.469) 2.885 1.765 ( 0.000 3.215 0.032) 3.215 1.847 ( 0.000 13.425 9.154) 16.249 2.124 ( 0.000 7.950 -3.506) 8.689 2.421 ( 0.000 -3.350 13.165) 13.585 2.667 ( 0.000 -7.135 -7.510) 10.359 3.117 ( 0.000 -2.270 -0.106) 2.272 3.180 ( 0.000 -7.474 -6.689) 10.031 3.268 ( 0.000 -3.028 2.671) 4.038 3.298 ( 0.000 -1.012 -1.447) 1.766 3.380 ( 0.000 0.774 -1.463) 1.655 3.520 ( 0.000 -3.259 -2.085) 3.869 3.612 ( 0.000 0.171 0.725) 0.745 3.697 ( 0.000 -0.266 -7.857) 7.861 3.733 ( 0.000 4.028 -3.363) 5.247 3.801 ( 0.000 2.147 -0.163) 2.153 3.810 ( 0.000 7.929 -4.297) 9.019 4.324 ( 0.000 -9.698 0.544) 9.713 4.407 ( 0.000 -8.696 0.752) 8.729 4.634 ( 0.000 0.545 2.292) 2.356 4.814 ( 0.000 0.962 1.961) 2.184 4.937 ( 0.000 -8.841 -4.764) 10.043 4.997 ( 0.000 7.243 1.328) 7.364 5.082 ( 0.000 -2.833 -2.488) 3.771 5.242 ( 0.000 15.810 -13.638) 20.879 5.465 ( 0.000 0.826 0.350) 0.897 5.534 ( 0.000 6.050 -2.536) 6.560 5.717 ( 0.000 1.718 4.187) 4.526 5.820 ( 0.000 -1.854 -1.961) 2.698 6.233 ( 0.000 -4.789 11.386) 12.353 6.671 ( 0.000 -18.640 8.905) 20.658 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 9.929 9.145 8.163) 15.775 0.677 ( 10.773 6.786 13.260) 18.383 1.075 ( 5.718 7.986 -3.626) 10.470 1.195 ( 17.926 13.449 18.273) 28.916 1.478 ( -1.731 -2.073 -7.765) 8.221 1.565 ( -5.981 0.360 5.651) 8.236 1.716 ( -4.691 9.566 1.274) 10.730 1.791 ( -3.713 9.454 1.684) 10.296 2.114 ( -3.975 2.837 2.157) 5.339 2.442 ( 2.362 -0.077 3.740) 4.424 2.606 ( -5.822 -7.698 -2.755) 10.037 3.049 ( -8.263 -2.486 -3.750) 9.408 3.137 ( -1.258 -4.695 -1.304) 5.032 3.257 ( -0.901 -2.833 0.123) 2.975 3.313 ( -0.162 -3.082 2.728) 4.119 3.414 ( 4.113 2.161 -7.133) 8.513 3.457 ( -6.613 3.370 -0.090) 7.423 3.519 ( -2.939 -0.796 -1.837) 3.556 3.579 ( -3.250 1.123 0.341) 3.456 3.657 ( -5.058 6.139 -1.487) 8.092 3.878 ( 3.461 1.842 -4.858) 6.243 3.902 ( 1.386 0.594 -3.170) 3.511 4.343 ( 1.888 -10.350 0.870) 10.557 4.422 ( 1.003 -9.182 -0.440) 9.247 4.726 ( 5.520 -4.558 -1.050) 7.236 4.844 ( 2.312 -0.674 1.704) 2.950 4.959 ( 2.337 -1.569 -4.195) 5.052 5.052 ( 4.037 -0.007 -0.709) 4.098 5.150 ( 3.818 -2.896 -1.041) 4.904 5.267 ( 1.867 9.800 -14.115) 17.285 5.485 ( 1.972 3.258 -1.548) 4.110 5.536 ( 0.196 6.101 -2.733) 6.688 5.745 ( 2.960 1.164 5.033) 5.954 5.834 ( 1.312 -1.302 -0.462) 1.905 6.188 ( -3.946 -3.793 11.418) 12.661 6.509 ( -11.370 -10.741 11.080) 19.168 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 15.163 2.730 5.397) 16.325 0.941 ( 12.857 2.914 10.817) 17.052 1.211 ( 5.690 4.444 -1.968) 7.483 1.367 ( -7.172 -2.280 9.335) 11.991 1.478 ( 0.414 2.882 -2.327) 3.728 1.554 ( -1.523 6.989 -1.139) 7.243 1.672 ( 4.876 8.076 2.677) 9.806 1.695 ( 2.053 9.243 3.854) 10.223 1.956 ( -7.560 1.631 3.705) 8.576 2.430 ( -9.421 -2.039 1.914) 9.827 2.517 ( 3.118 0.566 -0.771) 3.262 2.810 ( -11.830 -1.491 -1.465) 12.013 3.154 ( 2.408 -2.775 -1.551) 3.988 3.243 ( -0.243 -2.912 -0.370) 2.946 3.302 ( -0.832 0.991 1.189) 1.757 3.385 ( -0.635 1.913 0.030) 2.016 3.431 ( -4.329 0.815 -3.258) 5.479 3.477 ( -2.210 2.398 -0.016) 3.261 3.523 ( -0.020 2.007 -4.135) 4.596 3.578 ( -1.804 0.663 -1.197) 2.264 3.887 ( 0.135 1.027 -1.985) 2.239 3.938 ( 0.630 -1.040 -7.174) 7.276 4.394 ( 2.414 -10.827 0.729) 11.116 4.439 ( 0.420 -9.694 -0.572) 9.720 4.825 ( 3.738 -4.817 -1.090) 6.194 4.885 ( 1.087 -2.254 0.718) 2.604 5.031 ( 3.986 2.327 -4.631) 6.539 5.125 ( 1.807 -1.269 -2.942) 3.678 5.203 ( 1.879 -0.443 -0.970) 2.160 5.281 ( -0.814 -2.466 -8.356) 8.750 5.531 ( 1.603 5.697 -4.141) 7.223 5.543 ( 0.423 5.975 -3.354) 6.865 5.852 ( 6.694 0.051 6.562) 9.374 5.877 ( 2.720 -0.392 3.175) 4.199 6.089 ( -4.541 -2.353 9.676) 10.944 6.276 ( -10.132 -5.607 8.684) 14.474 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.166 ( -10.087 -0.148 9.266) 13.698 1.166 ( 10.087 -0.148 9.266) 13.698 1.197 ( -8.514 2.139 4.549) 9.887 1.197 ( 8.514 2.139 4.549) 9.887 1.489 ( -4.525 5.584 -1.426) 7.327 1.489 ( 4.525 5.584 -1.426) 7.327 1.679 ( -7.276 3.464 -3.224) 8.679 1.679 ( 7.276 3.464 -3.224) 8.679 2.145 ( -16.751 3.925 5.931) 18.198 2.145 ( 16.751 3.925 5.931) 18.198 2.613 ( -6.253 0.176 -0.230) 6.260 2.613 ( 6.253 0.176 -0.230) 6.260 3.218 ( -2.741 -1.771 -1.544) 3.611 3.218 ( 2.741 -1.771 -1.544) 3.611 3.317 ( -3.401 0.977 -0.345) 3.555 3.317 ( 3.401 0.977 -0.345) 3.555 3.422 ( -2.357 1.805 -0.341) 2.988 3.422 ( 2.357 1.805 -0.341) 2.988 3.544 ( -1.754 0.904 -1.744) 2.634 3.544 ( 1.754 0.904 -1.744) 2.634 3.918 ( -2.015 -0.915 -6.065) 6.457 3.918 ( 2.015 -0.915 -6.065) 6.457 4.433 ( -1.092 -10.434 0.113) 10.491 4.433 ( 1.092 -10.434 0.113) 10.491 4.881 ( -1.427 -3.448 -0.310) 3.744 4.881 ( 1.427 -3.448 -0.310) 3.744 5.110 ( -2.809 3.010 -4.380) 6.012 5.110 ( 2.809 3.010 -4.380) 6.012 5.247 ( -2.042 -4.778 -3.544) 6.289 5.247 ( 2.042 -4.778 -3.544) 6.289 5.548 ( -0.178 5.934 -3.815) 7.057 5.548 ( 0.178 5.934 -3.815) 7.057 5.938 ( -1.732 0.453 7.927) 8.126 5.938 ( 1.732 0.453 7.927) 8.126 6.083 ( -6.796 -3.943 5.861) 9.802 6.083 ( 6.796 -3.943 5.861) 9.802 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.715 ( 0.000 10.413 12.917) 16.591 0.838 ( 0.000 15.717 6.252) 16.915 1.218 ( 0.000 11.945 -2.688) 12.244 1.350 ( 0.000 19.138 14.223) 23.845 1.490 ( 0.000 2.729 -6.810) 7.337 1.734 ( 0.000 8.511 -3.122) 9.066 1.831 ( 0.000 3.421 1.062) 3.582 2.125 ( 0.000 12.045 7.108) 13.986 2.313 ( 0.000 8.914 -6.885) 11.263 2.400 ( 0.000 2.257 10.694) 10.929 2.497 ( 0.000 -8.449 -2.504) 8.812 3.023 ( 0.000 -8.090 -7.830) 11.259 3.076 ( 0.000 -1.595 0.318) 1.626 3.185 ( 0.000 -5.146 2.039) 5.535 3.249 ( 0.000 -4.045 2.083) 4.550 3.395 ( 0.000 0.949 -3.508) 3.634 3.443 ( 0.000 -4.498 -1.212) 4.658 3.607 ( 0.000 -2.670 -3.156) 4.134 3.673 ( 0.000 0.479 -0.475) 0.674 3.768 ( 0.000 1.504 -0.899) 1.753 3.876 ( 0.000 4.601 -2.363) 5.172 3.959 ( 0.000 5.974 -5.482) 8.108 4.120 ( 0.000 -10.599 -0.973) 10.644 4.223 ( 0.000 -10.454 -2.344) 10.714 4.639 ( 0.000 -0.342 2.191) 2.218 4.753 ( 0.000 -8.957 0.305) 8.962 4.824 ( 0.000 0.207 0.914) 0.938 5.013 ( 0.000 -4.484 -1.254) 4.656 5.144 ( 0.000 7.155 1.165) 7.249 5.446 ( 0.000 5.681 -12.296) 13.546 5.494 ( 0.000 2.150 1.483) 2.612 5.633 ( 0.000 3.724 -2.193) 4.322 5.762 ( 0.000 2.655 1.408) 3.006 5.772 ( 0.000 -2.940 -1.041) 3.119 6.107 ( 0.000 -7.868 9.333) 12.206 6.363 ( 0.000 -13.204 8.560) 15.736 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 6.488 9.114 10.212) 15.147 0.844 ( 3.252 12.484 8.282) 15.330 1.246 ( 1.528 8.345 -2.997) 8.997 1.419 ( 0.332 4.224 3.857) 5.729 1.539 ( 6.760 10.385 2.910) 12.729 1.655 ( -1.758 10.841 1.099) 11.038 1.862 ( -0.468 5.714 -2.371) 6.204 1.997 ( -8.022 8.917 4.268) 12.731 2.207 ( -10.254 5.633 6.196) 13.238 2.433 ( 1.507 -5.065 -3.923) 6.581 2.527 ( 2.642 5.650 0.573) 6.264 2.962 ( -6.492 -5.858 -5.581) 10.373 3.083 ( 0.972 -0.833 -0.178) 1.292 3.184 ( -1.209 -4.265 0.595) 4.473 3.239 ( 2.571 -4.108 2.650) 5.523 3.417 ( 1.774 -0.633 -4.391) 4.778 3.474 ( -2.774 -1.855 -1.337) 3.595 3.498 ( -2.474 -1.704 -1.677) 3.440 3.609 ( -2.521 2.119 1.240) 3.519 3.791 ( -6.050 6.370 -3.781) 9.564 3.892 ( 3.029 0.283 -3.543) 4.670 3.944 ( -0.904 2.984 -4.026) 5.092 4.121 ( 0.544 -11.631 -0.524) 11.655 4.222 ( 0.233 -10.686 0.293) 10.693 4.673 ( 2.866 -2.534 0.053) 3.826 4.770 ( 1.729 -7.120 -0.160) 7.328 4.876 ( 4.074 -1.877 0.351) 4.499 5.050 ( 2.441 -4.899 -1.345) 5.636 5.169 ( 2.180 5.888 1.282) 6.408 5.390 ( -3.291 3.735 -6.950) 8.549 5.555 ( 3.463 2.991 -3.106) 5.531 5.633 ( 0.008 3.434 -2.007) 3.977 5.763 ( 1.350 -0.169 1.651) 2.139 5.810 ( 2.560 -0.352 -0.160) 2.589 6.084 ( -2.102 -6.724 8.620) 11.133 6.295 ( -5.726 -10.521 7.982) 14.394 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 10.466 5.003 6.347) 13.223 0.997 ( 8.249 3.732 10.758) 14.061 1.248 ( -0.502 -0.470 -0.548) 0.879 1.375 ( -3.886 4.378 6.370) 8.651 1.589 ( 3.385 7.602 -2.765) 8.769 1.707 ( -8.219 7.156 0.911) 