----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:05:18]------------------------- 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: [1 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.853417280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.126139700000000 Atomic positions (fractional): *1 S 0.79420600748974 0.25000000000000 0.25717008913682 32.065 2 S 0.20579399251026 0.75000000000000 0.74282991086318 32.065 3 S 0.70579399251026 0.75000000000000 0.75717008913682 32.065 4 S 0.29420600748974 0.25000000000000 0.24282991086318 32.065 *5 S 0.95739186206749 0.25000000000000 0.74672732482051 32.065 6 S 0.45739186206749 0.25000000000000 0.75327267517949 32.065 7 S 0.54260813793251 0.75000000000000 0.24672732482051 32.065 8 S 0.04260813793251 0.75000000000000 0.25327267517949 32.065 *9 Cu 0.95739413841735 0.25000000000000 0.12818091390353 63.546 10 Cu 0.54260586158265 0.75000000000000 0.62818091390353 63.546 11 Cu 0.04260586158265 0.75000000000000 0.87181908609647 63.546 12 Cu 0.45739413841735 0.25000000000000 0.37181908609648 63.546 *13 Tm 0.13235895868115 0.25000000000000 0.50497473981909 168.934 14 Tm 0.86764104131885 0.75000000000000 0.49502526018091 168.934 15 Tm 0.36764104131885 0.75000000000000 0.00497473981909 168.934 16 Tm 0.63235895868115 0.25000000000000 0.99502526018091 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.853417280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.126139700000000 Atomic positions (fractional): *1 S 0.79420600748974 0.25000000000000 0.25717008913682 32.065 > 1 2 S 0.20579399251026 0.75000000000000 0.74282991086318 32.065 > 2 3 S 0.70579399251026 0.75000000000000 0.75717008913682 32.065 > 3 4 S 0.29420600748974 0.25000000000000 0.24282991086318 32.065 > 4 *5 S 0.95739186206749 0.25000000000000 0.74672732482051 32.065 > 5 6 S 0.45739186206749 0.25000000000000 0.75327267517949 32.065 > 6 7 S 0.54260813793251 0.75000000000000 0.24672732482051 32.065 > 7 8 S 0.04260813793251 0.75000000000000 0.25327267517949 32.065 > 8 *9 Cu 0.95739413841735 0.25000000000000 0.12818091390353 63.546 > 9 10 Cu 0.54260586158265 0.75000000000000 0.62818091390353 63.546 > 10 11 Cu 0.04260586158265 0.75000000000000 0.87181908609647 63.546 > 11 12 Cu 0.45739413841735 0.25000000000000 0.37181908609648 63.546 > 12 *13 Tm 0.13235895868115 0.25000000000000 0.50497473981909 168.934 > 13 14 Tm 0.86764104131885 0.75000000000000 0.49502526018091 168.934 > 14 15 Tm 0.36764104131885 0.75000000000000 0.00497473981909 168.934 > 15 16 Tm 0.63235895868115 0.25000000000000 0.99502526018091 168.934 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.413669120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.252279400000001 Atomic positions (fractional): *1 S 0.79420600748974 0.06250000000000 0.12858504456841 32.065 > 1 2 S 0.79420600748974 0.31250000000000 0.12858504456841 32.065 > 1 3 S 0.79420600748974 0.56250000000000 0.12858504456841 32.065 > 1 4 S 0.79420600748974 0.81250000000000 0.12858504456841 32.065 > 1 5 S 0.79420600748974 0.06250000000000 0.62858504456841 32.065 > 1 6 S 0.79420600748974 0.31250000000000 0.62858504456841 32.065 > 1 7 S 0.79420600748974 0.56250000000000 0.62858504456841 32.065 > 1 8 S 0.79420600748974 0.81250000000000 0.62858504456841 32.065 > 1 9 S 0.20579399251026 0.18750000000000 0.37141495543159 32.065 > 2 10 S 0.20579399251026 0.43750000000000 0.37141495543159 32.065 > 2 11 S 0.20579399251026 0.68750000000000 0.37141495543159 32.065 > 2 12 S 0.20579399251026 0.93750000000000 0.37141495543159 32.065 > 2 13 S 0.20579399251026 0.18750000000000 0.87141495543159 32.065 > 2 14 S 0.20579399251026 0.43750000000000 0.87141495543159 32.065 > 2 15 S 0.20579399251026 0.68750000000000 0.87141495543159 32.065 > 2 16 S 0.20579399251026 0.93750000000000 0.87141495543159 32.065 > 2 17 S 0.70579399251026 0.18750000000000 0.37858504456841 32.065 > 3 18 S 0.70579399251026 0.43750000000000 0.37858504456841 32.065 > 3 19 S 0.70579399251026 0.68750000000000 0.37858504456841 32.065 > 3 20 S 0.70579399251026 0.93750000000000 0.37858504456841 32.065 > 3 21 S 0.70579399251026 0.18750000000000 0.87858504456841 32.065 > 3 22 S 0.70579399251026 0.43750000000000 0.87858504456841 32.065 > 3 23 S 0.70579399251026 0.68750000000000 0.87858504456841 32.065 > 3 24 S 0.70579399251026 0.93750000000000 0.87858504456841 32.065 > 3 25 S 0.29420600748974 0.06250000000000 0.12141495543159 32.065 > 4 26 S 0.29420600748974 0.31250000000000 0.12141495543159 32.065 > 4 27 S 0.29420600748974 0.56250000000000 0.12141495543159 32.065 > 4 28 S 0.29420600748974 0.81250000000000 0.12141495543159 32.065 > 4 29 S 0.29420600748974 0.06250000000000 0.62141495543159 32.065 > 4 30 S 0.29420600748974 0.31250000000000 0.62141495543159 32.065 > 4 31 S 0.29420600748974 0.56250000000000 0.62141495543159 32.065 > 4 32 S 0.29420600748974 0.81250000000000 0.62141495543159 32.065 > 4 *33 S 0.95739186206749 0.06250000000000 0.37336366241026 32.065 > 5 34 S 0.95739186206749 0.31250000000000 0.37336366241026 32.065 > 5 35 S 0.95739186206749 0.56250000000000 0.37336366241026 32.065 > 5 36 S 0.95739186206749 0.81250000000000 0.37336366241026 32.065 > 5 37 S 0.95739186206749 0.06250000000000 0.87336366241026 32.065 > 5 38 S 0.95739186206749 0.31250000000000 0.87336366241026 32.065 > 5 39 S 0.95739186206749 0.56250000000000 0.87336366241026 32.065 > 5 40 S 0.95739186206749 0.81250000000000 0.87336366241026 32.065 > 5 41 S 0.45739186206749 0.06250000000000 0.37663633758974 32.065 > 6 42 S 0.45739186206749 0.31250000000000 0.37663633758974 32.065 > 6 43 S 0.45739186206749 0.56250000000000 0.37663633758974 32.065 > 6 44 S 0.45739186206749 0.81250000000000 0.37663633758974 32.065 > 6 45 S 0.45739186206749 0.06250000000000 0.87663633758974 32.065 > 6 46 S 0.45739186206749 0.31250000000000 0.87663633758974 32.065 > 6 47 S 0.45739186206749 0.56250000000000 0.87663633758974 32.065 > 6 48 S 0.45739186206749 0.81250000000000 0.87663633758974 32.065 > 6 49 S 0.54260813793251 0.18750000000000 0.12336366241026 32.065 > 7 50 S 0.54260813793251 0.43750000000000 0.12336366241026 32.065 > 7 51 S 0.54260813793251 0.68750000000000 0.12336366241026 32.065 > 7 52 S 0.54260813793251 0.93750000000000 0.12336366241026 32.065 > 7 53 S 0.54260813793251 0.18750000000000 0.62336366241026 32.065 > 7 54 S 0.54260813793251 0.43750000000000 0.62336366241026 32.065 > 7 55 S 0.54260813793251 0.68750000000000 0.62336366241026 32.065 > 7 56 S 0.54260813793251 0.93750000000000 0.62336366241026 32.065 > 7 57 S 0.04260813793251 0.18750000000000 0.12663633758974 32.065 > 8 58 S 0.04260813793251 0.43750000000000 0.12663633758974 32.065 > 8 59 S 0.04260813793251 0.68750000000000 0.12663633758974 32.065 > 8 60 S 0.04260813793251 0.93750000000000 0.12663633758974 32.065 > 8 61 S 0.04260813793251 0.18750000000000 0.62663633758974 32.065 > 8 62 S 0.04260813793251 0.43750000000000 0.62663633758974 32.065 > 8 63 S 0.04260813793251 0.68750000000000 0.62663633758974 32.065 > 8 64 S 0.04260813793251 0.93750000000000 0.62663633758974 32.065 > 8 *65 Cu 0.95739413841735 0.06250000000000 0.06409045695176 63.546 > 9 66 Cu 0.95739413841735 0.31250000000000 0.06409045695176 63.546 > 9 67 Cu 0.95739413841735 0.56250000000000 0.06409045695176 63.546 > 9 68 Cu 0.95739413841735 0.81250000000000 0.06409045695176 63.546 > 9 69 Cu 0.95739413841735 0.06250000000000 0.56409045695176 63.546 > 9 70 Cu 0.95739413841735 0.31250000000000 0.56409045695176 63.546 > 9 71 Cu 0.95739413841735 0.56250000000000 0.56409045695176 63.546 > 9 72 Cu 0.95739413841735 0.81250000000000 0.56409045695176 63.546 > 9 73 Cu 0.54260586158265 0.18750000000000 0.31409045695176 63.546 > 10 74 Cu 0.54260586158265 0.43750000000000 0.31409045695176 63.546 > 10 75 Cu 0.54260586158265 0.68750000000000 0.31409045695176 63.546 > 10 76 Cu 0.54260586158265 0.93750000000000 0.31409045695176 63.546 > 10 77 Cu 0.54260586158265 0.18750000000000 0.81409045695176 63.546 > 10 78 Cu 0.54260586158265 0.43750000000000 0.81409045695176 63.546 > 10 79 Cu 0.54260586158265 0.68750000000000 0.81409045695176 63.546 > 10 80 Cu 0.54260586158265 0.93750000000000 0.81409045695176 63.546 > 10 81 Cu 0.04260586158265 0.18750000000000 0.43590954304824 63.546 > 11 82 Cu 0.04260586158265 0.43750000000000 0.43590954304824 63.546 > 11 83 Cu 0.04260586158265 0.68750000000000 0.43590954304824 63.546 > 11 84 Cu 0.04260586158265 0.93750000000000 0.43590954304824 63.546 > 11 85 Cu 0.04260586158265 0.18750000000000 0.93590954304824 63.546 > 11 86 Cu 0.04260586158265 0.43750000000000 0.93590954304824 63.546 > 11 87 Cu 0.04260586158265 0.68750000000000 0.93590954304824 63.546 > 11 88 Cu 0.04260586158265 0.93750000000000 0.93590954304824 63.546 > 11 89 Cu 0.45739413841735 0.06250000000000 0.18590954304824 63.546 > 12 90 Cu 0.45739413841735 0.31250000000000 0.18590954304824 63.546 > 12 91 Cu 0.45739413841735 0.56250000000000 0.18590954304824 63.546 > 12 92 Cu 0.45739413841735 0.81250000000000 0.18590954304824 63.546 > 12 93 Cu 0.45739413841735 0.06250000000000 0.68590954304824 63.546 > 12 94 Cu 0.45739413841735 0.31250000000000 0.68590954304824 63.546 > 12 95 Cu 0.45739413841735 0.56250000000000 0.68590954304824 63.546 > 12 96 Cu 0.45739413841735 0.81250000000000 0.68590954304824 63.546 > 12 *97 Tm 0.13235895868115 0.06250000000000 0.25248736990954 168.934 > 13 98 Tm 0.13235895868115 0.31250000000000 0.25248736990954 168.934 > 13 99 Tm 0.13235895868115 0.56250000000000 0.25248736990954 168.934 > 13 100 Tm 0.13235895868115 0.81250000000000 0.25248736990954 168.934 > 13 101 Tm 0.13235895868115 0.06250000000000 0.75248736990954 168.934 > 13 102 Tm 0.13235895868115 0.31250000000000 0.75248736990954 168.934 > 13 103 Tm 0.13235895868115 0.56250000000000 0.75248736990954 168.934 > 13 104 Tm 0.13235895868115 0.81250000000000 0.75248736990954 168.934 > 13 105 Tm 0.86764104131885 0.18750000000000 0.24751263009046 168.934 > 14 106 Tm 0.86764104131885 0.43750000000000 0.24751263009046 168.934 > 14 107 Tm 0.86764104131885 0.68750000000000 0.24751263009046 168.934 > 14 108 Tm 0.86764104131885 0.93750000000000 0.24751263009046 168.934 > 14 109 Tm 0.86764104131885 0.18750000000000 0.74751263009046 168.934 > 14 110 Tm 0.86764104131885 0.43750000000000 0.74751263009046 168.934 > 14 111 Tm 0.86764104131885 0.68750000000000 0.74751263009046 168.934 > 14 112 Tm 0.86764104131885 0.93750000000000 0.74751263009046 168.934 > 14 113 Tm 0.36764104131885 0.18750000000000 0.00248736990954 168.934 > 15 114 Tm 0.36764104131885 0.43750000000000 0.00248736990954 168.934 > 15 115 Tm 0.36764104131885 0.68750000000000 0.00248736990954 168.934 > 15 116 Tm 0.36764104131885 0.93750000000000 0.00248736990954 168.934 > 15 117 Tm 0.36764104131885 0.18750000000000 0.50248736990954 168.934 > 15 118 Tm 0.36764104131885 0.43750000000000 0.50248736990954 168.934 > 15 119 Tm 0.36764104131885 0.68750000000000 0.50248736990954 168.934 > 15 120 Tm 0.36764104131885 0.93750000000000 0.50248736990954 168.934 > 15 121 Tm 0.63235895868115 0.06250000000000 0.49751263009046 168.934 > 16 122 Tm 0.63235895868115 0.31250000000000 0.49751263009046 168.934 > 16 123 Tm 0.63235895868115 0.56250000000000 0.49751263009046 168.934 > 16 124 Tm 0.63235895868115 0.81250000000000 0.49751263009046 168.934 > 16 125 Tm 0.63235895868115 0.06250000000000 0.99751263009046 168.934 > 16 126 Tm 0.63235895868115 0.31250000000000 0.99751263009046 168.934 > 16 127 Tm 0.63235895868115 0.56250000000000 0.99751263009046 168.934 > 16 128 Tm 0.63235895868115 0.81250000000000 0.99751263009046 168.934 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5610319 0.0000000 0.0000000 0.0000000 9.6208276 0.0000000 0.0000000 0.0000000 8.8295978 -------------------------- Born effective charges -------------------------- 1 S -2.5848834 0.0000000 -1.0814269 0.0000000 -2.6019964 0.0000000 -1.0345308 0.0000000 -2.3244238 2 S -2.5848834 0.0000000 -1.0814269 0.0000000 -2.6019964 0.0000000 -1.0345308 0.0000000 -2.3244238 3 S -2.5848834 0.0000000 1.0814269 0.0000000 -2.6019964 0.0000000 1.0345308 0.0000000 -2.3244238 4 S -2.5848834 0.0000000 1.0814269 0.0000000 -2.6019964 0.0000000 1.0345308 0.0000000 -2.3244238 5 S -1.9414540 0.0000000 -0.3098671 0.0000000 -2.9291835 0.0000000 -0.0578239 0.0000000 -2.2814693 6 S -1.9414540 0.0000000 0.3098671 0.0000000 -2.9291835 0.0000000 0.0578239 0.0000000 -2.2814693 7 S -1.9414540 0.0000000 0.3098671 0.0000000 -2.9291835 0.0000000 0.0578239 0.0000000 -2.2814693 8 S -1.9414540 0.0000000 -0.3098671 0.0000000 -2.9291835 0.0000000 -0.0578239 0.0000000 -2.2814693 9 Cu 0.5029747 0.0000000 -0.0320630 0.0000000 0.8300322 0.0000000 -0.0994680 0.0000000 0.6664226 10 Cu 0.5029747 0.0000000 0.0320630 0.0000000 0.8300322 0.0000000 0.0994680 0.0000000 0.6664226 11 Cu 0.5029747 0.0000000 -0.0320630 0.0000000 0.8300322 0.0000000 -0.0994680 0.0000000 0.6664226 12 Cu 0.5029747 0.0000000 0.0320630 0.0000000 0.8300322 0.0000000 0.0994680 0.0000000 0.6664226 13 Tm 4.0233627 0.0000000 -0.2441048 0.0000000 4.7011477 0.0000000 -0.3697242 0.0000000 3.9394705 14 Tm 4.0233627 0.0000000 -0.2441048 0.0000000 4.7011477 0.0000000 -0.3697242 0.0000000 3.9394705 15 Tm 4.0233627 0.0000000 0.2441048 0.0000000 4.7011477 0.0000000 0.3697242 0.0000000 3.9394705 16 Tm 4.0233627 0.0000000 0.2441048 0.0000000 4.7011477 0.0000000 0.3697242 0.0000000 3.9394705 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1280 Number of blocks in projector: 1280 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: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 192 Use standard eigh solver. Tree of FC basis block matrices: - (1280, 1260), data: False |-- (192, 192), data: True |-- (192, 192), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.832 Solver_block: 200 / 240 - Time: 1.828 Solver_block: 240 / 240 - Time: 0.894 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.653 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1280 Number of blocks in projector: 1280 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: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 192 Use standard eigh solver. Tree of FC basis block matrices: - (1280, 1260), data: False |-- (192, 192), data: True |-- (192, 192), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (320, 312), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:05:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:05:38]------------------------- 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): [1 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.853417280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.126139700000000 Atomic positions (fractional): 1 S 0.79420600748974 0.25000000000000 0.25717008913682 32.065 2 S 0.20579399251026 0.75000000000000 0.74282991086318 32.065 3 S 0.70579399251026 0.75000000000000 0.75717008913682 32.065 4 S 0.29420600748974 0.25000000000000 0.24282991086318 32.065 5 S 0.95739186206749 0.25000000000000 0.74672732482051 32.065 6 S 0.45739186206749 0.25000000000000 0.75327267517949 32.065 7 S 0.54260813793251 0.75000000000000 0.24672732482051 32.065 8 S 0.04260813793251 0.75000000000000 0.25327267517949 32.065 9 Cu 0.95739413841735 0.25000000000000 0.12818091390353 63.546 10 Cu 0.54260586158265 0.75000000000000 0.62818091390353 63.546 11 Cu 0.04260586158265 0.75000000000000 0.87181908609647 63.546 12 Cu 0.45739413841735 0.25000000000000 0.37181908609648 63.546 13 Tm 0.13235895868115 0.25000000000000 0.50497473981909 168.934 14 Tm 0.86764104131885 0.75000000000000 0.49502526018091 168.934 15 Tm 0.36764104131885 0.75000000000000 0.00497473981909 168.934 16 Tm 0.63235895868115 0.25000000000000 0.99502526018091 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.413669120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.252279400000001 Atomic positions (fractional): 1 S 0.79420600748974 0.06250000000000 0.12858504456841 32.065 > 1 2 S 0.79420600748974 0.31250000000000 0.12858504456841 32.065 > 1 3 S 0.79420600748974 0.56250000000000 0.12858504456841 32.065 > 1 4 S 0.79420600748974 0.81250000000000 0.12858504456841 32.065 > 1 5 S 0.79420600748974 0.06250000000000 0.62858504456841 32.065 > 1 6 S 0.79420600748974 0.31250000000000 0.62858504456841 32.065 > 1 7 S 0.79420600748974 0.56250000000000 0.62858504456841 32.065 > 1 8 S 0.79420600748974 0.81250000000000 0.62858504456841 32.065 > 1 9 S 0.20579399251026 0.18750000000000 0.37141495543159 32.065 > 9 10 S 0.20579399251026 0.43750000000000 0.37141495543159 32.065 > 9 11 S 0.20579399251026 0.68750000000000 0.37141495543159 32.065 > 9 12 S 0.20579399251026 0.93750000000000 0.37141495543159 32.065 > 9 13 S 0.20579399251026 0.18750000000000 0.87141495543159 32.065 > 9 14 S 0.20579399251026 0.43750000000000 0.87141495543159 32.065 > 9 15 S 0.20579399251026 0.68750000000000 0.87141495543159 32.065 > 9 16 S 0.20579399251026 0.93750000000000 0.87141495543159 32.065 > 9 17 S 0.70579399251026 0.18750000000000 0.37858504456841 32.065 > 17 18 S 0.70579399251026 0.43750000000000 0.37858504456841 32.065 > 17 19 S 0.70579399251026 0.68750000000000 0.37858504456841 32.065 > 17 20 S 0.70579399251026 0.93750000000000 0.37858504456841 32.065 > 17 21 S 0.70579399251026 0.18750000000000 0.87858504456841 32.065 > 17 22 S 0.70579399251026 0.43750000000000 0.87858504456841 32.065 > 17 23 S 0.70579399251026 0.68750000000000 0.87858504456841 32.065 > 17 24 S 0.70579399251026 0.93750000000000 0.87858504456841 32.065 > 17 25 S 0.29420600748974 0.06250000000000 0.12141495543159 32.065 > 25 26 S 0.29420600748974 0.31250000000000 0.12141495543159 32.065 > 25 27 S 0.29420600748974 0.56250000000000 0.12141495543159 32.065 > 25 28 S 0.29420600748974 0.81250000000000 0.12141495543159 32.065 > 25 29 S 0.29420600748974 0.06250000000000 0.62141495543159 32.065 > 25 30 S 0.29420600748974 0.31250000000000 0.62141495543159 32.065 > 25 31 S 0.29420600748974 0.56250000000000 0.62141495543159 32.065 > 25 32 S 0.29420600748974 0.81250000000000 0.62141495543159 32.065 > 25 33 S 0.95739186206749 0.06250000000000 0.37336366241026 32.065 > 33 34 S 0.95739186206749 0.31250000000000 0.37336366241026 32.065 > 33 35 S 0.95739186206749 0.56250000000000 0.37336366241026 32.065 > 33 36 S 0.95739186206749 0.81250000000000 0.37336366241026 32.065 > 33 37 S 0.95739186206749 0.06250000000000 0.87336366241026 32.065 > 33 38 S 0.95739186206749 0.31250000000000 0.87336366241026 32.065 > 33 39 S 0.95739186206749 0.56250000000000 0.87336366241026 32.065 > 33 40 S 0.95739186206749 0.81250000000000 0.87336366241026 32.065 > 33 41 S 0.45739186206749 0.06250000000000 0.37663633758974 32.065 > 41 42 S 0.45739186206749 0.31250000000000 0.37663633758974 32.065 > 41 43 S 0.45739186206749 0.56250000000000 0.37663633758974 32.065 > 41 44 S 0.45739186206749 0.81250000000000 0.37663633758974 32.065 > 41 45 S 0.45739186206749 0.06250000000000 0.87663633758974 32.065 > 41 46 S 0.45739186206749 0.31250000000000 0.87663633758974 32.065 > 41 47 S 0.45739186206749 0.56250000000000 0.87663633758974 32.065 > 41 48 S 0.45739186206749 0.81250000000000 0.87663633758974 32.065 > 41 49 S 0.54260813793251 0.18750000000000 0.12336366241026 32.065 > 49 50 S 0.54260813793251 0.43750000000000 0.12336366241026 32.065 > 49 51 S 0.54260813793251 0.68750000000000 0.12336366241026 32.065 > 49 52 S 0.54260813793251 0.93750000000000 0.12336366241026 32.065 > 49 53 S 0.54260813793251 0.18750000000000 0.62336366241026 32.065 > 49 54 S 0.54260813793251 0.43750000000000 0.62336366241026 32.065 > 49 55 S 0.54260813793251 0.68750000000000 0.62336366241026 32.065 > 49 56 S 0.54260813793251 0.93750000000000 0.62336366241026 32.065 > 49 57 S 0.04260813793251 0.18750000000000 0.12663633758974 32.065 > 57 58 S 0.04260813793251 0.43750000000000 0.12663633758974 32.065 > 57 59 S 0.04260813793251 0.68750000000000 0.12663633758974 32.065 > 57 60 S 0.04260813793251 0.93750000000000 0.12663633758974 32.065 > 57 61 S 0.04260813793251 0.18750000000000 0.62663633758974 32.065 > 57 62 S 0.04260813793251 0.43750000000000 0.62663633758974 32.065 > 57 63 S 0.04260813793251 0.68750000000000 0.62663633758974 32.065 > 57 64 S 0.04260813793251 0.93750000000000 0.62663633758974 32.065 > 57 65 Cu 0.95739413841735 0.06250000000000 0.06409045695176 63.546 > 65 66 Cu 0.95739413841735 0.31250000000000 0.06409045695176 63.546 > 65 67 Cu 0.95739413841735 0.56250000000000 0.06409045695176 63.546 > 65 68 Cu 0.95739413841735 0.81250000000000 0.06409045695176 63.546 > 65 69 Cu 0.95739413841735 0.06250000000000 0.56409045695176 63.546 > 65 70 Cu 0.95739413841735 0.31250000000000 0.56409045695176 63.546 > 65 71 Cu 0.95739413841735 0.56250000000000 0.56409045695176 63.546 > 65 72 Cu 0.95739413841735 0.81250000000000 0.56409045695176 63.546 > 65 73 Cu 0.54260586158265 0.18750000000000 0.31409045695176 63.546 > 73 74 Cu 0.54260586158265 0.43750000000000 0.31409045695176 63.546 > 73 75 Cu 0.54260586158265 0.68750000000000 0.31409045695176 63.546 > 73 76 Cu 0.54260586158265 0.93750000000000 0.31409045695176 63.546 > 73 77 Cu 0.54260586158265 0.18750000000000 0.81409045695176 63.546 > 73 78 Cu 0.54260586158265 0.43750000000000 0.81409045695176 63.546 > 73 79 Cu 0.54260586158265 0.68750000000000 0.81409045695176 63.546 > 73 80 Cu 0.54260586158265 0.93750000000000 0.81409045695176 63.546 > 73 81 Cu 0.04260586158265 0.18750000000000 0.43590954304824 63.546 > 81 82 Cu 0.04260586158265 0.43750000000000 0.43590954304824 63.546 > 81 83 Cu 0.04260586158265 0.68750000000000 0.43590954304824 63.546 > 81 84 Cu 0.04260586158265 0.93750000000000 0.43590954304824 63.546 > 81 85 Cu 0.04260586158265 0.18750000000000 0.93590954304824 63.546 > 81 86 Cu 0.04260586158265 0.43750000000000 0.93590954304824 63.546 > 81 87 Cu 0.04260586158265 0.68750000000000 0.93590954304824 63.546 > 81 88 Cu 0.04260586158265 0.93750000000000 0.93590954304824 63.546 > 81 89 Cu 0.45739413841735 0.06250000000000 0.18590954304824 63.546 > 89 90 Cu 0.45739413841735 0.31250000000000 0.18590954304824 63.546 > 89 91 Cu 