10.936 1.820 ( 2.396 4.873 -0.344) 5.441 1.855 ( -9.953 5.223 0.645) 11.259 2.042 ( 3.842 9.012 4.854) 10.934 2.421 ( -3.030 2.101 3.458) 5.055 2.582 ( 2.205 6.693 -3.624) 7.924 2.784 ( -8.574 -0.650 -0.921) 8.648 3.127 ( 3.287 -0.062 -2.280) 4.001 3.196 ( 1.949 -1.781 -1.929) 3.270 3.296 ( 2.033 -1.532 0.340) 2.568 3.394 ( 0.223 -1.771 -1.605) 2.401 3.420 ( -5.007 -0.497 -3.769) 6.287 3.516 ( 0.903 -0.685 -2.662) 2.893 3.539 ( -2.518 1.113 1.664) 3.217 3.639 ( -6.367 4.839 -1.417) 8.122 3.912 ( -0.710 0.032 -2.629) 2.723 3.921 ( -0.841 0.788 -3.018) 3.231 4.155 ( 2.326 -12.550 -0.137) 12.765 4.224 ( -0.360 -11.129 1.188) 11.199 4.747 ( 3.585 -4.372 -1.715) 5.908 4.810 ( 1.293 -5.608 -1.191) 5.877 4.971 ( 4.435 -4.112 -1.132) 6.153 5.083 ( 0.322 -5.022 -1.897) 5.378 5.220 ( 2.232 3.630 1.109) 4.403 5.320 ( -3.136 3.212 -4.517) 6.369 5.611 ( 1.687 2.540 -2.369) 3.861 5.634 ( 0.068 3.035 -1.496) 3.385 5.832 ( 4.840 -2.129 2.380) 5.799 5.877 ( 3.758 0.052 1.700) 4.125 6.022 ( -3.520 -4.596 6.592) 8.773 6.148 ( -7.495 -6.688 6.277) 11.845 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.120 ( -1.436 -3.694 10.259) 10.998 1.120 ( 1.436 -3.694 10.259) 10.998 1.285 ( -5.519 6.283 3.715) 9.150 1.285 ( 5.519 6.283 3.715) 9.150 1.593 ( -1.897 4.157 -1.323) 4.757 1.593 ( 1.897 4.157 -1.323) 4.757 1.765 ( -4.172 4.728 -2.893) 6.937 1.765 ( 4.172 4.728 -2.893) 6.937 2.268 ( -11.093 8.540 4.218) 14.621 2.268 ( 11.093 8.540 4.218) 14.621 2.644 ( -4.301 3.613 -0.637) 5.653 2.644 ( 4.301 3.613 -0.637) 5.653 3.209 ( -2.739 0.385 -3.774) 4.679 3.209 ( 2.739 0.385 -3.774) 4.679 3.324 ( -1.881 -0.026 -2.327) 2.992 3.324 ( 1.881 -0.026 -2.327) 2.992 3.441 ( -3.652 -0.359 -0.866) 3.770 3.441 ( 3.652 -0.359 -0.866) 3.770 3.560 ( -1.469 0.767 0.145) 1.663 3.560 ( 1.469 0.767 0.145) 1.663 3.906 ( -0.468 -0.242 -2.150) 2.214 3.906 ( 0.468 -0.242 -2.150) 2.214 4.202 ( -1.737 -12.085 0.369) 12.215 4.202 ( 1.737 -12.085 0.369) 12.215 4.806 ( -1.670 -4.743 -1.702) 5.309 4.806 ( 1.670 -4.743 -1.702) 5.309 5.055 ( -3.001 -5.507 -2.521) 6.759 5.055 ( 3.001 -5.507 -2.521) 6.759 5.263 ( -2.095 3.324 -1.012) 4.057 5.263 ( 2.095 3.324 -1.012) 4.057 5.632 ( -0.409 2.715 -1.399) 3.081 5.632 ( 0.409 2.715 -1.399) 3.081 5.934 ( -3.864 -2.031 3.806) 5.791 5.934 ( 3.864 -2.031 3.806) 5.791 5.993 ( -6.366 -4.000 4.343) 8.683 5.993 ( 6.366 -4.000 4.343) 8.683 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.923 ( 0.000 10.919 7.799) 13.418 1.131 ( 0.000 14.272 3.062) 14.597 1.438 ( 0.000 9.905 -1.228) 9.981 1.519 ( 0.000 4.611 -2.182) 5.102 1.665 ( 0.000 9.376 6.255) 11.271 1.892 ( 0.000 2.755 0.845) 2.881 2.012 ( 0.000 17.919 -6.401) 19.028 2.210 ( 0.000 -1.233 5.448) 5.586 2.242 ( 0.000 -10.050 -2.729) 10.414 2.543 ( 0.000 6.791 -3.756) 7.761 2.544 ( 0.000 9.047 7.571) 11.797 2.878 ( 0.000 -6.868 -9.100) 11.401 3.075 ( 0.000 -0.195 1.640) 1.652 3.098 ( 0.000 -0.614 1.597) 1.711 3.155 ( 0.000 -5.066 0.151) 5.068 3.354 ( 0.000 -4.268 -0.187) 4.272 3.429 ( 0.000 2.579 3.228) 4.131 3.519 ( 0.000 -5.000 -5.186) 7.204 3.715 ( 0.000 2.387 3.265) 4.044 3.803 ( 0.000 2.097 -0.581) 2.176 3.894 ( 0.000 -6.734 -4.717) 8.222 3.999 ( 0.000 2.394 -1.241) 2.697 4.006 ( 0.000 -9.749 -1.617) 9.882 4.036 ( 0.000 0.049 -4.145) 4.146 4.617 ( 0.000 -1.864 2.029) 2.755 4.621 ( 0.000 -4.131 1.984) 4.583 4.822 ( 0.000 -0.555 -0.385) 0.675 4.909 ( 0.000 -6.121 -0.625) 6.153 5.262 ( 0.000 5.050 0.309) 5.059 5.498 ( 0.000 0.498 -7.510) 7.527 5.545 ( 0.000 2.879 2.693) 3.942 5.679 ( 0.000 1.232 -0.179) 1.245 5.718 ( 0.000 -2.311 -0.372) 2.341 5.802 ( 0.000 1.158 -1.411) 1.825 5.947 ( 0.000 -8.204 6.640) 10.554 6.141 ( 0.000 -10.198 3.860) 10.904 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 3.478 8.954 7.286) 12.056 1.099 ( -1.508 12.661 3.805) 13.306 1.376 ( -6.422 5.643 -3.568) 9.263 1.510 ( 0.487 5.334 0.242) 5.361 1.700 ( 0.504 7.284 3.529) 8.110 1.848 ( -0.184 3.798 1.230) 3.996 2.001 ( -5.870 6.678 -0.604) 8.912 2.122 ( -5.463 3.192 1.702) 6.552 2.187 ( -3.076 0.007 0.701) 3.155 2.494 ( 0.418 8.565 2.040) 8.814 2.670 ( 5.854 6.565 -3.937) 9.637 2.855 ( -2.174 -4.739 -6.385) 8.243 3.081 ( 0.297 -2.432 -1.432) 2.838 3.109 ( 2.443 -0.800 1.379) 2.917 3.194 ( 3.699 1.113 2.611) 4.662 3.392 ( 1.741 -4.434 -0.308) 4.773 3.408 ( -5.711 -2.553 -2.733) 6.827 3.463 ( 0.668 -0.785 2.595) 2.793 3.647 ( -3.874 1.338 1.445) 4.346 3.853 ( -2.197 -1.852 -4.020) 4.941 3.899 ( 3.344 -3.671 -3.816) 6.262 3.945 ( -6.566 -2.332 -4.052) 8.060 3.983 ( -1.625 -0.546 0.559) 1.803 4.045 ( 2.466 -4.114 0.875) 4.876 4.601 ( 0.201 -3.620 0.758) 3.704 4.668 ( 2.671 -3.524 1.169) 4.573 4.849 ( 2.294 -1.743 -0.423) 2.912 4.938 ( 2.064 -6.234 0.018) 6.567 5.271 ( 0.727 4.407 0.348) 4.480 5.444 ( -3.414 2.048 -4.193) 5.782 5.587 ( 2.306 0.425 0.216) 2.354 5.667 ( -0.702 0.256 0.124) 0.757 5.737 ( 1.592 -1.628 0.206) 2.286 5.818 ( 1.487 0.241 -1.464) 2.101 5.944 ( -0.423 -7.129 5.837) 9.223 6.113 ( -2.524 -8.388 3.203) 9.327 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 2.363 3.012 7.572) 8.485 1.091 ( -0.860 4.463 5.871) 7.425 1.273 ( 0.238 3.536 -2.755) 4.489 1.489 ( -2.050 6.399 4.060) 7.851 1.716 ( 1.063 3.262 -2.667) 4.345 1.810 ( -9.942 2.178 1.373) 10.270 1.813 ( -6.665 -0.094 -1.846) 6.916 1.933 ( -4.834 3.181 2.419) 6.272 2.277 ( 7.887 13.337 1.799) 15.599 2.522 ( 0.578 7.667 3.609) 8.494 2.743 ( 0.431 7.791 -7.336) 10.710 2.798 ( -2.327 2.445 -2.249) 4.056 3.127 ( 3.710 -2.890 -3.970) 6.154 3.166 ( 2.343 1.037 -0.271) 2.577 3.281 ( 3.027 -0.101 -0.961) 3.178 3.329 ( 0.473 -3.544 -0.939) 3.696 3.399 ( -1.538 -2.357 -1.655) 3.265 3.482 ( 0.553 -1.547 2.614) 3.087 3.554 ( -4.226 -0.214 1.255) 4.413 3.717 ( -8.230 1.750 -2.586) 8.803 3.870 ( -0.818 -5.313 -0.811) 5.436 3.930 ( -2.905 -1.565 2.487) 4.132 3.971 ( 3.145 -4.102 -3.593) 6.295 4.071 ( -0.488 -2.859 0.539) 2.950 4.638 ( 3.051 -5.532 -0.960) 6.390 4.713 ( 1.090 -4.264 -0.625) 4.446 4.903 ( 2.541 -3.599 0.114) 4.407 4.969 ( 0.443 -6.066 0.780) 6.132 5.290 ( 1.062 3.189 -0.064) 3.362 5.373 ( -3.043 2.328 -2.844) 4.772 5.628 ( 1.503 -0.926 0.826) 1.949 5.657 ( -0.261 -0.759 1.021) 1.299 5.785 ( 2.831 -2.215 1.011) 3.734 5.860 ( 2.011 -2.183 -0.496) 3.009 5.926 ( -0.996 -4.213 3.591) 5.625 6.040 ( -4.036 -4.659 1.764) 6.411 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.061 ( -0.995 -1.599 8.111) 8.327 1.061 ( 0.995 -1.599 8.111) 8.327 1.398 ( -8.504 3.810 0.569) 9.336 1.398 ( 8.504 3.810 0.569) 9.336 1.653 ( -3.088 3.224 -0.274) 4.472 1.653 ( 3.088 3.224 -0.274) 4.472 1.847 ( -4.621 3.812 -1.723) 6.233 1.847 ( 4.621 3.812 -1.723) 6.233 2.452 ( -7.091 9.830 3.342) 12.573 2.452 ( 7.091 9.830 3.342) 12.573 2.755 ( -1.831 7.195 -3.200) 8.085 2.755 ( 1.831 7.195 -3.200) 8.085 3.193 ( -0.811 -2.824 -4.544) 5.411 3.193 ( 0.811 -2.824 -4.544) 5.411 3.329 ( -3.438 0.553 -2.346) 4.199 3.329 ( 3.438 0.553 -2.346) 4.199 3.411 ( -5.518 -2.324 -1.307) 6.129 3.411 ( 5.519 -2.324 -1.307) 6.129 3.577 ( -4.823 0.853 2.787) 5.635 3.577 ( 4.823 0.853 2.787) 5.635 3.877 ( -1.551 -3.969 2.293) 4.839 3.877 ( 1.551 -3.969 2.293) 4.839 4.034 ( -2.603 -3.363 -1.872) 4.646 4.034 ( 2.603 -3.363 -1.872) 4.646 4.702 ( -2.162 -5.500 -1.568) 6.114 4.702 ( 2.162 -5.500 -1.568) 6.114 4.952 ( -1.847 -5.139 0.816) 5.521 4.952 ( 1.847 -5.139 0.816) 5.521 5.320 ( -1.864 2.514 -1.362) 3.413 5.320 ( 1.864 2.514 -1.362) 3.413 5.650 ( -0.586 -1.127 1.378) 1.874 5.650 ( 0.586 -1.127 1.378) 1.874 5.849 ( -2.763 -4.453 2.080) 5.638 5.849 ( 2.763 -4.453 2.080) 5.638 5.955 ( -3.549 -1.526 0.446) 3.889 5.955 ( 3.549 -1.526 0.446) 3.889 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.128 ( 0.000 10.127 2.700) 10.480 1.374 ( 0.000 10.000 -0.399) 10.008 1.572 ( 0.000 3.852 0.777) 3.930 1.614 ( 0.000 4.960 -3.184) 5.894 1.822 ( 0.000 7.344 5.313) 9.065 1.927 ( 0.000 0.563 -0.087) 0.570 2.084 ( 0.000 -5.175 2.261) 