0.45739413841735 0.56250000000000 0.18590954304824 63.546 > 89 92 Cu 0.45739413841735 0.81250000000000 0.18590954304824 63.546 > 89 93 Cu 0.45739413841735 0.06250000000000 0.68590954304824 63.546 > 89 94 Cu 0.45739413841735 0.31250000000000 0.68590954304824 63.546 > 89 95 Cu 0.45739413841735 0.56250000000000 0.68590954304824 63.546 > 89 96 Cu 0.45739413841735 0.81250000000000 0.68590954304824 63.546 > 89 97 Tm 0.13235895868115 0.06250000000000 0.25248736990954 168.934 > 97 98 Tm 0.13235895868115 0.31250000000000 0.25248736990954 168.934 > 97 99 Tm 0.13235895868115 0.56250000000000 0.25248736990954 168.934 > 97 100 Tm 0.13235895868115 0.81250000000000 0.25248736990954 168.934 > 97 101 Tm 0.13235895868115 0.06250000000000 0.75248736990954 168.934 > 97 102 Tm 0.13235895868115 0.31250000000000 0.75248736990954 168.934 > 97 103 Tm 0.13235895868115 0.56250000000000 0.75248736990954 168.934 > 97 104 Tm 0.13235895868115 0.81250000000000 0.75248736990954 168.934 > 97 105 Tm 0.86764104131885 0.18750000000000 0.24751263009046 168.934 > 105 106 Tm 0.86764104131885 0.43750000000000 0.24751263009046 168.934 > 105 107 Tm 0.86764104131885 0.68750000000000 0.24751263009046 168.934 > 105 108 Tm 0.86764104131885 0.93750000000000 0.24751263009046 168.934 > 105 109 Tm 0.86764104131885 0.18750000000000 0.74751263009046 168.934 > 105 110 Tm 0.86764104131885 0.43750000000000 0.74751263009046 168.934 > 105 111 Tm 0.86764104131885 0.68750000000000 0.74751263009046 168.934 > 105 112 Tm 0.86764104131885 0.93750000000000 0.74751263009046 168.934 > 105 113 Tm 0.36764104131885 0.18750000000000 0.00248736990954 168.934 > 113 114 Tm 0.36764104131885 0.43750000000000 0.00248736990954 168.934 > 113 115 Tm 0.36764104131885 0.68750000000000 0.00248736990954 168.934 > 113 116 Tm 0.36764104131885 0.93750000000000 0.00248736990954 168.934 > 113 117 Tm 0.36764104131885 0.18750000000000 0.50248736990954 168.934 > 113 118 Tm 0.36764104131885 0.43750000000000 0.50248736990954 168.934 > 113 119 Tm 0.36764104131885 0.68750000000000 0.50248736990954 168.934 > 113 120 Tm 0.36764104131885 0.93750000000000 0.50248736990954 168.934 > 113 121 Tm 0.63235895868115 0.06250000000000 0.49751263009046 168.934 > 121 122 Tm 0.63235895868115 0.31250000000000 0.49751263009046 168.934 > 121 123 Tm 0.63235895868115 0.56250000000000 0.49751263009046 168.934 > 121 124 Tm 0.63235895868115 0.81250000000000 0.49751263009046 168.934 > 121 125 Tm 0.63235895868115 0.06250000000000 0.99751263009046 168.934 > 121 126 Tm 0.63235895868115 0.31250000000000 0.99751263009046 168.934 > 121 127 Tm 0.63235895868115 0.56250000000000 0.99751263009046 168.934 > 121 128 Tm 0.63235895868115 0.81250000000000 0.99751263009046 168.934 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5610319 0.0000000 0.0000000 0.0000000 9.6208276 0.0000000 0.0000000 0.0000000 8.8295978 -------------------------- Born effective charges -------------------------- 1 S -2.5848834 0.0000000 -1.0814269 0.0000000 -2.6019964 0.0000000 -1.0345308 0.0000000 -2.3244238 2 S -2.5848834 0.0000000 -1.0814269 0.0000000 -2.6019964 0.0000000 -1.0345308 0.0000000 -2.3244238 3 S -2.5848834 0.0000000 1.0814269 0.0000000 -2.6019964 0.0000000 1.0345308 0.0000000 -2.3244238 4 S -2.5848834 0.0000000 1.0814269 0.0000000 -2.6019964 0.0000000 1.0345308 0.0000000 -2.3244238 5 S -1.9414540 0.0000000 -0.3098671 0.0000000 -2.9291835 0.0000000 -0.0578239 0.0000000 -2.2814693 6 S -1.9414540 0.0000000 0.3098671 0.0000000 -2.9291835 0.0000000 0.0578239 0.0000000 -2.2814693 7 S -1.9414540 0.0000000 0.3098671 0.0000000 -2.9291835 0.0000000 0.0578239 0.0000000 -2.2814693 8 S -1.9414540 0.0000000 -0.3098671 0.0000000 -2.9291835 0.0000000 -0.0578239 0.0000000 -2.2814693 9 Cu 0.5029747 0.0000000 -0.0320630 0.0000000 0.8300322 0.0000000 -0.0994680 0.0000000 0.6664226 10 Cu 0.5029747 0.0000000 0.0320630 0.0000000 0.8300322 0.0000000 0.0994680 0.0000000 0.6664226 11 Cu 0.5029747 0.0000000 -0.0320630 0.0000000 0.8300322 0.0000000 -0.0994680 0.0000000 0.6664226 12 Cu 0.5029747 0.0000000 0.0320630 0.0000000 0.8300322 0.0000000 0.0994680 0.0000000 0.6664226 13 Tm 4.0233627 0.0000000 -0.2441048 0.0000000 4.7011477 0.0000000 -0.3697242 0.0000000 3.9394705 14 Tm 4.0233627 0.0000000 -0.2441048 0.0000000 4.7011477 0.0000000 -0.3697242 0.0000000 3.9394705 15 Tm 4.0233627 0.0000000 0.2441048 0.0000000 4.7011477 0.0000000 0.3697242 0.0000000 3.9394705 16 Tm 4.0233627 0.0000000 0.2441048 0.0000000 4.7011477 0.0000000 0.3697242 0.0000000 3.9394705 ---------------------------------------------------------------------------- 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[ 33, 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[ 65, 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: 0.00000001 (xzz) 0.00000001 (xzz) 0.00000001 (xzz) 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 00:05:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:05:57]------------------------- 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): [1 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.853417280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.126139700000000 Atomic positions (fractional): 1 S 0.79420600748974 0.25000000000000 0.25717008913682 32.065 2 S 0.20579399251026 0.75000000000000 0.74282991086318 32.065 3 S 0.70579399251026 0.75000000000000 0.75717008913682 32.065 4 S 0.29420600748974 0.25000000000000 0.24282991086318 32.065 5 S 0.95739186206749 0.25000000000000 0.74672732482051 32.065 6 S 0.45739186206749 0.25000000000000 0.75327267517949 32.065 7 S 0.54260813793251 0.75000000000000 0.24672732482051 32.065 8 S 0.04260813793251 0.75000000000000 0.25327267517949 32.065 9 Cu 0.95739413841735 0.25000000000000 0.12818091390353 63.546 10 Cu 0.54260586158265 0.75000000000000 0.62818091390353 63.546 11 Cu 0.04260586158265 0.75000000000000 0.87181908609647 63.546 12 Cu 0.45739413841735 0.25000000000000 0.37181908609648 63.546 13 Tm 0.13235895868115 0.25000000000000 0.50497473981909 168.934 14 Tm 0.86764104131885 0.75000000000000 0.49502526018091 168.934 15 Tm 0.36764104131885 0.75000000000000 0.00497473981909 168.934 16 Tm 0.63235895868115 0.25000000000000 0.99502526018091 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.048122850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.413669120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.252279400000001 Atomic positions (fractional): 1 S 0.79420600748974 0.06250000000000 0.12858504456841 32.065 > 1 2 S 0.79420600748974 0.31250000000000 0.12858504456841 32.065 > 1 3 S 0.79420600748974 0.56250000000000 0.12858504456841 32.065 > 1 4 S 0.79420600748974 0.81250000000000 0.12858504456841 32.065 > 1 5 S 0.79420600748974 0.06250000000000 0.62858504456841 32.065 > 1 6 S 0.79420600748974 0.31250000000000 0.62858504456841 32.065 > 1 7 S 0.79420600748974 0.56250000000000 0.62858504456841 32.065 > 1 8 S 0.79420600748974 0.81250000000000 0.62858504456841 32.065 > 1 9 S 0.20579399251026 0.18750000000000 0.37141495543159 32.065 > 9 10 S 0.20579399251026 0.43750000000000 0.37141495543159 32.065 > 9 11 S 0.20579399251026 0.68750000000000 0.37141495543159 32.065 > 9 12 S 0.20579399251026 0.93750000000000 0.37141495543159 32.065 > 9 13 S 0.20579399251026 0.18750000000000 0.87141495543159 32.065 > 9 14 S 0.20579399251026 0.43750000000000 0.87141495543159 32.065 > 9 15 S 0.20579399251026 0.68750000000000 0.87141495543159 32.065 > 9 16 S 0.20579399251026 0.93750000000000 0.87141495543159 32.065 > 9 17 S 0.70579399251026 0.18750000000000 0.37858504456841 32.065 > 17 18 S 0.70579399251026 0.43750000000000 0.37858504456841 32.065 > 17 19 S 0.70579399251026 0.68750000000000 0.37858504456841 32.065 > 17 20 S 0.70579399251026 0.93750000000000 0.37858504456841 32.065 > 17 21 S 0.70579399251026 0.18750000000000 0.87858504456841 32.065 > 17 22 S 0.70579399251026 0.43750000000000 0.87858504456841 32.065 > 17 23 S 0.70579399251026 0.68750000000000 0.87858504456841 32.065 > 17 24 S 0.70579399251026 0.93750000000000 0.87858504456841 32.065 > 17 25 S 0.29420600748974 0.06250000000000 0.12141495543159 32.065 > 25 26 S 0.29420600748974 0.31250000000000 0.12141495543159 32.065 > 25 27 S 0.29420600748974 0.56250000000000 0.12141495543159 32.065 > 25 28 S 0.29420600748974 0.81250000000000 0.12141495543159 32.065 > 25 29 S 0.29420600748974 0.06250000000000 0.62141495543159 32.065 > 25 30 S 0.29420600748974 0.31250000000000 0.62141495543159 32.065 > 25 31 S 0.29420600748974 0.56250000000000 0.62141495543159 32.065 > 25 32 S 0.29420600748974 0.81250000000000 0.62141495543159 32.065 > 25 33 S 0.95739186206749 0.06250000000000 0.37336366241026 32.065 > 33 34 S 0.95739186206749 0.31250000000000 0.37336366241026 32.065 > 33 35 S 0.95739186206749 0.56250000000000 0.37336366241026 32.065 > 33 36 S 0.95739186206749 0.81250000000000 0.37336366241026 32.065 > 33 37 S 0.95739186206749 0.06250000000000 0.87336366241026 32.065 > 33 38 S 0.95739186206749 0.31250000000000 0.87336366241026 32.065 > 33 39 S 0.95739186206749 0.56250000000000 0.87336366241026 32.065 > 33 40 S 0.95739186206749 0.81250000000000 0.87336366241026 32.065 > 33 41 S 0.45739186206749 0.06250000000000 0.37663633758974 32.065 > 41 42 S 0.45739186206749 0.31250000000000 0.37663633758974 32.065 > 41 43 S 0.45739186206749 0.56250000000000 0.37663633758974 32.065 > 41 44 S 0.45739186206749 0.81250000000000 0.37663633758974 32.065 > 41 45 S 0.45739186206749 0.06250000000000 0.87663633758974 32.065 > 41 46 S 0.45739186206749 0.31250000000000 0.87663633758974 32.065 > 41 47 S 0.45739186206749 0.56250000000000 0.87663633758974 32.065 > 41 48 S 0.45739186206749 0.81250000000000 0.87663633758974 32.065 > 41 49 S 0.54260813793251 0.18750000000000 0.12336366241026 32.065 > 49 50 S 0.54260813793251 0.43750000000000 0.12336366241026 32.065 > 49 51 S 0.54260813793251 0.68750000000000 0.12336366241026 32.065 > 49 52 S 0.54260813793251 0.93750000000000 0.12336366241026 32.065 > 49 53 S 0.54260813793251 0.18750000000000 0.62336366241026 32.065 > 49 54 S 0.54260813793251 0.43750000000000 0.62336366241026 32.065 > 49 55 S 0.54260813793251 0.68750000000000 0.62336366241026 32.065 > 49 56 S 0.54260813793251 0.93750000000000 0.62336366241026 32.065 > 49 57 S 0.04260813793251 0.18750000000000 0.12663633758974 32.065 > 57 58 S 0.04260813793251 0.43750000000000 0.12663633758974 32.065 > 57 59 S 0.04260813793251 0.68750000000000 0.12663633758974 32.065 > 57 60 S 0.04260813793251 0.93750000000000 0.12663633758974 32.065 > 57 61 S 0.04260813793251 0.18750000000000 0.62663633758974 32.065 > 57 62 S 0.04260813793251 0.43750000000000 0.62663633758974 32.065 > 57 63 S 0.04260813793251 0.68750000000000 0.62663633758974 32.065 > 57 64 S 0.04260813793251 0.93750000000000 0.62663633758974 32.065 > 57 65 Cu 0.95739413841735 0.06250000000000 0.06409045695176 63.546 > 65 66 Cu 0.95739413841735 0.31250000000000 0.06409045695176 63.546 > 65 67 Cu 0.95739413841735 0.56250000000000 0.06409045695176 63.546 > 65 68 Cu 0.95739413841735 0.81250000000000 0.06409045695176 63.546 > 65 69 Cu 0.95739413841735 0.06250000000000 0.56409045695176 63.546 > 65 70 Cu 0.95739413841735 0.31250000000000 0.56409045695176 63.546 > 65 71 Cu 0.95739413841735 0.56250000000000 0.56409045695176 63.546 > 65 72 Cu 0.95739413841735 0.81250000000000 0.56409045695176 63.546 > 65 73 Cu 0.54260586158265 0.18750000000000 0.31409045695176 63.546 > 73 74 Cu 0.54260586158265 0.43750000000000 0.31409045695176 63.546 > 73 75 Cu 0.54260586158265 0.68750000000000 0.31409045695176 63.546 > 73 76 Cu 0.54260586158265 0.93750000000000 0.31409045695176 63.546 > 73 77 Cu 0.54260586158265 0.18750000000000 0.81409045695176 63.546 > 73 78 Cu 0.54260586158265 0.43750000000000 0.81409045695176 63.546 > 73 79 Cu 0.54260586158265 0.68750000000000 0.81409045695176 63.546 > 73 80 Cu 0.54260586158265 0.93750000000000 0.81409045695176 63.546 > 73 81 Cu 0.04260586158265 0.18750000000000 0.43590954304824 63.546 > 81 82 Cu 0.04260586158265 0.43750000000000 0.43590954304824 63.546 > 81 83 Cu 0.04260586158265 0.68750000000000 0.43590954304824 63.546 > 81 84 Cu 0.04260586158265 0.93750000000000 0.43590954304824 63.546 > 81 85 Cu 0.04260586158265 0.18750000000000 0.93590954304824 63.546 > 81 86 Cu 0.04260586158265 0.43750000000000 0.93590954304824 63.546 > 81 87 Cu 0.04260586158265 0.68750000000000 0.93590954304824 63.546 > 81 88 Cu 0.04260586158265 0.93750000000000 0.93590954304824 63.546 > 81 89 Cu 0.45739413841735 0.06250000000000 0.18590954304824 63.546 > 89 90 Cu 0.45739413841735 0.31250000000000 0.18590954304824 63.546 > 89 91 Cu 0.45739413841735 0.56250000000000 0.18590954304824 63.546 > 89 92 Cu 0.45739413841735 0.81250000000000 0.18590954304824 63.546 > 89 93 Cu 0.45739413841735 0.06250000000000 0.68590954304824 63.546 > 89 94 Cu 0.45739413841735 0.31250000000000 0.68590954304824 63.546 > 89 95 Cu 0.45739413841735 0.56250000000000 0.68590954304824 63.546 > 89 96 Cu 0.45739413841735 0.81250000000000 0.68590954304824 63.546 > 89 97 Tm 0.13235895868115 0.06250000000000 0.25248736990954 168.934 > 97 98 Tm 0.13235895868115 0.31250000000000 0.25248736990954 168.934 > 97 99 Tm 0.13235895868115 0.56250000000000 0.25248736990954 168.934 > 97 100 Tm 0.13235895868115 0.81250000000000 0.25248736990954 168.934 > 97 101 Tm 0.13235895868115 0.06250000000000 0.75248736990954 168.934 > 97 102 Tm 0.13235895868115 0.31250000000000 0.75248736990954 168.934 > 97 103 Tm 0.13235895868115 0.56250000000000 0.75248736990954 168.934 > 97 104 Tm 0.13235895868115 0.81250000000000 0.75248736990954 168.934 > 97 105 Tm 0.86764104131885 0.18750000000000 0.24751263009046 168.934 > 105 106 Tm 0.86764104131885 0.43750000000000 0.24751263009046 168.934 > 105 107 Tm 0.86764104131885 0.68750000000000 0.24751263009046 168.934 > 105 108 Tm 0.86764104131885 0.93750000000000 0.24751263009046 168.934 > 105 109 Tm 0.86764104131885 0.18750000000000 0.74751263009046 168.934 > 105 110 Tm 0.86764104131885 0.43750000000000 0.74751263009046 168.934 > 105 111 Tm 0.86764104131885 0.68750000000000 0.74751263009046 168.934 > 105 112 Tm 0.86764104131885 0.93750000000000 0.74751263009046 168.934 > 105 113 Tm 0.36764104131885 0.18750000000000 0.00248736990954 168.934 > 113 114 Tm 0.36764104131885 0.43750000000000 0.00248736990954 168.934 > 113 115 Tm 0.36764104131885 0.68750000000000 0.00248736990954 168.934 > 113 116 Tm 0.36764104131885 0.93750000000000 0.00248736990954 168.934 > 113 117 Tm 0.36764104131885 0.18750000000000 0.50248736990954 168.934 > 113 118 Tm 0.36764104131885 0.43750000000000 0.50248736990954 168.934 > 113 119 Tm 0.36764104131885 0.68750000000000 0.50248736990954 168.934 > 113 120 Tm 0.36764104131885 0.93750000000000 0.50248736990954 168.934 > 113 121 Tm 0.63235895868115 0.06250000000000 0.49751263009046 168.934 > 121 122 Tm 0.63235895868115 0.31250000000000 0.49751263009046 168.934 > 121 123 Tm 0.63235895868115 0.56250000000000 0.49751263009046 168.934 > 121 124 Tm 0.63235895868115 0.81250000000000 0.49751263009046 168.934 > 121 125 Tm 0.63235895868115 0.06250000000000 0.99751263009046 168.934 > 121 126 Tm 0.63235895868115 0.31250000000000 0.99751263009046 168.934 > 121 127 Tm 0.63235895868115 0.56250000000000 0.99751263009046 168.934 > 121 128 Tm 0.63235895868115 0.81250000000000 0.99751263009046 168.934 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5610319 0.0000000 0.0000000 0.0000000 9.6208276 0.0000000 0.0000000 0.0000000 8.8295978 -------------------------- Born effective charges -------------------------- 1 S -2.5848834 0.0000000 -1.0814269 0.0000000 -2.6019964 0.0000000 -1.0345308 0.0000000 -2.3244238 2 S -2.5848834 0.0000000 -1.0814269 0.0000000 -2.6019964 0.0000000 -1.0345308 0.0000000 -2.3244238 3 S -2.5848834 0.0000000 1.0814269 0.0000000 -2.6019964 0.0000000 1.0345308 0.0000000 -2.3244238 4 S -2.5848834 0.0000000 1.0814269 0.0000000 -2.6019964 0.0000000 1.0345308 0.0000000 -2.3244238 5 S -1.9414540 0.0000000 -0.3098671 0.0000000 -2.9291835 0.0000000 -0.0578239 0.0000000 -2.2814693 6 S -1.9414540 0.0000000 0.3098671 0.0000000 -2.9291835 0.0000000 0.0578239 0.0000000 -2.2814693 7 S -1.9414540 0.0000000 0.3098671 0.0000000 -2.9291835 0.0000000 0.0578239 0.0000000 -2.2814693 8 S -1.9414540 0.0000000 -0.3098671 0.0000000 -2.9291835 0.0000000 -0.0578239 0.0000000 -2.2814693 9 Cu 0.5029747 0.0000000 -0.0320630 0.0000000 0.8300322 0.0000000 -0.0994680 0.0000000 0.6664226 10 Cu 0.5029747 0.0000000 0.0320630 0.0000000 0.8300322 0.0000000 0.0994680 0.0000000 0.6664226 11 Cu 0.5029747 0.0000000 -0.0320630 0.0000000 0.8300322 0.0000000 -0.0994680 0.0000000 0.6664226 12 Cu 0.5029747 0.0000000 0.0320630 0.0000000 0.8300322 0.0000000 0.0994680 0.0000000 0.6664226 13 Tm 4.0233627 0.0000000 -0.2441048 0.0000000 4.7011477 0.0000000 -0.3697242 0.0000000 3.9394705 14 Tm 4.0233627 0.0000000 -0.2441048 0.0000000 4.7011477 0.0000000 -0.3697242 0.0000000 3.9394705 15 Tm 4.0233627 0.0000000 0.2441048 0.0000000 4.7011477 0.0000000 0.3697242 0.0000000 3.9394705 16 Tm 4.0233627 0.0000000 0.2441048 0.0000000 4.7011477 0.0000000 0.3697242 0.0000000 3.9394705 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzz) 0.00000001 (xzz) 0.00000001 (xzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 4 13 8 ] 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: 0.61, Number of G-points: 295, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 6.329 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.623 ( 0.000 0.000 0.000) 0.000 7.683 ( 0.000 0.000 0.000) 0.000 7.818 ( 0.000 0.000 0.000) 0.000 7.865 ( 0.000 0.000 0.000) 0.000 8.366 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 9.733 ( 0.000 0.000 0.000) 0.000 10.050 ( 0.000 0.000 0.000) 0.000 10.137 ( 0.000 0.000 0.000) 0.000 10.599 ( 0.000 0.000 0.000) 0.000 11.187 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 18.351 0.000 0.000) 18.351 0.536 ( 27.104 0.000 0.000) 27.104 0.801 ( 40.733 0.000 0.000) 40.733 0.918 ( -8.681 0.000 0.000) 8.681 1.430 ( -17.510 0.000 0.000) 17.510 1.978 ( 2.361 0.000 0.000) 2.361 2.070 ( 9.134 0.000 0.000) 9.134 2.072 ( -1.624 0.000 0.000) 1.624 2.177 ( -26.425 0.000 0.000) 26.425 2.354 ( -4.984 0.000 0.000) 4.984 2.522 ( 0.053 0.000 0.000) 0.053 2.525 ( -0.040 0.000 0.000) 0.040 2.582 ( 2.856 0.000 0.000) 2.856 2.671 ( -1.713 0.000 0.000) 1.713 2.843 ( 0.391 0.000 0.000) 0.391 2.862 ( -0.386 0.000 0.000) 0.386 3.091 ( 1.656 0.000 0.000) 1.656 3.109 ( -0.074 0.000 0.000) 0.074 3.171 ( 3.582 0.000 0.000) 3.582 3.359 ( -0.241 0.000 0.000) 0.241 3.827 ( 1.145 0.000 0.000) 1.145 4.082 ( -4.975 0.000 0.000) 4.975 4.178 ( 11.963 0.000 0.000) 11.963 4.532 ( -5.257 0.000 0.000) 5.257 6.356 ( 2.790 0.000 0.000) 2.790 6.519 ( -4.228 0.000 0.000) 4.228 6.637 ( 2.528 0.000 0.000) 2.528 6.726 ( -0.624 0.000 0.000) 0.624 7.032 ( -1.657 0.000 0.000) 1.657 7.059 ( 3.888 0.000 0.000) 3.888 7.082 ( -2.649 0.000 0.000) 2.649 7.195 ( 3.093 0.000 0.000) 3.093 7.210 ( -2.618 0.000 0.000) 2.618 7.317 ( -3.624 0.000 0.000) 3.624 7.488 ( 4.505 0.000 0.000) 4.505 7.579 ( 0.781 0.000 0.000) 0.781 7.610 ( -1.631 0.000 0.000) 1.631 7.616 ( -0.745 0.000 0.000) 0.745 7.826 ( 0.741 0.000 0.000) 0.741 7.859 ( -0.622 0.000 0.000) 0.622 8.371 ( 0.485 0.000 0.000) 0.485 8.394 ( -0.458 0.000 0.000) 0.458 9.726 ( 0.137 0.000 0.000) 0.137 9.732 ( -0.092 0.000 0.000) 0.092 10.062 ( 1.233 0.000 0.000) 1.233 10.124 ( -1.306 0.000 0.000) 1.306 11.194 ( 0.678 0.000 0.000) 0.678 11.225 ( -0.616 0.000 0.000) 0.616 ======================= Grid point 2 (3/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -14.802 0.000 0.000) 14.802 0.688 ( 14.802 0.000 0.000) 14.802 1.022 ( -23.101 0.000 0.000) 23.101 1.022 ( 23.101 0.000 0.000) 23.101 1.558 ( -36.263 0.000 0.000) 36.263 1.558 ( 36.263 0.000 0.000) 36.263 2.030 ( -2.698 0.000 0.000) 2.698 2.030 ( 2.698 0.000 0.000) 2.698 2.232 ( -7.538 0.000 0.000) 7.538 2.232 ( 7.538 0.000 0.000) 7.538 2.524 ( -0.065 0.000 0.000) 0.065 2.524 ( 0.065 0.000 0.000) 0.065 2.637 ( -2.383 0.000 0.000) 2.383 2.637 ( 2.383 0.000 0.000) 2.383 2.852 ( -0.550 0.000 0.000) 0.550 2.852 ( 0.550 0.000 0.000) 0.550 3.106 ( -0.326 0.000 0.000) 0.326 3.106 ( 0.326 0.000 0.000) 0.326 3.271 ( -6.426 0.000 0.000) 6.426 3.271 ( 6.426 0.000 0.000) 6.426 3.948 ( -8.375 0.000 0.000) 8.375 3.948 ( 8.375 0.000 0.000) 8.375 4.388 ( -9.543 0.000 0.000) 9.543 4.388 ( 9.543 0.000 0.000) 9.543 6.429 ( -4.637 0.000 0.000) 4.637 6.429 ( 4.637 0.000 0.000) 4.637 6.693 ( -2.746 0.000 0.000) 2.746 6.693 ( 2.746 0.000 0.000) 2.746 7.032 ( -1.787 0.000 0.000) 1.787 7.032 ( 1.787 0.000 0.000) 1.787 7.142 ( -4.257 0.000 0.000) 4.257 7.142 ( 4.257 0.000 0.000) 4.257 7.255 ( -3.084 0.000 0.000) 3.084 7.255 ( 3.084 0.000 0.000) 3.084 7.563 ( -3.242 0.000 0.000) 3.242 7.563 ( 3.242 0.000 0.000) 3.242 7.597 ( -1.070 0.000 0.000) 1.070 7.597 ( 1.070 0.000 0.000) 1.070 7.843 ( -0.956 0.000 0.000) 0.956 7.843 ( 0.956 0.000 0.000) 0.956 8.383 ( -0.666 0.000 0.000) 0.666 8.383 ( 0.666 0.000 0.000) 0.666 9.730 ( -0.158 0.000 0.000) 0.158 9.730 ( 0.158 0.000 0.000) 0.158 10.093 ( -1.795 0.000 0.000) 1.795 10.093 ( 1.795 0.000 0.000) 1.795 11.210 ( -0.912 0.000 0.000) 0.912 11.210 ( 0.912 0.000 0.000) 0.912 ======================= Grid point 5 (4/105) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 20.475 0.000) 20.475 0.412 ( 0.000 21.026 0.000) 21.026 0.952 ( 0.000 45.881 0.000) 45.881 1.310 ( 0.000 25.327 0.000) 25.327 1.681 ( 0.000 3.757 0.000) 3.757 1.880 ( 0.000 -2.323 0.000) 2.323 1.926 ( 0.000 -2.122 0.000) 2.122 2.238 ( 0.000 11.215 0.000) 11.215 2.391 ( 0.000 -0.585 0.000) 0.585 2.481 ( 0.000 1.103 0.000) 1.103 2.519 ( 0.000 -1.200 0.000) 1.200 2.544 ( 0.000 1.665 0.000) 1.665 2.625 ( 0.000 3.952 0.000) 3.952 2.692 ( 0.000 -2.207 0.000) 2.207 2.852 ( 0.000 2.519 0.000) 2.519 2.872 ( 0.000 2.328 0.000) 2.328 2.906 ( 0.000 4.735 0.000) 4.735 3.097 ( 0.000 -1.263 0.000) 1.263 3.162 ( 0.000 9.596 0.000) 9.596 3.309 ( 0.000 -0.553 0.000) 0.553 3.894 ( 0.000 -2.108 0.000) 2.108 3.942 ( 0.000 -3.206 0.000) 3.206 4.091 ( 0.000 -3.845 0.000) 3.845 4.516 ( 0.000 -3.569 0.000) 3.569 6.506 ( 0.000 0.697 0.000) 0.697 6.563 ( 0.000 -3.591 0.000) 3.591 6.747 ( 0.000 1.794 0.000) 1.794 6.794 ( 0.000 20.817 0.000) 20.817 7.031 ( 0.000 0.802 0.000) 0.802 7.102 ( 0.000 -0.873 0.000) 0.873 7.145 ( 0.000 -0.882 0.000) 0.882 7.273 ( 0.000 3.006 0.000) 3.006 7.387 ( 0.000 -0.682 0.000) 0.682 7.427 ( 0.000 2.499 0.000) 2.499 7.590 ( 0.000 -1.129 0.000) 1.129 7.594 ( 0.000 2.385 0.000) 2.385 7.648 ( 0.000 2.435 0.000) 2.435 7.720 ( 0.000 3.672 0.000) 3.672 7.933 ( 0.000 6.005 0.000) 6.005 7.934 ( 0.000 11.614 0.000) 11.614 8.442 ( 0.000 7.432 0.000) 7.432 8.782 ( 0.000 1.325 0.000) 1.325 9.698 ( 0.000 -2.595 0.000) 2.595 9.706 ( 0.000 -2.592 0.000) 2.592 10.042 ( 0.000 -0.684 0.000) 0.684 10.124 ( 0.000 -1.321 0.000) 1.321 10.574 ( 0.000 -2.400 0.000) 2.400 11.086 ( 0.000 -9.402 0.000) 9.402 ======================= Grid point 6 (5/105) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 20.389 10.906 0.000) 23.123 0.697 ( 19.173 14.305 0.000) 23.921 1.126 ( 17.012 31.930 0.000) 36.180 1.226 ( -8.234 23.774 0.000) 25.159 1.469 ( -14.729 6.150 0.000) 15.961 1.916 ( -3.342 -1.884 0.000) 3.837 1.999 ( 7.209 -1.268 0.000) 7.320 2.246 ( 0.819 10.880 0.000) 10.911 2.293 ( -14.049 5.771 0.000) 15.188 2.374 ( -5.430 3.759 0.000) 6.604 2.536 ( 1.281 -0.986 0.000) 1.616 2.544 ( -0.017 1.874 0.000) 1.874 2.580 ( -1.427 2.593 0.000) 2.959 2.620 ( -2.545 -3.521 0.000) 4.345 2.880 ( 1.026 3.260 0.000) 3.417 2.902 ( 0.936 2.784 0.000) 2.937 3.052 ( 9.229 -2.044 0.000) 9.452 3.106 ( 2.119 -0.628 0.000) 2.211 3.121 ( -1.886 2.930 0.000) 3.485 3.368 ( -0.385 1.760 0.000) 1.801 3.802 ( 1.055 -2.495 0.000) 2.709 4.045 ( -4.729 -3.597 0.000) 5.942 4.140 ( 11.446 -3.457 0.000) 11.957 4.472 ( -4.680 -4.171 0.000) 6.269 6.484 ( -0.852 2.727 0.000) 2.857 6.543 ( -2.041 -1.824 0.000) 2.737 6.794 ( 3.589 2.679 0.000) 4.479 6.806 ( 1.562 18.508 0.000) 18.574 7.052 ( 0.338 0.351 0.000) 0.487 7.099 ( 1.314 1.077 0.000) 1.699 7.123 ( -2.702 0.390 0.000) 2.730 7.246 ( -3.283 4.628 0.000) 5.674 7.341 ( -2.217 1.863 0.000) 2.896 7.436 ( -13.174 14.577 0.000) 19.648 7.492 ( 4.112 0.653 0.000) 4.163 7.604 ( 0.687 2.206 0.000) 2.311 7.618 ( -2.971 2.445 0.000) 3.848 7.640 ( -0.737 2.443 0.000) 2.552 7.918 ( -0.239 9.177 0.000) 9.181 7.930 ( -0.328 6.313 0.000) 6.322 8.450 ( 0.859 7.607 0.000) 7.655 8.568 ( -8.734 11.342 0.000) 14.315 9.700 ( 0.135 -2.614 0.000) 2.617 9.705 ( -0.096 -2.598 0.000) 2.600 10.054 ( 1.129 -0.790 0.000) 1.378 10.111 ( -1.225 -1.242 0.000) 1.744 10.882 ( 15.331 -18.108 0.000) 23.727 11.082 ( -0.632 -10.233 0.000) 10.253 ======================= Grid point 7 (6/105) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -3.492 17.377 0.000) 17.725 0.979 ( 3.492 17.377 0.000) 17.725 1.081 ( -10.259 7.554 0.000) 12.740 1.081 ( 10.259 7.554 0.000) 12.740 1.639 ( -24.048 11.863 0.000) 26.815 1.639 ( 24.048 11.863 0.000) 26.815 2.102 ( -4.445 4.403 0.000) 6.257 2.102 ( 4.445 4.403 0.000) 6.257 2.287 ( -3.770 6.695 0.000) 7.684 2.287 ( 3.770 6.695 0.000) 7.684 2.545 ( -0.085 1.950 0.000) 1.952 2.545 ( 0.085 1.950 0.000) 1.952 2.589 ( -1.419 -3.316 0.000) 3.607 2.589 ( 1.419 -3.316 0.000) 3.607 2.899 ( -0.847 3.578 0.000) 3.677 2.899 ( 0.847 3.578 0.000) 3.677 3.099 ( -0.679 -0.588 0.000) 0.898 3.099 ( 0.679 -0.588 0.000) 0.898 3.257 ( -8.800 0.376 0.000) 8.809 3.257 ( 8.800 0.376 0.000) 8.809 3.918 ( -7.980 -2.932 0.000) 8.501 3.918 ( 7.980 -2.932 0.000) 8.501 4.339 ( -8.971 -4.127 0.000) 9.874 4.339 ( 8.971 -4.127 0.000) 9.874 6.498 ( -2.081 1.610 0.000) 2.631 6.498 ( 2.081 1.610 0.000) 2.631 6.836 ( -0.179 10.450 0.000) 10.452 6.836 ( 0.179 10.450 0.000) 10.452 7.054 ( -2.230 3.781 0.000) 4.390 7.054 ( 2.230 3.781 0.000) 4.390 7.162 ( -4.200 3.837 0.000) 5.689 7.162 ( 4.200 3.837 0.000) 5.689 7.323 ( -0.846 5.586 0.000) 5.649 7.323 ( 0.846 5.586 0.000) 5.649 7.563 ( -3.224 0.371 0.000) 3.245 7.563 ( 3.224 0.371 0.000) 3.245 7.622 ( -1.044 2.470 0.000) 2.681 7.622 ( 1.044 2.470 0.000) 2.681 7.922 ( -0.424 7.238 0.000) 7.251 7.922 ( 0.424 7.238 0.000) 7.251 8.478 ( -2.341 8.576 0.000) 8.889 8.478 ( 2.341 8.576 0.000) 8.889 9.703 ( -0.164 -2.611 0.000) 2.616 9.703 ( 0.164 -2.611 0.000) 2.616 10.082 ( -1.664 -1.029 0.000) 1.956 10.082 ( 1.664 -1.029 0.000) 1.956 11.047 ( -3.836 -13.476 0.000) 14.011 11.047 ( 3.836 -13.476 0.000) 14.011 ======================= Grid point 10 (7/105) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 21.935 0.000) 21.935 0.837 ( 0.000 21.296 0.000) 21.296 1.711 ( 0.000 16.979 0.000) 16.979 1.808 ( 0.000 20.602 0.000) 20.602 1.868 ( 0.000 1.096 0.000) 1.096 1.879 ( 0.000 28.066 0.000) 28.066 1.891 ( 0.000 -0.955 0.000) 0.955 2.390 ( 0.000 0.344 0.000) 0.344 2.442 ( 0.000 7.646 0.000) 7.646 2.475 ( 0.000 -1.489 0.000) 1.489 2.511 ( 0.000 0.682 0.000) 0.682 2.583 ( 0.000 2.369 0.000) 2.369 2.665 ( 0.000 0.881 0.000) 0.881 2.712 ( 0.000 4.595 0.000) 4.595 2.941 ( 0.000 5.297 0.000) 5.297 2.954 ( 0.000 4.460 0.000) 4.460 3.043 ( 0.000 10.302 0.000) 10.302 3.063 ( 0.000 -2.041 0.000) 2.041 3.313 ( 0.000 1.246 0.000) 1.246 3.403 ( 0.000 14.242 0.000) 14.242 3.833 ( 0.000 -4.053 0.000) 4.053 3.869 ( 0.000 -3.423 0.000) 3.423 3.986 ( 0.000 -6.356 0.000) 6.356 4.410 ( 0.000 -7.028 0.000) 7.028 6.508 ( 0.000 -1.543 0.000) 1.543 6.537 ( 0.000 2.485 0.000) 2.485 6.799 ( 0.000 3.398 0.000) 3.398 7.040 ( 0.000 0.236 0.000) 0.236 7.068 ( 0.000 -2.269 0.000) 2.269 7.121 ( 0.000 -1.456 0.000) 1.456 7.277 ( 0.000 20.703 0.000) 20.703 7.334 ( 0.000 2.924 0.000) 2.924 7.384 ( 0.000 4.280 0.000) 4.280 7.496 ( 0.000 4.501 0.000) 4.501 7.563 ( 0.000 -1.297 0.000) 1.297 7.656 ( 0.000 3.598 0.000) 3.598 7.718 ( 0.000 4.533 0.000) 4.533 7.821 ( 0.000 6.182 0.000) 6.182 8.058 ( 0.000 5.507 0.000) 5.507 8.261 ( 0.000 19.874 0.000) 19.874 8.652 ( 0.000 12.990 0.000) 12.990 8.816 ( 0.000 1.807 0.000) 1.807 9.628 ( 0.000 -4.289 0.000) 4.289 9.635 ( 0.000 -4.403 0.000) 4.403 10.025 ( 0.000 -1.003 0.000) 1.003 10.088 ( 0.000 -2.113 0.000) 2.113 10.506 ( 0.000 -4.272 0.000) 4.272 10.852 ( 0.000 -13.016 0.000) 13.016 ======================= Grid point 11 (8/105) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 11.984 17.956 0.000) 21.588 0.976 ( 13.066 15.148 0.000) 20.004 1.524 ( -14.467 9.211 0.000) 17.150 1.588 ( -15.130 9.110 0.000) 17.661 1.931 ( 6.298 33.355 0.000) 33.945 2.008 ( 8.669 2.631 0.000) 9.059 2.012 ( 4.697 10.943 0.000) 11.908 2.357 ( -4.262 2.929 0.000) 5.172 2.447 ( 0.403 7.589 0.000) 7.600 2.467 ( -0.833 1.972 0.000) 2.141 2.519 ( 0.715 0.278 0.000) 0.767 2.575 ( -1.593 1.949 0.000) 2.517 2.613 ( -2.935 3.733 0.000) 4.749 2.667 ( -3.476 5.500 0.000) 6.506 2.951 ( 0.594 3.172 0.000) 3.227 2.958 ( 0.258 2.891 0.000) 2.902 3.056 ( 1.304 -0.136 0.000) 1.311 3.152 ( 8.117 7.500 0.000) 11.051 3.192 ( -6.503 3.924 0.000) 7.595 3.469 ( -2.117 8.768 0.000) 9.020 3.735 ( 1.203 -3.822 0.000) 4.007 3.948 ( -3.878 -5.724 0.000) 6.914 4.055 ( 10.423 -4.828 0.000) 11.487 4.364 ( -4.653 -6.771 0.000) 8.216 6.508 ( 0.071 -0.855 0.000) 0.858 6.524 ( -0.970 2.231 0.000) 2.432 6.845 ( 4.172 2.863 0.000) 5.060 7.007 ( -3.002 0.817 0.000) 3.111 7.072 ( 0.428 -0.841 0.000) 0.943 7.110 ( -1.049 -1.219 0.000) 1.608 7.289 ( 0.845 11.892 0.000) 11.922 7.325 ( -0.888 3.211 0.000) 3.331 7.404 ( 2.565 9.303 0.000) 9.650 7.539 ( 3.982 5.692 0.000) 6.947 7.540 ( -2.365 0.287 0.000) 2.382 7.663 ( 0.479 3.635 0.000) 3.667 7.711 ( -0.664 4.639 0.000) 4.686 7.774 ( -4.765 9.744 0.000) 10.847 8.066 ( 0.975 6.477 0.000) 6.550 8.191 ( -5.746 17.316 0.000) 18.244 8.658 ( 0.715 12.650 0.000) 12.670 8.747 ( -4.702 7.148 0.000) 8.555 9.628 ( 0.085 -4.362 0.000) 4.363 9.634 ( -0.116 -4.416 0.000) 4.417 10.033 ( 0.845 -1.176 0.000) 1.448 10.078 ( -0.988 -1.963 0.000) 2.198 10.623 ( 9.186 -9.568 0.000) 13.264 10.837 ( -1.778 -13.172 0.000) 13.292 ======================= Grid point 12 (9/105) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -14.507 10.982 0.000) 18.195 1.220 ( 14.507 10.982 0.000) 18.195 1.278 ( -15.262 9.803 0.000) 18.139 1.278 ( 15.262 9.803 0.000) 18.139 2.031 ( -2.661 17.569 0.000) 17.769 2.031 ( 2.661 17.569 0.000) 17.769 2.201 ( -10.845 10.421 0.000) 15.040 2.201 ( 10.845 10.421 0.000) 15.040 2.454 ( -0.355 7.263 0.000) 7.272 2.454 ( 0.355 7.263 0.000) 7.272 2.536 ( -1.260 -0.149 0.000) 1.269 2.536 ( 1.260 -0.149 0.000) 1.269 2.612 ( -1.781 4.159 0.000) 4.525 2.612 ( 1.781 4.159 0.000) 4.525 2.959 ( -0.197 1.906 0.000) 1.916 2.959 ( 0.197 1.906 0.000) 1.916 3.099 ( -3.370 1.078 0.000) 3.538 3.099 ( 3.370 1.078 0.000) 3.538 3.329 ( -9.537 6.838 0.000) 11.735 3.329 ( 9.537 6.838 0.000) 11.735 3.843 ( -6.794 -4.103 0.000) 7.936 3.843 ( 6.794 -4.103 0.000) 7.936 4.238 ( -8.339 -6.029 0.000) 10.291 4.238 ( 8.339 -6.029 0.000) 10.291 6.511 ( -0.306 0.850 0.000) 0.904 6.511 ( 0.306 0.850 0.000) 0.904 6.933 ( -4.544 1.962 0.000) 4.949 6.933 ( 4.544 1.962 0.000) 4.949 7.087 ( -1.119 -0.562 0.000) 1.252 7.087 ( 1.119 -0.562 0.000) 1.252 7.305 ( -0.986 4.716 0.000) 4.818 7.305 ( 0.986 4.716 0.000) 4.818 7.475 ( -4.140 6.558 0.000) 7.755 7.475 ( 4.140 6.558 0.000) 7.755 7.634 ( -5.153 8.813 0.000) 10.209 7.634 ( 5.153 8.813 0.000) 10.209 7.700 ( -0.282 6.493 0.000) 6.499 7.700 ( 0.282 6.493 0.000) 6.499 8.102 ( -3.051 10.307 0.000) 10.749 8.102 ( 3.051 10.307 0.000) 10.749 8.683 ( -2.061 11.283 0.000) 11.470 8.683 ( 2.061 11.283 0.000) 11.470 9.631 ( -0.173 -4.424 0.000) 4.428 9.631 ( 0.173 -4.424 0.000) 4.428 10.055 ( -1.292 -1.581 0.000) 2.042 10.055 ( 1.292 -1.581 0.000) 2.042 10.771 ( -5.498 -13.015 0.000) 14.129 10.771 ( 5.498 -13.015 0.000) 14.129 ======================= Grid point 15 (10/105) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 0.000 20.208 0.000) 20.208 1.251 ( 0.000 19.880 0.000) 19.880 1.890 ( 0.000 7.218 0.000) 7.218 1.899 ( 0.000 1.913 0.000) 1.913 1.916 ( 0.000 3.444 0.000) 3.444 2.053 ( 0.000 4.877 0.000) 4.877 2.372 ( 0.000 -2.269 0.000) 2.269 2.398 ( 0.000 10.315 0.000) 10.315 2.434 ( 0.000 -2.426 0.000) 2.426 2.534 ( 0.000 2.366 0.000) 2.366 2.638 ( 0.000 2.118 0.000) 2.118 2.640 ( 0.000 17.218 0.000) 17.218 2.767 ( 0.000 8.392 0.000) 8.392 2.800 ( 0.000 4.061 0.000) 4.061 3.016 ( 0.000 1.647 0.000) 1.647 3.018 ( 0.000 2.306 0.000) 2.306 3.034 ( 0.000 0.589 0.000) 0.589 3.326 ( 0.000 16.503 0.000) 16.503 3.357 ( 0.000 2.370 0.000) 2.370 3.689 ( 0.000 6.787 0.000) 6.787 3.753 ( 0.000 3.094 0.000) 3.094 3.843 ( 0.000 2.223 0.000) 2.223 3.857 ( 0.000 -5.789 0.000) 5.789 4.242 ( 0.000 -9.449 0.000) 9.449 6.502 ( 0.000 0.815 0.000) 0.815 6.604 ( 0.000 4.095 0.000) 4.095 6.879 ( 0.000 4.529 0.000) 4.529 7.002 ( 0.000 -4.177 0.000) 4.177 7.048 ( 0.000 0.644 0.000) 0.644 7.089 ( 0.000 -1.706 0.000) 1.706 7.334 ( 0.000 -1.043 0.000) 1.043 7.376 ( 0.000 0.525 0.000) 0.525 7.563 ( 0.000 2.159 0.000) 2.159 7.611 ( 0.000 7.067 0.000) 7.067 7.729 ( 0.000 3.441 0.000) 3.441 7.741 ( 0.000 12.733 0.000) 12.733 7.862 ( 0.000 13.535 0.000) 13.535 7.960 ( 0.000 7.664 0.000) 7.664 8.144 ( 0.000 3.402 0.000) 3.402 8.671 ( 0.000 19.999 0.000) 19.999 8.845 ( 0.000 0.854 0.000) 0.854 8.918 ( 0.000 12.433 0.000) 12.433 9.536 ( 0.000 -5.403 0.000) 5.403 9.537 ( 0.000 -4.528 0.000) 4.528 10.006 ( 0.000 -0.809 0.000) 0.809 10.047 ( 0.000 -1.680 0.000) 1.680 10.408 ( 0.000 -5.457 0.000) 5.457 10.602 ( 0.000 -11.435 0.000) 11.435 ======================= Grid point 16 (11/105) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 5.051 16.626 0.000) 17.376 1.310 ( 6.708 18.049 0.000) 19.255 1.698 ( -13.309 4.664 0.000) 14.102 1.706 ( -10.937 9.154 0.000) 14.262 2.058 ( 6.871 3.120 0.000) 7.546 2.177 ( 4.449 4.815 0.000) 6.556 2.366 ( 0.376 -2.517 0.000) 2.545 2.404 ( 0.173 6.622 0.000) 6.624 2.470 ( 3.522 -1.091 0.000) 3.687 2.540 ( 0.435 2.375 0.000) 2.414 2.641 ( 0.599 2.061 0.000) 2.147 2.664 ( 2.355 17.137 0.000) 17.298 2.754 ( -1.314 9.983 0.000) 10.069 2.772 ( -3.258 4.513 0.000) 5.566 2.988 ( -0.919 1.765 0.000) 1.990 3.009 ( -0.643 1.957 0.000) 2.060 3.073 ( 3.002 2.877 0.000) 4.158 3.288 ( -6.234 5.568 0.000) 8.359 3.378 ( 4.813 13.258 0.000) 14.105 3.627 ( -7.097 -0.180 0.000) 7.099 3.740 ( 2.885 11.054 0.000) 11.424 3.842 ( -1.544 -3.808 0.000) 4.109 3.962 ( 7.811 -3.592 0.000) 8.598 4.205 ( -3.767 -8.844 0.000) 9.613 6.514 ( 1.184 1.270 0.000) 1.736 6.582 ( -1.889 3.613 0.000) 4.077 6.912 ( 2.856 3.712 0.000) 4.684 6.994 ( -0.869 -2.418 0.000) 2.569 7.053 ( 0.453 -0.103 0.000) 0.464 7.080 ( -0.833 -1.729 0.000) 1.919 7.335 ( 0.183 -0.584 0.000) 0.612 7.366 ( -0.966 0.395 0.000) 1.044 7.563 ( 0.041 3.043 0.000) 3.043 7.590 ( -1.513 7.134 0.000) 7.292 7.738 ( 0.875 3.688 0.000) 3.791 7.760 ( 0.817 7.770 0.000) 7.813 7.882 ( 2.148 14.795 0.000) 14.950 7.954 ( -0.725 8.518 0.000) 8.549 8.183 ( 4.397 5.750 0.000) 7.238 8.534 ( -11.114 14.796 0.000) 18.505 8.886 ( 2.197 7.597 0.000) 7.908 8.917 ( -0.105 12.195 0.000) 12.196 9.535 ( -0.150 -4.744 0.000) 4.746 9.535 ( -0.089 -5.349 0.000) 5.350 10.011 ( 0.524 -0.941 0.000) 1.077 10.040 ( -0.679 -1.542 0.000) 1.685 10.458 ( 4.381 -7.407 0.000) 8.606 10.589 ( -1.464 -11.186 0.000) 11.282 ======================= Grid point 17 (12/105) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -4.299 10.579 0.000) 11.419 1.430 ( 4.299 10.579 0.000) 11.419 1.514 ( -4.325 13.081 0.000) 13.777 1.514 ( 4.325 13.081 0.000) 13.777 2.166 ( -4.090 3.014 0.000) 5.081 2.166 ( 4.090 3.014 0.000) 5.081 2.392 ( -1.418 1.286 0.000) 1.914 2.392 ( 1.418 1.286 0.000) 1.914 2.534 ( -1.745 1.477 0.000) 2.287 2.534 ( 1.745 1.477 0.000) 2.287 2.684 ( -4.122 1.931 0.000) 4.552 2.684 ( 4.122 1.931 0.000) 4.552 2.718 ( -2.304 15.020 0.000) 15.196 2.718 ( 2.304 15.020 0.000) 15.196 2.993 ( -0.923 2.395 0.000) 2.567 2.993 ( 0.923 2.395 0.000) 2.567 3.160 ( -6.137 5.911 0.000) 8.520 3.160 ( 6.137 5.911 0.000) 8.520 3.491 ( -6.724 7.194 0.000) 9.847 3.491 ( 6.724 7.194 0.000) 9.847 3.799 ( -2.870 1.870 0.000) 3.426 3.799 ( 2.870 1.870 0.000) 3.426 4.103 ( -6.627 -6.993 0.000) 9.635 4.103 ( 6.627 -6.993 0.000) 9.635 6.544 ( -1.899 2.418 0.000) 3.074 6.544 ( 1.899 2.418 0.000) 3.074 6.965 ( -2.269 1.134 0.000) 2.537 6.965 ( 2.269 1.134 0.000) 2.537 7.064 ( -0.706 -1.294 0.000) 1.474 7.064 ( 0.706 -1.294 0.000) 1.474 7.345 ( -0.933 0.064 0.000) 0.936 7.345 ( 0.933 0.064 0.000) 0.936 7.568 ( -0.660 5.188 0.000) 5.229 7.568 ( 0.660 5.188 0.000) 5.229 7.757 ( -0.890 4.521 0.000) 4.608 7.757 ( 0.890 4.521 0.000) 4.608 7.928 ( -2.071 11.633 0.000) 11.815 7.928 ( 2.071 11.633 0.000) 11.815 8.321 ( -9.869 11.083 0.000) 14.840 8.321 ( 9.869 11.083 0.000) 14.840 8.911 ( -0.644 11.092 0.000) 11.110 8.911 ( 0.644 11.092 0.000) 11.110 9.534 ( -0.035 -5.131 0.000) 5.132 9.534 ( 0.035 -5.131 0.000) 5.132 10.025 ( -0.852 -1.234 0.000) 1.500 10.025 ( 0.852 -1.234 0.000) 1.500 10.541 ( -3.628 -10.035 0.000) 10.671 10.541 ( 3.628 -10.035 0.000) 10.671 ======================= Grid point 20 (13/105) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.000 15.841 0.000) 15.841 1.621 ( 0.000 17.038 0.000) 17.038 1.970 ( 0.000 5.181 0.000) 5.181 1.991 ( 0.000 3.701 0.000) 3.701 2.013 ( 0.000 4.670 0.000) 4.670 2.078 ( 0.000 -1.009 0.000) 1.009 2.325 ( 0.000 -2.123 0.000) 2.123 2.379 ( 0.000 -3.044 0.000) 3.044 2.471 ( 0.000 1.491 0.000) 1.491 2.566 ( 0.000 1.345 0.000) 1.345 2.652 ( 0.000 -0.848 0.000) 0.848 2.813 ( 0.000 -1.475 0.000) 1.475 2.887 ( 0.000 3.635 0.000) 3.635 2.914 ( 0.000 5.482 0.000) 5.482 3.027 ( 0.000 -0.204 0.000) 0.204 3.039 ( 0.000 0.017 0.000) 0.017 3.210 ( 0.000 13.867 0.000) 13.867 3.366 ( 0.000 -1.456 0.000) 1.456 3.591 ( 0.000 -6.682 0.000) 6.682 3.638 ( 0.000 13.031 0.000) 13.031 3.798 ( 0.000 1.271 0.000) 1.271 3.989 ( 0.000 11.388 0.000) 11.388 4.024 ( 0.000 13.930 0.000) 13.930 4.056 ( 0.000 -7.989 0.000) 7.989 6.532 ( 0.000 2.008 0.000) 2.008 6.695 ( 0.000 4.808 0.000) 4.808 6.907 ( 0.000 -5.220 0.000) 5.220 6.973 ( 0.000 4.593 0.000) 4.593 7.055 ( 0.000 -1.584 0.000) 1.584 7.066 ( 0.000 1.251 0.000) 1.251 7.309 ( 0.000 -1.518 0.000) 1.518 7.349 ( 0.000 -2.608 0.000) 2.608 7.651 ( 0.000 5.839 0.000) 5.839 7.774 ( 0.000 8.864 0.000) 8.864 7.789 ( 0.000 2.538 0.000) 2.538 7.884 ( 0.000 5.256 0.000) 5.256 8.124 ( 0.000 8.745 0.000) 8.745 8.166 ( 0.000 12.972 0.000) 12.972 8.208 ( 0.000 3.361 0.000) 3.361 8.840 ( 0.000 -1.467 0.000) 1.467 9.023 ( 0.000 14.700 0.000) 14.700 9.109 ( 0.000 6.164 0.000) 6.164 9.421 ( 0.000 -6.122 0.000) 6.122 9.456 ( 0.000 -3.350 0.000) 3.350 9.995 ( 0.000 -0.242 0.000) 0.242 10.032 ( 0.000 0.372 0.000) 0.372 10.293 ( 0.000 -6.001 0.000) 6.001 10.407 ( 0.000 -8.011 0.000) 8.011 ======================= Grid point 21 (14/105) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.414 15.458 0.000) 15.464 1.637 ( 2.953 14.243 0.000) 14.546 1.810 ( -8.345 6.656 0.000) 10.675 1.877 ( -6.598 7.561 0.000) 10.035 2.111 ( 5.194 1.766 0.000) 5.486 2.246 ( 5.978 2.647 0.000) 6.537 2.299 ( 1.003 -3.632 0.000) 3.768 2.423 ( 4.041 -3.369 0.000) 5.261 2.453 ( -1.833 1.349 0.000) 2.276 2.566 ( -0.299 0.703 0.000) 0.764 2.652 ( 0.131 -0.898 0.000) 0.907 2.768 ( -4.549 -2.477 0.000) 5.179 2.892 ( 0.466 4.058 0.000) 4.084 2.910 ( -0.343 5.311 0.000) 5.323 3.030 ( 0.191 0.146 0.000) 0.240 3.036 ( -0.213 0.728 0.000) 0.758 3.246 ( 3.276 11.467 0.000) 11.926 3.353 ( -1.352 0.093 0.000) 1.355 3.590 ( -0.249 -3.152 0.000) 3.162 3.602 ( -2.195 8.182 0.000) 8.471 3.858 ( 4.743 6.041 0.000) 7.680 3.982 ( -0.613 7.572 0.000) 7.597 4.010 ( -1.312 12.961 0.000) 13.028 4.039 ( -1.591 -6.185 0.000) 6.386 6.552 ( 1.976 2.352 0.000) 3.072 6.663 ( -2.858 4.303 0.000) 5.165 6.920 ( 1.334 -4.520 0.000) 4.712 6.981 ( -0.158 2.192 0.000) 2.198 7.051 ( 0.188 -0.301 0.000) 0.355 7.070 ( 0.194 1.451 0.000) 1.464 7.313 ( 0.437 -1.513 0.000) 1.575 7.342 ( -0.711 -2.256 0.000) 2.365 7.662 ( 1.178 6.197 0.000) 6.308 7.747 ( -2.452 8.372 0.000) 8.724 7.804 ( 1.520 2.923 0.000) 3.294 7.872 ( -1.221 4.757 0.000) 4.911 8.124 ( -0.050 8.670 0.000) 8.670 8.132 ( -1.140 8.948 0.000) 9.020 8.317 ( 8.530 7.462 0.000) 11.333 8.720 ( -10.064 3.996 0.000) 10.828 9.067 ( 2.666 9.724 0.000) 10.083 9.109 ( -0.094 6.419 0.000) 6.420 9.423 ( 0.292 -5.775 0.000) 5.783 9.448 ( -0.759 -3.723 0.000) 3.799 9.999 ( 0.477 -0.148 0.000) 0.499 10.026 ( -0.581 0.329 0.000) 0.668 10.319 ( 2.414 -6.527 0.000) 6.959 10.398 ( -0.992 -7.900 0.000) 7.962 ======================= Grid point 22 (15/105) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -2.553 11.413 0.000) 11.695 1.652 ( 2.553 11.413 0.000) 11.695 1.762 ( -4.376 11.231 0.000) 12.053 1.762 ( 4.376 11.231 0.000) 12.053 2.203 ( -4.320 0.315 0.000) 4.332 2.203 ( 4.320 0.315 0.000) 4.332 2.400 ( -3.939 1.073 0.000) 4.082 2.400 ( 3.939 1.073 0.000) 4.082 2.526 ( -4.872 -2.248 0.000) 5.366 2.526 ( 4.872 -2.248 0.000) 5.366 2.676 ( -3.309 -2.002 0.000) 3.868 2.676 ( 3.309 -2.002 0.000) 3.868 2.902 ( -0.523 4.813 0.000) 4.842 2.902 ( 0.523 4.813 0.000) 4.842 3.033 ( -0.127 0.752 0.000) 0.763 3.033 ( 0.127 0.752 0.000) 0.763 3.312 ( -3.045 5.311 0.000) 6.122 3.312 ( 3.045 5.311 0.000) 6.122 3.583 ( -0.108 3.362 0.000) 3.364 3.583 ( 0.108 3.362 0.000) 3.364 3.943 ( -3.678 9.068 0.000) 9.785 3.943 ( 3.678 9.068 0.000) 9.785 4.007 ( -1.331 0.615 0.000) 1.466 4.007 ( 1.331 0.615 0.000) 1.466 6.602 ( -3.130 3.256 0.000) 4.516 6.602 ( 3.130 3.256 0.000) 4.516 6.954 ( -2.037 -2.417 0.000) 3.161 6.954 ( 2.037 -2.417 0.000) 3.161 7.065 ( -0.755 1.717 0.000) 1.876 7.065 ( 0.755 1.717 0.000) 1.876 7.326 ( -0.867 -1.715 0.000) 1.921 7.326 ( 0.867 -1.715 0.000) 1.921 7.697 ( -2.378 7.217 0.000) 7.598 7.697 ( 2.378 7.217 0.000) 7.598 7.840 ( -1.979 3.800 0.000) 4.284 7.840 ( 1.979 3.800 0.000) 4.284 8.123 ( -0.034 8.566 0.000) 8.566 8.123 ( 0.034 8.566 0.000) 8.566 8.510 ( -11.110 7.118 0.000) 13.195 8.510 ( 11.110 7.118 0.000) 13.195 9.101 ( -0.895 7.289 0.000) 7.344 9.101 ( 0.895 7.289 0.000) 7.344 9.433 ( -0.705 -4.789 0.000) 4.841 9.433 ( 0.705 -4.789 0.000) 4.841 10.012 ( -0.796 0.129 0.000) 0.807 10.012 ( 0.796 0.129 0.000) 0.807 10.367 ( -2.227 -7.416 0.000) 7.743 10.367 ( 2.227 -7.416 0.000) 7.743 ======================= Grid point 25 (16/105) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 0.000 10.194 0.000) 10.194 1.921 ( 0.000 12.331 0.000) 12.331 2.052 ( 0.000 -1.017 0.000) 1.017 2.060 ( 0.000 3.821 0.000) 3.821 2.070 ( 0.000 1.195 0.000) 1.195 2.096 ( 0.000 6.746 0.000) 6.746 2.284 ( 0.000 -2.192 0.000) 2.192 2.322 ( 0.000 -2.022 0.000) 2.022 2.478 ( 0.000 -1.428 0.000) 1.428 2.599 ( 0.000 2.005 0.000) 2.005 2.600 ( 0.000 -4.290 0.000) 4.290 2.744 ( 0.000 -3.953 0.000) 3.953 2.942 ( 0.000 2.162 0.000) 2.162 2.989 ( 0.000 2.277 0.000) 2.277 3.018 ( 0.000 -0.509 0.000) 0.509 3.026 ( 0.000 -1.098 0.000) 1.098 3.331 ( 0.000 -1.229 0.000) 1.229 3.392 ( 0.000 5.050 0.000) 5.050 3.468 ( 0.000 -5.364 0.000) 5.364 3.730 ( 0.000 -4.482 0.000) 4.482 3.925 ( 0.000 9.525 0.000) 9.525 4.026 ( 0.000 5.384 0.000) 5.384 4.225 ( 0.000 10.672 0.000) 10.672 4.261 ( 0.000 9.514 0.000) 9.514 6.578 ( 0.000 2.506 0.000) 2.506 6.790 ( 0.000 4.671 0.000) 4.671 6.802 ( 0.000 -5.135 0.000) 5.135 7.001 ( 0.000 -1.999 0.000) 1.999 7.080 ( 0.000 4.128 0.000) 4.128 7.100 ( 0.000 2.178 0.000) 2.178 7.271 ( 0.000 -2.307 0.000) 2.307 7.290 ( 0.000 -3.151 0.000) 3.151 7.763 ( 0.000 4.720 0.000) 4.720 7.829 ( 0.000 1.459 0.000) 1.459 7.939 ( 0.000 6.935 0.000) 6.935 7.976 ( 0.000 3.857 0.000) 3.857 8.288 ( 0.000 4.760 0.000) 4.760 8.309 ( 0.000 9.616 0.000) 9.616 8.358 ( 0.000 6.455 0.000) 6.455 8.782 ( 0.000 -4.401 0.000) 4.401 9.167 ( 0.000 0.285 0.000) 0.285 9.250 ( 0.000 8.118 0.000) 8.118 9.296 ( 0.000 -6.136 0.000) 6.136 9.408 ( 0.000 -1.532 0.000) 1.532 9.997 ( 0.000 0.535 0.000) 0.535 10.062 ( 0.000 2.454 0.000) 2.454 10.175 ( 0.000 -5.621 0.000) 5.621 10.277 ( 0.000 -5.215 0.000) 5.215 ======================= Grid point 26 (17/105) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.079 9.140 0.000) 9.141 1.902 ( -1.699 12.097 0.000) 12.215 1.953 ( -3.012 