5.648 2.114 ( 0.000 -5.289 5.580) 7.689 2.353 ( 0.000 13.148 -5.200) 14.139 2.618 ( 0.000 0.810 -2.143) 2.291 2.642 ( 0.000 1.565 -0.039) 1.566 2.762 ( 0.000 -4.802 -9.205) 10.382 3.044 ( 0.000 -0.127 -3.671) 3.673 3.070 ( 0.000 -3.566 -4.568) 5.795 3.168 ( 0.000 1.478 2.083) 2.554 3.349 ( 0.000 6.786 6.354) 9.297 3.438 ( 0.000 -3.438 -6.801) 7.620 3.474 ( 0.000 1.235 9.080) 9.164 3.732 ( 0.000 -0.693 1.539) 1.688 3.787 ( 0.000 -2.430 0.864) 2.579 3.808 ( 0.000 -9.285 -2.940) 9.739 3.838 ( 0.000 0.918 0.518) 1.054 4.029 ( 0.000 -0.919 1.851) 2.066 4.062 ( 0.000 2.438 -2.317) 3.364 4.580 ( 0.000 -1.445 1.649) 2.193 4.595 ( 0.000 0.959 -0.289) 1.002 4.785 ( 0.000 -6.286 0.358) 6.297 4.799 ( 0.000 -1.921 -1.091) 2.209 5.342 ( 0.000 3.271 -0.188) 3.276 5.484 ( 0.000 -1.689 -3.930) 4.277 5.593 ( 0.000 2.056 2.326) 3.105 5.686 ( 0.000 -0.470 0.293) 0.554 5.697 ( 0.000 0.176 -0.422) 0.457 5.803 ( 0.000 -1.001 -2.259) 2.471 5.813 ( 0.000 -4.921 3.924) 6.294 5.962 ( 0.000 -8.276 0.924) 8.327 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.341 8.912 2.577) 9.283 1.314 ( -4.965 9.239 1.794) 10.641 1.479 ( -9.670 4.587 -4.288) 11.530 1.578 ( 0.673 0.543 -1.262) 1.530 1.801 ( -6.204 1.826 3.673) 7.438 1.894 ( 1.607 4.086 1.474) 4.631 2.003 ( -7.434 -3.797 2.911) 8.840 2.076 ( -3.681 -0.628 3.230) 4.937 2.405 ( 4.009 11.688 -2.980) 12.710 2.634 ( 1.720 5.575 -0.693) 5.876 2.725 ( 7.183 -1.401 -2.333) 7.681 2.786 ( 1.465 -1.977 -9.301) 9.620 3.008 ( -0.482 -2.840 -4.815) 5.610 3.132 ( 4.448 1.830 -2.277) 5.322 3.251 ( 4.475 -4.038 -0.607) 6.058 3.333 ( -1.680 5.865 5.060) 7.927 3.366 ( -4.635 -0.886 -2.479) 5.331 3.475 ( 0.034 0.783 8.935) 8.970 3.653 ( -5.581 -0.202 3.450) 6.564 3.759 ( -2.227 -4.109 -1.504) 4.910 3.785 ( -2.448 -8.668 -0.132) 9.008 3.873 ( 1.642 -1.711 -2.540) 3.475 4.037 ( 1.376 1.239 1.153) 2.181 4.049 ( -1.967 3.151 -1.371) 3.960 4.577 ( -0.517 0.731 -0.298) 0.944 4.611 ( 1.782 -1.931 0.642) 2.705 4.784 ( 0.699 -5.234 0.055) 5.280 4.836 ( 2.092 -3.823 0.215) 4.364 5.342 ( 0.069 3.113 -0.019) 3.114 5.465 ( -1.851 -0.021 -3.310) 3.792 5.582 ( -0.629 -0.485 2.951) 3.055 5.646 ( -2.451 -2.346 0.969) 3.528 5.718 ( 1.601 -0.134 -0.551) 1.699 5.809 ( 0.629 -0.962 -1.282) 1.721 5.838 ( 1.525 -3.467 2.096) 4.328 5.968 ( 0.205 -6.595 0.224) 6.602 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -3.135 4.919 3.872) 7.001 1.176 ( -7.262 4.596 3.317) 9.213 1.338 ( -1.943 1.823 -2.991) 4.005 1.551 ( -5.205 -3.946 -1.565) 6.717 1.694 ( -1.709 2.222 1.859) 3.363 1.870 ( -1.512 2.085 1.304) 2.887 1.882 ( -4.400 5.912 -2.219) 7.696 1.989 ( -3.389 2.656 1.163) 4.460 2.510 ( 5.651 9.959 0.246) 11.453 2.676 ( 0.512 7.263 1.247) 7.387 2.820 ( 2.293 1.565 -7.369) 7.875 2.862 ( 4.022 1.192 -7.864) 8.913 3.041 ( 3.430 -3.899 -2.642) 5.826 3.207 ( -5.421 -1.338 -2.209) 6.005 3.245 ( 5.332 2.112 -1.344) 5.891 3.293 ( -0.256 -3.746 0.547) 3.795 3.380 ( 1.808 2.030 2.611) 3.770 3.468 ( -1.819 -0.165 7.374) 7.597 3.533 ( -3.790 -1.478 3.279) 5.225 3.662 ( -4.797 -5.839 1.475) 7.700 3.772 ( 0.742 -2.745 0.555) 2.897 3.918 ( 0.820 -1.025 -3.295) 3.546 3.959 ( -3.322 2.037 -0.298) 3.909 4.065 ( -0.495 0.287 -0.152) 0.592 4.582 ( 1.316 -0.097 -0.255) 1.344 4.643 ( 0.544 -2.391 -0.189) 2.460 4.812 ( 1.766 -5.760 0.847) 6.084 4.864 ( 0.333 -4.759 0.683) 4.819 5.347 ( 0.446 2.846 -0.054) 2.881 5.412 ( -2.652 1.800 -1.594) 3.579 5.578 ( 0.206 -3.791 2.806) 4.721 5.604 ( -1.303 -4.199 1.879) 4.781 5.761 ( 2.202 -0.153 -0.403) 2.244 5.821 ( 0.124 -0.783 -0.262) 0.834 5.869 ( 1.654 -2.415 -0.023) 2.927 5.957 ( -1.353 -4.086 -0.691) 4.359 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.073 ( -1.514 2.789 4.720) 5.688 1.073 ( 1.514 2.789 4.720) 5.688 1.391 ( -6.582 -3.995 -1.195) 7.791 1.391 ( 6.582 -3.995 -1.195) 7.791 1.756 ( -5.795 6.973 -0.583) 9.085 1.756 ( 5.795 6.973 -0.583) 9.085 1.915 ( -3.633 3.079 -1.502) 4.993 1.915 ( 3.633 3.079 -1.502) 4.993 2.627 ( -4.628 7.722 1.077) 9.067 2.627 ( 4.628 7.722 1.077) 9.067 2.876 ( -2.048 3.809 -6.990) 8.219 2.876 ( 2.048 3.809 -6.990) 8.219 3.121 ( -3.316 -3.218 -1.649) 4.906 3.121 ( 3.316 -3.218 -1.649) 4.906 3.313 ( -0.917 -2.659 -0.623) 2.881 3.313 ( 0.917 -2.659 -0.623) 2.881 3.384 ( -1.104 0.511 1.702) 2.092 3.384 ( 1.104 0.511 1.702) 2.092 3.570 ( -4.143 -2.246 3.816) 6.064 3.570 ( 4.143 -2.246 3.816) 6.064 3.824 ( -4.352 0.481 2.537) 5.061 3.824 ( 4.352 0.481 2.537) 5.061 4.015 ( -3.643 -1.010 -2.923) 4.779 4.015 ( 3.643 -1.010 -2.923) 4.779 4.624 ( -2.041 -1.711 0.126) 2.666 4.624 ( 2.041 -1.711 0.126) 2.666 4.850 ( -1.507 -5.522 0.763) 5.774 4.850 ( 1.507 -5.522 0.763) 5.774 5.366 ( -1.502 2.436 -0.584) 2.921 5.366 ( 1.502 2.436 -0.584) 2.921 5.587 ( -0.516 -4.776 2.487) 5.409 5.587 ( 0.516 -4.776 2.487) 5.409 5.804 ( -1.604 -0.392 0.069) 1.653 5.804 ( 1.604 -0.392 0.069) 1.653 5.914 ( -2.355 -2.589 -1.053) 3.655 5.914 ( 2.355 -2.589 -1.053) 3.655 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.309 ( 0.000 8.509 -1.114) 8.582 1.440 ( 0.000 -3.759 -4.033) 5.513 1.651 ( 0.000 5.124 2.450) 5.680 1.689 ( 0.000 1.868 -2.558) 3.167 1.926 ( 0.000 0.337 1.421) 1.460 1.938 ( 0.000 3.350 4.164) 5.345 2.006 ( 0.000 -3.815 6.983) 7.957 2.028 ( 0.000 -2.141 5.022) 5.460 2.526 ( 0.000 4.997 -2.595) 5.630 2.591 ( 0.000 -2.642 -1.112) 2.867 2.660 ( 0.000 1.378 -5.322) 5.498 2.698 ( 0.000 -2.284 -7.658) 7.992 3.025 ( 0.000 -0.837 -5.772) 5.833 3.036 ( 0.000 -1.378 -5.136) 5.317 3.216 ( 0.000 5.697 -3.238) 6.553 3.347 ( 0.000 -6.472 -6.368) 9.079 3.500 ( 0.000 2.559 4.026) 4.771 3.515 ( 0.000 5.388 6.276) 8.271 3.674 ( 0.000 -2.658 1.945) 3.294 3.718 ( 0.000 -2.530 7.160) 7.594 3.771 ( 0.000 1.340 2.422) 2.768 3.819 ( 0.000 -2.589 3.442) 4.307 4.039 ( 0.000 1.975 1.132) 2.276 4.075 ( 0.000 -1.044 -0.744) 1.282 4.576 ( 0.000 1.281 0.513) 1.380 4.615 ( 0.000 -0.973 -2.067) 2.284 4.702 ( 0.000 -0.396 1.452) 1.505 4.747 ( 0.000 -3.205 -0.673) 3.275 5.395 ( 0.000 2.496 -0.559) 2.558 5.443 ( 0.000 -2.380 -1.687) 2.918 5.631 ( 0.000 1.925 0.650) 2.032 5.665 ( 0.000 -1.544 0.010) 1.544 5.711 ( 0.000 1.469 -1.312) 1.970 5.763 ( 0.000 -3.117 -2.171) 3.799 5.779 ( 0.000 1.110 2.003) 2.290 5.833 ( 0.000 -4.615 0.742) 4.675 ======================= Grid point 113 (46/72) ======================= q-point: ( 0.17 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.915 8.571 -1.104) 8.690 1.432 ( -2.896 0.021 -2.900) 4.098 1.511 ( -9.499 -0.412 -0.237) 9.511 1.545 ( -9.318 -1.509 -1.253) 9.522 1.842 ( -5.542 3.721 3.513) 7.543 1.926 ( -5.196 -4.338 3.581) 7.657 1.995 ( 2.268 4.883 3.020) 6.173 2.060 ( 0.357 -1.725 2.645) 3.178 2.564 ( 3.433 5.375 -1.459) 6.543 2.654 ( 5.297 -4.488 -1.164) 7.039 2.718 ( 4.645 3.282 -5.292) 7.769 2.763 ( 4.309 -1.405 -9.135) 10.198 3.003 ( 0.117 2.733 -4.335) 5.126 3.100 ( 3.730 -6.133 -4.060) 8.247 3.228 ( 1.069 4.357 -3.382) 5.618 3.315 ( -2.825 -3.495 -5.554) 7.144 3.475 ( -1.781 3.882 5.448) 6.922 3.524 ( 0.375 4.523 8.612) 9.735 3.610 ( -5.850 -5.315 3.519) 8.652 3.644 ( -5.278 -2.429 8.094) 9.964 3.758 ( -0.239 2.042 0.372) 2.089 3.818 ( 0.345 -3.473 0.502) 3.526 4.066 ( 1.503 1.675 0.320) 2.273 4.085 ( -0.607 0.181 -1.185) 1.344 4.581 ( 0.559 0.725 0.072) 0.918 4.612 ( 0.205 -0.777 -1.922) 2.083 4.710 ( 0.621 -0.016 1.809) 1.912 4.765 ( 1.108 -3.810 -0.095) 3.969 5.397 ( 0.181 2.651 -0.242) 2.669 5.444 ( 0.055 -1.987 -1.455) 2.463 5.579 ( -3.862 0.255 1.992) 4.353 5.598 ( -4.046 -1.916 0.969) 4.581 5.734 ( 1.574 1.683 -1.761) 2.900 5.778 ( 1.281 -2.554 -2.223) 3.620 5.814 ( 2.016 1.160 1.183) 2.610 5.864 ( 1.885 -3.974 0.038) 4.399 ======================= Grid point 114 (47/72) ======================= q-point: ( 0.33 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -5.752 7.783 0.826) 9.713 1.264 ( -8.413 4.209 0.918) 9.452 1.331 ( -6.299 -2.252 -1.110) 6.781 1.399 ( -6.896 -9.108 -1.444) 11.515 1.795 ( 1.907 5.703 1.092) 6.112 1.874 ( 1.372 -1.958 0.527) 2.448 1.988 ( -3.357 4.158 -1.849) 5.655 2.024 ( -2.910 0.394 -0.465) 2.973 2.658 ( 4.803 6.138 -1.099) 7.871 2.769 ( 3.241 -2.371 -5.065) 6.464 2.787 ( 2.396 0.504 -3.652) 4.397 2.845 ( 2.551 -2.605 -9.164) 9.863 3.047 ( 3.912 5.094 -0.243) 6.427 3.172 ( 2.652 -5.812 -1.592) 6.583 3.228 ( -2.963 2.160 -2.170) 4.261 3.279 ( 1.118 -0.889 -2.739) 3.089 3.430 ( -2.415 2.158 5.190) 6.118 3.461 ( -4.479 -1.092 6.946) 8.337 3.516 ( -2.391 0.660 8.033) 8.407 3.563 ( -2.500 -3.746 6.693) 8.067 3.780 ( 2.756 3.021 -0.460) 4.115 3.857 ( 3.629 -4.258 -2.481) 6.120 4.017 ( -5.450 2.881 -0.478) 6.183 4.058 ( -2.656 -1.213 -0.788) 3.024 4.602 ( 1.666 1.932 -0.419) 2.586 4.642 ( 2.030 0.355 -1.074) 2.324 4.717 ( 0.059 -1.790 1.984) 2.673 4.773 ( -0.601 -4.717 0.193) 4.760 5.404 ( 0.490 3.062 0.388) 3.125 5.440 ( -0.560 0.548 -0.676) 1.035 5.507 ( -2.188 -2.450 2.520) 4.140 5.526 ( -2.488 -3.301 1.443) 4.378 5.776 ( 2.195 1.538 -1.327) 2.991 5.813 ( 1.902 -1.773 -1.866) 3.200 5.840 ( 0.258 0.958 0.239) 1.021 5.885 ( -0.135 -3.218 -0.786) 3.315 ======================= Grid point 115 (48/72) ======================= q-point: (-0.50 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.160 ( -0.786 5.814 1.728) 6.116 1.160 ( 0.786 5.814 1.728) 6.116 1.283 ( -2.311 -6.497 -0.263) 6.900 1.283 ( 2.311 -6.497 -0.263) 6.900 1.885 ( -5.301 5.526 -1.931) 7.897 1.885 ( 5.301 5.526 -1.931) 7.897 1.946 ( -4.128 -0.531 -1.913) 4.581 1.946 ( 4.128 -0.531 -1.913) 4.581 2.747 ( -3.128 5.335 -3.273) 6.997 2.747 ( 3.128 5.335 -3.273) 6.997 2.853 ( -1.689 -5.132 -6.869) 8.739 2.853 ( 1.689 -5.132 -6.869) 8.739 3.140 ( -4.168 4.892 0.595) 6.455 3.140 ( 4.168 4.892 0.595) 6.455 3.243 ( -3.630 -4.701 -0.000) 5.940 3.243 ( 3.630 -4.701 -0.000) 5.940 3.425 ( -2.145 3.367 5.261) 6.605 3.425 ( 2.145 3.367 5.261) 6.605 3.501 ( -2.494 -4.200 5.640) 7.461 3.501 ( 2.494 -4.200 5.640) 7.461 3.880 ( -6.084 4.298 0.052) 7.449 3.880 ( 6.084 4.298 0.052) 7.449 3.965 ( -5.286 -3.946 -1.862) 6.854 3.965 ( 5.286 -3.946 -1.862) 6.854 4.646 ( -1.783 3.602 0.358) 4.035 4.646 ( 1.783 3.602 0.358) 4.035 4.740 ( -2.067 -5.613 0.205) 5.985 4.740 ( 2.067 -5.613 0.205) 5.985 5.420 ( -1.015 3.208 0.567) 3.412 5.420 ( 1.015 3.208 0.567) 3.412 5.494 ( -0.607 -4.445 1.661) 4.784 5.494 ( 0.607 -4.445 1.661) 4.784 5.818 ( -1.529 1.631 -0.739) 2.354 5.818 ( 1.529 1.631 -0.739) 2.354 5.861 ( -1.781 -2.678 -1.209) 3.436 5.861 ( 1.781 -2.678 -1.209) 3.436 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.533 ( 0.000 0.000 11.610) 11.610 0.759 ( 0.000 0.000 -9.390) 9.390 0.787 ( 0.000 0.000 18.739) 18.739 1.186 ( 0.000 0.000 -18.546) 18.546 1.523 ( 0.000 0.000 28.358) 28.358 1.645 ( 0.000 0.000 2.259) 2.259 1.693 ( 0.000 0.000 -2.079) 2.079 1.933 ( 0.000 0.000 -10.180) 10.180 2.017 ( 0.000 0.000 16.149) 16.149 2.413 ( 0.000 0.000 -19.715) 19.715 2.808 ( 0.000 0.000 13.540) 13.540 3.050 ( 0.000 0.000 -10.112) 10.112 3.214 ( 0.000 0.000 6.315) 6.315 3.291 ( 0.000 0.000 0.034) 0.034 3.292 ( 0.000 0.000 -0.024) 0.024 3.435 ( 0.000 0.000 -13.013) 13.013 3.438 ( 0.000 0.000 3.530) 3.530 3.513 ( 0.000 0.000 -3.275) 3.275 3.602 ( 0.000 0.000 1.239) 1.239 3.617 ( 0.000 0.000 -0.193) 0.193 3.771 ( 0.000 0.000 0.503) 0.503 3.781 ( 0.000 0.000 -0.388) 0.388 4.480 ( 0.000 0.000 1.948) 1.948 4.515 ( 0.000 0.000 -1.317) 1.317 4.709 ( 0.000 0.000 5.207) 5.207 4.845 ( 0.000 0.000 2.918) 2.918 4.856 ( 0.000 0.000 -8.338) 8.338 4.909 ( 0.000 0.000 -2.882) 2.882 4.965 ( 0.000 0.000 3.373) 3.373 5.049 ( 0.000 0.000 -4.189) 4.189 5.455 ( 0.000 0.000 0.092) 0.092 5.457 ( 0.000 0.000 -0.060) 0.060 5.784 ( 0.000 0.000 2.664) 2.664 5.815 ( 0.000 0.000 -0.623) 0.623 6.551 ( 0.000 0.000 12.312) 12.312 6.784 ( 0.000 0.000 -9.289) 9.289 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 11.706 0.000 8.542) 14.491 0.855 ( 8.221 0.000 -7.758) 11.304 0.872 ( 7.880 0.000 14.924) 16.877 1.203 ( 2.222 0.000 -15.836) 15.991 1.607 ( -3.597 0.000 2.223) 4.228 1.624 ( 7.462 0.000 22.211) 23.431 1.654 ( -3.597 0.000 -2.095) 4.162 1.842 ( -4.937 0.000 6.060) 7.816 2.078 ( 1.881 0.000 4.232) 4.631 2.404 ( -0.340 0.000 -16.076) 16.080 2.736 ( -6.165 0.000 9.719) 11.510 2.947 ( -9.117 0.000 -9.299) 13.022 3.177 ( -1.590 0.000 4.400) 4.678 3.283 ( -0.272 0.000 0.948) 0.987 3.303 ( 0.666 0.000 -0.893) 1.114 3.348 ( -5.198 0.000 -8.480) 9.947 3.413 ( -2.132 0.000 3.280) 3.912 3.483 ( -2.531 0.000 -3.061) 3.972 3.557 ( -2.051 0.000 1.312) 2.435 3.585 ( -3.728 0.000 -0.762) 3.806 3.800 ( 2.099 0.000 -0.149) 2.104 3.832 ( 1.964 0.000 -2.612) 3.268 4.500 ( 1.106 0.000 1.307) 1.712 4.513 ( 0.192 0.000 -0.083) 0.209 4.804 ( 6.562 0.000 0.477) 6.579 4.867 ( 1.850 0.000 2.495) 3.106 4.879 ( 2.917 0.000 -5.493) 6.219 4.921 ( 1.008 0.000 -2.443) 2.643 5.034 ( 5.114 0.000 0.725) 5.165 5.098 ( 3.860 0.000 -4.446) 5.888 5.451 ( -0.401 0.000 0.069) 0.407 5.452 ( -0.405 0.000 -0.070) 0.411 5.831 ( 4.440 0.000 2.746) 5.220 5.853 ( 3.579 0.000 0.304) 3.592 6.483 ( -5.932 0.000 10.998) 12.496 6.664 ( -9.784 0.000 -5.144) 11.054 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 13.540 0.000 4.900) 14.400 1.067 ( 10.557 0.000 -4.876) 11.629 1.107 ( 13.320 0.000 9.588) 16.412 1.312 ( 8.427 0.000 -9.734) 12.875 1.492 ( -6.975 0.000 2.150) 7.299 1.540 ( -6.946 0.000 -2.245) 7.300 1.625 ( -7.865 0.000 11.302) 13.769 1.796 ( -5.122 0.000 -1.740) 5.409 2.111 ( 6.264 0.000 17.063) 18.176 2.433 ( 2.406 0.000 -7.735) 8.100 2.580 ( -7.531 0.000 5.981) 9.617 2.728 ( -9.732 0.000 -6.728) 11.831 3.186 ( 2.325 0.000 0.385) 2.356 3.284 ( 0.466 0.000 1.821) 1.879 3.290 ( -0.261 0.000 -7.016) 7.021 3.323 ( 1.239 0.000 -1.725) 2.124 3.358 ( -2.732 0.000 2.862) 3.956 3.419 ( -3.120 0.000 -2.681) 4.114 3.467 ( -5.742 0.000 0.577) 5.770 3.511 ( -3.319 0.000 -3.480) 4.809 3.832 ( 0.864 0.000 -1.035) 1.348 3.848 ( -0.050 0.000 -1.139) 1.140 4.514 ( 0.763 0.000 0.065) 0.766 4.529 ( 0.596 0.000 -0.824) 1.017 4.912 ( 2.069 0.000 1.442) 2.522 4.921 ( 4.140 0.000 -0.812) 4.219 4.943 ( 0.742 0.000 -1.330) 1.523 4.955 ( 2.848 0.000 -3.718) 4.684 5.137 ( 3.878 0.000 -1.668) 4.222 5.174 ( 2.501 0.000 -4.891) 5.493 5.441 ( -0.422 0.000 0.012) 0.423 5.442 ( -0.457 0.000 -0.093) 0.467 5.960 ( 6.571 0.000 2.814) 7.148 5.971 ( 7.959 0.000 2.368) 8.304 6.324 ( -8.299 0.000 8.270) 11.716 6.429 ( -11.317 0.000 -0.836) 11.348 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -4.775 0.000 1.072) 4.894 1.194 ( 4.775 0.000 1.072) 4.894 1.393 ( -3.460 0.000 -1.193) 3.660 1.393 ( 3.460 0.000 -1.193) 3.660 1.395 ( -12.704 0.000 9.159) 15.661 1.395 ( 12.704 0.000 9.159) 15.661 1.558 ( -13.371 0.000 -5.807) 14.577 1.558 ( 13.371 0.000 -5.807) 14.577 2.330 ( -10.948 0.000 11.229) 15.683 2.330 ( 10.948 0.000 11.229) 15.683 2.567 ( -5.324 0.000 -4.230) 6.800 2.567 ( 5.324 0.000 -4.230) 6.800 3.260 ( -3.859 0.000 -1.699) 4.217 3.260 ( 3.859 0.000 -1.699) 4.217 3.307 ( -1.785 0.000 2.386) 2.980 3.307 ( 1.785 0.000 2.386) 2.980 3.360 ( -2.264 0.000 -2.250) 3.192 3.360 ( 2.264 0.000 -2.250) 3.192 3.429 ( -3.148 0.000 -5.200) 6.078 3.429 ( 3.148 0.000 -5.200) 6.078 3.843 ( -0.318 0.000 -0.490) 0.584 3.843 ( 0.318 0.000 -0.490) 0.584 4.530 ( -0.511 0.000 -0.887) 1.023 4.530 ( 0.511 0.000 -0.887) 1.023 4.944 ( -0.742 0.000 0.079) 0.746 4.944 ( 0.742 0.000 0.079) 0.746 4.976 ( -0.893 0.000 -1.938) 2.134 4.976 ( 0.893 0.000 -1.938) 2.134 5.190 ( -0.996 0.000 -3.708) 3.839 5.190 ( 0.996 0.000 -3.708) 3.839 5.436 ( -0.038 0.000 -0.064) 0.074 5.436 ( 0.038 0.000 -0.064) 0.074 6.099 ( -3.404 0.000 4.941) 6.000 6.099 ( 3.404 0.000 4.941) 6.000 6.216 ( -5.619 0.000 1.767) 5.891 6.216 ( 5.619 0.000 1.767) 5.891 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.706 ( 0.000 14.310 8.808) 16.803 0.845 ( 0.000 6.639 11.750) 13.495 0.888 ( 0.000 11.183 -3.225) 11.639 1.202 ( 0.000 2.041 -16.364) 16.491 1.551 ( 0.000 4.569 