7.088 0.000) 7.701 2.002 ( -3.194 5.342 0.000) 6.224 2.123 ( 2.970 -0.310 0.000) 2.986 2.233 ( -0.856 -2.805 0.000) 2.932 2.278 ( 8.659 -0.695 0.000) 8.687 2.364 ( 3.008 -0.650 0.000) 3.077 2.461 ( -1.774 -1.733 0.000) 2.480 2.581 ( -2.329 1.207 0.000) 2.624 2.608 ( 0.768 -3.391 0.000) 3.476 2.697 ( -4.213 -3.353 0.000) 5.385 2.951 ( 0.808 2.192 0.000) 2.336 2.983 ( -0.595 2.237 0.000) 2.315 3.024 ( 0.437 -0.527 0.000) 0.684 3.029 ( 0.192 -0.954 0.000) 0.973 3.335 ( 0.493 -0.689 0.000) 0.847 3.379 ( -1.254 3.439 0.000) 3.660 3.498 ( 2.987 -5.179 0.000) 5.978 3.667 ( -4.931 -3.237 0.000) 5.899 3.990 ( 5.039 7.780 0.000) 9.270 4.071 ( 4.389 7.145 0.000) 8.386 4.184 ( -3.878 10.426 0.000) 11.124 4.239 ( -2.512 9.205 0.000) 9.541 6.603 ( 2.593 2.768 0.000) 3.793 6.749 ( -3.715 4.275 0.000) 5.663 6.825 ( 2.426 -4.726 0.000) 5.313 6.965 ( -3.434 -2.551 0.000) 4.278 7.098 ( 1.368 3.681 0.000) 3.927 7.107 ( 0.619 2.308 0.000) 2.389 7.275 ( 0.396 -2.275 0.000) 2.310 7.290 ( -0.077 -2.788 0.000) 2.789 7.780 ( 1.854 5.039 0.000) 5.369 7.852 ( 2.226 1.762 0.000) 2.839 7.902 ( -3.373 6.531 0.000) 7.351 7.955 ( -2.058 3.421 0.000) 3.992 8.280 ( 0.106 6.830 0.000) 6.831 8.304 ( -0.481 9.329 0.000) 9.341 8.442 ( 7.133 4.345 0.000) 8.352 8.730 ( -5.273 -2.321 0.000) 5.762 9.174 ( 0.701 0.703 0.000) 0.993 9.227 ( -1.905 5.787 0.000) 6.093 9.309 ( 1.385 -5.490 0.000) 5.662 9.391 ( -1.768 -2.055 0.000) 2.711 10.007 ( 1.021 0.987 0.000) 1.420 10.054 ( -0.833 2.320 0.000) 2.465 10.199 ( 2.144 -5.486 0.000) 5.891 10.269 ( -0.925 -5.257 0.000) 5.338 ======================= Grid point 27 (18/105) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -0.867 10.374 0.000) 10.410 1.873 ( 0.867 10.374 0.000) 10.410 1.951 ( -1.868 7.675 0.000) 7.900 1.951 ( 1.868 7.675 0.000) 7.900 2.181 ( -3.036 -2.018 0.000) 3.646 2.181 ( 3.036 -2.018 0.000) 3.646 2.414 ( -3.047 -3.438 0.000) 4.594 2.414 ( 3.047 -3.438 0.000) 4.594 2.476 ( -8.590 0.776 0.000) 8.625 2.476 ( 8.590 0.776 0.000) 8.625 2.632 ( -1.995 -2.122 0.000) 2.912 2.632 ( 1.995 -2.122 0.000) 2.912 2.968 ( -0.906 2.233 0.000) 2.409 2.968 ( 0.906 2.233 0.000) 2.409 3.030 ( -0.150 -0.700 0.000) 0.716 3.030 ( 0.150 -0.700 0.000) 0.716 3.353 ( -1.278 0.905 0.000) 1.566 3.353 ( 1.278 0.905 0.000) 1.566 3.573 ( -4.589 -4.251 0.000) 6.255 3.573 ( 4.589 -4.251 0.000) 6.255 4.091 ( -5.380 9.204 0.000) 10.661 4.091 ( 5.380 9.204 0.000) 10.661 4.166 ( -4.838 8.493 0.000) 9.774 4.166 ( 4.838 8.493 0.000) 9.774 6.670 ( -4.129 3.465 0.000) 5.390 6.670 ( 4.129 3.465 0.000) 5.390 6.889 ( -3.978 -3.711 0.000) 5.440 6.889 ( 3.978 -3.711 0.000) 5.440 7.114 ( -0.153 2.849 0.000) 2.853 7.114 ( 0.153 2.849 0.000) 2.853 7.284 ( -0.476 -2.361 0.000) 2.408 7.284 ( 0.476 -2.361 0.000) 2.408 7.832 ( -3.456 5.790 0.000) 6.743 7.832 ( 3.456 5.790 0.000) 6.743 7.904 ( -2.980 2.521 0.000) 3.904 7.904 ( 2.980 2.521 0.000) 3.904 8.291 ( -0.810 8.441 0.000) 8.480 8.291 ( 0.810 8.441 0.000) 8.480 8.595 ( -8.183 1.486 0.000) 8.317 8.595 ( 8.183 1.486 0.000) 8.317 9.194 ( -1.391 2.375 0.000) 2.752 9.194 ( 1.391 2.375 0.000) 2.752 9.347 ( -2.435 -3.783 0.000) 4.499 9.347 ( 2.435 -3.783 0.000) 4.499 10.032 ( -1.386 1.820 0.000) 2.288 10.032 ( 1.386 1.820 0.000) 2.288 10.241 ( -1.970 -5.346 0.000) 5.697 10.241 ( 1.970 -5.346 0.000) 5.697 ======================= Grid point 30 (19/105) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 0.000 4.071 0.000) 4.071 2.042 ( 0.000 -0.227 0.000) 0.227 2.049 ( 0.000 2.001 0.000) 2.001 2.072 ( 0.000 -0.630 0.000) 0.630 2.190 ( 0.000 2.216 0.000) 2.216 2.212 ( 0.000 10.091 0.000) 10.091 2.235 ( 0.000 -2.593 0.000) 2.593 2.351 ( 0.000 5.586 0.000) 5.586 2.391 ( 0.000 -7.198 0.000) 7.198 2.487 ( 0.000 -6.813 0.000) 6.813 2.642 ( 0.000 2.183 0.000) 2.183 2.684 ( 0.000 -2.175 0.000) 2.175 2.976 ( 0.000 1.376 0.000) 1.376 3.002 ( 0.000 -1.262 0.000) 1.262 3.012 ( 0.000 0.274 0.000) 0.274 3.012 ( 0.000 -0.032 0.000) 0.032 3.332 ( 0.000 1.339 0.000) 1.339 3.381 ( 0.000 -3.402 0.000) 3.402 3.483 ( 0.000 4.971 0.000) 4.971 3.601 ( 0.000 -6.744 0.000) 6.744 4.087 ( 0.000 5.419 0.000) 5.419 4.120 ( 0.000 2.125 0.000) 2.125 4.379 ( 0.000 4.334 0.000) 4.334 4.391 ( 0.000 3.134 0.000) 3.134 6.633 ( 0.000 3.166 0.000) 3.166 6.707 ( 0.000 -4.249 0.000) 4.249 6.877 ( 0.000 4.003 0.000) 4.003 6.949 ( 0.000 -3.119 0.000) 3.119 7.153 ( 0.000 3.081 0.000) 3.081 7.159 ( 0.000 3.660 0.000) 3.660 7.217 ( 0.000 -3.090 0.000) 3.090 7.227 ( 0.000 -3.186 0.000) 3.186 7.829 ( 0.000 1.959 0.000) 1.959 7.846 ( 0.000 0.143 0.000) 0.143 8.030 ( 0.000 2.080 0.000) 2.080 8.032 ( 0.000 1.579 0.000) 1.579 8.387 ( 0.000 4.383 0.000) 4.383 8.429 ( 0.000 0.652 0.000) 0.652 8.500 ( 0.000 9.219 0.000) 9.219 8.666 ( 0.000 -7.210 0.000) 7.210 9.158 ( 0.000 -0.117 0.000) 0.117 9.192 ( 0.000 -3.737 0.000) 3.737 9.357 ( 0.000 2.958 0.000) 2.958 9.388 ( 0.000 -0.778 0.000) 0.778 10.020 ( 0.000 1.861 0.000) 1.861 10.077 ( 0.000 -3.945 0.000) 3.945 10.121 ( 0.000 3.223 0.000) 3.223 10.190 ( 0.000 -3.777 0.000) 3.777 ======================= Grid point 31 (20/105) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 0.971 5.478 0.000) 5.563 2.044 ( -0.333 2.976 0.000) 2.995 2.058 ( 0.827 2.252 0.000) 2.399 2.082 ( 0.652 -0.655 0.000) 0.924 2.182 ( -2.577 9.121 0.000) 9.478 2.189 ( -1.930 -1.203 0.000) 2.274 2.217 ( 1.690 -3.483 0.000) 3.871 2.361 ( -3.040 -7.694 0.000) 8.273 2.419 ( 5.609 4.731 0.000) 7.338 2.522 ( 3.159 -5.038 0.000) 5.947 2.617 ( -2.806 1.985 0.000) 3.438 2.652 ( -2.954 -1.602 0.000) 3.361 2.984 ( 0.690 1.263 0.000) 1.440 3.007 ( 0.431 -1.146 0.000) 1.224 3.008 ( -0.353 0.527 0.000) 0.634 3.015 ( 0.082 -0.331 0.000) 0.341 3.347 ( 1.507 1.857 0.000) 2.392 3.405 ( 2.521 -3.915 0.000) 4.657 3.450 ( -2.948 4.348 0.000) 5.253 3.556 ( -4.020 -6.067 0.000) 7.278 4.140 ( 4.893 5.327 0.000) 7.233 4.173 ( 4.893 2.060 0.000) 5.309 4.341 ( -3.707 4.705 0.000) 5.990 4.361 ( -3.087 2.746 0.000) 4.132 6.663 ( 2.991 3.274 0.000) 4.435 6.736 ( 2.972 -4.105 0.000) 5.068 6.831 ( -4.227 3.894 0.000) 5.748 6.904 ( -4.146 -3.386 0.000) 5.353 7.161 ( 0.717 3.013 0.000) 3.097 7.170 ( 0.697 3.400 0.000) 3.471 7.222 ( 0.531 -2.970 0.000) 3.017 7.233 ( 0.354 -2.963 0.000) 2.984 7.853 ( 2.401 2.208 0.000) 3.262 7.872 ( 2.584 0.151 0.000) 2.589 7.991 ( -3.498 2.374 0.000) 4.228 8.002 ( -2.881 1.094 0.000) 3.082 8.409 ( 2.107 5.607 0.000) 5.990 8.478 ( 4.439 -0.898 0.000) 4.529 8.488 ( -1.203 8.790 0.000) 8.872 8.642 ( -2.515 -6.307 0.000) 6.790 9.175 ( 1.761 0.410 0.000) 1.808 9.215 ( 2.324 -3.635 0.000) 4.314 9.308 ( -4.171 2.899 0.000) 5.080 9.355 ( -3.362 -1.890 0.000) 3.857 10.041 ( 1.922 2.382 0.000) 3.061 10.104 ( 2.338 -3.975 0.000) 4.612 10.111 ( -1.043 3.188 0.000) 3.354 10.180 ( -1.032 -3.825 0.000) 3.962 ======================= Grid point 32 (21/105) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -0.686 5.141 0.000) 5.186 2.037 ( 0.686 5.141 0.000) 5.186 2.077 ( -1.374 3.410 0.000) 3.676 2.077 ( 1.374 3.410 0.000) 3.676 2.154 ( -0.616 1.954 0.000) 2.049 2.154 ( 0.616 1.954 0.000) 2.049 2.285 ( -4.386 -7.695 0.000) 8.858 2.285 ( 4.386 -7.695 0.000) 8.858 2.532 ( -5.649 3.205 0.000) 6.495 2.532 ( 5.649 3.205 0.000) 6.495 2.589 ( -3.505 -2.402 0.000) 4.249 2.589 ( 3.505 -2.402 0.000) 4.249 2.998 ( -0.671 0.937 0.000) 1.153 2.998 ( 0.671 0.937 0.000) 1.153 3.014 ( -0.216 -0.800 0.000) 0.829 3.014 ( 0.216 -0.800 0.000) 0.829 3.390 ( -2.941 3.064 0.000) 4.247 3.390 ( 2.941 3.064 0.000) 4.247 3.472 ( -4.264 -4.982 0.000) 6.557 3.472 ( 4.264 -4.982 0.000) 6.557 4.247 ( -5.750 5.164 0.000) 7.728 4.247 ( 5.750 5.164 0.000) 7.728 4.277 ( -5.353 2.222 0.000) 5.796 4.277 ( 5.353 2.222 0.000) 5.796 6.740 ( -4.772 3.573 0.000) 5.961 6.740 ( 4.772 3.573 0.000) 5.961 6.813 ( -4.778 -3.772 0.000) 6.087 6.813 ( 4.778 -3.772 0.000) 6.087 7.174 ( -0.366 3.034 0.000) 3.056 7.174 ( 0.366 3.034 0.000) 3.056 7.233 ( -0.391 -2.810 0.000) 2.838 7.233 ( 0.391 -2.810 0.000) 2.838 7.916 ( -3.944 2.514 0.000) 4.677 7.916 ( 3.944 2.514 0.000) 4.677 7.935 ( -3.733 0.427 0.000) 3.758 7.935 ( 3.733 0.427 0.000) 3.758 8.454 ( -2.269 7.493 0.000) 7.829 8.454 ( 2.269 7.493 0.000) 7.829 8.571 ( -4.669 -3.806 0.000) 6.024 8.571 ( 4.669 -3.806 0.000) 6.024 9.227 ( -3.723 1.805 0.000) 4.137 9.227 ( 3.723 1.805 0.000) 4.137 9.278 ( -4.085 -3.154 0.000) 5.162 9.278 ( 4.085 -3.154 0.000) 5.162 10.081 ( -2.006 2.975 0.000) 3.588 10.081 ( 2.006 2.975 0.000) 3.588 10.150 ( -2.137 -3.925 0.000) 4.469 10.150 ( 2.137 -3.925 0.000) 4.469 ======================= Grid point 65 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 0.000 18.879) 18.879 0.570 ( 0.000 0.000 27.038) 27.038 0.953 ( 0.000 0.000 46.084) 46.084 1.046 ( 0.000 0.000 3.883) 3.883 1.531 ( 0.000 0.000 -9.339) 9.339 1.872 ( 0.000 0.000 -4.457) 4.457 1.955 ( 0.000 0.000 0.234) 0.234 2.080 ( 0.000 0.000 -0.836) 0.836 2.322 ( 0.000 0.000 -7.708) 7.708 2.472 ( 0.000 0.000 -5.320) 5.320 2.485 ( 0.000 0.000 -3.272) 3.272 2.486 ( 0.000 0.000 -3.444) 3.444 2.569 ( 0.000 0.000 5.624) 5.624 2.693 ( 0.000 0.000 1.594) 1.594 2.869 ( 0.000 0.000 2.558) 2.558 2.893 ( 0.000 0.000 2.298) 2.298 3.006 ( 0.000 0.000 10.251) 10.251 3.116 ( 0.000 0.000 0.027) 0.027 3.160 ( 0.000 0.000 5.346) 5.346 3.353 ( 0.000 0.000 3.560) 3.560 3.768 ( 0.000 0.000 -11.989) 11.989 3.952 ( 0.000 0.000 -2.243) 2.243 4.217 ( 0.000 0.000 4.314) 4.314 4.497 ( 0.000 0.000 -5.430) 5.430 6.371 ( 0.000 0.000 4.067) 4.067 6.531 ( 0.000 0.000 2.691) 2.691 6.595 ( 0.000 0.000 2.784) 2.784 6.659 ( 0.000 0.000 -5.892) 5.892 7.020 ( 0.000 0.000 0.338) 0.338 7.070 ( 0.000 0.000 -3.808) 3.808 7.124 ( 0.000 0.000 -2.431) 2.431 7.226 ( 0.000 0.000 -1.016) 1.016 7.291 ( 0.000 0.000 2.021) 2.021 7.385 ( 0.000 0.000 -0.809) 0.809 7.520 ( 0.000 0.000 -4.397) 4.397 7.538 ( 0.000 0.000 -6.635) 6.635 7.593 ( 0.000 0.000 1.688) 1.688 7.609 ( 0.000 0.000 0.514) 0.514 7.750 ( 0.000 0.000 6.245) 6.245 7.879 ( 0.000 0.000 4.301) 4.301 7.900 ( 0.000 0.000 2.847) 2.847 8.792 ( 0.000 0.000 -9.838) 9.838 9.700 ( 0.000 0.000 -3.038) 3.038 9.729 ( 0.000 0.000 -0.637) 0.637 10.134 ( 0.000 0.000 7.278) 7.278 10.529 ( 0.000 0.000 -1.917) 1.917 10.581 ( 0.000 0.000 -1.668) 1.668 11.089 ( 0.000 0.000 -8.892) 8.892 ======================= Grid point 66 (23/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 11.747 0.000 13.281) 17.731 0.588 ( 10.937 0.000 16.920) 20.147 0.970 ( -7.606 0.000 4.803) 8.996 1.296 ( 5.293 0.000 15.670) 16.540 1.339 ( 4.762 0.000 11.589) 12.529 1.978 ( 2.163 0.000 0.025) 2.164 1.979 ( 7.568 0.000 -6.848) 10.207 2.065 ( -1.495 0.000 -0.712) 1.656 2.269 ( -4.985 0.000 -7.585) 9.077 2.342 ( -17.290 0.000 12.116) 21.113 2.485 ( 0.017 0.000 -3.306) 3.306 2.486 ( -0.006 0.000 -3.414) 3.414 2.558 ( 4.549 0.000 -2.006) 4.972 2.754 ( -2.936 0.000 4.702) 5.543 2.873 ( 0.342 0.000 2.517) 2.540 2.889 ( -0.343 0.000 2.334) 2.359 2.977 ( 4.553 0.000 -2.709) 5.298 3.111 ( -0.923 0.000 -0.240) 0.954 3.181 ( 1.805 0.000 1.977) 2.677 3.365 ( -4.443 0.000 -1.431) 4.668 3.796 ( 7.321 0.000 -1.619) 7.498 4.041 ( 3.029 0.000 -3.364) 4.527 4.217 ( 2.261 0.000 2.013) 3.027 4.461 ( -4.219 0.000 -5.991) 7.328 6.397 ( 2.642 0.000 3.927) 4.732 6.551 ( -3.983 0.000 3.049) 5.016 6.569 ( 3.177 0.000 -1.258) 3.417 6.657 ( -0.474 0.000 -5.631) 5.651 7.049 ( -1.399 0.000 -2.764) 3.098 7.060 ( 3.639 0.000 0.068) 3.640 7.106 ( -3.555 0.000 0.025) 3.555 7.201 ( -2.454 0.000 -0.858) 2.600 7.235 ( -0.461 0.000 3.989) 4.016 7.340 ( -4.012 0.000 1.650) 4.338 7.512 ( 2.009 0.000 2.043) 2.865 7.524 ( 0.333 0.000 -4.750) 4.762 7.537 ( -0.176 0.000 -6.270) 6.273 7.610 ( -1.552 0.000 0.022) 1.552 7.882 ( 0.295 0.000 4.076) 4.087 7.897 ( -0.307 0.000 3.049) 3.064 8.073 ( 17.601 0.000 -4.735) 18.227 8.611 ( -13.570 0.000 -1.336) 13.635 9.705 ( 0.441 0.000 -2.574) 2.612 9.723 ( -0.457 0.000 -1.084) 1.176 10.147 ( 1.535 0.000 7.321) 7.480 10.286 ( -7.296 0.000 9.145) 11.699 10.913 ( 11.914 0.000 -17.376) 21.068 11.083 ( -0.836 0.000 -10.037) 10.071 ======================= Grid point 67 (24/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -12.227 0.000 7.669) 14.433 0.774 ( 12.227 0.000 7.669) 14.433 0.933 ( -21.191 0.000 -1.066) 21.218 0.933 ( 21.191 0.000 -1.066) 21.218 1.860 ( -26.618 0.000 21.350) 34.123 1.860 ( 26.618 0.000 21.350) 34.123 2.026 ( -2.483 0.000 -0.382) 2.512 2.026 ( 2.483 0.000 -0.382) 2.512 2.153 ( -6.164 0.000 -5.462) 8.236 2.153 ( 6.164 0.000 -5.462) 8.236 2.485 ( -0.020 0.000 -3.362) 3.362 2.485 ( 0.020 0.000 -3.362) 3.362 2.665 ( -5.500 0.000 1.516) 5.705 2.665 ( 5.500 0.000 1.516) 5.705 2.881 ( -0.485 0.000 2.423) 2.471 2.881 ( 0.485 0.000 2.423) 2.471 3.071 ( -3.585 0.000 -3.500) 5.010 3.071 ( 3.585 0.000 -3.500) 5.010 3.246 ( -5.451 0.000 -0.841) 5.515 3.246 ( 5.451 0.000 -0.841) 5.515 3.970 ( -8.278 0.000 1.468) 8.407 3.970 ( 8.278 0.000 1.468) 8.407 4.340 ( -7.859 0.000 -4.572) 9.092 4.340 ( 7.859 0.000 -4.572) 9.092 6.466 ( -4.381 0.000 3.542) 5.634 6.466 ( 4.381 0.000 3.542) 5.634 6.628 ( -2.546 0.000 -4.374) 5.061 6.628 ( 2.546 0.000 -4.374) 5.061 7.045 ( -1.539 0.000 0.130) 1.545 7.045 ( 1.539 0.000 0.130) 1.545 7.138 ( -3.992 0.000 -0.443) 4.016 7.138 ( 3.992 0.000 -0.443) 4.016 7.273 ( -3.043 0.000 1.774) 3.522 7.273 ( 3.043 0.000 1.774) 3.522 7.531 ( -0.397 0.000 -5.503) 5.517 7.531 ( 0.397 0.000 -5.503) 5.517 7.566 ( -2.854 0.000 0.335) 2.874 7.566 ( 2.854 0.000 0.335) 2.874 7.889 ( -0.433 0.000 3.550) 3.577 7.889 ( 0.433 0.000 3.550) 3.577 8.357 ( -13.155 0.000 -2.059) 13.315 8.357 ( 13.155 0.000 -2.059) 13.315 9.714 ( -0.488 0.000 -1.836) 1.899 9.714 ( 0.488 0.000 -1.836) 1.899 10.194 ( -3.302 0.000 7.911) 8.572 10.194 ( 3.302 0.000 7.911) 8.572 11.045 ( -3.540 0.000 -13.404) 13.864 11.045 ( 3.540 0.000 -13.404) 13.864 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.00 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 10.286 19.895) 22.397 0.746 ( 0.000 16.366 18.394) 24.621 1.228 ( 0.000 29.043 27.979) 40.327 1.349 ( 0.000 24.917 3.483) 25.159 1.576 ( 0.000 4.893 -8.259) 9.599 1.842 ( 0.000 -1.519 -3.058) 3.414 1.949 ( 0.000 -0.401 1.382) 1.439 2.200 ( 0.000 9.208 -2.749) 9.610 2.323 ( 0.000 1.045 -6.768) 6.848 2.490 ( 0.000 0.736 -2.786) 2.881 2.514 ( 0.000 0.144 -2.446) 2.450 2.517 ( 0.000 2.764 -3.059) 4.123 2.568 ( 0.000 2.904 1.535) 3.285 2.681 ( 0.000 -0.841 2.502) 2.639 2.903 ( 0.000 2.908 1.880) 3.463 2.931 ( 0.000 3.231 3.594) 4.833 3.014 ( 0.000 1.378 9.285) 9.387 3.101 ( 0.000 -1.452 0.032) 1.452 3.214 ( 0.000 6.946 4.396) 8.220 3.347 ( 0.000 -0.260 3.844) 3.853 3.741 ( 0.000 -2.189 -10.850) 11.069 3.922 ( 0.000 -2.739 -1.794) 3.274 4.182 ( 0.000 -3.430 4.678) 5.801 4.462 ( 0.000 -3.504 -5.371) 6.413 6.482 ( 0.000 1.734 -3.524) 3.928 6.531 ( 0.000 0.279 2.228) 2.246 6.766 ( 0.000 4.316 -0.883) 4.406 6.810 ( 0.000 19.691 1.688) 19.764 7.000 ( 0.000 -0.007 -2.015) 2.015 7.054 ( 0.000 -1.326 -4.311) 4.511 7.141 ( 0.000 1.423 -0.660) 1.569 7.279 ( 0.000 3.881 0.187) 3.886 7.380 ( 0.000 -0.355 -0.585) 0.685 7.386 ( 0.000 4.168 -2.728) 4.982 7.558 ( 0.000 3.493 -3.056) 4.641 7.566 ( 0.000 1.238 -3.605) 3.811 7.619 ( 0.000 2.509 -0.865) 2.654 7.775 ( 0.000 2.580 4.889) 5.528 7.870 ( 0.000 14.904 -9.407) 17.624 7.975 ( 0.000 9.908 3.465) 10.496 8.014 ( 0.000 15.939 -6.141) 17.082 8.788 ( 0.000 0.135 -7.319) 7.320 9.674 ( 0.000 -2.543 -3.008) 3.939 9.695 ( 0.000 -3.224 -0.791) 3.319 10.117 ( 0.000 -1.566 6.576) 6.759 10.338 ( 0.000 -11.069 7.944) 13.625 10.557 ( 0.000 -2.372 -1.643) 2.886 11.001 ( 0.000 -8.312 -7.831) 11.420 ======================= Grid point 71 (26/105) ======================= q-point: ( 0.25 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 8.957 10.392 12.888) 18.823 0.897 ( 9.714 21.095 10.584) 25.522 1.266 ( -6.522 24.247 4.729) 25.550 1.331 ( -11.379 3.829 1.255) 12.072 1.492 ( 13.668 18.073 18.801) 29.443 1.950 ( 6.671 -0.098 -4.258) 7.915 1.960 ( 0.792 -1.062 2.256) 2.617 2.192 ( -1.241 8.501 -3.151) 9.150 2.283 ( -3.557 2.774 -5.813) 7.357 2.418 ( -11.744 5.923 6.897) 14.852 2.507 ( -0.026 1.325 -2.478) 2.811 2.509 ( -0.227 1.184 -2.061) 2.388 2.552 ( 3.680 0.849 -1.581) 4.094 2.718 ( -2.054 -2.045 4.745) 5.560 2.891 ( -0.124 1.912 2.380) 3.055 2.913 ( 0.488 2.675 1.209) 2.976 3.034 ( 2.225 4.435 0.216) 4.966 3.102 ( -0.320 -0.243 0.278) 0.488 3.170 ( 0.133 0.139 2.856) 2.862 3.367 ( -4.128 1.390 -0.968) 4.462 3.773 ( 6.973 -2.254 -1.473) 7.475 4.003 ( 2.750 -3.423 -3.015) 5.326 4.185 ( 2.362 -3.081 2.417) 4.573 4.420 ( -4.415 -3.698 -5.187) 7.751 6.479 ( 0.436 2.080 -0.641) 2.220 6.536 ( -0.415 -0.870 0.652) 1.164 6.759 ( 0.162 9.977 -1.033) 10.031 6.810 ( -0.222 15.158 -1.387) 15.223 7.012 ( 0.570 -0.272 -2.318) 2.402 7.058 ( 0.472 0.448 -3.289) 3.352 7.148 ( 0.650 1.649 0.739) 1.920 7.254 ( -3.113 5.460 0.502) 6.305 7.326 ( -1.988 3.504 -1.039) 4.160 7.397 ( -3.482 5.188 -0.699) 6.287 7.532 ( -0.849 2.034 0.896) 2.380 7.569 ( 0.560 3.977 -3.232) 5.155 7.596 ( -2.085 6.497 -2.648) 7.319 7.622 ( -2.970 2.585 0.067) 3.939 7.934 ( 1.156 5.017 1.521) 5.369 7.959 ( -0.571 6.685 2.310) 7.096 8.207 ( 12.807 12.333 -7.794) 19.413 8.649 ( -11.173 3.596 -2.704) 12.045 9.678 ( 0.353 -2.686 -2.585) 3.745 9.692 ( -0.264 -3.008 -1.307) 3.290 10.130 ( 1.405 -1.652 6.588) 6.936 10.240 ( -4.818 -3.981 8.212) 10.320 10.765 ( 12.229 -10.456 -8.873) 18.374 10.988 ( -1.534 -8.759 -8.508) 12.307 ======================= Grid point 72 (27/105) ======================= q-point: (-0.50 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -15.396 7.608 1.547) 17.243 0.971 ( 15.396 7.608 1.547) 17.243 1.114 ( -7.256 21.807 4.856) 23.489 1.114 ( 7.256 21.807 4.856) 23.489 1.848 ( -15.154 3.319 14.360) 21.139 1.848 ( 15.154 3.319 14.360) 21.139 2.090 ( -7.980 2.724 -1.813) 8.625 2.090 ( 7.980 2.724 -1.813) 8.625 2.251 ( -2.550 9.980 -0.346) 10.307 2.251 ( 2.550 9.980 -0.346) 10.307 2.506 ( -0.081 1.588 -2.561) 3.014 2.506 ( 0.081 1.588 -2.561) 3.014 2.640 ( -4.766 -1.471 2.705) 5.674 2.640 ( 4.766 -1.471 2.705) 5.674 2.909 ( -0.934 2.272 0.850) 2.599 2.909 ( 0.934 2.272 0.850) 2.599 3.080 ( -1.908 1.033 -1.862) 2.859 3.080 ( 1.908 1.033 -1.862) 2.859 3.242 ( -6.557 0.713 -0.365) 6.606 3.242 ( 6.557 0.713 -0.365) 6.606 3.937 ( -7.799 -3.092 1.395) 8.505 3.937 ( 7.799 -3.092 1.395) 8.505 4.301 ( -7.448 -3.464 -3.774) 9.040 4.301 ( 7.448 -3.464 -3.774) 9.040 6.506 ( -2.081 0.632 0.719) 2.290 6.506 ( 2.081 0.632 0.719) 2.290 6.787 ( -2.077 12.505 -3.035) 13.034 6.787 ( 2.077 12.505 -3.035) 13.034 7.037 ( -2.197 1.628 -1.833) 3.293 7.037 ( 2.197 1.628 -1.833) 3.293 7.182 ( -3.091 4.206 1.351) 5.392 7.182 ( 3.091 4.206 1.351) 5.392 7.330 ( -2.113 4.562 0.903) 5.108 7.330 ( 2.113 4.562 0.903) 5.108 7.560 ( -2.093 1.865 -1.331) 3.103 7.560 ( 2.093 1.865 -1.331) 3.103 7.587 ( -1.333 3.416 -2.173) 4.262 7.587 ( 1.333 3.416 -2.173) 4.262 7.949 ( -0.565 5.728 2.199) 6.162 7.949 ( 0.565 5.728 2.199) 6.162 8.433 ( -11.182 7.201 -3.539) 13.763 8.433 ( 11.182 7.201 -3.539) 13.763 9.685 ( -0.410 -2.821 -1.962) 3.460 9.685 ( 0.410 -2.821 -1.962) 3.460 10.170 ( -2.787 -2.175 7.051) 7.888 10.170 ( 2.787 -2.175 7.051) 7.888 10.928 ( -5.206 -10.088 -10.046) 15.159 10.928 ( 5.206 -10.088 -10.046) 15.159 ======================= Grid point 75 (28/105) ======================= q-point: ( 0.00 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.000 16.396 10.144) 19.281 1.028 ( 0.000 14.453 16.819) 22.176 1.649 ( 0.000 7.859 -4.673) 9.144 1.798 ( 0.000 7.834 -1.127) 7.915 1.881 ( 0.000 14.059 1.493) 14.138 1.911 ( 0.000 14.056 2.621) 14.298 2.000 ( 0.000 20.109 9.878) 22.404 2.302 ( 0.000 2.074 -6.247) 6.583 2.443 ( 0.000 8.314 -0.939) 8.367 2.470 ( 0.000 -1.859 -0.428) 1.907 2.513 ( 0.000 0.541 -0.079) 0.547 2.580 ( 0.000 3.371 -3.200) 4.648 2.668 ( 0.000 5.482 -2.855) 6.180 2.682 ( 0.000 1.871 4.394) 4.776 2.958 ( 0.000 2.322 0.890) 2.487 3.005 ( 0.000 3.499 3.598) 5.019 3.065 ( 0.000 -1.884 0.058) 1.885 3.096 ( 0.000 7.477 4.786) 8.878 3.358 ( 0.000 1.631 4.374) 4.668 3.425 ( 0.000 13.455 2.130) 13.623 3.686 ( 0.000 -3.241 -9.618) 10.150 3.861 ( 0.000 -2.705 -0.819) 2.827 4.085 ( 0.000 -6.176 5.093) 8.005 4.359 ( 0.000 -6.747 -5.031) 8.416 6.492 ( 0.000 0.373 -0.990) 1.058 6.552 ( 0.000 1.977 1.365) 2.403 6.814 ( 0.000 2.172 1.254) 2.508 6.996 ( 0.000 -0.541 -2.900) 2.950 7.013 ( 0.000 -2.454 -4.740) 5.338 7.159 ( 0.000 0.189 2.338) 2.345 7.259 ( 0.000 17.013 -0.947) 17.039 7.355 ( 0.000 7.817 -0.911) 7.870 7.384 ( 0.000 1.289 1.766) 2.187 7.470 ( 0.000 4.648 -2.176) 5.132 7.561 ( 0.000 -0.301 -0.344) 0.457 7.646 ( 0.000 5.023 -1.107) 5.143 7.721 ( 0.000 6.359 0.536) 6.381 7.855 ( 0.000 5.528 2.937) 6.259 8.038 ( 0.000 5.971 -1.390) 6.130 8.272 ( 0.000 18.911 1.189) 18.949 8.410 ( 0.000 18.426 -14.447) 23.415 8.819 ( 0.000 3.324 -4.175) 5.336 9.604 ( 0.000 -4.238 -2.848) 5.107 9.612 ( 0.000 -4.741 -1.551) 4.988 10.079 ( 0.000 -1.961 4.917) 5.294 10.179 ( 0.000 -5.622 6.164) 8.343 10.490 ( 0.000 -4.259 -1.608) 4.552 10.792 ( 0.000 -11.614 -5.471) 12.838 ======================= Grid point 76 (29/105) ======================= q-point: ( 0.25 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 5.753 16.447 6.983) 18.771 1.186 ( 12.345 11.250 13.978) 21.779 1.450 ( -14.503 7.777 -3.004) 16.729 1.691 ( -11.766 12.835 5.998) 18.416 1.948 ( 6.586 1.870 -3.582) 7.727 1.979 ( 5.198 18.767 2.971) 19.699 2.088 ( 5.553 19.241 6.121) 20.941 2.292 ( -1.344 4.767 -4.491) 6.686 2.439 ( -0.217 8.542 -1.053) 8.610 2.478 ( -0.003 -0.555 1.009) 1.151 2.516 ( 0.315 0.800 -0.566) 1.030 2.556 ( -2.915 4.601 -3.475) 6.461 2.614 ( -0.546 4.176 2.277) 4.788 2.711 ( -1.114 1.625 2.869) 3.480 2.952 ( -0.567 2.444 0.770) 2.624 2.974 ( -1.426 3.649 1.641) 4.248 3.068 ( 1.121 0.055 0.847) 1.406 3.176 ( 6.239 6.280 2.267) 9.138 3.215 ( -7.303 5.502 2.294) 9.427 3.457 ( -4.992 7.917 -1.624) 9.499 3.713 ( 6.668 -3.271 -0.866) 7.478 3.919 ( 1.372 -4.636 -1.887) 5.190 4.101 ( 3.220 -5.143 2.651) 6.622 4.319 ( -4.108 -6.379 -4.556) 8.850 6.498 ( 0.609 0.651 -0.567) 1.056 6.539 ( -1.162 1.402 1.191) 2.176 6.845 ( 2.890 2.365 0.081) 