25.450) 25.857 1.710 ( 0.000 3.509 3.644) 5.059 1.751 ( 0.000 4.675 -1.543) 4.923 1.973 ( 0.000 4.300 -12.057) 12.801 2.098 ( 0.000 8.802 13.698) 16.282 2.415 ( 0.000 0.193 -15.153) 15.154 2.724 ( 0.000 -6.550 13.804) 15.279 2.981 ( 0.000 -6.385 -10.617) 12.389 3.153 ( 0.000 -3.088 3.832) 4.921 3.249 ( 0.000 -2.518 -3.529) 4.335 3.323 ( 0.000 -1.099 2.673) 2.890 3.376 ( 0.000 -3.085 -0.811) 3.190 3.480 ( 0.000 -1.996 -1.420) 2.449 3.510 ( 0.000 2.047 -6.635) 6.943 3.635 ( 0.000 2.270 1.241) 2.587 3.668 ( 0.000 5.138 -2.079) 5.542 3.784 ( 0.000 1.670 0.032) 1.671 3.792 ( 0.000 1.314 -0.568) 1.432 4.350 ( 0.000 -10.964 1.839) 11.117 4.391 ( 0.000 -10.341 -1.694) 10.479 4.704 ( 0.000 0.023 4.342) 4.342 4.818 ( 0.000 -3.144 -6.030) 6.801 4.875 ( 0.000 0.502 3.728) 3.762 4.972 ( 0.000 1.345 -5.519) 5.680 5.041 ( 0.000 7.211 2.711) 7.704 5.106 ( 0.000 7.247 -3.369) 7.992 5.476 ( 0.000 2.025 0.683) 2.137 5.496 ( 0.000 3.832 -1.234) 4.026 5.785 ( 0.000 0.023 1.977) 1.977 5.804 ( 0.000 -1.080 -0.222) 1.102 6.481 ( 0.000 -6.844 10.993) 12.949 6.670 ( 0.000 -10.615 -5.929) 12.158 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 7.248 9.208 9.138) 14.860 0.933 ( 7.932 6.464 9.610) 14.038 0.962 ( 6.556 9.426 -4.292) 12.258 1.218 ( 2.265 2.125 -13.680) 14.028 1.649 ( 5.529 4.956 15.028) 16.763 1.680 ( -1.182 3.163 8.018) 8.700 1.728 ( -2.492 5.890 -0.493) 6.414 1.895 ( -6.160 6.460 2.236) 9.201 2.122 ( -0.021 4.937 3.396) 5.993 2.374 ( -1.464 -2.993 -13.101) 13.518 2.674 ( -4.576 -4.595 10.486) 12.329 2.900 ( -7.214 -4.426 -9.787) 12.940 3.143 ( -0.493 -2.197 3.517) 4.176 3.256 ( 0.696 -1.504 -4.694) 4.978 3.306 ( -2.040 -0.449 1.593) 2.627 3.366 ( -0.059 -2.397 0.351) 2.424 3.427 ( -5.042 2.250 -2.538) 6.077 3.453 ( -2.458 -1.482 -2.647) 3.905 3.595 ( -2.898 2.427 1.026) 3.917 3.621 ( -3.548 3.950 -1.425) 5.498 3.810 ( 1.685 1.026 -0.529) 2.042 3.839 ( 1.999 0.767 -2.558) 3.336 4.372 ( 1.735 -11.011 1.620) 11.264 4.404 ( 0.902 -9.623 -1.253) 9.746 4.745 ( 3.333 -2.267 2.888) 4.959 4.836 ( 1.704 -3.791 -4.807) 6.354 4.910 ( 2.411 1.238 2.857) 3.938 5.007 ( 2.124 2.398 -5.614) 6.463 5.090 ( 4.155 4.811 0.495) 6.376 5.129 ( 2.040 5.480 -2.383) 6.315 5.481 ( 0.479 2.883 0.418) 2.952 5.497 ( 0.146 4.266 -1.151) 4.421 5.825 ( 3.814 -0.737 2.221) 4.474 5.841 ( 3.467 -1.138 0.392) 3.670 6.422 ( -5.238 -6.051 9.857) 12.697 6.573 ( -8.118 -8.670 -3.394) 12.352 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 12.638 3.811 6.317) 14.634 1.132 ( 9.279 4.579 -4.871) 11.436 1.158 ( 11.499 5.252 8.352) 15.151 1.328 ( 7.938 2.989 -7.713) 11.465 1.577 ( -6.105 5.715 4.148) 9.334 1.624 ( -8.111 3.840 6.344) 10.990 1.650 ( -7.838 7.531 0.920) 10.909 1.794 ( -6.808 0.034 -2.632) 7.299 2.128 ( 6.116 2.004 14.777) 16.118 2.424 ( 4.406 -0.778 -9.150) 10.185 2.544 ( -6.959 -2.354 7.620) 10.585 2.716 ( -8.720 -1.045 -7.166) 11.335 3.152 ( 1.601 -2.136 2.368) 3.569 3.270 ( -0.705 -1.864 1.615) 2.566 3.277 ( 0.269 -0.589 -5.920) 5.955 3.339 ( -1.684 -0.937 1.470) 2.424 3.372 ( -1.123 2.016 -1.912) 2.996 3.394 ( -1.884 -0.857 -5.352) 5.738 3.514 ( -4.202 3.328 0.966) 5.447 3.543 ( -3.607 2.937 -2.052) 5.084 3.838 ( 0.904 0.623 -0.785) 1.350 3.857 ( 0.043 0.904 -1.351) 1.627 4.410 ( 1.599 -10.150 0.700) 10.299 4.424 ( 0.849 -8.725 -0.689) 8.793 4.824 ( 3.624 -4.584 1.343) 5.995 4.881 ( 1.960 -5.421 -2.719) 6.373 4.949 ( 1.310 1.915 0.321) 2.342 5.027 ( -0.528 1.558 -5.729) 5.961 5.174 ( 2.847 3.276 -0.737) 4.402 5.183 ( 2.431 2.149 -1.168) 3.449 5.495 ( 0.689 4.668 -0.328) 4.730 5.502 ( 0.259 5.195 -0.965) 5.290 5.941 ( 6.464 -1.978 2.619) 7.250 5.953 ( 7.188 -1.729 1.861) 7.624 6.278 ( -7.646 -4.502 7.400) 11.554 6.369 ( -10.202 -5.876 -0.386) 11.779 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.250 ( -5.465 4.603 2.143) 7.459 1.250 ( 5.465 4.603 2.143) 7.459 1.393 ( -9.920 -0.183 6.833) 12.046 1.393 ( 9.920 -0.183 6.833) 12.046 1.466 ( -1.349 6.012 1.126) 6.264 1.466 ( 1.349 6.012 1.126) 6.264 1.582 ( -8.518 3.118 -5.783) 10.758 1.582 ( 8.518 3.118 -5.783) 10.758 2.335 ( -10.301 1.015 10.506) 14.748 2.335 ( 10.301 1.015 10.506) 14.748 2.559 ( -6.004 -0.460 -5.573) 8.205 2.559 ( 6.004 -0.460 -5.573) 8.205 3.212 ( -3.722 -2.568 1.321) 4.711 3.212 ( 3.722 -2.568 1.321) 4.711 3.302 ( -2.130 -1.541 -1.214) 2.896 3.302 ( 2.130 -1.541 -1.214) 2.896 3.378 ( -1.553 1.192 -4.278) 4.704 3.378 ( 1.553 1.192 -4.278) 4.704 3.474 ( -1.758 3.860 -1.779) 4.599 3.474 ( 1.758 3.860 -1.779) 4.599 3.852 ( -0.438 0.869 -0.451) 1.072 3.852 ( 0.438 0.869 -0.451) 1.072 4.432 ( -0.298 -9.083 -0.151) 9.089 4.432 ( 0.298 -9.083 -0.151) 9.089 4.885 ( -1.742 -5.183 0.753) 5.519 4.885 ( 1.742 -5.183 0.753) 5.519 4.990 ( -2.471 0.668 -4.678) 5.332 4.990 ( 2.471 0.668 -4.678) 5.332 5.207 ( -0.261 2.134 -0.624) 2.239 5.207 ( 0.261 2.134 -0.624) 2.239 5.504 ( -0.130 5.573 -0.787) 5.630 5.504 ( 0.130 5.573 -0.787) 5.630 6.078 ( -3.499 -2.108 4.349) 5.966 6.078 ( 3.499 -2.108 4.349) 5.966 6.170 ( -5.399 -4.512 1.686) 7.235 6.170 ( 5.399 -4.512 1.686) 7.235 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 0.969 ( 0.000 11.267 9.346) 14.639 1.010 ( 0.000 9.890 8.464) 13.017 1.148 ( 0.000 14.300 -3.046) 14.621 1.278 ( 0.000 5.991 -11.153) 12.661 1.718 ( 0.000 12.261 16.309) 20.404 1.753 ( 0.000 2.012 5.847) 6.183 1.825 ( 0.000 2.735 -2.202) 3.511 2.082 ( 0.000 5.739 -14.481) 15.577 2.294 ( 0.000 7.978 7.328) 10.833 2.421 ( 0.000 0.364 -4.674) 4.688 2.630 ( 0.000 -1.818 10.649) 10.803 2.842 ( 0.000 -7.084 -9.153) 11.574 3.125 ( 0.000 0.808 4.501) 4.573 3.240 ( 0.000 -6.396 2.843) 7.000 3.248 ( 0.000 1.671 -4.344) 4.655 3.292 ( 0.000 -4.314 -3.453) 5.526 3.434 ( 0.000 -3.069 0.852) 3.185 3.497 ( 0.000 -2.712 -5.017) 5.703 3.708 ( 0.000 4.807 2.603) 5.467 3.748 ( 0.000 2.862 -1.005) 3.034 3.827 ( 0.000 1.672 -1.449) 2.213 3.851 ( 0.000 4.829 -3.842) 6.171 4.125 ( 0.000 -11.135 1.519) 11.238 4.171 ( 0.000 -11.585 -2.477) 11.847 4.696 ( 0.000 -1.191 2.781) 3.025 4.742 ( 0.000 -4.475 -1.338) 4.670 4.863 ( 0.000 -1.361 2.999) 3.293 4.949 ( 0.000 -2.882 -4.383) 5.246 5.181 ( 0.000 6.426 2.395) 6.858 5.258 ( 0.000 6.825 -5.475) 8.750 5.535 ( 0.000 3.843 2.240) 4.449 5.584 ( 0.000 4.789 -2.356) 5.337 5.773 ( 0.000 -2.045 0.675) 2.154 5.781 ( 0.000 -0.486 0.219) 0.533 6.306 ( 0.000 -10.717 8.342) 13.581 6.427 ( 0.000 -13.515 -2.166) 13.687 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.630 9.989 7.880) 12.827 1.075 ( 5.459 6.698 7.539) 11.467 1.159 ( 1.271 9.631 -2.599) 10.056 1.309 ( 3.930 7.346 -8.606) 11.978 1.705 ( -3.581 1.458 5.675) 6.867 1.783 ( 2.182 5.369 4.305) 7.219 1.858 ( 3.768 9.262 7.109) 12.269 2.054 ( -6.317 7.880 -2.450) 10.392 2.256 ( -7.294 6.601 -0.216) 9.839 2.305 ( -0.157 -2.772 -5.558) 6.213 2.621 ( -1.824 -0.155 7.707) 7.922 2.803 ( -3.557 -4.838 -8.576) 10.469 3.125 ( -0.033 0.623 4.427) 4.471 3.238 ( 0.076 -3.084 2.639) 4.059 3.266 ( -1.227 -2.331 -4.008) 4.796 3.300 ( 2.859 -1.165 -1.220) 3.319 3.428 ( -1.420 -1.848 -2.268) 3.252 3.437 ( -3.702 -1.126 -3.463) 5.193 3.651 ( -3.556 3.293 2.582) 5.491 3.712 ( -4.468 4.699 -3.173) 7.219 3.838 ( 0.545 1.678 -0.954) 2.006 3.861 ( 1.279 1.116 -2.893) 3.354 4.145 ( 1.696 -11.149 2.333) 11.516 4.199 ( 2.018 -10.607 -2.242) 11.028 4.703 ( 0.726 -2.753 2.401) 3.725 4.750 ( 0.813 -4.541 -1.684) 4.911 4.905 ( 3.179 -1.416 2.657) 4.378 4.987 ( 2.538 -2.936 -4.352) 5.831 5.198 ( 1.509 5.440 1.617) 5.873 5.254 ( -0.333 5.786 -4.225) 7.172 5.553 ( 1.555 4.121 1.382) 4.616 5.590 ( 0.555 4.740 -1.956) 5.158 5.798 ( 2.586 -2.052 1.447) 3.604 5.815 ( 2.989 -1.496 -0.045) 3.342 6.265 ( -3.641 -9.651 7.455) 12.727 6.367 ( -5.278 -11.833 -1.281) 13.020 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 9.473 4.964 5.089) 11.844 1.181 ( 5.598 0.921 -1.979) 6.009 1.268 ( 7.914 4.538 9.063) 12.860 1.432 ( 5.568 5.871 -4.392) 9.207 1.609 ( -4.907 2.019 7.074) 8.843 1.756 ( -4.646 1.734 -3.881) 6.297 1.783 ( -11.418 6.219 2.585) 13.256 1.846 ( -12.111 6.651 -1.701) 13.922 2.203 ( 7.417 6.106 10.223) 14.029 2.429 ( 7.218 2.370 -8.966) 11.752 2.545 ( -5.231 2.766 6.235) 8.595 2.700 ( -5.737 -0.274 -6.809) 8.907 3.131 ( 1.096 -0.202 3.410) 3.587 3.226 ( -0.634 -1.901 3.944) 4.424 3.267 ( 0.007 -1.464 -6.372) 6.538 3.308 ( -1.735 -1.029 -0.068) 2.018 3.373 ( -2.184 -0.286 -1.736) 2.805 3.411 ( 0.296 0.918 -6.328) 6.401 3.575 ( -3.073 2.856 1.640) 4.504 3.608 ( -4.214 3.418 -1.495) 5.628 3.855 ( 0.993 0.917 -0.364) 1.400 3.879 ( 0.260 1.193 -2.002) 2.345 4.188 ( 2.135 -11.473 2.578) 11.951 4.232 ( 0.706 -10.224 -0.912) 10.289 4.732 ( 1.873 -5.219 0.748) 5.595 4.770 ( 0.747 -5.345 -2.279) 5.858 4.965 ( 2.040 -0.547 1.016) 2.344 5.019 ( 0.079 -1.686 -3.628) 4.002 5.235 ( 1.565 3.159 0.393) 3.547 5.251 ( 0.148 3.622 -1.552) 3.943 5.589 ( 1.475 4.398 0.062) 4.639 5.604 ( 0.584 4.710 -1.215) 4.899 5.887 ( 5.614 -3.445 2.194) 6.942 5.907 ( 5.619 -2.966 0.486) 6.372 6.160 ( -5.951 -7.380 5.434) 10.927 6.222 ( -7.752 -8.689 0.126) 11.645 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.311 ( -3.549 -0.252 4.682) 5.880 1.311 ( 3.549 -0.252 4.682) 5.880 1.377 ( -5.091 -0.118 4.345) 6.695 1.377 ( 5.091 -0.118 4.345) 6.695 1.583 ( -1.460 5.316 1.282) 5.660 1.583 ( 1.460 5.316 1.282) 5.660 1.682 ( -4.264 6.274 -4.510) 8.825 1.682 ( 4.264 6.274 -4.510) 8.825 2.394 ( -8.603 5.427 7.319) 12.531 2.394 ( 8.603 5.427 7.319) 12.531 2.573 ( -6.136 2.529 -6.223) 9.098 2.573 ( 6.136 2.529 -6.223) 9.098 3.184 ( -3.536 -0.562 2.149) 4.176 3.184 ( 3.536 -0.562 2.149) 4.176 3.265 ( -1.553 -1.775 -3.401) 4.139 3.265 ( 1.553 -1.775 -3.401) 4.139 3.390 ( -2.233 0.192 -2.925) 3.685 3.390 ( 2.233 0.192 -2.925) 3.685 3.550 ( -1.024 3.561 -0.388) 3.725 3.550 ( 1.024 3.561 -0.388) 3.725 3.874 ( -0.690 1.308 -0.603) 1.597 3.874 ( 0.690 1.308 -0.603) 1.597 4.226 ( -1.170 -11.179 1.198) 11.304 4.226 ( 1.170 -11.179 1.198) 11.304 4.768 ( -1.100 -6.110 -1.342) 6.352 4.768 ( 1.100 -6.110 -1.342) 6.352 4.999 ( -1.443 -0.168 -1.802) 2.315 4.999 ( 1.443 -0.168 -1.802) 2.315 5.254 ( -0.178 2.277 -0.067) 2.285 5.254 ( 0.178 2.277 -0.067) 2.285 5.608 ( -0.323 4.579 -0.641) 4.635 5.608 ( 0.323 4.579 -0.641) 4.635 6.020 ( -5.691 -4.166 3.268) 7.773 6.020 ( 5.691 -4.166 3.268) 7.773 6.055 ( -6.781 -6.601 0.948) 9.511 6.055 ( 6.781 -6.601 0.948) 9.511 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.133 ( 0.000 6.409 9.485) 11.447 1.202 ( 0.000 9.291 2.511) 9.625 1.403 ( 0.000 11.491 -2.018) 11.667 1.419 ( 0.000 7.777 -4.407) 8.938 1.808 ( 0.000 4.130 2.834) 5.009 1.865 ( 0.000 1.719 -3.183) 3.617 1.998 ( 0.000 15.344 6.956) 16.847 2.159 ( 0.000 1.972 -5.626) 5.962 2.330 ( 0.000 -2.821 5.150) 5.872 2.434 ( 0.000 1.225 -5.347) 5.485 2.648 ( 0.000 1.332 2.915) 3.205 2.724 ( 0.000 -5.074 -5.022) 7.139 3.103 ( 0.000 -7.206 1.816) 7.431 3.143 ( 0.000 -7.629 -1.416) 7.759 3.203 ( 0.000 5.586 6.748) 8.760 3.351 ( 0.000 1.487 -7.117) 7.271 3.382 ( 0.000 -0.238 3.280) 3.288 3.468 ( 0.000 3.986 -2.974) 4.973 3.786 ( 0.000 -3.676 2.929) 4.700 3.792 ( 0.000 1.023 -0.333) 1.076 3.813 ( 0.000 1.869 -1.103) 2.170 3.897 ( 0.000 -3.230 -5.601) 6.466 3.989 ( 0.000 -1.288 0.472) 1.371 4.008 ( 0.000 -1.460 -0.940) 1.736 4.656 ( 0.000 -4.070 1.036) 4.200 4.657 ( 0.000 -2.713 1.158) 2.949 4.827 ( 0.000 -2.270 1.320) 2.626 4.875 ( 0.000 -4.575 -2.474) 5.201 5.284 ( 0.000 4.277 1.942) 4.697 5.356 ( 0.000 3.463 -5.137) 6.196 5.612 ( 0.000 3.703 3.177) 4.879 5.664 ( 0.000 3.096 -1.508) 3.444 5.729 ( 0.000 -2.418 1.214) 2.705 5.764 ( 0.000 -1.295 -1.957) 2.346 6.089 ( 0.000 -11.111 5.932) 12.596 6.172 ( 0.000 -12.444 -1.357) 12.518 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.652 7.157 6.275) 9.541 1.186 ( -0.153 6.356 4.193) 7.616 1.321 ( -4.106 7.175 0.898) 8.316 1.453 ( 2.352 6.086 -6.015) 8.874 1.761 ( -3.785 4.390 2.779) 6.428 1.832 ( -2.230 1.445 -3.039) 4.037 2.076 ( 0.317 8.816 6.057) 10.701 2.153 ( -6.072 2.968 -0.453) 6.774 2.235 ( -2.086 -0.473 5.048) 5.482 2.400 ( 1.726 6.465 -9.061) 11.264 2.649 ( -0.345 1.661 2.119) 2.715 2.727 ( -0.004 -3.015 -5.048) 5.880 3.093 ( -0.945 -5.493 2.702) 6.194 3.154 ( 2.844 -5.356 -0.536) 6.087 3.258 ( 0.718 3.747 3.382) 5.098 3.330 ( -0.350 -0.340 -3.410) 3.444 3.375 ( -0.933 -1.065 1.550) 2.100 3.464 ( 0.118 5.866 -3.728) 6.952 3.708 ( -5.011 1.908 4.065) 6.729 3.784 ( -3.427 1.423 -2.641) 4.555 3.830 ( 1.918 -3.503 -1.673) 4.330 3.852 ( -2.475 -2.214 -3.751) 5.010 4.008 ( 1.013 -2.072 1.648) 2.834 4.041 ( 2.524 -3.588 -1.168) 4.540 4.636 ( -0.735 -3.590 2.092) 4.220 4.672 ( 0.556 -3.676 -0.918) 3.830 4.862 ( 2.892 -2.907 1.882) 4.511 4.914 ( 2.869 -4.430 -2.285) 5.752 5.288 ( 0.292 3.895 1.435) 4.161 5.344 ( -1.091 3.586 -4.014) 5.492 5.623 ( 1.011 2.783 2.360) 3.786 5.662 ( 0.033 2.271 -0.943) 2.460 5.752 ( 2.063 -2.461 1.100) 3.395 5.782 ( 1.818 -1.808 -1.699) 3.076 6.070 ( -1.862 -10.030 5.228) 11.463 6.141 ( -2.833 -11.034 -1.072) 11.442 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.262 3.264 2.207) 4.543 1.193 ( 3.140 1.764 2.011) 4.125 1.307 ( 1.293 0.072 9.457) 9.546 1.504 ( 0.292 1.007 -5.108) 5.214 1.686 ( -1.976 4.158 1.479) 4.835 1.749 ( -5.897 1.181 -3.248) 6.836 1.881 ( -11.034 3.179 3.784) 12.090 1.942 ( -9.831 2.953 -1.517) 10.376 2.363 ( 8.485 9.646 6.102) 14.222 2.528 ( 7.008 6.804 -8.321) 12.831 2.620 ( -2.396 4.020 2.768) 5.437 2.714 ( -1.342 1.649 -4.989) 5.423 3.103 ( 1.949 -3.244 1.978) 4.270 3.192 ( -0.822 -3.522 -4.824) 6.030 3.230 ( 0.075 0.330 3.968) 3.983 3.331 ( -2.065 -0.501 -4.298) 4.794 3.362 ( 0.503 2.935 3.711) 4.758 3.455 ( -1.848 3.727 -3.739) 5.594 3.615 ( -2.585 1.203 2.681) 3.914 3.664 ( -5.108 2.118 -2.313) 5.994 3.853 ( 1.857 -2.404 0.150) 3.041 3.884 ( 2.289 -1.112 -2.621) 3.654 4.015 ( -0.090 -5.242 3.475) 6.290 4.069 ( -0.465 -5.172 -1.232) 5.337 4.639 ( 1.082 -3.865 1.173) 4.181 4.679 ( 0.064 -3.995 -2.215) 4.568 4.926 ( 2.589 -3.418 1.792) 4.648 4.964 ( 1.318 -4.094 -1.330) 4.502 5.293 ( 0.177 2.952 0.453) 2.992 5.317 ( -1.200 3.279 -1.983) 4.015 5.649 ( 1.202 1.504 1.115) 2.225 5.667 ( 0.322 1.429 -0.312) 1.497 5.814 ( 3.689 -3.872 1.510) 5.557 5.842 ( 3.638 -3.594 -1.078) 5.226 6.011 ( -3.499 -7.427 3.627) 8.976 6.058 ( -4.664 -7.764 -0.571) 9.075 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.254 ( -4.211 -3.706 8.361) 10.068 1.254 ( 4.211 -3.706 8.361) 10.068 1.379 ( -9.900 -1.055 -2.855) 10.358 1.379 ( 9.900 -1.055 -2.855) 10.358 1.674 ( -1.981 4.516 1.925) 5.294 1.674 ( 1.981 4.516 1.925) 5.294 1.793 ( -3.810 5.054 -2.754) 6.902 1.793 ( 3.810 5.054 -2.754) 6.902 2.521 ( -5.900 6.404 2.472) 9.051 2.521 ( 5.900 6.404 2.472) 9.051 2.660 ( -4.009 5.969 -4.161) 8.307 2.660 ( 4.009 5.969 -4.161) 8.307 3.159 ( -2.268 -2.484 0.894) 3.481 3.159 ( 2.268 -2.484 0.894) 3.481 3.258 ( -3.041 1.184 -3.257) 4.611 3.258 ( 3.041 1.184 -3.257) 4.611 3.396 ( -2.715 0.838 -0.242) 2.851 3.396 ( 2.715 0.838 -0.242) 2.851 3.604 ( -1.033 1.945 0.116) 2.205 3.604 ( 1.033 1.945 0.116) 2.205 3.896 ( -1.428 0.682 -0.123) 1.588 3.896 ( 1.428 0.682 -0.123) 1.588 4.033 ( -2.017 -7.869 1.028) 8.188 4.033 ( 2.017 -7.869 1.028) 8.188 4.668 ( -1.190 -3.944 -1.106) 4.266 4.668 ( 1.190 -3.944 -1.106) 4.266 4.965 ( -1.049 -3.603 0.288) 3.763 4.965 ( 1.049 -3.603 0.288) 3.763 5.299 ( -0.502 2.606 -0.505) 2.702 5.299 ( 0.502 2.606 -0.505) 2.702 5.667 ( -0.424 1.146 0.272) 1.252 5.667 ( 0.424 1.146 0.272) 1.252 5.895 ( -2.187 -7.062 1.555) 7.554 5.895 ( 2.187 -7.062 1.555) 7.554 5.963 ( -2.563 -3.774 0.212) 4.567 5.963 ( 2.563 -3.774 0.212) 4.567 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.239 ( 0.000 4.789 6.591) 8.147 1.342 ( 0.000 4.520 -2.737) 5.284 1.557 ( 0.000 6.155 -0.941) 6.226 1.579 ( 0.000 6.627 -1.283) 6.750 1.905 ( 0.000 2.761 -0.498) 2.805 1.907 ( 0.000 5.720 1.111) 5.827 2.168 ( 0.000 -0.678 4.602) 4.652 2.243 ( 0.000 -3.984 1.386) 4.218 2.273 ( 0.000 10.782 3.285) 11.271 2.470 ( 0.000 2.253 -10.560) 10.797 2.639 ( 0.000 -2.000 -0.307) 2.023 2.643 ( 0.000 -3.458 -1.327) 3.704 2.985 ( 0.000 -4.379 -0.867) 4.465 3.007 ( 0.000 -5.683 -2.215) 6.099 3.217 ( 0.000 -2.304 2.935) 3.731 3.304 ( 0.000 -3.592 -5.338) 6.434 3.508 ( 0.000 9.382 7.530) 12.030 3.624 ( 0.000 0.466 5.100) 5.121 3.650 ( 0.000 1.794 -5.679) 5.956 3.717 ( 0.000 -5.307 -4.172) 6.751 3.883 ( 0.000 2.382 3.956) 4.618 3.887 ( 0.000 2.403 2.367) 3.373 4.012 ( 0.000 2.142 -1.541) 2.639 4.030 ( 0.000 0.868 -1.686) 1.897 4.597 ( 0.000 -1.798 0.516) 1.871 4.605 ( 0.000 -2.255 0.281) 2.272 4.780 ( 0.000 -2.500 -0.318) 2.520 4.784 ( 0.000 -4.335 -0.393) 4.353 5.350 ( 0.000 2.654 1.209) 2.916 5.399 ( 0.000 1.130 -3.411) 3.594 5.659 ( 0.000 0.643 3.642) 3.698 5.692 ( 0.000 -0.437 0.167) 0.468 5.694 ( 0.000 -0.646 0.038) 0.647 5.740 ( 0.000 -0.920 -3.545) 3.663 5.900 ( 0.000 -7.689 3.784) 8.570 5.959 ( 0.000 -9.183 -1.468) 9.300 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.096 3.917 6.017) 7.180 1.321 ( -2.581 5.551 -1.208) 6.240 1.435 ( -8.463 4.563 0.902) 9.656 1.520 ( -3.396 0.981 -4.815) 5.973 1.845 ( -4.441 3.812 2.151) 6.235 1.895 ( -1.840 5.512 -1.677) 6.048 2.099 ( -7.590 -2.279 4.669) 9.198 2.145 ( -7.478 -2.353 1.272) 7.942 2.381 ( 7.659 9.960 2.291) 12.771 2.515 ( 5.069 4.886 -9.116) 11.518 2.660 ( 1.317 -0.533 -0.498) 1.506 2.681 ( 3.021 -2.008 -2.265) 4.277 2.984 ( 1.228 -4.294 1.883) 4.847 3.061 ( 3.596 -3.881 -4.342) 6.845 3.239 ( 1.000 -3.464 0.586) 3.653 3.280 ( -1.306 -3.094 -3.020) 4.517 3.499 ( -0.739 8.781 7.371) 11.489 3.615 ( -1.716 7.385 0.666) 7.611 3.659 ( 1.069 -4.287 0.282) 4.428 3.730 ( 0.709 -5.046 -2.955) 5.890 3.795 ( -4.578 0.946 3.398) 5.779 3.854 ( -4.933 1.361 -1.085) 5.231 4.016 ( -0.013 1.894 -0.143) 1.900 4.040 ( 1.093 1.025 -1.323) 1.999 4.586 ( -0.504 -1.358 1.069) 1.800 4.610 ( 0.404 -2.408 -0.823) 2.577 4.797 ( 1.949 -3.633 1.296) 4.322 4.827 ( 2.577 -4.173 -1.129) 5.033 5.352 ( 0.110 2.803 1.120) 3.020 5.395 ( -0.475 1.754 -2.885) 3.409 5.650 ( -0.934 -0.162 2.886) 3.038 5.668 ( -1.493 -1.558 0.839) 2.316 5.710 ( 1.552 -1.727 0.109) 2.324 5.753 ( 1.195 -1.266 -3.153) 3.601 5.904 ( 0.103 -6.295 3.178) 7.053 5.956 ( -0.413 -7.605 -1.502) 7.763 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -3.005 1.704 3.796) 5.133 1.256 ( -1.773 2.370 1.442) 3.292 1.303 ( -3.462 -0.086 3.400) 4.853 1.457 ( -4.179 -4.933 -6.936) 9.482 1.760 ( -2.321 4.581 3.767) 6.369 1.831 ( -3.408 5.541 -2.695) 7.041 1.922 ( -6.557 1.130 3.160) 7.366 1.980 ( -6.848 1.365 -1.909) 7.239 2.528 ( 5.445 6.545 1.731) 8.688 2.619 ( 2.219 1.943 -7.313) 7.886 2.702 ( 3.286 3.835 0.527) 5.077 2.742 ( 2.192 0.413 -3.604) 4.238 3.044 ( 4.052 -1.442 2.317) 4.885 3.124 ( 1.511 -2.055 -4.636) 5.292 3.244 ( 0.893 0.182 1.215) 1.519 3.281 ( 0.542 -3.312 -1.680) 3.753 3.470 ( -2.142 5.563 4.989) 7.774 3.537 ( -5.761 3.936 -0.422) 6.990 3.629 ( -2.614 0.732 4.173) 4.978 3.682 ( -4.230 -0.160 -0.479) 4.260 3.785 ( 3.305 -2.670 1.179) 4.410 3.836 ( 4.295 -2.794 -3.405) 6.152 3.983 ( -3.326 0.825 2.137) 4.038 4.036 ( -2.207 -0.098 -2.307) 3.194 4.593 ( 1.294 -0.755 1.213) 1.927 4.624 ( 0.697 -1.486 -1.425) 2.174 4.840 ( 1.704 -5.093 1.624) 5.611 4.867 ( 0.879 -5.432 -0.635) 5.539 5.353 ( 0.014 3.260 0.716) 3.338 5.377 ( -1.062 2.958 -1.523) 3.492 5.633 ( -0.414 -3.233 1.860) 3.753 5.642 ( -0.818 -3.931 1.110) 4.166 5.758 ( 2.612 -1.528 0.411) 3.054 5.788 ( 1.915 -1.505 -2.133) 3.238 5.896 ( -0.845 -4.240 1.932) 4.735 5.934 ( -1.714 -4.976 -1.475) 5.465 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.202 ( -2.688 -1.326 6.697) 7.337 1.202 ( 2.688 -1.326 6.697) 7.337 1.331 ( -5.799 -3.564 -4.615) 8.224 1.331 ( 5.799 -3.564 -4.615) 8.224 1.768 ( -2.518 5.172 1.306) 5.899 1.768 ( 2.518 5.172 1.306) 5.899 1.877 ( -2.333 3.456 -1.594) 4.464 1.877 ( 2.333 3.456 -1.594) 4.464 2.610 ( -2.284 2.865 -2.110) 4.228 2.610 ( 2.284 2.865 -2.110) 4.228 2.758 ( -0.993 2.519 -2.619) 3.767 2.758 ( 0.993 2.519 -2.619) 3.767 3.121 ( -2.041 -0.160 1.120) 2.333 3.121 ( 2.041 -0.160 1.120) 2.333 3.277 ( -1.485 -0.143 -2.046) 2.533 3.277 ( 1.485 -0.143 -2.046) 2.533 3.440 ( -1.134 3.866 2.491) 4.737 3.440 ( 1.134 3.866 2.491) 4.737 3.619 ( -1.495 -0.457 0.641) 1.690 3.619 ( 1.495 -0.457 0.641) 1.690 3.885 ( -5.226 -1.253 3.016) 6.163 3.885 ( 5.226 -1.253 3.016) 6.163 3.949 ( -5.329 -1.449 -3.002) 6.285 3.949 ( 5.329 -1.449 -3.002) 6.285 4.624 ( -0.958 -0.468 -0.085) 1.070 4.624 ( 0.958 -0.468 -0.085) 1.070 4.866 ( -0.765 -6.191 0.527) 6.260 4.866 ( 0.765 -6.191 0.527) 6.260 5.358 ( -0.596 3.490 -0.173) 3.545 5.358 ( 0.596 3.490 -0.173) 3.545 5.632 ( -0.220 -4.735 1.289) 4.913 5.632 ( 0.220 -4.735 1.289) 4.913 5.805 ( -1.154 -1.717 0.035) 2.069 5.805 ( 1.154 -1.717 0.035) 2.069 5.894 ( -1.387 -3.392 -0.640) 3.720 5.894 ( 1.387 -3.392 -0.640) 3.720 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.321 ( 0.000 3.650 2.031) 4.177 1.371 ( 0.000 -1.101 -2.510) 2.741 1.647 ( 0.000 2.927 -0.829) 3.043 1.660 ( 0.000 1.735 -1.288) 2.161 1.976 ( 0.000 4.130 2.772) 4.974 2.003 ( 0.000 2.973 0.970) 3.127 2.141 ( 0.000 -1.815 4.426) 4.784 2.148 ( 0.000 -3.845 4.661) 6.042 2.449 ( 0.000 6.284 -2.716) 6.846 2.505 ( 0.000 0.668 -7.309) 7.340 2.584 ( 0.000 -2.393 -0.439) 2.433 2.590 ( 0.000 -2.442 -1.087) 2.673 2.939 ( 0.000 -0.843 -2.954) 3.072 2.940 ( 0.000 -1.312 -2.603) 2.915 3.193 ( 0.000 0.531 0.708) 0.885 3.236 ( 0.000 -3.326 -3.511) 4.837 3.536 ( 0.000 -2.134 0.310) 2.157 3.550 ( 0.000 -2.692 -0.904) 2.840 3.759 ( 0.000 6.789 4.265) 8.018 3.798 ( 0.000 5.664 0.968) 5.746 3.882 ( 0.000 -1.876 5.248) 5.573 3.907 ( 0.000 -1.601 3.176) 3.556 4.040 ( 0.000 0.920 -0.912) 1.296 4.048 ( 0.000 0.919 -1.628) 1.869 4.579 ( 0.000 -0.416 -0.268) 0.495 4.581 ( 0.000 -0.343 -0.842) 0.909 4.726 ( 0.000 -1.234 0.775) 1.457 4.736 ( 0.000 -1.791 -0.336) 1.822 5.389 ( 0.000 1.420 0.136) 1.427 5.406 ( 0.000 -0.331 -1.447) 1.484 5.658 ( 0.000 -0.000 1.758) 1.758 5.668 ( 0.000 -1.238 0.293) 1.273 5.686 ( 0.000 -0.209 -0.851) 0.877 5.711 ( 0.000 -2.230 -2.541) 3.381 5.818 ( 0.000 -0.951 1.510) 1.784 5.838 ( 0.000 -3.112 -0.310) 3.128 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.17 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -0.643 3.569 1.893) 4.091 1.369 ( -0.827 -0.740 -2.573) 2.802 1.498 ( -10.989 2.023 -0.181) 11.175 1.519 ( -10.051 -0.468 -1.644) 10.195 1.930 ( -3.959 4.830 4.395) 7.636 1.993 ( -1.727 2.012 -0.208) 2.659 2.047 ( -7.029 -1.112 3.305) 7.846 2.096 ( -4.844 -2.918 -0.188) 5.658 2.533 ( 5.614 5.842 -0.689) 8.132 2.582 ( 5.082 2.375 -5.848) 8.103 2.625 ( 3.479 -3.122 -0.993) 4.779 2.636 ( 3.808 -2.702 -1.933) 5.053 2.961 ( 3.625 1.680 0.116) 3.997 3.007 ( 5.058 -2.273 -3.971) 6.820 3.193 ( 0.185 -0.444 0.005) 0.481 3.223 ( -0.862 -2.736 -2.817) 4.020 3.557 ( 1.408 -0.236 2.440) 2.827 3.590 ( 2.973 -3.532 -0.587) 4.654 3.722 ( -3.570 5.753 4.819) 8.310 3.768 ( -2.435 5.180 0.391) 5.737 3.800 ( -5.901 -1.337 5.051) 7.882 3.847 ( -4.701 -2.285 1.000) 5.322 4.050 ( -0.020 1.159 -1.195) 1.665 4.056 ( 0.326 0.538 -1.304) 1.447 4.577 ( 0.170 0.112 -0.143) 0.249 4.584 ( 0.665 -0.554 -0.771) 1.159 4.743 ( 1.202 -1.144 1.243) 2.073 4.761 ( 1.494 -2.547 -0.406) 2.981 5.396 ( 0.687 1.724 0.305) 1.881 5.413 ( 0.619 0.086 -1.225) 1.375 5.625 ( -3.252 -1.595 1.421) 3.891 5.627 ( -3.326 -1.686 1.891) 4.181 5.696 ( 1.839 0.389 -1.165) 2.211 5.721 ( 1.484 -1.915 -2.773) 3.682 5.840 ( 1.201 -0.699 1.131) 1.792 5.859 ( 1.139 -2.627 -0.551) 2.916 ======================= Grid point 191 (71/72) ======================= q-point: ( 0.33 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -5.241 3.724 1.607) 6.628 1.286 ( -5.863 1.077 0.805) 6.015 1.301 ( -5.492 -0.349 -0.510) 5.527 1.352 ( -5.297 -5.388 -2.886) 8.088 1.853 ( -1.975 4.482 3.736) 6.160 