3.735 6.965 ( -2.471 -0.266 -3.284) 4.118 7.036 ( 1.681 -0.917 -3.000) 3.558 7.129 ( -2.559 1.348 0.936) 3.040 7.284 ( 2.064 10.611 0.029) 10.810 7.358 ( -1.015 5.919 1.786) 6.265 7.382 ( 1.563 5.553 -1.545) 5.972 7.480 ( -0.493 3.669 -3.049) 4.796 7.566 ( 1.738 3.296 0.404) 3.748 7.654 ( 0.548 4.922 -0.847) 5.024 7.714 ( -0.694 6.697 0.494) 6.751 7.797 ( -5.304 9.939 1.962) 11.435 8.056 ( 1.721 6.297 -0.592) 6.555 8.183 ( -5.531 15.557 -1.101) 16.548 8.502 ( 6.430 15.860 -8.512) 19.114 8.750 ( -6.013 6.640 -3.348) 9.564 9.604 ( 0.117 -4.434 -2.530) 5.107 9.613 ( -0.083 -4.696 -1.883) 5.060 10.089 ( 1.023 -2.179 4.939) 5.495 10.154 ( -1.945 -4.141 5.752) 7.349 10.581 ( 7.418 -7.971 -3.739) 11.513 10.775 ( -1.956 -11.568 -5.630) 13.013 ======================= Grid point 77 (30/105) ======================= q-point: (-0.50 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -13.660 12.097 0.507) 18.253 1.169 ( 13.660 12.097 0.507) 18.253 1.443 ( -13.680 10.062 10.139) 19.778 1.443 ( 13.680 10.062 10.139) 19.778 2.027 ( -1.636 7.909 -1.622) 8.237 2.027 ( 1.636 7.909 -1.622) 8.237 2.216 ( -6.977 14.299 1.753) 16.007 2.216 ( 6.977 14.299 1.753) 16.007 2.448 ( -1.589 7.313 0.473) 7.498 2.448 ( 1.589 7.313 0.473) 7.498 2.526 ( -0.571 1.327 -1.179) 1.865 2.526 ( 0.571 1.327 -1.179) 1.865 2.650 ( -3.657 2.731 3.092) 5.513 2.650 ( 3.657 2.731 3.092) 5.513 2.955 ( -0.803 2.186 0.045) 2.329 2.955 ( 0.803 2.186 0.045) 2.329 3.112 ( -3.623 2.243 1.150) 4.413 3.112 ( 3.623 2.243 1.150) 4.413 3.316 ( -7.989 7.147 -0.741) 10.745 3.316 ( 7.989 7.147 -0.741) 10.745 3.857 ( -6.549 -4.481 1.181) 8.023 3.857 ( 6.549 -4.481 1.181) 8.023 4.211 ( -6.649 -5.414 -2.728) 8.998 4.211 ( 6.649 -5.414 -2.728) 8.998 6.515 ( -1.169 0.923 0.387) 1.539 6.515 ( 1.169 0.923 0.387) 1.539 6.908 ( -3.324 1.632 -1.971) 4.195 6.908 ( 3.324 1.632 -1.971) 4.195 7.077 ( -2.618 0.373 -1.025) 2.836 7.077 ( 2.618 0.373 -1.025) 2.836 7.325 ( -2.042 5.363 1.358) 5.897 7.325 ( 2.042 5.363 1.358) 5.897 7.436 ( -3.271 5.953 -2.879) 7.378 7.436 ( 3.271 5.953 -2.879) 7.378 7.632 ( -3.736 6.675 -0.264) 7.654 7.632 ( 3.736 6.675 -0.264) 7.654 7.714 ( -1.799 9.441 1.295) 9.698 7.714 ( 1.799 9.441 1.295) 9.698 8.101 ( -3.112 9.253 -0.226) 9.765 8.101 ( 3.112 9.253 -0.226) 9.765 8.626 ( -6.536 11.639 -4.634) 14.130 8.626 ( 6.536 11.639 -4.634) 14.130 9.609 ( -0.274 -4.619 -2.212) 5.129 9.609 ( 0.274 -4.619 -2.212) 5.129 10.117 ( -1.796 -2.867 5.195) 6.200 10.117 ( 1.796 -2.867 5.195) 6.200 10.709 ( -5.173 -10.932 -5.560) 13.311 10.709 ( 5.173 -10.932 -5.560) 13.311 ======================= Grid point 80 (31/105) ======================= q-point: ( 0.00 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 0.000 17.407 4.053) 17.872 1.334 ( 0.000 15.714 8.428) 17.832 1.788 ( 0.000 6.521 -4.146) 7.727 1.855 ( 0.000 2.697 -3.712) 4.588 1.998 ( 0.000 4.358 3.573) 5.635 2.125 ( 0.000 6.358 4.074) 7.551 2.326 ( 0.000 -0.487 -3.092) 3.130 2.389 ( 0.000 1.446 -0.701) 1.607 2.464 ( 0.000 1.536 2.672) 3.082 2.553 ( 0.000 2.809 1.683) 3.274 2.633 ( 0.000 14.079 -1.759) 14.189 2.647 ( 0.000 2.589 -1.009) 2.779 2.776 ( 0.000 6.597 -0.441) 6.612 2.787 ( 0.000 8.018 2.808) 8.496 2.997 ( 0.000 1.509 -1.618) 2.212 3.031 ( 0.000 0.597 0.718) 0.933 3.077 ( 0.000 3.474 4.114) 5.385 3.303 ( 0.000 11.993 -0.607) 12.008 3.402 ( 0.000 2.266 2.867) 3.654 3.610 ( 0.000 -2.397 -6.137) 6.589 3.731 ( 0.000 14.872 0.056) 14.872 3.858 ( 0.000 3.779 1.283) 3.991 3.945 ( 0.000 -7.341 4.868) 8.808 4.202 ( 0.000 -8.574 -3.941) 9.436 6.510 ( 0.000 1.435 0.741) 1.615 6.609 ( 0.000 3.593 0.435) 3.619 6.870 ( 0.000 3.390 -0.664) 3.454 6.950 ( 0.000 -3.808 -4.582) 5.958 6.985 ( 0.000 -0.473 -3.325) 3.359 7.156 ( 0.000 -0.362 3.655) 3.673 7.315 ( 0.000 -0.676 -1.633) 1.768 7.412 ( 0.000 0.089 2.902) 2.904 7.525 ( 0.000 2.434 -3.363) 4.152 7.575 ( 0.000 5.761 -2.671) 6.350 7.745 ( 0.000 13.542 0.192) 13.544 7.750 ( 0.000 5.322 1.347) 5.490 7.866 ( 0.000 9.129 0.526) 9.144 8.007 ( 0.000 10.175 3.961) 10.919 8.128 ( 0.000 3.257 -1.372) 3.535 8.670 ( 0.000 19.578 -0.016) 19.578 8.697 ( 0.000 9.410 -9.821) 13.601 8.933 ( 0.000 8.066 -1.700) 8.244 9.511 ( 0.000 -4.964 -2.347) 5.491 9.516 ( 0.000 -4.642 -2.033) 5.068 10.043 ( 0.000 -1.638 3.327) 3.708 10.094 ( 0.000 -2.983 3.811) 4.839 10.392 ( 0.000 -5.438 -1.580) 5.663 10.568 ( 0.000 -10.284 -3.106) 10.743 ======================= Grid point 81 (32/105) ======================= q-point: ( 0.25 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 3.215 16.876 2.934) 17.428 1.420 ( 7.416 12.369 8.566) 16.774 1.619 ( -10.222 8.770 -2.315) 13.666 1.837 ( -11.239 5.180 7.033) 14.234 1.997 ( 7.175 3.222 -4.395) 9.010 2.168 ( -0.112 4.935 -2.245) 5.423 2.363 ( 3.671 0.338 0.321) 3.700 2.408 ( 1.558 1.952 -0.747) 2.607 2.471 ( 0.958 0.199 1.140) 1.503 2.555 ( -0.056 2.936 1.187) 3.168 2.629 ( -0.316 6.454 -2.002) 6.764 2.658 ( 0.189 6.468 -3.441) 7.329 2.750 ( -1.160 11.109 2.315) 11.407 2.790 ( -0.569 6.849 2.656) 7.368 2.981 ( -0.317 1.744 -0.439) 1.826 3.027 ( -1.086 1.525 1.123) 2.183 3.104 ( 2.931 4.395 3.036) 6.093 3.288 ( -3.891 5.871 0.427) 7.056 3.402 ( 2.919 10.220 1.689) 10.762 3.594 ( -3.356 1.248 -2.674) 4.469 3.734 ( 2.013 9.478 -0.254) 9.693 3.843 ( -1.759 -1.928 0.649) 2.690 4.000 ( 4.761 -3.842 2.400) 6.572 4.173 ( -2.895 -7.670 -3.145) 8.781 6.521 ( 1.077 1.702 0.628) 2.111 6.587 ( -1.902 3.208 0.425) 3.753 6.893 ( 1.766 2.281 -1.766) 3.382 6.940 ( -0.770 -2.105 -4.233) 4.790 7.011 ( 2.490 -0.885 -2.148) 3.406 7.130 ( -2.448 -0.313 2.466) 3.489 7.329 ( 1.369 -0.515 -0.420) 1.522 7.397 ( -1.445 -0.138 2.523) 2.911 7.526 ( 0.206 3.401 -3.220) 4.688 7.559 ( -1.312 6.007 -2.463) 6.623 7.748 ( 0.766 7.175 0.548) 7.237 7.769 ( 0.765 7.644 0.698) 7.714 7.883 ( 2.026 10.705 0.506) 10.906 7.985 ( -1.994 9.528 2.569) 10.067 8.176 ( 4.896 6.382 -0.528) 8.061 8.505 ( -10.371 14.259 -2.892) 17.867 8.800 ( 4.588 13.550 -5.004) 15.155 8.916 ( -1.699 9.581 -2.201) 9.977 9.510 ( -0.064 -4.866 -2.295) 5.380 9.514 ( -0.182 -4.928 -2.077) 5.351 10.049 ( 0.595 -1.781 3.354) 3.844 10.084 ( -0.876 -2.668 3.690) 4.637 10.435 ( 3.820 -6.885 -2.189) 8.172 10.555 ( -1.470 -10.027 -3.128) 10.606 ======================= Grid point 82 (33/105) ======================= q-point: (-0.50 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -7.891 12.644 0.679) 14.920 1.422 ( 7.891 12.644 0.679) 14.920 1.617 ( -10.812 8.894 8.132) 16.191 1.617 ( 10.812 8.894 8.132) 16.191 2.114 ( -4.816 3.054 -4.344) 7.168 2.114 ( 4.816 3.054 -4.344) 7.168 2.415 ( -1.301 1.017 1.671) 2.350 2.415 ( 1.301 1.017 1.671) 2.350 2.525 ( -3.544 2.346 -1.389) 4.472 2.525 ( 3.544 2.346 -1.389) 4.472 2.633 ( -1.261 4.532 -3.864) 6.088 2.633 ( 1.261 4.532 -3.864) 6.088 2.764 ( -1.771 10.062 3.956) 10.956 2.764 ( 1.771 10.062 3.956) 10.956 2.998 ( -1.653 2.276 0.658) 2.889 2.998 ( 1.653 2.276 0.658) 2.889 3.186 ( -5.401 5.767 2.150) 8.189 3.186 ( 5.401 5.767 2.150) 8.189 3.497 ( -5.794 8.802 0.325) 10.543 3.497 ( 5.794 8.802 0.325) 10.543 3.793 ( -3.231 -0.247 -0.271) 3.252 3.793 ( 3.231 -0.247 -0.271) 3.252 4.097 ( -4.872 -5.370 -0.903) 7.307 4.097 ( 4.872 -5.370 -0.903) 7.307 6.549 ( -1.828 2.401 0.459) 3.052 6.549 ( 1.828 2.401 0.459) 3.052 6.922 ( -1.186 -0.055 -3.463) 3.661 6.922 ( 1.186 -0.055 -3.463) 3.661 7.071 ( -3.455 -0.325 0.335) 3.486 7.071 ( 3.455 -0.325 0.335) 3.486 7.362 ( -1.974 -0.335 1.363) 2.422 7.362 ( 1.974 -0.335 1.363) 2.422 7.536 ( -0.908 5.047 -2.717) 5.803 7.536 ( 0.908 5.047 -2.717) 5.803 7.766 ( -0.845 5.972 0.579) 6.059 7.766 ( 0.845 5.972 0.579) 6.059 7.936 ( -2.978 10.408 1.016) 10.874 7.936 ( 2.978 10.408 1.016) 10.874 8.312 ( -9.043 11.310 -0.943) 14.512 8.312 ( 9.043 11.310 -0.943) 14.512 8.871 ( -2.940 12.056 -3.477) 12.887 8.871 ( 2.940 12.056 -3.477) 12.887 9.510 ( -0.140 -4.992 -2.188) 5.452 9.510 ( 0.140 -4.992 -2.188) 5.452 10.065 ( -1.018 -2.157 3.486) 4.224 10.065 ( 1.018 -2.157 3.486) 4.224 10.509 ( -3.376 -8.979 -2.947) 10.035 10.509 ( 3.376 -8.979 -2.947) 10.035 ======================= Grid point 85 (34/105) ======================= q-point: ( 0.00 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.000 15.527 0.465) 15.534 1.632 ( 0.000 13.622 2.696) 13.887 1.916 ( 0.000 3.247 -3.833) 5.024 1.917 ( 0.000 6.622 -2.366) 7.032 2.090 ( 0.000 4.065 4.317) 5.930 2.184 ( 0.000 0.283 6.450) 6.456 2.297 ( 0.000 -1.427 -2.295) 2.703 2.354 ( 0.000 -2.751 -2.124) 3.476 2.478 ( 0.000 0.452 0.657) 0.797 2.582 ( 0.000 0.702 1.781) 1.914 2.669 ( 0.000 -0.394 0.958) 1.035 2.729 ( 0.000 -1.187 -7.285) 7.381 2.897 ( 0.000 2.924 1.243) 3.178 2.925 ( 0.000 5.000 1.139) 5.128 3.013 ( 0.000 -0.017 -2.421) 2.421 3.055 ( 0.000 0.410 2.088) 2.128 3.238 ( 0.000 8.869 1.706) 9.032 3.375 ( 0.000 -2.078 0.797) 2.225 3.579 ( 0.000 11.277 -4.678) 12.209 3.595 ( 0.000 1.603 1.123) 1.957 3.808 ( 0.000 -3.004 0.486) 3.043 3.985 ( 0.000 2.160 -1.479) 2.618 4.038 ( 0.000 13.809 1.412) 13.881 4.081 ( 0.000 3.087 2.641) 4.063 6.546 ( 0.000 2.058 1.253) 2.409 6.690 ( 0.000 4.360 -0.435) 4.381 6.865 ( 0.000 -4.482 -3.650) 5.780 6.933 ( 0.000 1.865 -3.677) 4.123 6.991 ( 0.000 1.925 -2.170) 2.901 7.149 ( 0.000 -0.245 3.937) 3.945 7.293 ( 0.000 -1.404 -1.452) 2.019 7.373 ( 0.000 -3.176 1.985) 3.745 7.611 ( 0.000 5.604 -3.466) 6.590 7.691 ( 0.000 5.440 -4.191) 6.867 7.859 ( 0.000 5.554 3.083) 6.353 7.901 ( 0.000 4.699 1.330) 4.883 8.070 ( 0.000 9.985 -3.111) 10.459 8.185 ( 0.000 3.022 -2.242) 3.763 8.242 ( 0.000 11.372 5.082) 12.456 8.796 ( 0.000 1.387 -3.593) 3.851 9.011 ( 0.000 13.818 -1.057) 13.858 9.090 ( 0.000 6.096 -1.952) 6.401 9.411 ( 0.000 -4.856 -0.951) 4.948 9.438 ( 0.000 -2.938 -1.710) 3.399 10.015 ( 0.000 -1.065 1.829) 2.116 10.062 ( 0.000 -0.172 2.647) 2.653 10.278 ( 0.000 -5.827 -1.383) 5.989 10.392 ( 0.000 -7.355 -1.471) 7.501 ======================= Grid point 86 (35/105) ======================= q-point: ( 0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.737 14.603 0.647) 14.636 1.665 ( 2.749 11.594 2.672) 12.212 1.793 ( -5.182 8.601 -0.427) 10.050 1.942 ( -7.385 5.260 4.481) 10.114 2.059 ( 5.109 2.481 -3.024) 6.435 2.235 ( -2.514 1.565 -2.677) 3.992 2.330 ( 6.104 -1.653 3.331) 7.147 2.395 ( 3.699 -2.103 -2.555) 4.963 2.466 ( -0.854 -0.153 0.952) 1.288 2.582 ( -0.445 0.265 1.499) 1.586 2.658 ( -0.871 -0.514 -0.285) 1.051 2.701 ( -2.700 -1.437 -5.105) 5.951 2.903 ( 0.517 3.330 1.170) 3.568 2.922 ( -0.308 4.826 1.133) 4.967 3.019 ( 0.595 0.623 -1.399) 1.643 3.049 ( -0.572 0.515 1.576) 1.754 3.259 ( 2.102 7.243 0.791) 7.584 3.362 ( -1.686 0.143 0.585) 1.790 3.559 ( 0.273 7.048 -2.509) 7.486 3.620 ( 0.251 -0.393 1.371) 1.448 3.824 ( 1.939 3.796 -2.329) 4.857 3.974 ( -3.505 5.730 -1.124) 6.810 4.020 ( 1.397 7.075 2.142) 7.523 4.087 ( -0.314 4.448 2.789) 5.259 6.562 ( 1.663 2.364 0.962) 3.046 6.660 ( -2.634 3.984 -0.234) 4.782 6.875 ( 1.047 -3.635 -3.799) 5.361 6.928 ( -0.792 0.259 -4.111) 4.195 7.021 ( 2.818 2.173 -1.076) 3.718 7.128 ( -2.002 0.130 2.759) 3.411 7.306 ( 1.210 -1.625 -0.585) 2.109 7.362 ( -1.121 -2.801 1.612) 3.421 7.622 ( 1.142 5.853 -3.410) 6.870 7.682 ( -1.037 6.077 -3.976) 7.336 7.857 ( 0.049 4.745 2.849) 5.535 7.890 ( -1.018 4.383 1.300) 4.684 8.082 ( 1.266 9.213 -2.335) 9.588 8.150 ( -2.020 6.631 -0.054) 6.932 8.336 ( 7.706 8.663 1.966) 11.760 8.698 ( -8.661 5.026 -1.846) 10.182 9.042 ( 2.164 10.335 -2.053) 10.757 9.088 ( -0.287 6.504 -2.060) 6.829 9.411 ( 0.119 -4.769 -1.151) 4.907 9.431 ( -0.660 -3.199 -1.592) 3.633 10.021 ( 0.620 -0.911 1.944) 2.235 10.055 ( -0.744 -0.248 2.508) 2.627 10.304 ( 2.351 -6.185 -1.455) 6.775 10.382 ( -1.037 -7.253 -1.514) 7.482 ======================= Grid point 87 (36/105) ======================= q-point: (-0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -2.667 11.326 0.783) 11.662 1.662 ( 2.667 11.326 0.783) 11.662 1.803 ( -5.903 9.295 4.004) 11.716 1.803 ( 5.903 9.295 4.004) 11.716 2.159 ( -4.830 1.060 -3.553) 6.089 2.159 ( 4.830 1.060 -3.553) 6.089 2.410 ( -2.501 0.007 0.417) 2.535 2.410 ( 2.501 0.007 0.417) 2.535 2.527 ( -5.622 -1.735 -0.868) 5.947 2.527 ( 5.622 -1.735 -0.868) 5.947 2.656 ( -1.163 -0.742 -0.940) 1.669 2.656 ( 1.163 -0.742 -0.940) 1.669 2.914 ( -0.548 4.218 1.126) 4.399 2.914 ( 0.548 4.218 1.126) 4.399 3.034 ( -0.906 0.823 0.279) 1.255 3.034 ( 0.906 0.823 0.279) 1.255 3.312 ( -3.094 4.049 -0.044) 5.096 3.312 ( 3.094 4.049 -0.044) 5.096 3.593 ( -2.494 1.298 0.187) 2.818 3.593 ( 2.494 1.298 0.187) 2.818 3.888 ( -4.501 7.894 -2.294) 9.372 3.888 ( 4.501 7.894 -2.294) 9.372 4.062 ( -2.110 3.999 2.872) 5.357 4.062 ( 2.110 3.999 2.872) 5.357 6.606 ( -2.736 3.138 0.315) 4.176 6.606 ( 2.736 3.138 0.315) 4.176 6.903 ( -1.627 -1.858 -4.036) 4.732 6.903 ( 1.627 -1.858 -4.036) 4.732 7.080 ( -2.915 1.254 0.659) 3.241 7.080 ( 2.915 1.254 0.659) 3.241 7.335 ( -1.615 -2.138 0.700) 2.770 7.335 ( 1.615 -2.138 0.700) 2.770 7.652 ( -1.827 6.356 -3.488) 7.477 7.652 ( 1.827 6.356 -3.488) 7.477 7.868 ( -1.064 4.063 1.869) 4.597 7.868 ( 1.064 4.063 1.869) 4.597 8.114 ( -1.842 8.125 -0.820) 8.372 8.114 ( 1.842 8.125 -0.820) 8.372 8.511 ( -10.074 7.665 0.184) 12.660 8.511 ( 10.074 7.665 0.184) 12.660 9.075 ( -1.164 7.745 -2.314) 8.167 9.075 ( 1.164 7.745 -2.314) 8.167 9.418 ( -0.577 -4.094 -1.414) 4.369 9.418 ( 0.577 -4.094 -1.414) 4.369 10.037 ( -0.999 -0.525 2.222) 2.492 10.037 ( 0.999 -0.525 2.222) 2.492 10.351 ( -2.222 -6.850 -1.545) 7.365 10.351 ( 2.222 -6.850 -1.545) 7.365 ======================= Grid point 90 (37/105) ======================= q-point: ( 0.00 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 0.000 9.413 -0.181) 9.414 1.897 ( 0.000 11.203 -2.078) 11.394 1.981 ( 0.000 3.316 -2.392) 4.089 2.046 ( 0.000 5.169 -0.874) 5.243 2.150 ( 0.000 2.547 3.568) 4.383 2.167 ( 0.000 -0.844 5.590) 5.654 2.275 ( 0.000 -1.121 -0.790) 1.372 2.301 ( 0.000 -1.951 -1.899) 2.723 2.475 ( 0.000 -1.522 -0.416) 1.578 2.587 ( 0.000 -1.131 0.457) 1.219 2.638 ( 0.000 -1.676 1.919) 2.547 2.682 ( 0.000 -2.195 -5.297) 5.733 2.937 ( 0.000 1.434 0.275) 1.460 2.995 ( 0.000 2.100 -0.316) 2.123 3.000 ( 0.000 -0.897 -1.714) 1.935 3.052 ( 0.000 -0.477 2.331) 2.379 3.318 ( 0.000 1.195 -4.263) 4.427 3.332 ( 0.000 -1.454 0.042) 1.454 3.563 ( 0.000 -4.269 5.450) 6.923 3.660 ( 0.000 -3.389 -5.947) 6.845 3.918 ( 0.000 10.649 -0.201) 10.651 4.021 ( 0.000 5.986 -0.346) 5.996 4.268 ( 0.000 9.568 3.524) 10.197 4.276 ( 0.000 9.578 1.321) 9.669 6.589 ( 0.000 2.261 1.046) 2.491 6.770 ( 0.000 -0.332 -1.916) 1.945 6.784 ( 0.000 0.319 -1.547) 1.579 6.937 ( 0.000 -0.723 -4.523) 4.581 7.061 ( 0.000 4.196 -1.617) 4.497 7.150 ( 0.000 0.513 3.180) 3.221 7.258 ( 0.000 -2.165 -1.180) 2.466 7.303 ( 0.000 -3.658 1.007) 3.794 7.721 ( 0.000 4.947 -3.567) 6.099 7.777 ( 0.000 3.075 -3.804) 4.891 7.959 ( 0.000 3.978 0.798) 4.058 7.971 ( 0.000 2.569 -0.695) 2.661 8.263 ( 0.000 9.282 -2.491) 9.611 8.266 ( 0.000 5.180 -1.980) 5.546 8.418 ( 0.000 6.269 4.032) 7.454 8.770 ( 0.000 -3.781 -0.981) 3.906 9.158 ( 0.000 1.156 -0.851) 1.436 9.191 ( 0.000 3.075 -3.425) 4.603 9.344 ( 0.000 -0.336 2.486) 2.509 9.401 ( 0.000 -0.924 -0.671) 1.142 10.005 ( 0.000 0.137 0.770) 0.782 10.081 ( 0.000 1.825 1.634) 2.449 10.165 ( 0.000 -5.333 -0.926) 5.413 10.271 ( 0.000 -4.886 -0.614) 4.925 ======================= Grid point 91 (38/105) ======================= q-point: ( 0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.197 8.579 -0.246) 8.585 1.884 ( -1.124 10.622 -1.396) 10.772 1.955 ( -0.807 7.017 0.322) 7.070 2.045 ( -4.807 5.065 3.486) 7.805 2.090 ( 3.102 1.108 -2.018) 3.863 2.218 ( -3.286 -2.241 -1.716) 4.332 2.313 ( 7.823 -2.814 2.003) 8.552 2.356 ( 3.831 0.563 -0.445) 3.898 2.458 ( -1.547 -1.628 -0.240) 2.258 2.577 ( -1.576 -0.554 0.023) 1.671 2.633 ( -0.418 -1.761 1.593) 2.411 2.653 ( -2.463 -2.256 -3.307) 4.700 2.948 ( 1.040 1.604 0.240) 1.927 2.989 ( -0.667 2.240 0.317) 2.359 3.010 ( 1.020 -1.048 -1.592) 2.161 3.047 ( -0.499 -0.539 1.740) 1.889 3.320 ( 0.557 0.665 -2.400) 2.552 3.345 ( 0.604 -0.448 -1.190) 1.408 3.543 ( -1.265 -5.094 2.416) 5.778 3.611 ( -3.786 -3.185 -4.843) 6.923 3.979 ( 5.253 10.146 -0.155) 11.426 4.069 ( 3.940 7.326 0.152) 8.319 4.224 ( -3.438 9.605 2.873) 10.598 4.263 ( -2.075 8.627 2.191) 9.139 6.612 ( 2.263 2.542 0.744) 3.484 6.740 ( -3.275 3.936 -0.820) 5.186 6.798 ( 2.150 -3.822 -2.430) 5.014 6.914 ( -2.405 -1.424 -3.975) 4.860 7.084 ( 1.870 3.590 -1.292) 4.250 7.139 ( -0.963 1.062 2.067) 2.515 7.266 ( 0.777 -2.366 -0.770) 2.607 7.300 ( -0.471 -3.303 0.676) 3.404 7.738 ( 1.668 5.298 -3.624) 6.631 7.787 ( 0.591 4.139 -4.208) 5.932 7.934 ( -1.859 2.861 1.133) 3.596 7.954 ( -1.634 2.101 -0.481) 2.704 8.257 ( 0.733 7.962 -1.680) 8.171 8.290 ( 0.420 8.142 -1.315) 8.258 8.470 ( 5.402 4.321 2.463) 7.343 8.723 ( -4.753 -2.051 -0.545) 5.206 9.163 ( 0.490 1.490 -1.023) 1.873 9.189 ( -0.386 3.924 -2.594) 4.720 9.332 ( -0.376 -2.642 1.244) 2.945 9.387 ( -1.572 -1.363 -0.334) 2.107 10.017 ( 1.182 0.559 0.914) 1.595 10.071 ( -0.982 1.720 1.479) 2.472 10.190 ( 2.222 -5.156 -0.826) 5.675 10.262 ( -0.968 -4.918 -0.649) 5.054 ======================= Grid point 92 (39/105) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.289 9.168 -0.389) 9.181 1.869 ( 0.289 9.168 -0.389) 9.181 1.973 ( -2.549 7.544 2.091) 8.233 1.973 ( 2.549 7.544 2.091) 8.233 2.153 ( -3.395 -1.282 -2.269) 4.279 2.153 ( 3.395 -1.282 -2.269) 4.279 2.403 ( -2.480 -2.630 -1.226) 3.817 2.403 ( 2.480 -2.630 -1.226) 3.817 2.493 ( -6.654 0.148 0.829) 6.707 2.493 ( 6.654 0.148 0.829) 6.707 2.628 ( -0.169 -1.847 0.212) 1.866 2.628 ( 0.169 -1.847 0.212) 1.866 2.971 ( -1.157 1.940 0.271) 2.275 2.971 ( 1.157 1.940 0.271) 2.275 3.032 ( -1.053 -0.760 0.159) 1.308 3.032 ( 1.053 -0.760 0.159) 1.308 3.339 ( -1.101 0.411 -1.240) 1.709 3.339 ( 1.101 0.411 -1.240) 1.709 3.549 ( -2.142 -4.801 -2.467) 5.807 3.549 ( 2.142 -4.801 -2.467) 5.807 4.082 ( -4.255 10.622 0.235) 11.445 4.082 ( 4.255 10.622 0.235) 11.445 4.206 ( -2.927 7.470 2.717) 8.471 4.206 ( 2.927 7.470 2.717) 8.471 6.670 ( -3.636 3.246 -0.008) 4.874 6.670 ( 3.636 3.246 -0.008) 4.874 6.854 ( -3.395 -2.787 -2.986) 5.312 6.854 ( 3.395 -2.787 -2.986) 5.312 7.117 ( -1.406 2.325 -0.011) 2.717 7.117 ( 1.406 2.325 -0.011) 2.717 7.284 ( -1.011 -2.779 -0.015) 2.957 7.284 ( 1.011 -2.779 -0.015) 2.957 7.777 ( -1.835 5.772 -4.141) 7.337 7.777 ( 1.835 5.772 -4.141) 7.337 7.923 ( -0.992 1.386 0.595) 1.805 7.923 ( 0.992 1.386 0.595) 1.805 8.280 ( -1.203 8.542 -0.937) 8.677 8.280 ( 1.203 8.542 -0.937) 8.677 8.601 ( -7.354 1.333 0.573) 7.496 8.601 ( 7.354 1.333 0.573) 7.496 9.176 ( -0.806 2.954 -1.448) 3.387 9.176 ( 0.806 2.954 -1.448) 3.387 9.349 ( -1.936 -3.032 -0.031) 3.598 9.349 ( 1.936 -3.032 -0.031) 3.598 10.045 ( -1.578 1.314 1.209) 2.383 10.045 ( 1.578 1.314 1.209) 2.383 10.233 ( -2.030 -4.996 -0.725) 5.441 10.233 ( 2.030 -4.996 -0.725) 5.441 ======================= Grid point 95 (40/105) ======================= q-point: ( 0.00 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 4.402 -0.631) 4.447 2.024 ( 0.000 2.322 -0.675) 2.418 2.052 ( 0.000 2.094 -1.202) 2.415 2.080 ( 0.000 -0.839 0.460) 0.957 2.188 ( 0.000 1.856 -0.728) 1.993 2.190 ( 0.000 0.492 -0.007) 0.492 2.265 ( 0.000 2.052 1.760) 2.703 2.320 ( 0.000 2.345 -1.809) 2.961 2.414 ( 0.000 -2.131 1.337) 2.515 2.500 ( 0.000 -6.366 1.218) 6.482 2.642 ( 0.000 1.056 -0.021) 1.056 2.659 ( 0.000 -0.596 -2.195) 2.275 2.958 ( 0.000 0.796 -0.840) 1.157 2.976 ( 0.000 -1.063 -1.923) 2.197 3.027 ( 0.000 0.950 0.829) 1.261 3.041 ( 0.000 -0.577 1.765) 1.857 3.325 ( 0.000 0.567 -0.782) 0.966 3.334 ( 0.000 0.281 -3.611) 3.622 3.505 ( 0.000 -0.372 1.091) 1.153 3.558 ( 0.000 -4.953 -3.750) 6.212 4.093 ( 0.000 5.626 0.814) 5.684 4.124 ( 0.000 2.486 0.467) 2.529 4.405 ( 0.000 3.671 2.268) 4.316 4.408 ( 0.000 3.356 1.560) 3.700 6.637 ( 0.000 2.654 0.354) 2.677 6.698 ( 0.000 -3.464 -0.818) 3.559 6.855 ( 0.000 3.397 -2.052) 3.969 6.910 ( 0.000 -2.046 -3.321) 3.901 7.142 ( 0.000 3.716 -1.221) 3.911 7.175 ( 0.000 2.120 1.350) 2.513 7.207 ( 0.000 -2.902 -0.702) 2.986 7.232 ( 0.000 -3.362 0.201) 3.368 7.795 ( 0.000 2.291 -3.005) 3.779 7.813 ( 0.000 0.475 -2.809) 2.849 8.007 ( 0.000 1.013 -2.507) 2.704 8.008 ( 0.000 1.030 -2.322) 2.540 8.374 ( 0.000 4.740 -1.012) 4.846 8.406 ( 0.000 3.055 -1.500) 3.404 8.520 ( 0.000 5.732 1.496) 5.924 8.658 ( 0.000 -6.931 -0.513) 6.950 9.162 ( 0.000 -0.117 0.237) 0.264 9.176 ( 0.000 -1.756 -1.140) 2.093 9.379 ( 0.000 1.694 1.674) 2.381 9.393 ( 0.000 -0.130 0.414) 0.434 10.022 ( 0.000 1.576 0.163) 1.585 10.073 ( 0.000 -3.651 -0.379) 3.671 10.128 ( 0.000 2.762 0.641) 2.835 10.190 ( 0.000 -3.472 -0.048) 3.472 ======================= Grid point 96 (41/105) ======================= q-point: ( 0.25 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 0.138 4.632 -0.872) 4.716 2.029 ( -0.854 4.446 -1.806) 4.874 2.044 ( 1.074 0.934 -0.809) 1.637 2.082 ( -0.021 -0.152 -0.034) 0.157 2.170 ( -1.350 2.071 -0.660) 2.558 2.209 ( -2.437 5.235 1.220) 5.901 2.232 ( 2.350 -3.643 1.260) 4.514 2.349 ( -0.735 -5.315 -0.902) 5.441 2.436 ( 3.879 3.129 1.317) 5.155 2.527 ( 2.516 -4.676 0.592) 5.343 2.618 ( -2.767 0.809 -0.067) 2.884 2.634 ( -2.167 -0.526 -1.388) 2.626 2.971 ( 1.214 0.818 -0.605) 1.584 2.988 ( 1.178 -1.017 -1.372) 2.074 3.019 ( -0.798 0.948 0.595) 1.375 3.034 ( -0.708 -0.683 1.283) 1.617 3.336 ( 1.219 1.327 -1.254) 2.195 3.354 ( 1.754 0.377 -3.447) 3.886 3.469 ( -3.035 -1.212 0.344) 3.287 3.515 ( -3.798 -4.790 -3.654) 7.121 4.149 ( 5.190 5.587 1.094) 7.704 4.180 ( 5.104 2.518 0.747) 5.740 4.365 ( -3.766 4.111 2.027) 5.932 4.380 ( -3.097 2.692 1.713) 4.447 6.664 ( 2.710 2.793 0.099) 3.893 6.725 ( 2.744 -3.341 -1.015) 4.441 6.815 ( -3.715 3.400 -1.511) 5.258 6.874 ( -3.442 -2.494 -2.647) 5.007 7.153 ( 0.946 3.214 -1.165) 3.547 7.173 ( -0.116 2.389 0.615) 2.470 7.214 ( 0.587 -2.728 -0.740) 2.887 7.234 ( -0.043 -3.223 -0.067) 3.224 7.820 ( 2.452 2.655 -2.967) 4.676 7.838 ( 2.447 0.847 -2.894) 3.884 7.972 ( -3.324 1.009 -2.138) 4.079 7.978 ( -2.763 0.396 -2.412) 3.689 8.398 ( 2.280 5.904 -0.832) 6.384 8.445 ( 2.660 4.471 -1.682) 5.468 8.517 ( 0.299 2.523 