1.914 ( -3.487 -1.029 1.874) 4.090 1.935 ( -3.529 3.644 -1.888) 5.413 1.988 ( -4.642 -1.033 -2.737) 5.487 2.624 ( 2.853 4.139 -1.394) 5.217 2.648 ( 1.637 1.941 -4.293) 4.988 2.705 ( 2.764 -2.911 -2.908) 4.957 2.712 ( 2.450 -3.221 -2.838) 4.943 3.080 ( 6.057 4.481 2.653) 7.988 3.136 ( 5.436 1.598 -2.175) 6.069 3.204 ( 1.058 -2.940 0.134) 3.127 3.229 ( 1.874 -2.458 -1.879) 3.617 3.539 ( -3.177 1.898 4.199) 5.597 3.566 ( -4.406 -0.770 2.263) 5.013 3.664 ( -4.583 2.132 4.793) 6.965 3.682 ( -3.839 0.195 3.382) 5.120 3.769 ( 3.670 0.834 -0.335) 3.778 3.798 ( 2.942 -1.642 -2.755) 4.352 4.008 ( -4.032 1.316 0.033) 4.241 4.029 ( -3.376 -0.751 -1.638) 3.827 4.603 ( 2.378 1.433 0.501) 2.821 4.620 ( 2.504 0.299 -0.975) 2.704 4.754 ( -0.489 -2.661 1.343) 3.021 4.772 ( -0.681 -3.868 -0.400) 3.948 5.415 ( 1.003 2.924 0.628) 3.154 5.428 ( 0.675 1.912 -0.552) 2.102 5.556 ( -2.729 -3.455 1.541) 4.665 5.558 ( -2.589 -3.491 1.148) 4.495 5.750 ( 2.884 0.464 -0.556) 2.974 5.767 ( 2.583 -1.077 -1.984) 3.430 5.848 ( -0.564 -0.641 0.606) 1.047 5.865 ( -0.686 -2.210 -0.926) 2.493 ======================= Grid point 192 (72/72) ======================= q-point: (-0.50 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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| 1.206 ( -1.359 1.669 2.500) 3.299 1.206 ( 1.359 1.669 2.500) 3.299 1.259 ( -2.168 -3.500 -1.998) 4.576 1.259 ( 2.168 -3.500 -1.998) 4.576 1.863 ( -2.426 4.184 -0.109) 4.838 1.863 ( 2.426 4.184 -0.109) 4.838 1.911 ( -2.197 -0.370 -1.019) 2.450 1.911 ( 2.197 -0.370 -1.019) 2.450 2.660 ( -0.575 3.128 -3.304) 4.586 2.660 ( 0.575 3.128 -3.304) 4.586 2.735 ( -0.196 -3.851 -3.213) 5.019 2.735 ( 0.196 -3.851 -3.213) 5.019 3.169 ( -1.920 4.223 1.461) 4.863 3.169 ( 1.920 4.223 1.461) 4.863 3.245 ( -1.523 -3.032 -0.156) 3.397 3.245 ( 1.523 -3.032 -0.156) 3.397 3.525 ( -2.108 4.231 3.213) 5.715 3.525 ( 2.108 4.231 3.212) 5.715 3.590 ( -2.139 -2.441 2.117) 3.875 3.590 ( 2.139 -2.441 2.117) 3.875 3.887 ( -5.094 1.365 0.530) 5.300 3.887 ( 5.094 1.365 0.530) 5.300 3.922 ( -5.042 -1.808 -1.694) 5.618 3.922 ( 5.042 -1.808 -1.694) 5.618 4.652 ( -0.890 3.325 0.166) 3.446 4.652 ( 0.890 3.325 0.166) 3.446 4.745 ( -0.859 -5.907 0.130) 5.971 4.745 ( 0.859 -5.907 0.130) 5.971 5.433 ( -0.409 4.287 0.462) 4.332 5.433 ( 0.409 4.287 0.462) 4.332 5.526 ( -0.155 -5.394 1.008) 5.489 5.526 ( 0.155 -5.394 1.008) 5.489 5.803 ( -1.161 0.965 -0.497) 1.590 5.803 ( 1.161 0.965 -0.497) 1.590 5.836 ( -1.184 -2.436 -0.826) 2.832 5.836 ( 1.184 -2.436 -0.826) 2.832 =================== 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 3/11880 10.0 99.543 78.870 69.832 0.000 0.000 -0.000 3/11880 20.0 22.418 18.475 18.798 0.000 0.000 -0.000 3/11880 30.0 10.128 8.627 8.539 0.000 0.000 -0.000 3/11880 40.0 6.121 5.341 5.141 0.000 0.000 -0.000 3/11880 50.0 4.318 3.847 3.620 0.000 0.000 -0.000 3/11880 60.0 3.333 3.025 2.793 0.000 0.000 -0.000 3/11880 70.0 2.721 2.510 2.282 0.000 0.000 -0.000 3/11880 80.0 2.305 2.156 1.936 0.000 0.000 -0.000 3/11880 90.0 2.004 1.896 1.685 0.000 0.000 -0.000 3/11880 100.0 1.776 1.697 1.496 0.000 0.000 -0.000 3/11880 110.0 1.597 1.538 1.346 0.000 0.000 -0.000 3/11880 120.0 1.452 1.407 1.225 0.000 0.000 -0.000 3/11880 130.0 1.332 1.298 1.125 0.000 0.000 -0.000 3/11880 140.0 1.231 1.206 1.041 0.000 0.000 -0.000 3/11880 150.0 1.144 1.126 0.969 0.000 0.000 -0.000 3/11880 160.0 1.070 1.056 0.906 0.000 0.000 -0.000 3/11880 170.0 1.004 0.994 0.851 0.000 0.000 -0.000 3/11880 180.0 0.947 0.940 0.803 0.000 0.000 -0.000 3/11880 190.0 0.896 0.891 0.760 0.000 0.000 -0.000 3/11880 200.0 0.850 0.847 0.721 0.000 0.000 -0.000 3/11880 210.0 0.808 0.807 0.686 0.000 0.000 -0.000 3/11880 220.0 0.771 0.771 0.655 0.000 0.000 -0.000 3/11880 230.0 0.737 0.738 0.626 0.000 0.000 -0.000 3/11880 240.0 0.706 0.708 0.600 0.000 0.000 -0.000 3/11880 250.0 0.677 0.680 0.576 0.000 0.000 -0.000 3/11880 260.0 0.651 0.654 0.553 0.000 0.000 -0.000 3/11880 270.0 0.627 0.630 0.533 0.000 0.000 -0.000 3/11880 280.0 0.604 0.608 0.514 0.000 0.000 -0.000 3/11880 290.0 0.583 0.587 0.496 0.000 0.000 -0.000 3/11880 300.0 0.563 0.568 0.479 0.000 0.000 -0.000 3/11880 310.0 0.545 0.550 0.464 0.000 0.000 -0.000 3/11880 320.0 0.528 0.533 0.449 0.000 0.000 -0.000 3/11880 330.0 0.512 0.517 0.436 0.000 0.000 -0.000 3/11880 340.0 0.497 0.502 0.423 0.000 0.000 -0.000 3/11880 350.0 0.482 0.488 0.411 0.000 0.000 -0.000 3/11880 360.0 0.469 0.474 0.399 0.000 0.000 -0.000 3/11880 370.0 0.456 0.462 0.389 0.000 0.000 -0.000 3/11880 380.0 0.444 0.450 0.378 0.000 0.000 -0.000 3/11880 390.0 0.433 0.438 0.369 0.000 0.000 -0.000 3/11880 400.0 0.422 0.427 0.359 0.000 0.000 -0.000 3/11880 410.0 0.412 0.417 0.351 0.000 0.000 -0.000 3/11880 420.0 0.402 0.407 0.342 0.000 0.000 -0.000 3/11880 430.0 0.393 0.398 0.334 0.000 0.000 -0.000 3/11880 440.0 0.384 0.389 0.327 0.000 0.000 -0.000 3/11880 450.0 0.375 0.380 0.320 0.000 0.000 -0.000 3/11880 460.0 0.367 0.372 0.313 0.000 0.000 -0.000 3/11880 470.0 0.359 0.364 0.306 0.000 0.000 -0.000 3/11880 480.0 0.352 0.357 0.300 0.000 0.000 -0.000 3/11880 490.0 0.344 0.350 0.293 0.000 0.000 -0.000 3/11880 500.0 0.337 0.343 0.288 0.000 0.000 -0.000 3/11880 510.0 0.331 0.336 0.282 0.000 0.000 -0.000 3/11880 520.0 0.325 0.330 0.277 0.000 0.000 -0.000 3/11880 530.0 0.318 0.323 0.271 0.000 0.000 -0.000 3/11880 540.0 0.312 0.317 0.266 0.000 0.000 -0.000 3/11880 550.0 0.307 0.312 0.262 0.000 0.000 -0.000 3/11880 560.0 0.301 0.306 0.257 0.000 0.000 -0.000 3/11880 570.0 0.296 0.301 0.252 0.000 0.000 -0.000 3/11880 580.0 0.291 0.296 0.248 0.000 0.000 -0.000 3/11880 590.0 0.286 0.291 0.244 0.000 0.000 -0.000 3/11880 600.0 0.281 0.286 0.240 0.000 0.000 -0.000 3/11880 610.0 0.277 0.281 0.236 0.000 0.000 -0.000 3/11880 620.0 0.272 0.277 0.232 0.000 0.000 -0.000 3/11880 630.0 0.268 0.272 0.228 0.000 0.000 -0.000 3/11880 640.0 0.264 0.268 0.225 0.000 0.000 -0.000 3/11880 650.0 0.260 0.264 0.221 0.000 0.000 -0.000 3/11880 660.0 0.256 0.260 0.218 0.000 0.000 -0.000 3/11880 670.0 0.252 0.256 0.215 0.000 0.000 -0.000 3/11880 680.0 0.248 0.252 0.212 0.000 0.000 -0.000 3/11880 690.0 0.245 0.249 0.209 0.000 0.000 -0.000 3/11880 700.0 0.241 0.245 0.206 0.000 0.000 -0.000 3/11880 710.0 0.238 0.242 0.203 0.000 0.000 -0.000 3/11880 720.0 0.234 0.239 0.200 0.000 0.000 -0.000 3/11880 730.0 0.231 0.235 0.197 0.000 0.000 -0.000 3/11880 740.0 0.228 0.232 0.194 0.000 0.000 -0.000 3/11880 750.0 0.225 0.229 0.192 0.000 0.000 -0.000 3/11880 760.0 0.222 0.226 0.189 0.000 0.000 -0.000 3/11880 770.0 0.219 0.223 0.187 0.000 0.000 -0.000 3/11880 780.0 0.216 0.220 0.185 0.000 0.000 -0.000 3/11880 790.0 0.214 0.218 0.182 0.000 0.000 -0.000 3/11880 800.0 0.211 0.215 0.180 0.000 0.000 -0.000 3/11880 810.0 0.208 0.212 0.178 0.000 0.000 -0.000 3/11880 820.0 0.206 0.210 0.176 0.000 0.000 -0.000 3/11880 830.0 0.203 0.207 0.173 0.000 0.000 -0.000 3/11880 840.0 0.201 0.205 0.171 0.000 0.000 -0.000 3/11880 850.0 0.199 0.202 0.169 0.000 0.000 -0.000 3/11880 860.0 0.196 0.200 0.167 0.000 0.000 -0.000 3/11880 870.0 0.194 0.198 0.165 0.000 0.000 -0.000 3/11880 880.0 0.192 0.195 0.164 0.000 0.000 -0.000 3/11880 890.0 0.190 0.193 0.162 0.000 0.000 -0.000 3/11880 900.0 0.188 0.191 0.160 0.000 0.000 -0.000 3/11880 910.0 0.185 0.189 0.158 0.000 0.000 -0.000 3/11880 920.0 0.183 0.187 0.156 0.000 0.000 -0.000 3/11880 930.0 0.182 0.185 0.155 0.000 0.000 -0.000 3/11880 940.0 0.180 0.183 0.153 0.000 0.000 -0.000 3/11880 950.0 0.178 0.181 0.152 0.000 0.000 -0.000 3/11880 960.0 0.176 0.179 0.150 0.000 0.000 -0.000 3/11880 970.0 0.174 0.177 0.148 0.000 0.000 -0.000 3/11880 980.0 0.172 0.176 0.147 0.000 0.000 -0.000 3/11880 990.0 0.171 0.174 0.145 0.000 0.000 -0.000 3/11880 1000.0 0.169 0.172 0.144 0.000 0.000 -0.000 3/11880 Thermal conductivity related properties were written into "kappa-m6115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|