1.413) 2.907 8.635 ( -2.450 -6.251 -0.489) 6.731 9.177 ( 1.728 0.666 0.083) 1.854 9.202 ( 2.465 -1.458 -0.753) 2.961 9.326 ( -4.238 1.558 1.240) 4.682 9.362 ( -3.430 -1.557 0.572) 3.810 10.043 ( 2.022 2.079 0.257) 2.911 10.100 ( 2.294 -3.431 -0.320) 4.139 10.118 ( -0.986 2.502 0.608) 2.757 10.180 ( -1.070 -3.526 -0.079) 3.685 ======================= Grid point 97 (42/105) ======================= q-point: (-0.50 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -0.699 4.972 -1.753) 5.318 2.012 ( 0.699 4.972 -1.753) 5.318 2.073 ( -1.193 -0.272 -0.907) 1.523 2.073 ( 1.193 -0.272 -0.907) 1.523 2.162 ( -1.195 5.268 1.026) 5.499 2.162 ( 1.195 5.268 1.026) 5.499 2.299 ( -3.603 -6.759 0.784) 7.700 2.299 ( 3.603 -6.759 0.784) 7.700 2.533 ( -5.022 2.772 0.011) 5.736 2.533 ( 5.022 2.772 0.011) 5.736 2.586 ( -2.646 -2.372 -0.070) 3.555 2.586 ( 2.646 -2.372 -0.070) 3.555 2.997 ( -1.377 0.892 0.007) 1.641 2.997 ( 1.377 0.892 0.007) 1.641 3.014 ( -1.326 -0.881 -0.006) 1.592 3.014 ( 1.326 -0.881 -0.006) 1.592 3.368 ( -1.435 2.765 -2.011) 3.708 3.368 ( 1.435 2.765 -2.011) 3.708 3.446 ( -2.236 -4.878 -2.448) 5.898 3.446 ( 2.236 -4.878 -2.448) 5.898 4.256 ( -3.653 5.908 1.086) 7.030 4.256 ( 3.653 5.908 1.086) 7.030 4.301 ( -3.196 1.479 1.906) 4.004 4.301 ( 3.196 1.479 1.906) 4.004 6.734 ( -4.282 3.144 -0.597) 5.346 6.734 ( 4.282 3.144 -0.597) 5.346 6.796 ( -4.289 -3.037 -1.626) 5.501 6.796 ( 4.289 -3.037 -1.626) 5.501 7.169 ( -0.496 2.806 -0.544) 2.901 7.169 ( 0.496 2.806 -0.544) 2.901 7.227 ( -0.649 -2.960 -0.554) 3.080 7.227 ( 0.649 -2.960 -0.554) 3.080 7.873 ( -1.496 3.766 -3.455) 5.325 7.873 ( 1.496 3.766 -3.455) 5.325 7.924 ( -1.149 -1.273 -1.649) 2.379 7.924 ( 1.149 -1.273 -1.649) 2.379 8.445 ( -2.071 7.657 -0.685) 7.961 8.445 ( 2.071 7.657 -0.685) 7.961 8.569 ( -4.103 -4.293 -0.132) 5.940 8.569 ( 4.103 -4.293 -0.132) 5.940 9.226 ( -2.628 2.647 -0.059) 3.730 9.226 ( 2.628 2.647 -0.059) 3.730 9.287 ( -3.065 -3.246 0.616) 4.507 9.287 ( 3.065 -3.246 0.616) 4.507 10.086 ( -2.098 2.617 0.422) 3.381 10.086 ( 2.098 2.617 0.422) 3.381 10.148 ( -2.191 -3.641 -0.154) 4.252 10.148 ( 2.191 -3.641 -0.154) 4.252 ======================= Grid point 130 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 15.945) 15.945 1.090 ( 0.000 0.000 23.769) 23.769 1.142 ( 0.000 0.000 4.900) 4.900 1.347 ( 0.000 0.000 -6.786) 6.786 1.811 ( 0.000 0.000 -0.446) 0.446 1.861 ( 0.000 0.000 42.179) 42.179 1.962 ( 0.000 0.000 0.434) 0.434 2.055 ( 0.000 0.000 -1.545) 1.545 2.125 ( 0.000 0.000 -10.597) 10.597 2.333 ( 0.000 0.000 -7.631) 7.631 2.404 ( 0.000 0.000 -4.187) 4.187 2.406 ( 0.000 0.000 -4.087) 4.087 2.687 ( 0.000 0.000 4.694) 4.694 2.761 ( 0.000 0.000 3.894) 3.894 2.926 ( 0.000 0.000 2.762) 2.762 2.944 ( 0.000 0.000 2.410) 2.410 3.053 ( 0.000 0.000 -7.987) 7.987 3.187 ( 0.000 0.000 6.845) 6.845 3.270 ( 0.000 0.000 4.704) 4.704 3.474 ( 0.000 0.000 8.300) 8.300 3.574 ( 0.000 0.000 -4.401) 4.401 3.895 ( 0.000 0.000 -3.237) 3.237 4.256 ( 0.000 0.000 -0.689) 0.689 4.325 ( 0.000 0.000 -11.495) 11.495 6.488 ( 0.000 0.000 7.250) 7.250 6.538 ( 0.000 0.000 -4.811) 4.811 6.595 ( 0.000 0.000 2.890) 2.890 6.674 ( 0.000 0.000 4.807) 4.807 6.973 ( 0.000 0.000 -4.831) 4.831 7.028 ( 0.000 0.000 0.348) 0.348 7.071 ( 0.000 0.000 -2.531) 2.531 7.191 ( 0.000 0.000 -2.620) 2.620 7.325 ( 0.000 0.000 1.038) 1.038 7.364 ( 0.000 0.000 -1.280) 1.280 7.391 ( 0.000 0.000 -7.156) 7.156 7.413 ( 0.000 0.000 -5.738) 5.738 7.622 ( 0.000 0.000 0.802) 0.802 7.628 ( 0.000 0.000 1.506) 1.506 7.910 ( 0.000 0.000 8.663) 8.663 7.961 ( 0.000 0.000 3.443) 3.443 7.962 ( 0.000 0.000 2.916) 2.916 8.577 ( 0.000 0.000 -10.388) 10.388 9.624 ( 0.000 0.000 -3.865) 3.865 9.688 ( 0.000 0.000 -3.150) 3.150 10.287 ( 0.000 0.000 6.687) 6.687 10.482 ( 0.000 0.000 -2.282) 2.282 10.535 ( 0.000 0.000 -2.749) 2.749 10.868 ( 0.000 0.000 -11.642) 11.642 ======================= Grid point 131 (44/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 6.026 0.000 13.714) 14.979 1.042 ( -2.042 0.000 23.680) 23.768 1.089 ( -5.236 0.000 6.164) 8.088 1.253 ( -8.562 0.000 1.488) 8.690 1.840 ( 3.147 0.000 -5.649) 6.467 1.974 ( 4.056 0.000 13.482) 14.079 1.979 ( 1.597 0.000 0.050) 1.598 2.044 ( -1.126 0.000 -1.319) 1.734 2.141 ( 7.037 0.000 11.011) 13.068 2.404 ( 0.031 0.000 -4.175) 4.175 2.406 ( -0.030 0.000 -4.107) 4.107 2.423 ( 7.850 0.000 -5.632) 9.662 2.621 ( -5.780 0.000 8.107) 9.957 2.797 ( -1.259 0.000 -0.184) 1.273 2.929 ( 0.247 0.000 2.708) 2.719 2.941 ( -0.256 0.000 2.459) 2.473 2.985 ( -3.703 0.000 -3.267) 4.938 3.147 ( -6.109 0.000 8.321) 10.323 3.235 ( 0.008 0.000 3.079) 3.079 3.335 ( -5.375 0.000 0.057) 5.375 3.790 ( 12.606 0.000 0.550) 12.618 3.965 ( 5.376 0.000 -3.618) 6.480 4.222 ( -3.048 0.000 -2.367) 3.859 4.290 ( -3.495 0.000 -10.507) 11.073 6.510 ( 2.217 0.000 6.987) 7.330 6.542 ( 0.485 0.000 -4.027) 4.056 6.582 ( -1.123 0.000 0.794) 1.375 6.639 ( -3.271 0.000 5.320) 6.246 6.981 ( 1.114 0.000 -3.493) 3.666 7.060 ( 2.877 0.000 -0.223) 2.885 7.067 ( -1.198 0.000 -2.752) 3.002 7.172 ( -1.945 0.000 -2.257) 2.980 7.297 ( -0.677 0.000 1.819) 1.941 7.372 ( -1.361 0.000 1.325) 1.899 7.395 ( 0.360 0.000 -6.959) 6.968 7.410 ( -0.247 0.000 -5.992) 5.997 7.560 ( -1.733 0.000 2.469) 3.016 7.614 ( -1.509 0.000 0.442) 1.573 7.961 ( 0.012 0.000 3.328) 3.328 7.962 ( -0.010 0.000 3.048) 3.048 8.075 ( 12.552 0.000 2.818) 12.865 8.498 ( -7.613 0.000 -7.330) 10.568 9.636 ( 1.037 0.000 -3.715) 3.857 9.678 ( -0.869 0.000 -3.102) 3.221 10.297 ( 1.234 0.000 6.303) 6.422 10.407 ( -4.144 0.000 3.187) 5.228 10.645 ( 7.112 0.000 -9.567) 11.921 10.844 ( -2.567 0.000 -12.064) 12.334 ======================= Grid point 132 (45/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -7.735 0.000 9.500) 12.251 0.959 ( 7.735 0.000 9.500) 12.251 1.088 ( -6.815 0.000 14.699) 16.202 1.088 ( 6.815 0.000 14.699) 16.202 1.925 ( -5.083 0.000 -9.180) 10.493 1.925 ( 5.083 0.000 -9.180) 10.493 2.014 ( -1.865 0.000 -0.708) 1.995 2.014 ( 1.865 0.000 -0.708) 1.995 2.398 ( -13.701 0.000 21.957) 25.881 2.398 ( 13.701 0.000 21.957) 25.881 2.405 ( -0.047 0.000 -4.145) 4.145 2.405 ( 0.047 0.000 -4.145) 4.145 2.640 ( -10.438 0.000 -4.629) 11.419 2.640 ( 10.438 0.000 -4.629) 11.419 2.935 ( -0.356 0.000 2.581) 2.606 2.935 ( 0.356 0.000 2.581) 2.606 3.025 ( -5.454 0.000 1.239) 5.593 3.025 ( 5.454 0.000 1.239) 5.593 3.265 ( -2.535 0.000 2.446) 3.522 3.265 ( 2.535 0.000 2.446) 3.522 3.982 ( -5.926 0.000 -0.714) 5.969 3.982 ( 5.926 0.000 -0.714) 5.969 4.210 ( -3.431 0.000 -7.903) 8.615 4.210 ( 3.431 0.000 -7.903) 8.615 6.559 ( -1.175 0.000 -2.281) 2.566 6.559 ( 1.175 0.000 -2.281) 2.566 6.568 ( -3.646 0.000 6.261) 7.245 6.568 ( 3.646 0.000 6.261) 7.245 7.021 ( -2.838 0.000 -2.261) 3.629 7.021 ( 2.838 0.000 -2.261) 3.629 7.121 ( -3.164 0.000 -1.326) 3.431 7.121 ( 3.164 0.000 -1.326) 3.431 7.321 ( -2.718 0.000 2.752) 3.868 7.321 ( 2.718 0.000 2.752) 3.868 7.403 ( -0.447 0.000 -6.504) 6.519 7.403 ( 0.447 0.000 -6.504) 6.519 7.577 ( -2.140 0.000 0.603) 2.223 7.577 ( 2.140 0.000 0.603) 2.223 7.961 ( -0.038 0.000 3.197) 3.197 7.961 ( 0.038 0.000 3.197) 3.197 8.311 ( -11.447 0.000 -2.400) 11.696 8.311 ( 11.447 0.000 -2.400) 11.696 9.658 ( -1.189 0.000 -3.311) 3.518 9.658 ( 1.189 0.000 -3.311) 3.518 10.338 ( -2.976 0.000 5.384) 6.152 10.338 ( 2.976 0.000 5.384) 6.152 10.768 ( -5.350 0.000 -12.314) 13.426 10.768 ( 5.350 0.000 -12.314) 13.426 ======================= Grid point 135 (46/105) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 20.363 12.648) 23.971 1.093 ( 0.000 2.857 20.018) 20.220 1.409 ( 0.000 6.235 -5.860) 8.556 1.434 ( 0.000 23.106 4.393) 23.520 1.797 ( 0.000 -1.034 -0.489) 1.144 1.924 ( 0.000 6.305 33.020) 33.617 1.971 ( 0.000 2.161 1.647) 2.717 2.111 ( 0.000 2.113 -7.454) 7.747 2.195 ( 0.000 9.623 -3.088) 10.106 2.377 ( 0.000 4.599 -6.427) 7.903 2.435 ( 0.000 2.582 -4.456) 5.150 2.454 ( 0.000 3.565 -1.443) 3.846 2.656 ( 0.000 -2.445 3.908) 4.610 2.764 ( 0.000 0.435 4.261) 4.283 2.945 ( 0.000 1.625 2.156) 2.699 2.989 ( 0.000 3.741 2.003) 4.243 3.049 ( 0.000 -0.303 -6.376) 6.383 3.184 ( 0.000 -0.064 6.606) 6.606 3.308 ( 0.000 4.423 3.802) 5.833 3.475 ( 0.000 0.267 8.636) 8.640 3.565 ( 0.000 -0.893 -3.810) 3.913 3.873 ( 0.000 -2.034 -3.021) 3.642 4.226 ( 0.000 -2.978 -0.533) 3.025 4.292 ( 0.000 -3.197 -11.282) 11.727 6.461 ( 0.000 0.171 0.509) 0.537 6.584 ( 0.000 -0.578 2.481) 2.547 6.732 ( 0.000 11.037 -0.326) 11.041 6.864 ( 0.000 17.298 3.507) 17.650 6.947 ( 0.000 -1.840 -5.573) 5.869 6.968 ( 0.000 -2.552 -1.505) 2.963 7.132 ( 0.000 3.463 0.370) 3.483 7.274 ( 0.000 4.345 -0.528) 4.377 7.354 ( 0.000 2.156 -1.045) 2.396 7.356 ( 0.000 0.840 -2.273) 2.423 7.459 ( 0.000 6.474 -5.649) 8.592 7.488 ( 0.000 6.283 -3.618) 7.250 7.626 ( 0.000 1.108 1.080) 1.548 7.747 ( 0.000 12.700 -2.870) 13.020 7.890 ( 0.000 -0.300 5.505) 5.513 8.005 ( 0.000 4.190 1.110) 4.334 8.061 ( 0.000 8.750 4.944) 10.050 8.597 ( 0.000 2.311 -9.729) 10.000 9.598 ( 0.000 -2.532 -3.930) 4.675 9.651 ( 0.000 -3.497 -3.224) 4.757 10.258 ( 0.000 -2.728 6.291) 6.857 10.406 ( 0.000 -6.338 0.676) 6.374 10.511 ( 0.000 -2.359 -2.773) 3.641 10.805 ( 0.000 -5.954 -10.354) 11.944 ======================= Grid point 136 (47/105) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.659 7.549 16.866) 18.490 1.134 ( 4.301 17.006 13.655) 22.230 1.301 ( -9.127 6.672 1.000) 11.350 1.378 ( -5.455 22.143 5.811) 23.534 1.831 ( 3.595 -0.339 -4.641) 5.880 1.975 ( -0.855 1.137 -1.503) 2.070 2.022 ( 5.937 3.783 16.418) 17.864 2.105 ( -0.284 4.432 -2.376) 5.037 2.223 ( 4.799 8.948 4.336) 11.040 2.405 ( 0.134 2.381 -4.138) 4.776 2.458 ( 1.497 4.567 -0.347) 4.819 2.475 ( 5.403 2.039 -5.138) 7.730 2.612 ( -4.241 -0.551 6.279) 7.597 2.780 ( -1.199 -0.876 1.613) 2.193 2.941 ( -0.709 1.081 1.410) 1.914 2.969 ( -2.280 2.380 2.285) 4.010 3.021 ( -0.487 3.105 -2.314) 3.903 3.173 ( -5.011 2.933 8.729) 10.484 3.233 ( -1.640 0.304 3.461) 3.842 3.342 ( -5.135 1.176 -0.257) 5.274 3.774 ( 11.948 -1.551 1.277) 12.116 3.936 ( 4.865 -2.624 -3.412) 6.496 4.195 ( -2.702 -2.633 -2.073) 4.304 4.258 ( -3.350 -3.050 -10.288) 11.242 6.477 ( 1.669 -0.069 0.430) 1.725 6.565 ( -1.878 -0.652 1.479) 2.477 6.738 ( 0.809 11.240 0.335) 11.274 6.825 ( -3.176 14.787 2.876) 15.395 6.951 ( 1.220 -1.233 -3.901) 4.269 6.993 ( 0.996 -0.431 -2.569) 2.788 7.152 ( 1.733 3.228 0.044) 3.665 7.257 ( -2.789 5.792 -0.468) 6.446 7.316 ( 0.516 1.200 -0.234) 1.327 7.392 ( 0.151 2.029 -0.846) 2.203 7.462 ( 0.534 6.870 -5.329) 8.710 7.500 ( 0.789 7.447 -3.138) 8.119 7.598 ( -3.648 4.054 1.537) 5.666 7.631 ( -4.269 3.981 0.736) 5.883 7.972 ( 2.437 1.708 1.817) 3.487 8.001 ( -0.296 3.829 1.606) 4.162 8.161 ( 9.883 8.372 1.539) 13.044 8.528 ( -6.714 3.244 -7.226) 10.384 9.607 ( 0.872 -2.718 -3.788) 4.743 9.644 ( -0.712 -3.334 -3.228) 4.695 10.268 ( 1.128 -2.780 5.960) 6.672 10.360 ( -3.174 -4.347 3.565) 6.456 10.593 ( 6.293 -4.450 -7.290) 10.609 10.781 ( -2.496 -5.852 -10.570) 12.337 ======================= Grid point 137 (48/105) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -7.327 5.007 11.801) 14.765 1.116 ( 7.327 5.007 11.801) 14.765 1.255 ( -6.498 21.969 8.270) 24.357 1.255 ( 6.498 21.969 8.270) 24.357 1.916 ( -4.587 0.033 -7.027) 8.391 1.916 ( 4.587 0.033 -7.027) 8.391 2.086 ( -1.913 5.743 1.694) 6.286 2.086 ( 1.913 5.743 1.694) 6.286 2.361 ( -5.580 1.712 2.813) 6.479 2.361 ( 5.580 1.712 2.813) 6.479 2.509 ( -5.005 3.773 7.312) 9.630 2.509 ( 5.005 3.773 7.312) 9.630 2.643 ( -10.401 1.664 -1.628) 10.659 2.643 ( 10.401 1.664 -1.628) 10.659 2.943 ( -1.039 1.042 2.871) 3.226 2.943 ( 1.039 1.042 2.871) 3.226 3.060 ( -4.350 3.222 1.194) 5.543 3.060 ( 4.350 3.222 1.194) 5.543 3.267 ( -3.049 0.639 2.615) 4.068 3.267 ( 3.049 0.639 2.615) 4.068 3.953 ( -5.292 -2.834 -0.287) 6.010 3.953 ( 5.292 -2.834 -0.287) 6.010 4.184 ( -2.999 -2.447 -7.524) 8.461 4.184 ( 2.999 -2.447 -7.524) 8.461 6.520 ( -2.569 -0.515 0.467) 2.661 6.520 ( 2.569 -0.515 0.467) 2.661 6.769 ( -2.394 12.450 1.642) 12.784 6.769 ( 2.394 12.450 1.642) 12.784 6.985 ( -1.689 -0.081 -3.007) 3.450 6.985 ( 1.689 -0.081 -3.007) 3.450 7.195 ( -2.900 4.247 -0.256) 5.148 7.195 ( 2.900 4.247 -0.256) 5.148 7.358 ( -2.918 2.684 1.184) 4.138 7.358 ( 2.918 2.684 1.184) 4.138 7.484 ( -1.716 9.422 -3.951) 10.360 7.484 ( 1.716 9.422 -3.951) 10.360 7.581 ( -1.947 0.733 0.388) 2.116 7.581 ( 1.947 0.733 0.388) 2.116 7.994 ( -0.537 3.124 1.907) 3.699 7.994 ( 0.537 3.124 1.907) 3.699 8.363 ( -10.097 5.392 -3.050) 11.846 8.363 ( 10.097 5.392 -3.050) 11.846 9.626 ( -1.019 -3.034 -3.438) 4.697 9.626 ( 1.019 -3.034 -3.438) 4.697 10.304 ( -2.546 -3.224 5.193) 6.622 10.304 ( 2.546 -3.224 5.193) 6.622 10.708 ( -5.145 -5.486 -10.286) 12.742 10.708 ( 5.145 -5.486 -10.286) 12.742 ======================= Grid point 140 (49/105) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.000 8.351 14.128) 16.411 1.358 ( 0.000 11.310 13.231) 17.407 1.572 ( 0.000 8.701 -1.234) 8.788 1.775 ( 0.000 0.835 -0.681) 1.077 1.907 ( 0.000 18.388 0.062) 18.388 1.956 ( 0.000 1.281 1.324) 1.842 2.180 ( 0.000 6.529 -4.488) 7.923 2.237 ( 0.000 17.293 8.516) 19.276 2.428 ( 0.000 11.495 -0.248) 11.498 2.457 ( 0.000 2.241 -0.731) 2.358 2.484 ( 0.000 2.183 -5.449) 5.871 2.520 ( 0.000 1.542 3.003) 3.376 2.647 ( 0.000 4.441 1.927) 4.841 2.790 ( 0.000 2.553 4.924) 5.546 2.976 ( 0.000 0.992 1.107) 1.486 3.027 ( 0.000 -0.039 -2.313) 2.313 3.083 ( 0.000 3.684 1.978) 4.181 3.203 ( 0.000 2.682 5.039) 5.708 3.457 ( 0.000 8.941 -2.071) 9.177 3.486 ( 0.000 0.479 7.848) 7.862 3.549 ( 0.000 0.843 0.200) 0.867 3.835 ( 0.000 -0.803 -1.776) 1.949 4.139 ( 0.000 -5.695 -0.041) 5.695 4.202 ( 0.000 -5.658 -10.322) 11.771 6.484 ( 0.000 1.896 0.293) 1.919 6.586 ( 0.000 0.905 1.674) 1.903 6.843 ( 0.000 1.182 1.308) 1.763 6.900 ( 0.000 -2.601 -5.811) 6.366 6.949 ( 0.000 -0.029 -1.143) 1.143 7.195 ( 0.000 2.113 1.370) 2.518 7.254 ( 0.000 13.127 0.604) 13.141 7.307 ( 0.000 4.581 -3.200) 5.588 7.415 ( 0.000 4.979 0.189) 4.982 7.427 ( 0.000 5.040 -1.778) 5.344 7.551 ( 0.000 1.870 -0.339) 1.901 7.619 ( 0.000 7.017 -1.286) 7.134 7.747 ( 0.000 10.131 2.117) 10.350 7.918 ( 0.000 3.922 2.776) 4.805 8.021 ( 0.000 7.743 -0.344) 7.751 8.171 ( 0.000 15.946 -9.193) 18.407 8.313 ( 0.000 16.388 2.889) 16.641 8.685 ( 0.000 6.819 -7.378) 10.046 9.531 ( 0.000 -3.981 -3.952) 5.609 9.560 ( 0.000 -5.244 -3.430) 6.266 10.191 ( 0.000 -3.657 5.218) 6.372 10.276 ( 0.000 -6.091 3.341) 6.948 10.444 ( 0.000 -4.228 -2.787) 5.064 10.654 ( 0.000 -8.503 -7.415) 11.282 ======================= Grid point 141 (50/105) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.431 9.534 12.909) 16.054 1.412 ( -3.743 10.191 4.138) 11.619 1.492 ( 2.110 9.129 10.415) 14.009 1.784 ( -4.448 11.708 1.384) 12.601 1.882 ( 1.874 6.516 -1.194) 6.885 1.979 ( 0.258 2.202 -3.115) 3.823 2.181 ( 2.275 10.015 -0.567) 10.286 2.282 ( 1.713 14.097 3.797) 14.700 2.417 ( -0.161 8.349 -1.497) 8.484 2.469 ( -1.427 2.285 -4.821) 5.523 2.485 ( 1.917 0.642 -1.189) 2.345 2.526 ( 0.317 0.163 2.994) 3.015 2.658 ( 2.057 7.334 4.614) 8.905 2.791 ( -0.688 2.313 4.277) 4.911 2.965 ( -0.436 1.219 1.080) 1.687 3.018 ( -1.083 2.069 0.912) 2.507 3.088 ( 0.993 3.588 1.511) 4.018 3.239 ( 2.899 2.717 3.527) 5.313 3.295 ( -9.691 6.226 5.891) 12.937 3.412 ( -4.250 6.695 -1.716) 8.113 3.733 ( 9.867 -2.252 2.659) 10.464 3.878 ( 3.022 -2.533 -2.331) 4.581 4.119 ( -1.555 -4.855 -1.308) 5.263 4.175 ( -2.620 -5.040 -9.432) 11.010 6.495 ( 1.152 1.651 0.373) 2.048 6.566 ( -1.837 0.856 1.314) 2.416 6.848 ( 0.649 0.797 -0.168) 1.042 6.891 ( -0.931 -1.925 -3.845) 4.400 6.983 ( 3.173 1.041 -1.169) 3.538 7.139 ( -4.172 3.860 0.453) 5.701 7.289 ( 2.112 11.772 -0.102) 11.960 7.334 ( 2.576 2.166 -1.979) 3.904 7.373 ( -2.194 5.869 -1.453) 6.432 7.445 ( -0.917 2.865 -0.365) 3.030 7.566 ( 2.379 4.164 -0.141) 4.798 7.634 ( 1.008 6.254 -0.958) 6.407 7.739 ( -0.591 11.306 2.106) 11.516 7.845 ( -5.797 11.392 2.514) 13.027 8.048 ( 1.868 5.116 -0.458) 5.466 8.128 ( -2.734 11.026 -4.363) 12.169 8.401 ( 6.840 15.206 -1.310) 16.725 8.641 ( -4.326 8.265 -6.079) 11.134 9.535 ( 0.453 -4.252 -3.822) 5.735 9.556 ( -0.388 -5.081 -3.471) 6.165 10.199 ( 0.873 -3.782 5.033) 6.355 10.258 ( -1.620 -5.312 3.983) 6.835 10.491 ( 4.192 -5.530 -4.629) 8.341 10.634 ( -2.042 -8.205 -7.396) 11.234 ======================= Grid point 142 (51/105) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -7.012 9.484 8.049) 14.279 1.261 ( 7.012 9.484 8.049) 14.279 1.639 ( -8.845 12.816 8.401) 17.693 1.639 ( 8.845 12.816 8.401) 17.693 1.945 ( -3.223 3.023 -5.453) 7.019 1.945 ( 3.223 3.023 -5.453) 7.019 2.255 ( -3.970 11.903 1.277) 12.612 2.255 ( 3.970 11.903 1.277) 12.612 2.436 ( -1.755 3.909 -3.062) 5.267 2.436 ( 1.755 3.909 -3.062) 5.267 2.516 ( -1.280 -1.209 -0.030) 1.761 2.516 ( 1.280 -1.209 -0.030) 1.761 2.736 ( -4.783 6.122 5.804) 9.698 2.736 ( 4.783 6.122 5.804) 9.698 2.983 ( -2.064 2.671 2.999) 4.516 2.983 ( 2.064 2.671 2.999) 4.516 3.141 ( -5.053 4.571 2.083) 7.125 3.141 ( 5.053 4.571 2.083) 7.125 3.323 ( -4.664 5.937 1.670) 7.732 3.323 ( 4.664 5.937 1.670) 7.732 3.877 ( -4.268 -4.436 0.514) 6.177 3.877 ( 4.268 -4.436 0.514) 6.177 4.119 ( -2.225 -3.784 -6.320) 7.695 4.119 ( 2.225 -3.784 -6.320) 7.695 6.526 ( -2.037 1.133 0.702) 2.434 6.526 ( 2.037 1.133 0.702) 2.434 6.868 ( -1.283 -0.366 -1.970) 2.379 6.868 ( 1.283 -0.366 -1.970) 2.379 7.056 ( -4.262 2.834 -0.382) 5.132 7.056 ( 4.262 2.834 -0.382) 5.132 7.328 ( -2.074 8.575 -1.564) 8.959 7.328 ( 2.074 8.575 -1.564) 8.959 7.398 ( -3.243 1.528 -0.469) 3.615 7.398 ( 3.243 1.528 -0.469) 3.615 7.625 ( -2.521 4.782 -0.364) 5.418 7.625 ( 2.521 4.782 -0.364) 5.418 7.752 ( -2.851 14.702 2.462) 15.177 7.752 ( 2.851 14.702 2.462) 15.177 8.084 ( -1.963 6.358 -1.652) 6.856 8.084 ( 1.963 6.358 -1.652) 6.856 8.534 ( -6.560 11.590 -3.825) 13.856 8.534 ( 6.560 11.590 -3.825) 13.856 9.546 ( -0.611 -4.716 -3.604) 5.967 9.546 ( 0.611 -4.716 -3.604) 5.967 10.224 ( -1.697 -4.336 4.624) 6.563 10.224 ( 1.697 -4.336 4.624) 6.563 10.575 ( -4.048 -7.231 -6.758) 10.693 10.575 ( 4.048 -7.231 -6.758) 10.693 ======================= Grid point 145 (52/105) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.000 11.528 7.268) 13.628 1.554 ( 0.000 9.002 12.134) 15.108 1.731 ( 0.000 7.404 -1.234) 7.506 1.801 ( 0.000 2.304 -1.319) 2.655 2.023 ( 0.000 5.358 -1.227) 5.497 2.124 ( 0.000 5.874 -3.911) 7.057 2.332 ( 0.000 3.519 3.699) 5.105 2.388 ( 0.000 -1.511 0.979) 1.800 2.508 ( 0.000 -0.501 -1.476) 1.558 2.535 ( 0.000 3.538 -4.843) 5.997 2.553 ( 0.000 5.502 -5.465) 7.755 2.602 ( 0.000 5.533 0.311) 5.542 2.838 ( 0.000 9.550 5.480) 11.011 2.873 ( 0.000 5.363 4.595) 7.062 2.974 ( 0.000 -0.910 -0.119) 0.917 3.055 ( 0.000 3.514 2.029) 4.058 3.161 ( 0.000 4.908 3.382) 5.961 3.312 ( 0.000 8.231 1.347) 8.341 3.466 ( 0.000 -2.797 3.557) 4.525 3.507 ( 0.000 1.476 -3.133) 3.464 3.743 ( 0.000 13.034 0.949) 13.069 3.883 ( 0.000 5.512 0.785) 5.567 4.009 ( 0.000 -6.475 1.114) 6.570 4.085 ( 0.000 -4.875 -7.193) 8.690 6.529 ( 0.000 2.414 0.980) 2.605 6.620 ( 0.000 2.469 0.617) 2.545 6.842 ( 0.000 -3.128 -5.413) 6.252 6.850 ( 0.000 0.161 -1.767) 1.775 6.948 ( 0.000 0.173 0.591) 0.616 7.215 ( 0.000 0.233 2.126) 2.139 7.274 ( 0.000 -0.872 -2.340) 2.497 7.440 ( 0.000 2.801 -4.491) 5.293 7.476 ( 0.000 -0.332 2.973) 2.991 7.528 ( 0.000 4.830 -1.556) 5.074 7.743 ( 0.000 14.479 -0.301) 14.482 7.770 ( 0.000 7.798 0.623) 7.823 7.883 ( 0.000 3.637 0.996) 3.771 8.088 ( 0.000 1.230 -2.847) 3.102 8.102 ( 0.000 13.362 5.151) 14.320 8.514 ( 0.000 15.134 -7.289) 16.798 8.674 ( 0.000 18.213 0.473) 18.219 8.859 ( 0.000 9.720 -4.637) 10.769 9.449 ( 0.000 -3.982 -3.461) 5.276 9.458 ( 0.000 -4.549 -3.401) 5.680 10.122 ( 0.000 -3.221 3.977) 5.118 10.173 ( 0.000 -3.981 3.613) 5.376 10.348 ( 0.000 -5.215 -2.565) 5.811 10.487 ( 0.000 -7.794 -4.518) 9.009 ======================= Grid point 146 (53/105) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 1.034 12.098 6.522) 13.783 1.602 ( -7.540 7.376 2.041) 10.743 1.636 ( 6.880 8.324 10.248) 14.887 1.912 ( 6.357 2.801 -2.945) 7.545 1.959 ( -6.486 5.364 3.098) 8.969 2.094 ( -2.944 5.310 -3.748) 7.135 2.341 ( 2.154 1.975 -2.232) 3.677 2.426 ( 2.226 -0.498 2.740) 3.565 2.488 ( -1.636 -0.207 -3.965) 4.294 2.530 ( -0.609 2.111 -3.219) 3.898 2.554 ( 0.008 5.431 -4.517) 7.064 2.581 ( -1.891 7.273 -0.343) 7.522 2.845 ( 0.760 8.340 5.506) 10.022 2.872 ( -0.268 5.192 4.438) 6.835 2.987 ( 1.578 0.774 1.457) 2.283 3.055 ( -0.517 2.251 1.870) 2.972 3.174 ( 1.726 5.507 3.222) 6.610 3.311 ( -2.431 4.501 1.790) 5.420 3.420 ( 1.073 5.448 0.124) 5.554 3.559 ( 0.181 4.837 -0.173) 4.844 3.737 ( 1.168 4.524 0.646) 4.717 3.868 ( -2.143 2.372 1.481) 3.523 4.022 ( 1.459 -3.728 -0.767) 4.076 4.079 ( -0.721 -3.342 -5.800) 6.733 6.537 ( 0.868 2.384 0.884) 2.686 6.599 ( -1.878 2.362 0.715) 3.101 6.837 ( 0.143 -1.857 -4.008) 4.420 6.855 ( -0.118 -0.995 -3.278) 3.428 6.990 ( 3.888 0.230 0.523) 3.929 7.160 ( -4.079 0.068 0.473) 4.107 7.321 ( 3.309 -0.814 -0.391) 3.431 7.441 ( -1.496 -0.898 -1.816) 2.518 7.457 ( -0.091 4.114 0.131) 4.117 7.514 ( -1.441 5.237 -1.536) 5.645 7.748 ( 0.712 10.771 -0.551) 10.808 7.778 ( 0.120 8.162 0.070) 8.163 7.907 ( 2.550 5.258 1.537) 6.042 8.037 ( -3.087 6.325 1.534) 7.203 8.171 ( 4.913 10.168 0.576) 11.307 8.428 ( -7.050 15.479 -3.920) 17.455 8.726 ( 3.777 16.011 -2.165) 16.592 8.842 ( -1.785 10.817 -4.349) 11.794 9.449 ( 0.041 -4.116 -3.397) 5.337 9.456 ( -0.217 -4.607 -3.368) 5.712 10.128 ( 0.590 -3.267 3.931) 5.145 10.164 ( -0.884 -3.790 3.719) 5.383 10.377 ( 2.684 -5.765 -3.208) 7.123 10.474 ( -1.423 -7.552 -4.489) 8.900 ======================= Grid point 147 (54/105) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -5.319 10.935 4.120) 12.839 1.471 ( 5.319 10.935 4.120) 12.839 1.799 ( -9.221 5.713 8.537) 13.804 1.799 ( 9.221 5.713 8.537) 13.804 2.019 ( -4.746 3.940 -4.067) 7.388 2.019 ( 4.746 3.940 -4.067) 7.388 2.406 ( -3.743 -0.338 -4.732) 6.043 2.406 ( 3.743 -0.338 -4.732) 6.043 2.499 ( -2.343 1.299 0.795) 2.795 2.499 ( 2.343 1.299 0.795) 2.795 2.557 ( -0.476 7.147 -3.207) 7.848 2.557 ( 0.476 7.147 -3.207) 7.848 2.861 ( -0.789 6.087 4.790) 7.785 2.861 ( 0.789 6.087 4.790) 7.785 3.028 ( -2.174 1.655 2.319) 3.583 3.028 ( 2.174 1.655 2.319) 3.583 3.233 ( -4.201 4.760 2.391) 6.784 3.233 ( 4.201 4.760 2.391) 6.784 3.497 ( -5.018 9.081 -0.208) 10.378 3.497 ( 5.018 9.081 -0.208) 10.378 3.802 ( -4.290 -1.598 1.190) 4.730 3.802 ( 4.290 -1.598 1.190) 4.730 4.055 ( -1.671 -1.691 -3.310) 4.075 4.055 ( 1.671 -1.691 -3.310) 4.075 6.562 ( -1.741 2.320 0.771) 3.001 6.562 ( 1.741 2.320 0.771) 3.001 6.846 ( -0.640 -1.376 -3.633) 3.937 6.846 ( 0.640 -1.376 -3.633) 3.937 7.075 ( -4.658 0.176 0.270) 4.669 7.075 ( 4.658 0.176 0.270) 4.669 7.385 ( -3.374 -1.042 0.510) 3.568 7.385 ( 3.374 -1.042 0.510) 3.568 7.481 ( -1.725 5.270 -2.088) 5.925 7.481 ( 1.725 5.270 -2.088) 5.925 7.767 ( -1.052 7.988 -0.576) 8.077 7.767 ( 1.052 7.988 -0.576) 8.077 7.971 ( -3.694 6.733 1.988) 7.933 7.971 ( 3.694 6.733 1.988) 7.933 8.287 ( -7.061 13.343 -1.134) 15.138 8.287 ( 7.061 13.343 -1.134) 15.138 8.794 ( -3.122 13.239 -3.633) 14.079 8.794 ( 3.122 13.239 -3.633) 14.079 9.451 ( -0.213 -4.458 -3.341) 5.575 9.451 ( 0.213 -4.458 -3.341) 5.575 10.144 ( -1.060 -3.459 3.846) 5.280 10.144 ( 1.060 -3.459 3.846) 5.280 10.433 ( -2.760 -6.804 -4.135) 8.427 10.433 ( 2.760 -6.804 -4.135) 8.427 ======================= Grid point 150 (55/105) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.000 11.445 1.635) 11.561 1.722 ( 0.000 7.709 6.152) 9.863 1.867 ( 0.000 4.170 -0.767) 4.240 1.882 ( 0.000 8.028 -1.251) 8.124 2.142 ( 0.000 5.585 -0.232) 5.590 2.214 ( 0.000 3.314 -3.057) 4.508 2.318 ( 0.000 -2.785 3.520) 4.489 2.324 ( 0.000 -3.857 0.257) 3.866 2.486 ( 0.000 -1.271 -1.344) 1.850 2.569 ( 0.000 0.318 -6.033) 6.042 2.631 ( 0.000 1.174 1.904) 2.237 2.668 ( 0.000 1.629 -0.928) 1.875 2.933 ( 0.000 2.000 2.092) 2.895 2.935 ( 0.000 -0.469 -1.884) 1.941 2.979 ( 0.000 2.286 1.438) 2.700 3.103 ( 0.000 0.617 2.447) 2.523 3.243 ( 0.000 0.948 -1.225) 1.549 3.392 ( 0.000 -3.862 0.359) 3.879 3.495 ( 0.000 7.492 -2.520) 7.904 3.655 ( 0.000 12.597 4.442) 13.357 3.796 ( 0.000 -6.680 -2.008) 6.976 3.930 ( 0.000 -0.050 -3.395) 3.396 4.078 ( 0.000 12.476 2.305) 12.687 4.139 ( 0.000 9.907 2.502) 10.218 6.575 ( 0.000 2.141 1.348) 2.530 6.680 ( 0.000 3.327 -0.495) 3.363 6.779 ( 0.000 -3.101 -4.348) 5.341 6.851 ( 0.000 -0.193 -3.987) 3.992 6.969 ( 0.000 2.136 0.319) 2.160 7.213 ( 0.000 -0.392 2.221) 2.256 7.252 ( 0.000 -1.239 -2.484) 2.776 7.400 ( 0.000 -3.912 -0.640) 3.964 7.546 ( 0.000 4.970 -1.498) 5.191 7.621 ( 0.000 4.521 -2.394) 5.116 7.907 ( 0.000 4.988 1.652) 5.255 7.919 ( 0.000 1.912 -0.135) 1.916 8.014 ( 0.000 11.184 -1.935) 11.350 8.115 ( 0.000 2.756 -4.483) 5.263 8.356 ( 0.000 10.645 5.993) 12.216 8.727 ( 0.000 5.812 -2.761) 6.434 8.986 ( 0.000 12.068 -1.168) 12.124 9.034 ( 0.000 7.132 -3.111) 7.781 9.383 ( 0.000 -2.198 -1.719) 2.791 9.392 ( 0.000 -1.836 -2.589) 3.174 10.062 ( 0.000 -2.592 2.578) 3.656 10.124 ( 0.000 -1.106 3.074) 3.267 10.242 ( 0.000 -5.311 -2.010) 5.678 10.350 ( 0.000 -5.872 -2.530) 6.394 ======================= Grid point 151 (56/105) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.745 11.406 1.596) 11.542 1.728 ( -1.200 6.453 2.587) 7.055 1.824 ( 1.302 9.204 4.454) 10.308 1.963 ( 3.601 3.371 -2.055) 5.343 2.076 ( -4.999 4.820 3.158) 7.629 2.170 ( -3.923 2.133 -2.620) 5.177 2.326 ( 2.362 -1.442 -3.703) 4.623 2.383 ( 2.409 -2.380 0.639) 3.446 2.474 ( -0.571 -0.975 -1.312) 1.731 2.546 ( -2.082 -0.053 -3.693) 4.240 2.638 ( 0.720 1.604 1.134) 2.092 2.666 ( -0.336 1.890 -0.905) 2.122 2.937 ( 0.420 2.150 2.094) 3.030 2.947 ( 0.486 1.471 0.693) 1.698 2.996 ( 2.104 0.587 0.228) 2.196 3.089 ( -1.464 0.534 2.078) 2.597 3.259 ( 1.729 1.259 -0.845) 2.300 3.377 ( -2.654 -0.675 1.230) 3.002 3.483 ( 1.498 3.157 -4.294) 5.536 3.664 ( -3.742 0.502 1.078) 3.926 3.782 ( 3.784 5.892 -0.425) 7.016 3.973 ( 0.341 2.423 0.265) 2.462 4.052 ( -0.214 11.083 1.378) 11.170 4.135 ( -0.874 8.405 1.741) 8.628 6.585 ( 1.039 2.341 1.075) 2.777 6.656 ( -2.112 3.175 -0.151) 3.816 6.789 ( 1.118 -2.569 -4.131) 4.992 6.842 ( -0.925 -0.614 -4.012) 4.163 7.007 ( 3.459 1.656 -0.012) 3.835 7.160 ( -3.777 0.025 0.266) 3.787 7.294 ( 2.715 -1.818 -0.481) 3.303 7.386 ( -1.531 -3.665 -0.029) 3.972 7.555 ( 1.041 5.239 -2.280) 5.808 7.614 ( -0.927 4.926 -2.425) 5.568 7.891 ( -0.776 3.966 -0.015) 4.041 7.910 ( -1.295 3.020 0.458) 3.318 8.041 ( 2.667 9.213 -1.445) 9.699 8.121 ( -0.156 4.833 -2.522) 5.453 8.401 ( 4.692 10.003 4.305) 11.857 8.663 ( -6.069 7.297 -1.222) 9.569 8.999 ( 1.071 10.606 -2.013) 10.848 9.032 ( -0.319 7.581 -3.028) 8.169 9.378 ( -0.274 -2.821 -2.068) 3.509 9.389 ( -0.450 -1.843 -2.373) 3.038 10.070 ( 0.845 -2.317 2.681) 3.643 10.114 ( -0.952 -1.296 3.012) 3.414 10.265 ( 2.143 -5.317 -2.164) 6.127 10.340 ( -1.073 -5.780 -2.531) 6.401 ======================= Grid point 152 (57/105) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -2.479 9.804 1.213) 10.185 1.681 ( 2.479 9.804 1.213) 10.185 1.913 ( -6.294 5.975 6.009) 10.555 1.913 ( 6.294 5.975 6.009) 10.555 2.087 ( -4.347 2.367 -2.857) 5.715 2.087 ( 4.347 2.367 -2.857) 5.715 2.377 ( -2.389 -1.339 -4.467) 5.239 2.377 ( 2.389 -1.339 -4.467) 5.239 2.498 ( -2.620 -0.543 -0.385) 2.704 2.498 ( 2.620 -0.543 -0.385) 2.704 2.654 ( -0.805 2.032 -0.100) 2.188 2.654 ( 0.805 2.032 -0.100) 2.188 2.946 ( -0.392 2.363 1.989) 3.113 2.946 ( 0.392 2.363 1.989) 3.113 3.048 ( -2.722 0.175 1.003) 2.906 3.048 ( 2.722 0.175 1.003) 2.906 3.310 ( -3.457 1.786 -0.006) 3.891 3.310 ( 3.457 1.786 -0.006) 3.891 3.559 ( -5.558 -2.469 -3.426) 6.981 3.559 ( 5.558 -2.469 -3.426) 6.981 3.895 ( -6.237 9.923 2.667) 12.019 3.895 ( 6.237 9.923 2.667) 12.019 4.099 ( -2.876 6.386 0.656) 7.035 4.099 ( 2.876 6.386 0.656) 7.035 6.614 ( -1.970 2.777 0.475) 3.438 6.614 ( 1.970 2.777 0.475) 3.438 6.817 ( -1.580 -1.544 -3.991) 4.561 6.817 ( 1.580 -1.544 -3.991) 4.561 7.083 ( -4.148 0.751 -0.208) 4.220 7.083 ( 4.148 0.751 -0.208) 4.220 7.345 ( -2.533 -2.775 0.157) 3.761 7.345 ( 2.533 -2.775 0.157) 3.761 7.585 ( -1.857 5.351 -2.616) 6.239 7.585 ( 1.857 5.351 -2.616) 6.239 7.888 ( -0.608 3.350 -0.259) 3.415 7.888 ( 0.608 3.350 -0.259) 3.415 8.095 ( -2.468 7.222 -0.882) 7.683 8.095 ( 2.468 7.222 -0.882) 7.683 8.525 ( -7.610 8.927 1.391) 11.812 8.525 ( 7.610 8.927 1.391) 11.812 9.020 ( -0.973 8.778 -2.782) 9.260 9.020 ( 0.973 8.778 -2.782) 9.260 9.379 ( -0.396 -2.649 -2.283) 3.519 9.379 ( 0.396 -2.649 -2.283) 3.519 10.092 ( -1.282 -1.736 2.875) 3.595 10.092 ( 1.282 -1.736 2.875) 3.595 10.309 ( -2.112 -5.532 -2.431) 6.401 10.309 ( 2.112 -5.532 -2.431) 6.401 ======================= Grid point 155 (58/105) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.000 8.768 -2.163) 9.031 1.863 ( 0.000 6.559 0.145) 6.561 1.959 ( 0.000 4.744 0.225) 4.749 2.038 ( 0.000 6.390 0.152) 6.392 2.213 ( 0.000 1.122 1.195) 1.639 2.233 ( 0.000 -2.106 -0.653) 2.205 2.259 ( 0.000 -1.682 -1.219) 2.077 2.280 ( 0.000 0.148 2.290) 2.295 2.458 ( 0.000 -1.470 -0.991) 1.773 2.578 ( 0.000 1.131 -3.602) 3.776 2.618 ( 0.000 -2.226 2.192) 3.123 2.666 ( 0.000 -1.431 0.596) 1.550 2.923 ( 0.000 -0.223 -4.101) 4.107 2.955 ( 0.000 0.357 1.249) 1.299 3.015 ( 0.000 1.443 1.142) 1.840 3.096 ( 0.000 -0.965 1.884) 2.117 3.237 ( 0.000 -0.218 -3.571) 3.578 3.329 ( 0.000 -2.263 -0.540) 2.326 3.531 ( 0.000 -2.723 -5.746) 6.358 3.624 ( 0.000 -7.531 -0.190) 7.534 3.945 ( 0.000 12.416 3.071) 12.790 4.018 ( 0.000 7.601 0.182) 7.603 4.309 ( 0.000 9.698 1.787) 9.861 4.339 ( 0.000 8.691 3.002) 9.195 6.613 ( 0.000 1.672 1.044) 1.971 6.721 ( 0.000 -2.476 -2.629) 3.612 6.747 ( 0.000 3.133 -1.813) 3.620 6.844 ( 0.000 -0.420 -4.351) 4.371 7.030 ( 0.000 3.736 -0.944) 3.853 7.203 ( 0.000 -0.489 1.815) 1.880 7.224 ( 0.000 -1.556 -2.099) 2.613 7.314 ( 0.000 -4.566 -0.462) 4.589 7.647 ( 0.000 4.858 -2.849) 5.631 7.705 ( 0.000 3.607 -2.937) 4.651 7.936 ( 0.000 0.148 -2.797) 2.801 7.947 ( 0.000 -0.242 -2.162) 2.176 8.222 ( 0.000 7.118 -1.794) 7.341 8.226 ( 0.000 9.798 -1.069) 9.856 8.505 ( 0.000 4.320 4.412) 6.175 8.751 ( 0.000 -2.761 -0.806) 2.876 9.133 ( 0.000 3.023 -2.107) 3.685 9.135 ( 0.000 3.064 -1.263) 3.314 9.378 ( 0.000 1.544 0.765) 1.723 9.382 ( 0.000 0.518 -1.062) 1.182 10.027 ( 0.000 -0.857 1.277) 1.538 10.120 ( 0.000 0.567 2.033) 2.111 10.140 ( 0.000 -4.658 -1.356) 4.851 10.252 ( 0.000 -3.996 -1.212) 4.176 ======================= Grid point 156 (59/105) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.071 8.275 -1.669) 8.442 1.862 ( -0.217 6.743 -0.380) 6.758 1.976 ( 1.932 5.559 1.855) 6.170 2.055 ( 1.601 5.010 -0.782) 5.318 2.134 ( -5.037 1.729 4.272) 6.828 2.175 ( -4.122 -0.887 -2.210) 4.760 2.300 ( 3.360 -1.624 -2.382) 4.427 2.354 ( 2.913 -0.711 -1.350) 3.289 2.456 ( 0.393 -0.666 0.332) 0.842 2.551 ( -2.360 0.906 -2.063) 3.263 2.631 ( 1.004 -1.943 1.605) 2.713 2.665 ( -0.345 -1.705 0.701) 1.875 2.949 ( 2.145 -0.156 -2.548) 3.334 2.967 ( 1.246 0.692 0.881) 1.675 3.011 ( -0.243 0.850 1.013) 1.344 3.082 ( -1.603 -1.013 1.434) 2.377 3.257 ( 2.095 -0.240 -2.987) 3.656 3.334 ( 0.155 -2.067 -0.408) 2.113 3.490 ( -3.080 -2.729 -5.779) 7.095 3.558 ( -5.270 -6.547 -1.699) 8.575 4.009 ( 5.708 11.770 2.944) 13.408 4.082 ( 5.038 7.639 1.139) 9.221 4.275 ( -3.087 9.531 2.065) 10.229 4.315 ( -2.554 8.051 2.456) 8.796 6.628 ( 1.546 1.969 0.705) 2.601 6.720 ( -2.447 3.115 -1.128) 4.119 6.740 ( 1.897 -2.262 -2.851) 4.104 6.828 ( -1.626 -0.758 -4.058) 4.437 7.055 ( 2.336 3.022 -1.125) 3.982 7.164 ( -2.800 0.439 0.051) 2.835 7.250 ( 1.633 -2.480 -0.565) 3.022 7.305 ( -0.900 -4.238 -0.431) 4.353 7.661 ( 1.406 5.168 -3.226) 6.252 7.708 ( 0.038 4.364 -3.200) 5.412 7.921 ( -1.231 -0.145 -2.503) 2.793 7.928 ( -1.541 -0.659 -2.122) 2.704 8.229 ( 1.590 8.915 -0.849) 9.095 8.261 ( 1.535 8.512 -1.256) 8.740 8.533 ( 3.102 3.168 3.515) 5.658 8.715 ( -3.717 -1.665 -0.216) 4.078 9.135 ( 0.426 3.070 -1.499) 3.443 9.146 ( 0.573 4.489 -1.538) 4.780 9.342 ( -1.700 -0.816 -0.232) 1.900 9.377 ( -1.587 0.203 -0.691) 1.743 10.042 ( 1.473 -0.466 1.436) 2.110 10.106 ( -1.200 0.361 1.752) 2.154 10.169 ( 2.307 -4.257 -1.140) 4.974 10.243 ( -1.016 -4.021 -1.223) 4.324 ======================= Grid point 157 (60/105) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( -0.424 7.473 -0.990) 7.551 1.855 ( 0.424 7.473 -0.990) 7.551 2.035 ( -4.057 5.748 3.890) 8.040 2.035 ( 4.057 5.748 3.890) 8.040 2.106 ( -2.878 0.114 -2.003) 3.508 2.106 ( 2.878 0.114 -2.003) 3.508 2.355 ( -2.091 -1.393 -3.391) 4.220 2.355 ( 2.091 -1.393 -3.391) 4.220 2.496 ( -3.146 0.724 0.061) 3.229 2.496 ( 3.146 0.724 0.061) 3.229 2.651 ( -1.004 -1.975 1.287) 2.562 2.651 ( 1.004 -1.975 1.287) 2.562 2.977 ( -0.822 1.157 0.360) 1.464 2.977 ( 0.822 1.157 0.360) 1.464 3.036 ( -2.793 -1.046 0.348) 3.003 3.036 ( 2.793 -1.046 0.348) 3.003 3.310 ( -2.781 -0.661 -1.383) 3.176 3.310 ( 2.781 -0.661 -1.383) 3.176 3.475 ( -2.380 -4.963 -4.431) 7.066 3.475 ( 2.380 -4.963 -4.431) 7.066 4.116 ( -3.676 10.914 2.778) 11.847 4.116 ( 3.676 10.914 2.778) 11.847 4.253 ( -2.687 7.259 1.747) 7.935 4.253 ( 2.687 7.259 1.747) 7.935 6.669 ( -2.588 2.623 -0.131) 3.688 6.669 ( 2.588 2.623 -0.131) 3.688 6.786 ( -2.592 -1.547 -3.351) 4.510 6.786 ( 2.592 -1.547 -3.351) 4.510 7.108 ( -2.962 1.710 -0.844) 3.523 7.108 ( 2.962 1.710 -0.844) 3.523 7.281 ( -1.519 -3.489 -0.366) 3.823 7.281 ( 1.519 -3.489 -0.366) 3.823 7.694 ( -1.598 5.376 -3.548) 6.637 7.694 ( 1.598 5.376 -3.548) 6.637 7.908 ( -0.228 -0.837 -2.121) 2.291 7.908 ( 0.228 -0.837 -2.121) 2.291 8.262 ( -1.283 8.954 -0.568) 9.064 8.262 ( 1.283 8.954 -0.568) 9.064 8.621 ( -5.493 0.765 1.400) 5.720 8.621 ( 5.493 0.765 1.400) 5.720 9.146 ( -0.543 4.555 -1.286) 4.765 9.146 ( 0.543 4.555 -1.286) 4.765 9.340 ( -1.511 -1.686 -0.840) 2.415 9.340 ( 1.511 -1.686 -0.840) 2.415 10.076 ( -1.859 0.171 1.661) 2.499 10.076 ( 1.859 0.171 1.661) 2.499 10.213 ( -2.073 -4.107 -1.216) 4.758 10.213 ( 2.073 -4.107 -1.216) 4.758 ======================= Grid point 160 (61/105) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 0.000 4.970 -1.509) 5.194 1.991 ( 0.000 5.402 -3.102) 6.229 2.031 ( 0.000 1.379 0.242) 1.400 2.075 ( 0.000 -2.249 -1.115) 2.510 2.184 ( 0.000 -1.664 -0.034) 1.664 2.195 ( 0.000 -1.921 0.570) 2.004 2.295 ( 0.000 2.901 -0.766) 3.000 2.297 ( 0.000 1.292 1.172) 1.744 2.444 ( 0.000 1.422 2.006) 2.459 2.534 ( 0.000 -5.716 2.055) 6.075 2.611 ( 0.000 1.732 -2.149) 2.759 2.639 ( 0.000 -1.183 -0.404) 1.250 2.929 ( 0.000 0.811 -2.340) 2.477 2.949 ( 0.000 -0.883 -0.244) 0.916 3.043 ( 0.000 1.384 0.786) 1.592 3.071 ( 0.000 -1.413 1.160) 1.828 3.256 ( 0.000 2.016 -3.614) 4.139 3.296 ( 0.000 -1.531 -2.106) 2.604 3.472 ( 0.000 -1.606 -4.171) 4.469 3.501 ( 0.000 -4.313 -1.712) 4.640 4.126 ( 0.000 5.164 2.284) 5.646 4.142 ( 0.000 3.392 1.294) 3.630 4.447 ( 0.000 3.856 2.094) 4.388 4.458 ( 0.000 2.815 2.579) 3.818 6.644 ( 0.000 1.519 0.167) 1.528 6.677 ( 0.000 -1.883 -1.154) 2.208 6.802 ( 0.000 2.173 -2.913) 3.634 6.832 ( 0.000 -0.923 -3.951) 4.057 7.112 ( 0.000 4.310 -1.434) 4.543 7.187 ( 0.000 -2.593 -1.314) 2.907 7.199 ( 0.000 0.300 0.762) 0.818 7.229 ( 0.000 -3.281 -0.575) 3.331 7.728 ( 0.000 2.923 -3.000) 4.189 7.752 ( 0.000 0.728 -2.752) 2.847 7.932 ( 0.000 -0.322 -4.513) 4.524 7.933 ( 0.000 -0.564 -4.733) 4.767 8.357 ( 0.000 5.468 -0.462) 5.488 8.383 ( 0.000 4.387 -0.721) 4.446 8.553 ( 0.000 2.242 1.783) 2.864 8.651 ( 0.000 -6.307 -0.183) 6.310 9.158 ( 0.000 0.542 -0.500) 0.737 9.165 ( 0.000 0.207 0.034) 0.210 9.401 ( 0.000 1.005 0.214) 1.028 9.407 ( 0.000 0.649 0.896) 1.106 10.027 ( 0.000 0.850 0.346) 0.918 10.064 ( 0.000 -2.887 -0.513) 2.932 10.143 ( 0.000 1.677 0.762) 1.842 10.187 ( 0.000 -2.691 -0.273) 2.705 ======================= Grid point 161 (62/105) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -0.190 4.767 -1.553) 5.017 1.983 ( -0.608 5.066 -2.326) 5.607 2.037 ( 0.602 -0.079 0.049) 0.609 2.068 ( -0.671 -2.800 -1.157) 3.103 2.168 ( -0.084 2.600 0.543) 2.658 2.230 ( -0.706 2.527 0.755) 2.730 2.250 ( 0.763 -0.595 0.239) 0.996 2.327 ( 0.002 -2.746 -1.294) 3.035 2.468 ( 2.661 2.595 1.902) 4.175 2.548 ( 1.221 -3.978 1.387) 4.386 2.593 ( -1.645 1.030 -1.450) 2.423 2.626 ( -1.332 -1.783 -0.072) 2.227 2.953 ( 2.230 0.550 -1.743) 2.884 2.966 ( 1.776 -0.585 -0.027) 1.870 3.032 ( -1.160 1.186 0.666) 1.787 3.057 ( -1.528 -1.304 0.900) 2.201 3.273 ( 1.786 1.820 -3.516) 4.343 3.307 ( 1.139 -1.059 -2.122) 2.632 3.428 ( -3.838 -1.964 -4.278) 6.074 3.450 ( -4.348 -3.869 -2.246) 6.239 4.186 ( 5.493 5.218 2.294) 7.916 4.204 ( 5.609 3.254 1.560) 6.670 4.410 ( -3.669 3.841 2.200) 5.749 4.424 ( -3.427 2.492 2.360) 4.850 6.664 ( 2.061 1.721 -0.156) 2.689 6.699 ( 2.226 -1.847 -1.415) 3.219 6.775 ( -2.571 2.284 -2.229) 4.098 6.810 ( -2.251 -1.239 -3.377) 4.243 7.123 ( 1.140 3.702 -1.504) 4.155 7.181 ( -1.346 1.331 -0.380) 1.931 7.195 ( 0.565 -3.130 -0.692) 3.255 7.226 ( -0.455 -3.294 -0.756) 3.410 7.750 ( 2.161 3.387 -3.342) 5.226 7.773 ( 1.912 1.477 -3.101) 3.931 7.903 ( -2.683 -0.890 -4.300) 5.146 7.908 ( -2.286 -1.060 -4.175) 4.877 8.386 ( 2.643 6.406 -0.235) 6.934 8.419 ( 2.777 5.441 -0.812) 6.162 8.546 ( -0.352 -0.059 1.583) 1.623 8.629 ( -2.328 -6.045 -0.103) 6.479 9.176 ( 1.980 1.543 -0.092) 2.512 9.193 ( 2.659 0.311 -0.212) 2.686 9.345 ( -4.447 1.138 0.554) 4.624 9.372 ( -3.779 -1.016 0.280) 3.923 10.051 ( 2.201 1.300 0.442) 2.594 10.092 ( 2.418 -2.687 -0.475) 3.646 10.132 ( -1.094 1.487 0.730) 1.985 10.176 ( -1.129 -2.762 -0.296) 2.998 ======================= Grid point 162 (63/105) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 157 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -0.012 4.819 -1.586) 5.073 1.977 ( 0.012 4.819 -1.586) 5.073 2.052 ( -0.924 -2.674 -0.745) 2.926 2.052 ( 0.924 -2.674 -0.745) 2.926 2.187 ( -1.953 6.403 1.064) 6.778 2.187 ( 1.953 6.403 1.064) 6.778 2.299 ( -2.456 -4.413 -0.844) 5.121 2.299 ( 2.456 -4.413 -0.844) 5.121 2.531 ( -3.223 2.628 -0.019) 4.159 2.531 ( 3.223 2.628 -0.019) 4.159 2.593 ( -1.804 -3.333 0.663) 3.848 2.593 ( 1.804 -3.333 0.663) 3.847 2.997 ( -1.725 0.873 -0.073) 1.935 2.997 ( 1.725 0.873 -0.073) 1.935 3.015 ( -2.317 -0.979 0.212) 2.524 3.015 ( 2.317 -0.979 0.212) 2.524 3.318 ( -1.782 1.803 -2.627) 3.651 3.318 ( 1.782 1.803 -2.627) 3.651 3.380 ( -1.314 -4.232 -3.751) 5.806 3.380 ( 1.314 -4.232 -3.751) 5.806 4.292 ( -2.375 6.105 2.287) 6.939 4.292 ( 2.375 6.105 2.287) 6.939 4.343 ( -2.215 1.157 2.000) 3.201 4.343 ( 2.215 1.157 2.000) 3.201 6.717 ( -3.165 2.136 -1.048) 3.960 6.717 ( 3.165 2.136 -1.048) 3.960 6.754 ( -3.207 -1.678 -2.222) 4.247 6.754 ( 3.207 -1.678 -2.222) 4.247 7.151 ( -1.621 2.624 -1.124) 3.283 7.151 ( 1.621 2.624 -1.124) 3.283 7.211 ( -0.937 -3.363 -0.904) 3.606 7.211 ( 0.937 -3.363 -0.904) 3.606 7.793 ( -1.183 4.483 -3.952) 6.093 7.793 ( 1.183 4.483 -3.952) 6.093 7.868 ( -0.642 -2.959 -3.493) 4.623 7.868 ( 0.642 -2.959 -3.493) 4.623 8.435 ( -1.656 8.040 -0.182) 8.211 8.435 ( 1.656 8.040 -0.182) 8.211 8.571 ( -3.051 -5.183 0.428) 6.029 8.571 ( 3.051 -5.183 0.428) 6.029 9.226 ( -2.000 3.758 0.094) 4.258 9.226 ( 2.000 3.758 0.094) 4.258 9.295 ( -2.378 -2.945 0.122) 3.787 9.295 ( 2.378 -2.945 0.122) 3.787 10.096 ( -2.185 1.751 0.546) 2.853 10.096 ( 2.185 1.751 0.546) 2.853 10.143 ( -2.212 -2.927 -0.315) 3.682 10.143 ( 2.212 -2.927 -0.315) 3.682 ======================= Grid point 195 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 11.094) 11.094 1.219 ( 0.000 0.000 1.934) 1.934 1.311 ( 0.000 0.000 3.704) 3.704 1.510 ( 0.000 0.000 14.236) 14.236 1.816 ( 0.000 0.000 -1.811) 1.811 1.973 ( 0.000 0.000 0.616) 0.616 1.991 ( 0.000 0.000 3.434) 3.434 2.020 ( 0.000 0.000 -1.757) 1.757 2.163 ( 0.000 0.000 -8.912) 8.912 2.329 ( 0.000 0.000 -2.793) 2.793 2.332 ( 0.000 0.000 -2.863) 2.863 2.540 ( 0.000 0.000 4.714) 4.714 2.732 ( 0.000 0.000 9.300) 9.300 2.825 ( 0.000 0.000 2.037) 2.037 2.918 ( 0.000 0.000 6.016) 6.016 2.974 ( 0.000 0.000 1.742) 1.742 2.983 ( 0.000 0.000 1.307) 1.307 3.288 ( 0.000 0.000 3.453) 3.453 3.339 ( 0.000 0.000 1.882) 1.882 3.593 ( 0.000 0.000 4.277) 4.277 3.647 ( 0.000 0.000 6.078) 6.078 3.800 ( 0.000 0.000 -8.096) 8.096 4.064 ( 0.000 0.000 -10.553) 10.553 4.191 ( 0.000 0.000 -5.442) 5.442 6.488 ( 0.000 0.000 0.051) 0.051 6.608 ( 0.000 0.000 -2.229) 2.229 6.654 ( 0.000 0.000 8.582) 8.582 6.777 ( 0.000 0.000 4.620) 4.620 6.918 ( 0.000 0.000 0.250) 0.250 7.021 ( 0.000 0.000 -2.572) 2.572 7.028 ( 0.000 0.000 -0.595) 0.595 7.104 ( 0.000 0.000 -5.848) 5.848 7.277 ( 0.000 0.000 -3.457) 3.457 7.303 ( 0.000 0.000 -4.507) 4.507 7.331 ( 0.000 0.000 -0.325) 0.325 7.337 ( 0.000 0.000 -1.113) 1.113 7.640 ( 0.000 0.000 0.859) 0.859 7.650 ( 0.000 0.000 0.617) 0.617 8.011 ( 0.000 0.000 1.775) 1.775 8.014 ( 0.000 0.000 1.739) 1.739 8.081 ( 0.000 0.000 7.827) 7.827 8.385 ( 0.000 0.000 -8.351) 8.351 9.563 ( 0.000 0.000 -1.742) 1.742 9.616 ( 0.000 0.000 -3.470) 3.470 10.384 ( 0.000 0.000 2.545) 2.545 10.460 ( 0.000 0.000 0.998) 0.998 10.474 ( 0.000 0.000 -3.042) 3.042 10.654 ( 0.000 0.000 -8.631) 8.631 ======================= Grid point 196 (65/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 2.695 0.000 9.683) 10.051 1.193 ( -2.603 0.000 3.249) 4.163 1.337 ( 2.930 0.000 7.006) 7.594 1.502 ( -1.538 0.000 18.319) 18.383 1.744 ( -4.453 0.000 -6.315) 7.727 1.881 ( -7.967 0.000 -1.822) 8.173 1.981 ( 0.777 0.000 0.167) 0.795 2.014 ( -0.600 0.000 -1.491) 1.607 2.285 ( 9.040 0.000 -6.238) 10.984 2.330 ( 0.036 0.000 -2.799) 2.799 2.331 ( -0.037 0.000 -2.849) 2.849 2.563 ( -0.962 0.000 -8.832) 8.884 2.724 ( 0.727 0.000 16.510) 16.526 2.804 ( -1.366 0.000 3.460) 3.720 2.975 ( 0.127 0.000 1.676) 1.681 2.982 ( -0.143 0.000 1.369) 1.377 2.992 ( 7.065 0.000 10.258) 12.456 3.297 ( 0.399 0.000 2.922) 2.949 3.333 ( -1.024 0.000 3.738) 3.876 3.405 ( -10.395 0.000 8.676) 13.540 3.782 ( 6.623 0.000 -2.157) 6.965 3.895 ( 8.457 0.000 -6.019) 10.381 4.021 ( -4.361 0.000 -9.855) 10.777 4.157 ( -3.616 0.000 -5.564) 6.636 6.498 ( 1.093 0.000 -0.110) 1.098 6.581 ( -2.474 0.000 -1.540) 2.915 6.670 ( 1.535 0.000 8.179) 8.321 6.755 ( -2.064 0.000 5.492) 5.868 6.932 ( 1.398 0.000 -0.779) 1.600 7.008 ( -1.464 0.000 -2.961) 3.303 7.043 ( 1.412 0.000 -1.629) 2.156 7.096 ( -0.839 0.000 -5.218) 5.285 7.280 ( 0.337 0.000 -3.645) 3.661 7.299 ( -0.406 0.000 -4.390) 4.408 7.327 ( 1.590 0.000 1.484) 2.175 7.384 ( 2.064 0.000 -0.303) 2.086 7.604 ( -2.996 0.000 1.659) 3.425 7.624 ( -1.832 0.000 0.401) 1.876 8.011 ( 0.059 0.000 1.774) 1.775 8.014 ( -0.036 0.000 1.746) 1.747 8.148 ( 5.842 0.000 4.016) 7.089 8.353 ( -3.244 0.000 -6.504) 7.268 9.574 ( 1.042 0.000 -1.924) 2.188 9.611 ( -0.519 0.000 -3.103) 3.146 10.386 ( 0.425 0.000 2.330) 2.369 10.441 ( -1.707 0.000 0.396) 1.752 10.509 ( 3.055 0.000 -3.483) 4.633 10.632 ( -2.214 0.000 -8.036) 8.335 ======================= Grid point 197 (66/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -3.720 0.000 6.417) 7.417 1.129 ( 3.720 0.000 6.417) 7.417 1.424 ( -5.610 0.000 15.310) 16.305 1.424 ( 5.610 0.000 15.310) 16.305 1.748 ( -4.771 0.000 -6.562) 8.113 1.748 ( 4.771 0.000 -6.562) 8.113 1.999 ( -0.961 0.000 -0.751) 1.220 1.999 ( 0.961 0.000 -0.751) 1.220 2.330 ( -0.052 0.000 -2.820) 2.821 2.330 ( 0.052 0.000 -2.820) 2.821 2.457 ( -8.331 0.000 -9.309) 12.492 2.457 ( 8.331 0.000 -9.309) 12.492 2.770 ( -2.540 0.000 9.726) 10.052 2.770 ( 2.540 0.000 9.726) 10.052 2.978 ( -0.191 0.000 1.521) 1.533 2.978 ( 0.191 0.000 1.521) 1.533 3.168 ( -10.579 0.000 12.574) 16.432 3.168 ( 10.579 0.000 12.574) 16.432 3.328 ( -1.107 0.000 3.300) 3.481 3.328 ( 1.107 0.000 3.300) 3.481 3.911 ( -6.660 0.000 -7.559) 10.074 3.911 ( 6.660 0.000 -7.559) 10.074 4.053 ( -7.155 0.000 -5.533) 9.045 4.053 ( 7.155 0.000 -5.533) 9.045 6.531 ( -2.341 0.000 -0.614) 2.420 6.531 ( 2.341 0.000 -0.614) 2.420 6.709 ( -2.440 0.000 7.037) 7.448 6.709 ( 2.440 0.000 7.037) 7.448 6.969 ( -2.281 0.000 -2.391) 3.305 6.969 ( 2.281 0.000 -2.391) 3.305 7.073 ( -1.503 0.000 -3.591) 3.893 7.073 ( 1.503 0.000 -3.591) 3.893 7.289 ( -0.539 0.000 -4.054) 4.089 7.289 ( 0.539 0.000 -4.054) 4.089 7.377 ( -2.653 0.000 2.408) 3.582 7.377 ( 2.653 0.000 2.408) 3.582 7.587 ( -1.407 0.000 0.320) 1.443 7.587 ( 1.407 0.000 0.320) 1.443 8.013 ( -0.069 0.000 1.764) 1.765 8.013 ( 0.069 0.000 1.764) 1.765 8.265 ( -5.739 0.000 -1.868) 6.035 8.265 ( 5.739 0.000 -1.868) 6.035 9.596 ( -1.072 0.000 -2.415) 2.642 9.596 ( 1.072 0.000 -2.415) 2.642 10.406 ( -1.624 0.000 1.408) 2.149 10.406 ( 1.624 0.000 1.408) 2.149 10.575 ( -3.530 0.000 -6.136) 7.079 10.575 ( 3.530 0.000 -6.136) 7.079 ======================= Grid point 200 (67/105) ======================= q-point: ( 0.00 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 18.222 9.970) 20.771 1.371 ( 0.000 7.084 2.413) 7.484 1.406 ( 0.000 10.075 6.960) 12.245 1.540 ( 0.000 8.690 6.584) 10.902 1.797 ( 0.000 -0.374 -0.936) 1.008 1.968 ( 0.000 0.144 -1.305) 1.313 2.006 ( 0.000 2.046 1.273) 2.410 2.172 ( 0.000 12.481 0.491) 12.491 2.200 ( 0.000 0.769 -5.129) 5.186 2.334 ( 0.000 3.020 -1.072) 3.205 2.355 ( 0.000 2.083 -2.865) 3.542 2.568 ( 0.000 0.942 -3.990) 4.099 2.742 ( 0.000 2.062 13.513) 13.669 2.829 ( 0.000 0.587 1.895) 1.983 2.939 ( 0.000 2.344 5.477) 5.958 2.988 ( 0.000 1.228 1.924) 2.282 3.029 ( 0.000 4.019 2.087) 4.528 3.285 ( 0.000 -0.226 3.513) 3.520 3.351 ( 0.000 1.378 0.748) 1.568 3.597 ( 0.000 0.591 4.881) 4.917 3.654 ( 0.000 0.457 6.002) 6.019 3.783 ( 0.000 -1.285 -6.960) 7.078 4.035 ( 0.000 -2.796 -10.779) 11.136 4.163 ( 0.000 -2.788 -5.440) 6.113 6.480 ( 0.000 0.251 1.650) 1.669 6.601 ( 0.000 -0.394 -1.502) 1.553 6.788 ( 0.000 9.304 5.024) 10.573 6.862 ( 0.000 -3.279 -1.892) 3.786 6.934 ( 0.000 -2.146 -1.592) 2.672 6.939 ( 0.000 14.714 2.923) 15.001 7.159 ( 0.000 5.371 1.958) 5.717 7.261 ( 0.000 6.075 -1.063) 6.168 7.271 ( 0.000 3.151 -4.897) 5.823 7.315 ( 0.000 1.727 -2.964) 3.431 7.381 ( 0.000 6.239 -1.736) 6.476 7.419 ( 0.000 8.753 -2.894) 9.219 7.655 ( 0.000 2.141 1.530) 2.631 7.710 ( 0.000 7.208 -1.285) 7.321 7.978 ( 0.000 -1.957 3.015) 3.594 8.023 ( 0.000 0.939 0.464) 1.048 8.172 ( 0.000 7.695 5.702) 9.577 8.420 ( 0.000 3.842 -7.482) 8.411 9.533 ( 0.000 -2.807 -1.977) 3.434 9.579 ( 0.000 -3.558 -3.439) 4.949 10.351 ( 0.000 -3.165 2.556) 4.068 10.423 ( 0.000 -3.450 1.998) 3.987 10.449 ( 0.000 -2.472 -3.158) 4.010 10.614 ( 0.000 -3.861 -7.797) 8.701 ======================= Grid point 201 (68/105) ======================= q-point: ( 0.25 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 2.157 16.077 9.717) 18.909 1.349 ( -0.626 9.854 5.079) 11.103 1.438 ( 1.422 9.737 6.382) 11.729 1.513 ( -2.737 7.446 10.918) 13.496 1.746 ( -2.910 0.819 -4.347) 5.295 1.868 ( -6.440 0.876 -4.078) 7.673 2.068 ( 2.764 5.487 1.484) 6.320 2.142 ( -1.760 9.955 0.196) 10.111 2.265 ( 4.649 -0.104 -3.540) 5.844 2.342 ( -0.144 2.040 -2.244) 3.036 2.372 ( 2.651 2.911 -4.169) 5.734 2.552 ( -2.699 -1.174 -8.837) 9.314 2.754 ( 1.501 3.019 13.847) 14.251 2.814 ( -1.157 1.153 2.874) 3.306 2.981 ( 2.630 1.184 4.470) 5.320 2.992 ( 0.428 1.499 2.278) 2.761 3.048 ( 3.477 4.214 6.618) 8.582 3.295 ( 0.686 -0.049 3.009) 3.087 3.346 ( -0.616 1.349 1.865) 2.383 3.411 ( -10.657 0.917 9.507) 14.311 3.788 ( 5.849 0.678 -1.382) 6.048 3.869 ( 8.297 -2.552 -4.550) 9.800 3.997 ( -3.771 -2.202 -10.563) 11.430 4.129 ( -3.592 -2.754 -5.518) 7.137 6.492 ( 1.223 0.238 1.259) 1.771 6.575 ( -2.357 -0.179 -0.859) 2.515 6.800 ( 1.283 8.508 4.819) 9.862 6.868 ( -0.360 -0.943 -0.869) 1.332 6.908 ( -0.340 6.654 1.424) 6.813 6.952 ( -0.082 4.585 -0.889) 4.671 7.153 ( -0.022 3.792 -0.084) 3.793 7.219 ( -3.035 5.758 -3.398) 7.342 7.295 ( 2.161 1.660 -1.882) 3.312 7.340 ( 0.525 5.139 -3.536) 6.260 7.395 ( 2.374 8.541 -0.253) 8.869 7.457 ( 3.009 7.845 -1.473) 8.531 7.629 ( -3.057 2.513 1.330) 4.175 7.646 ( -4.453 4.200 0.532) 6.144 8.002 ( 1.493 -0.651 1.201) 2.024 8.023 ( -0.042 0.902 0.525) 1.045 8.218 ( 4.394 6.785 3.409) 8.773 8.391 ( -2.893 4.162 -5.826) 7.722 9.543 ( 0.892 -2.963 -2.120) 3.750 9.575 ( -0.436 -3.479 -3.124) 4.696 10.354 ( 0.485 -3.046 2.402) 3.909 10.404 ( -1.564 -3.375 1.077) 3.873 10.481 ( 2.801 -2.697 -3.263) 5.076 10.594 ( -2.016 -3.673 -7.249) 8.373 ======================= Grid point 202 (69/105) ======================= q-point: (-0.50 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -1.304 13.086 7.321) 15.051 1.341 ( 1.304 13.086 7.321) 15.051 1.456 ( -1.865 7.890 11.608) 14.159 1.456 ( 1.865 7.890 11.608) 14.159 1.758 ( -4.104 1.931 -6.829) 8.198 1.758 ( 4.104 1.931 -6.829) 8.198 2.109 ( -1.797 8.590 0.831) 8.815 2.109 ( 1.797 8.590 0.831) 8.815 2.327 ( -1.619 0.302 -2.363) 2.880 2.327 ( 1.619 0.302 -2.363) 2.880 2.461 ( -5.897 0.268 -8.310) 10.193 2.461 ( 5.897 0.268 -8.310) 10.193 2.788 ( -1.637 1.955 7.682) 8.094 2.788 ( 1.637 1.955 7.682) 8.094 2.997 ( -0.233 1.725 1.496) 2.295 2.997 ( 0.233 1.725 1.496) 2.295 3.190 ( -9.769 2.277 11.857) 15.531 3.190 ( 9.769 2.277 11.857) 15.531 3.332 ( -0.991 0.594 3.323) 3.519 3.332 ( 0.991 0.594 3.323) 3.519 3.900 ( -5.759 -1.102 -6.340) 8.636 3.900 ( 5.759 -1.102 -6.340) 8.636 4.026 ( -6.996 -2.511 -5.880) 9.478 4.026 ( 6.996 -2.511 -5.880) 9.478 6.527 ( -2.349 0.120 0.292) 2.370 6.527 ( 2.349 0.120 0.292) 2.370 6.835 ( -2.174 6.436 3.605) 7.690 6.835 ( 2.174 6.436 3.605) 7.690 6.932 ( -1.759 2.979 -1.380) 3.725 6.932 ( 1.759 2.979 -1.380) 3.725 7.171 ( -1.833 3.977 -2.183) 4.893 7.171 ( 1.833 3.977 -2.183) 4.893 7.329 ( -1.279 4.225 -3.166) 5.433 7.329 ( 1.279 4.225 -3.166) 5.433 7.466 ( -3.465 10.896 1.570) 11.540 7.466 ( 3.465 10.896 1.570) 11.540 7.588 ( -1.626 0.346 0.202) 1.675 7.588 ( 1.626 0.346 0.202) 1.675 8.020 ( -0.433 0.551 0.636) 0.947 8.020 ( 0.433 0.551 0.636) 0.947 8.314 ( -4.949 5.165 -1.631) 7.337 8.314 ( 4.949 5.165 -1.631) 7.337 9.562 ( -0.921 -3.258 -2.532) 4.228 9.562 ( 0.921 -3.258 -2.532) 4.228 10.373 ( -1.479 -3.110 1.689) 3.835 10.373 ( 1.479 -3.110 1.689) 3.835 10.541 ( -3.230 -3.207 -5.520) 7.154 10.541 ( 3.230 -3.207 -5.520) 7.154 ======================= Grid point 205 (70/105) ======================= q-point: ( 0.00 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 0.000 2.955 11.384) 11.762 1.494 ( 0.000 8.961 2.998) 9.450 1.672 ( 0.000 14.703 7.691) 16.593 1.750 ( 0.000 3.045 -3.248) 4.452 1.905 ( 0.000 10.583 2.722) 10.927 1.961 ( 0.000 -1.625 -0.254) 1.645 2.130 ( 0.000 12.705 -2.057) 12.870 2.229 ( 0.000 4.312 -5.723) 7.166 2.389 ( 0.000 0.828 -2.619) 2.747 2.431 ( 0.000 11.722 0.404) 11.729 2.431 ( 0.000 4.623 -1.545) 4.874 2.540 ( 0.000 -2.932 -3.606) 4.648 2.835 ( 0.000 6.048 8.388) 10.341 2.861 ( 0.000 2.973 1.889) 3.522 3.011 ( 0.000 0.755 2.292) 2.413 3.016 ( 0.000 5.223 5.902) 7.881 3.122 ( 0.000 5.082 3.782) 6.335 3.290 ( 0.000 1.132 3.330) 3.517 3.396 ( 0.000 2.940 -2.054) 3.586 3.632 ( 0.000 -3.410 2.640) 4.313 3.637 ( 0.000 4.260 5.676) 7.097 3.795 ( 0.000 3.507 -0.816) 3.601 3.963 ( 0.000 -4.010 -11.107) 11.809 4.084 ( 0.000 -4.914 -5.118) 7.095 6.504 ( 0.000 1.956 1.749) 2.624 6.602 ( 0.000 0.551 -0.737) 0.920 6.804 ( 0.000 -2.643 -2.733) 3.802 6.837 ( 0.000 -1.914 -1.838) 2.653 6.988 ( 0.000 3.440 4.824) 5.925 7.225 ( 0.000 3.794 -4.935) 6.225 7.230 ( 0.000 2.078 2.245) 3.059 7.277 ( 0.000 6.668 1.289) 6.792 7.391 ( 0.000 7.799 -2.005) 8.053 7.395 ( 0.000 6.360 -1.522) 6.540 7.554 ( 0.000 5.938 0.609) 5.969 7.596 ( 0.000 8.180 -1.007) 8.241 7.807 ( 0.000 12.902 3.592) 13.393 7.963 ( 0.000 2.244 1.754) 2.848 7.995 ( 0.000 19.947 -4.285) 20.403 8.031 ( 0.000 -0.239 -2.994) 3.003 8.384 ( 0.000 13.555 3.795) 14.076 8.552 ( 0.000 9.423 -5.386) 10.853 9.461 ( 0.000 -4.104 -2.442) 4.775 9.487 ( 0.000 -5.184 -3.263) 6.125 10.273 ( 0.000 -4.154 2.795) 5.006 10.337 ( 0.000 -4.908 3.149) 5.832 10.381 ( 0.000 -4.079 -3.164) 5.162 10.513 ( 0.000 -5.820 -5.995) 8.355 ======================= Grid point 206 (71/105) ======================= q-point: ( 0.25 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -1.005 5.527 9.928) 11.407 1.520 ( -1.369 5.501 7.638) 9.512 1.678 ( 1.752 10.934 4.316) 11.884 1.744 ( -0.164 7.151 -2.342) 7.527 1.875 ( -1.316 9.357 -0.644) 9.471 1.947 ( -3.317 7.729 1.556) 8.553 2.158 ( 3.960 5.370 -1.839) 6.921 2.259 ( 1.625 5.564 -4.872) 7.573 2.376 ( -1.084 0.124 -2.828) 3.031 2.397 ( -2.083 8.788 -0.740) 9.061 2.456 ( 1.369 5.426 -1.090) 5.701 2.522 ( -1.691 -1.048 -3.335) 3.883 2.840 ( 0.474 5.141 6.599) 8.379 2.858 ( -0.308 3.396 2.358) 4.146 3.022 ( 0.923 1.475 0.980) 1.997 3.035 ( 1.190 3.515 4.539) 5.863 3.145 ( 3.144 5.384 7.268) 9.576 3.305 ( 1.036 1.375 2.871) 3.348 3.379 ( -1.821 1.990 0.444) 2.734 3.465 ( -7.672 4.717 6.762) 11.261 3.802 ( 7.800 -2.993 1.899) 8.568 3.818 ( 2.253 1.917 -2.161) 3.664 3.945 ( -1.530 -2.468 -11.231) 11.600 4.054 ( -3.151 -4.457 -5.176) 7.523 6.514 ( 0.998 1.794 1.482) 2.532 6.581 ( -1.879 0.837 -0.220) 2.068 6.811 ( 0.648 -2.505 -2.339) 3.488 6.834 ( -0.294 -2.110 -2.003) 2.924 7.015 ( 2.670 3.518 4.086) 6.017 7.161 ( -4.146 1.271 1.351) 4.541 7.247 ( 0.955 10.595 -3.285) 11.133 7.307 ( -0.416 2.864 -2.351) 3.728 7.350 ( 0.914 6.599 0.883) 6.720 7.430 ( -0.051 4.527 -1.409) 4.741 7.570 ( 2.244 5.052 0.653) 5.566 7.615 ( 1.254 6.758 -1.032) 6.950 7.798 ( -0.570 15.303 3.495) 15.707 7.888 ( -4.960 15.502 1.314) 16.329 8.027 ( 1.174 6.475 -2.138) 6.919 8.035 ( 0.305 0.869 -3.216) 3.345 8.415 ( 2.914 12.814 1.865) 13.273 8.532 ( -2.043 9.873 -4.346) 10.979 9.467 ( 0.524 -4.331 -2.485) 5.020 9.485 ( -0.230 -5.078 -3.067) 5.937 10.278 ( 0.550 -4.131 2.704) 4.968 10.321 ( -1.286 -4.634 2.319) 5.339 10.407 ( 2.301 -4.419 -3.081) 5.858 10.498 ( -1.566 -5.585 -5.616) 8.074 ======================= Grid point 207 (72/105) ======================= q-point: (-0.50 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -3.020 5.109 10.361) 11.941 1.460 ( 3.020 5.109 10.361) 11.941 1.730 ( -2.138 8.918 -1.430) 9.281 1.730 ( 2.138 8.918 -1.430) 9.281 1.879 ( -2.224 10.937 1.030) 11.208 1.879 ( 2.224 10.937 1.030) 11.208 2.244 ( -3.607 4.119 -2.579) 6.052 2.244 ( 3.607 4.119 -2.579) 6.052 2.367 ( -0.691 3.550 -2.547) 4.424 2.367 ( 0.691 3.550 -2.547) 4.424 2.486 ( -1.830 2.896 -2.116) 4.027 2.486 ( 1.830 2.896 -2.116) 4.027 2.850 ( -0.506 4.076 4.106) 5.808 2.850 ( 0.506 4.076 4.106) 5.808 3.039 ( -0.648 2.161 1.097) 2.508 3.039 ( 0.648 2.161 1.097) 2.508 3.248 ( -6.565 2.963 8.566) 11.192 3.248 ( 6.565 2.963 8.566) 11.192 3.376 ( -2.331 4.597 3.265) 6.101 3.376 ( 2.331 4.597 3.265) 6.101 3.866 ( -1.941 -2.274 -2.462) 3.873 3.866 ( 1.941 -2.274 -2.462) 3.873 3.970 ( -5.002 -2.370 -6.867) 8.820 3.970 ( 5.002 -2.370 -6.867) 8.820 6.542 ( -1.916 1.370 0.743) 2.470 6.542 ( 1.916 1.370 0.743) 2.470 6.825 ( -0.688 -2.317 -2.067) 3.180 6.825 ( 0.688 -2.317 -2.067) 3.180 7.081 ( -3.989 3.050 2.744) 5.722 7.081 ( 3.989 3.050 2.744) 5.722 7.273 ( -1.806 8.572 -3.449) 9.414 7.273 ( 1.806 8.572 -3.449) 9.414 7.399 ( -2.659 2.777 0.237) 3.852 7.399 ( 2.659 2.777 0.237) 3.852 7.617 ( -1.554 3.552 -0.429) 3.901 7.617 ( 1.554 3.552 -0.429) 3.901 7.810 ( -2.488 19.478 2.904) 19.849 7.810 ( 2.488 19.478 2.904) 19.849 8.038 ( -0.122 2.361 -2.490) 3.433 8.038 ( 0.122 2.361 -2.490) 3.433 8.479 ( -3.330 11.172 -1.613) 11.769 8.479 ( 3.330 11.172 -1.613) 11.769 9.478 ( -0.544 -4.765 -2.699) 5.503 9.478 ( 0.544 -4.765 -2.699) 5.503 10.295 ( -1.222 -4.273 2.378) 5.041 10.295 ( 1.222 -4.273 2.378) 5.041 10.457 ( -2.577 -5.016 -4.442) 7.179 10.457 ( 2.577 -5.016 -4.442) 7.179 ======================= Grid point 210 (73/105) ======================= q-point: ( 0.00 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.000 5.508 7.208) 9.071 1.683 ( 0.000 9.454 0.165) 9.455 1.804 ( 0.000 3.461 1.396) 3.732 1.855 ( 0.000 2.391 12.993) 13.211 1.956 ( 0.000 4.562 -4.863) 6.668 2.053 ( 0.000 5.786 -1.394) 5.952 2.323 ( 0.000 2.922 -9.629) 10.063 2.370 ( 0.000 -0.357 -7.436) 7.444 2.434 ( 0.000 11.586 1.586) 11.694 2.449 ( 0.000 -2.413 3.454) 4.213 2.528 ( 0.000 2.041 -0.647) 2.141 2.596 ( 0.000 4.864 -1.741) 5.166 2.932 ( 0.000 3.350 2.837) 4.390 2.942 ( 0.000 3.917 1.917) 4.361 3.006 ( 0.000 -1.090 3.054) 3.243 3.107 ( 0.000 2.738 1.213) 2.995 3.223 ( 0.000 3.401 4.342) 5.516 3.342 ( 0.000 3.700 1.026) 3.839 3.493 ( 0.000 8.814 1.438) 8.930 3.545 ( 0.000 -4.052 3.476) 5.339 3.764 ( 0.000 5.750 0.822) 5.808 3.851 ( 0.000 -1.598 -5.214) 5.453 3.961 ( 0.000 7.854 -2.598) 8.273 3.995 ( 0.000 -1.677 -2.014) 2.621 6.551 ( 0.000 2.495 1.320) 2.823 6.624 ( 0.000 1.647 -0.724) 1.799 6.754 ( 0.000 -2.366 -2.491) 3.436 6.799 ( 0.000 -1.569 -2.792) 3.203 7.011 ( 0.000 -0.076 4.963) 4.963 7.217 ( 0.000 -1.153 -3.486) 3.672 7.250 ( 0.000 0.162 1.531) 1.539 7.349 ( 0.000 0.897 -4.033) 4.132 7.515 ( 0.000 4.824 0.117) 4.826 7.523 ( 0.000 2.447 1.233) 2.740 7.743 ( 0.000 13.263 0.616) 13.277 7.778 ( 0.000 9.879 0.092) 9.880 7.901 ( 0.000 0.091 0.784) 0.789 8.008 ( 0.000 -1.589 -4.573) 4.841 8.210 ( 0.000 16.402 5.324) 17.244 8.403 ( 0.000 18.466 -4.247) 18.948 8.691 ( 0.000 16.000 1.157) 16.042 8.772 ( 0.000 11.601 -3.489) 12.114 9.384 ( 0.000 -3.268 -2.537) 4.137 9.391 ( 0.000 -4.000 -2.799) 4.882 10.194 ( 0.000 -3.898 2.912) 4.865 10.241 ( 0.000 -4.214 3.217) 5.302 10.294 ( 0.000 -4.571 -2.600) 5.258 10.395 ( 0.000 -5.762 -4.384) 7.240 ======================= Grid point 211 (74/105) ======================= q-point: ( 0.25 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.078 6.548 7.327) 9.827 1.654 ( -3.737 6.884 3.346) 8.518 1.790 ( 2.167 5.237 1.179) 5.789 1.921 ( -1.629 7.783 -2.574) 8.358 1.946 ( 4.460 0.710 6.279) 7.734 2.070 ( 0.773 4.995 0.768) 5.113 2.285 ( -2.671 3.702 -6.873) 8.251 2.328 ( -3.286 -2.428 -5.313) 6.702 2.438 ( 1.311 6.452 -3.945) 7.676 2.494 ( 1.111 1.911 1.825) 2.867 2.515 ( 0.220 3.940 -0.206) 3.951 2.587 ( -1.056 4.459 -0.061) 4.583 2.931 ( 0.068 3.548 2.683) 4.449 2.941 ( -0.165 4.055 2.164) 4.599 3.031 ( 2.088 -0.525 2.095) 3.004 3.098 ( -0.989 2.020 0.921) 2.430 3.242 ( 2.083 3.036 4.673) 5.949 3.354 ( -0.319 3.460 1.834) 3.929 3.440 ( -1.150 2.490 2.417) 3.656 3.564 ( -1.613 5.316 -0.388) 5.569 3.763 ( 2.047 -1.137 1.788) 2.946 3.885 ( 0.845 5.443 -1.109) 5.619 3.940 ( -0.732 0.954 -4.365) 4.527 3.993 ( -0.598 2.216 -3.148) 3.896 6.557 ( 0.717 2.410 1.206) 2.789 6.608 ( -1.445 1.821 -0.146) 2.329 6.763 ( 0.871 -2.225 -2.437) 3.413 6.795 ( -0.450 -1.659 -2.711) 3.210 7.034 ( 2.177 -0.337 3.450) 4.093 7.154 ( -3.753 -0.775 -1.095) 3.986 7.313 ( 3.824 -0.438 -0.246) 3.857 7.367 ( 1.556 1.582 -3.389) 4.051 7.487 ( -2.222 3.858 0.953) 4.553 7.506 ( -1.891 3.634 0.564) 4.135 7.735 ( -0.093 10.464 -0.328) 10.470 7.771 ( -1.036 8.886 -0.870) 8.989 7.935 ( 3.168 1.714 1.206) 3.798 8.017 ( 0.272 -0.000 -2.767) 2.780 8.223 ( 1.637 17.079 3.990) 17.615 8.364 ( -3.715 18.439 -2.554) 18.982 8.704 ( 1.243 14.952 -0.194) 15.005 8.761 ( -1.098 12.081 -3.211) 12.549 9.385 ( 0.110 -3.493 -2.510) 4.303 9.390 ( -0.088 -4.029 -2.700) 4.851 10.199 ( 0.539 -3.819 2.950) 4.856 10.232 ( -0.811 -3.938 3.015) 5.025 10.313 ( 1.791 -4.837 -2.834) 5.886 10.383 ( -1.176 -5.611 -4.203) 7.108 ======================= Grid point 212 (75/105) ======================= q-point: (-0.50 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -2.763 6.820 6.450) 9.786 1.583 ( 2.763 6.820 6.450) 9.786 1.857 ( -3.947 5.680 -3.273) 7.652 1.857 ( 3.947 5.680 -3.273) 7.652 2.041 ( -3.975 4.615 6.174) 8.673 2.041 ( 3.975 4.615 6.174) 8.673 2.273 ( -1.780 -0.419 -6.674) 6.920 2.273 ( 1.780 -0.419 -6.674) 6.920 2.469 ( -1.780 4.725 -3.507) 6.147 2.469 ( 1.780 4.725 -3.507) 6.147 2.555 ( -2.181 3.890 2.001) 4.888 2.555 ( 2.181 3.890 2.001) 4.888 2.936 ( -0.356 3.911 2.433) 4.620 2.936 ( 0.356 3.911 2.433) 4.620 3.070 ( -1.830 0.770 0.962) 2.207 3.070 ( 1.830 0.770 0.962) 2.207 3.300 ( -3.703 2.258 4.589) 6.314 3.300 ( 3.703 2.258 4.589) 6.314 3.491 ( -4.569 4.323 -0.566) 6.315 3.491 ( 4.569 4.323 -0.566) 6.315 3.835 ( -4.303 1.223 1.872) 4.850 3.835 ( 4.303 1.223 1.872) 4.850 3.967 ( -1.970 2.819 -4.840) 5.938 3.967 ( 1.970 2.819 -4.840) 5.938 6.578 ( -1.449 2.159 0.741) 2.704 6.578 ( 1.449 2.159 0.741) 2.704 6.782 ( -0.927 -1.920 -2.525) 3.304 6.782 ( 0.927 -1.920 -2.525) 3.304 7.087 ( -3.208 -0.717 0.787) 3.380 7.087 ( 3.208 -0.717 0.787) 3.380 7.374 ( -1.874 0.386 -1.255) 2.288 7.374 ( 1.874 0.386 -1.255) 2.288 7.467 ( -1.188 4.315 0.519) 4.505 7.467 ( 1.188 4.315 0.519) 4.505 7.747 ( -1.143 8.204 -1.231) 8.374 7.747 ( 1.143 8.204 -1.231) 8.374 7.996 ( -2.520 2.190 0.270) 3.349 7.996 ( 2.520 2.190 0.270) 3.349 8.281 ( -4.238 17.880 0.617) 18.386 8.281 ( 4.238 17.880 0.617) 18.386 8.733 ( -1.647 13.278 -2.155) 13.553 8.733 ( 1.647 13.278 -2.155) 13.553 9.388 ( -0.157 -3.887 -2.543) 4.648 9.388 ( 0.157 -3.887 -2.543) 4.648 10.214 ( -0.968 -3.740 2.965) 4.870 10.214 ( 0.968 -3.740 2.965) 4.870 10.352 ( -2.009 -5.243 -3.610) 6.675 10.352 ( 2.009 -5.243 -3.610) 6.675 ======================= Grid point 215 (76/105) ======================= q-point: ( 0.00 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 0.000 6.653 2.784) 7.212 1.813 ( 0.000 2.202 -1.000) 2.418 1.891 ( 0.000 4.978 3.053) 5.840 1.916 ( 0.000 7.337 7.524) 10.509 2.087 ( 0.000 6.208 -3.981) 7.374 2.154 ( 0.000 4.093 -2.454) 4.773 2.305 ( 0.000 -3.377 -4.999) 6.032 2.329 ( 0.000 -2.357 -3.077) 3.876 2.443 ( 0.000 1.465 2.965) 3.307 2.553 ( 0.000 0.292 1.312) 1.344 2.607 ( 0.000 5.073 -2.392) 5.608 2.648 ( 0.000 0.767 -2.770) 2.874 2.932 ( 0.000 -3.317 2.560) 4.190 2.975 ( 0.000 1.083 1.763) 2.069 3.022 ( 0.000 1.497 1.874) 2.399 3.125 ( 0.000 -0.553 -1.546) 1.642 3.228 ( 0.000 -1.560 1.324) 2.046 3.361 ( 0.000 -2.414 -3.012) 3.860 3.511 ( 0.000 -0.789 3.643) 3.727 3.725 ( 0.000 -7.067 -4.734) 8.506 3.747 ( 0.000 14.566 3.976) 15.099 3.863 ( 0.000 5.186 -2.894) 5.939 4.126 ( 0.000 11.505 2.267) 11.726 4.172 ( 0.000 11.486 0.599) 11.501 6.597 ( 0.000 1.968 0.893) 2.161 6.662 ( 0.000 1.896 -1.730) 2.566 6.713 ( 0.000 -1.450 -1.201) 1.883 6.777 ( 0.000 -0.730 -3.187) 3.269 7.012 ( 0.000 0.538 3.779) 3.817 7.193 ( 0.000 -1.139 -3.439) 3.623 7.243 ( 0.000 -0.706 1.068) 1.280 7.337 ( 0.000 -2.007 -4.156) 4.615 7.565 ( 0.000 2.523 2.120) 3.295 7.596 ( 0.000 3.648 -0.253) 3.657 7.891 ( 0.000 -0.666 -1.773) 1.895 7.920 ( 0.000 0.544 -0.799) 0.966 7.999 ( 0.000 11.690 -0.008) 11.690 8.026 ( 0.000 7.079 -3.226) 7.780 8.480 ( 0.000 9.821 5.996) 11.507 8.674 ( 0.000 8.016 -2.957) 8.544 8.969 ( 0.000 10.702 -0.533) 10.716 8.981 ( 0.000 8.834 -1.737) 9.004 9.343 ( 0.000 -0.532 -1.902) 1.974 9.346 ( 0.000 -0.126 -1.693) 1.697 10.114 ( 0.000 -3.791 2.455) 4.517 10.182 ( 0.000 -1.811 2.624) 3.188 10.200 ( 0.000 -4.724 -1.976) 5.120 10.293 ( 0.000 -4.251 -2.917) 5.155 ======================= Grid point 216 (77/105) ======================= q-point: ( 0.25 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 0.530 6.788 2.733) 7.336 1.767 ( -3.134 4.498 1.334) 5.642 1.917 ( 2.092 6.543 -0.295) 6.875 1.967 ( 3.569 3.222 5.930) 7.635 2.061 ( -1.415 5.283 -2.092) 5.855 2.162 ( -0.376 3.992 -0.395) 4.029 2.270 ( -2.140 -2.595 -2.442) 4.157 2.308 ( -2.130 -0.382 -5.011) 5.458 2.466 ( 2.038 0.397 1.606) 2.625 2.539 ( -1.279 0.442 0.752) 1.549 2.615 ( 0.685 4.086 -2.119) 4.654 2.643 ( -0.487 1.222 -2.426) 2.759 2.965 ( 2.465 -1.677 1.851) 3.510 2.979 ( 0.429 1.175 1.771) 2.168 3.027 ( 0.870 0.636 1.846) 2.138 3.111 ( -1.472 -0.477 -0.669) 1.686 3.251 ( 2.463 -1.278 1.133) 2.997 3.390 ( 3.023 -3.110 -3.377) 5.497 3.432 ( -6.063 0.197 2.739) 6.656 3.616 ( -7.750 -4.322 -4.358) 9.886 3.835 ( 7.033 11.312 3.897) 13.879 3.957 ( 5.762 4.938 -1.868) 7.815 4.091 ( -3.136 11.883 2.287) 12.501 4.153 ( -2.121 10.405 -0.085) 10.620 6.604 ( 0.733 2.097 0.841) 2.376 6.650 ( -1.193 2.186 -0.730) 2.595 6.724 ( 1.088 -1.557 -1.731) 2.570 6.770 ( -0.728 -0.908 -2.994) 3.212 7.030 ( 1.780 0.287 2.241) 2.876 7.141 ( -3.561 -0.448 -1.953) 4.086 7.290 ( 3.092 -1.792 0.145) 3.576 7.351 ( 0.865 -2.600 -2.672) 3.827 7.548 ( -1.005 3.441 1.166) 3.770 7.586 ( -1.265 3.894 -0.522) 4.128 7.865 ( -1.262 1.709 -1.759) 2.758 7.892 ( -2.480 0.918 -2.187) 3.432 8.031 ( 3.281 9.160 0.314) 9.735 8.071 ( 2.268 6.794 -1.919) 7.415 8.500 ( 2.203 9.828 5.069) 11.276 8.643 ( -3.209 8.595 -1.304) 9.266 8.965 ( -0.087 10.416 -1.192) 10.485 8.980 ( -0.296 9.253 -1.821) 9.435 9.335 ( -0.445 -1.269 -1.753) 2.210 9.343 ( -0.485 -0.542 -1.952) 2.083 10.124 ( 1.019 -3.417 2.572) 4.397 10.172 ( -0.933 -2.258 2.614) 3.578 10.220 ( 1.746 -4.288 -2.168) 5.112 10.284 ( -0.984 -4.203 -2.860) 5.178 ======================= Grid point 217 (78/105) ======================= q-point: (-0.50 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -1.932 6.333 2.310) 7.012 1.717 ( 1.932 6.333 2.310) 7.012 1.966 ( -2.645 5.188 -1.763) 6.085 1.966 ( 2.645 5.188 -1.763) 6.085 2.105 ( -4.723 2.253 4.887) 7.160 2.105 ( 4.723 2.253 4.887) 7.160 2.268 ( -1.616 0.354 -4.902) 5.174 2.268 ( 1.616 0.354 -4.902) 5.174 2.507 ( -2.014 0.212 0.592) 2.110 2.507 ( 2.014 0.212 0.592) 2.110 2.630 ( -0.816 2.509 -2.096) 3.370 2.630 ( 0.816 2.509 -2.096) 3.370 2.986 ( -0.088 1.110 1.681) 2.016 2.986 ( 0.088 1.110 1.681) 2.016 3.069 ( -2.823 -0.827 0.809) 3.051 3.069 ( 2.823 -0.827 0.809) 3.051 3.323 ( -4.906 -0.414 1.545) 5.161 3.323 ( 4.906 -0.414 1.545) 5.161 3.478 ( -6.180 -4.194 -4.005) 8.474 3.478 ( 6.180 -4.194 -4.005) 8.474 3.964 ( -5.576 10.159 3.434) 12.087 3.964 ( 5.576 10.159 3.434) 12.087 4.092 ( -3.783 9.016 -1.140) 9.843 4.092 ( 3.783 9.016 -1.140) 9.843 6.624 ( -1.324 2.283 0.431) 2.674 6.624 ( 1.324 2.283 0.431) 2.674 6.749 ( -1.321 -1.310 -2.467) 3.090 6.749 ( 1.321 -1.310 -2.467) 3.090 7.077 ( -2.981 -0.097 -0.308) 2.998 7.077 ( 2.981 -0.097 -0.308) 2.998 7.342 ( -1.975 -2.886 -0.247) 3.506 7.342 ( 1.975 -2.886 -0.247) 3.506 7.553 ( -1.562 4.337 -0.591) 4.647 7.553 ( 1.562 4.337 -0.591) 4.647 7.859 ( -0.739 1.878 -2.128) 2.932 7.859 ( 0.739 1.878 -2.128) 2.932 8.081 ( -1.328 7.395 -0.434) 7.526 8.081 ( 1.328 7.395 -0.434) 7.526 8.565 ( -4.291 9.496 2.186) 10.647 8.565 ( 4.291 9.496 2.186) 10.647 8.970 ( -0.588 9.890 -1.889) 10.086 8.970 ( 0.588 9.890 -1.889) 10.086 9.333 ( -0.278 -1.468 -1.899) 2.416 9.333 ( 0.278 -1.468 -1.899) 2.416 10.149 ( -1.372 -2.732 2.688) 4.071 10.149 ( 1.372 -2.732 2.688) 4.071 10.257 ( -1.804 -4.153 -2.624) 5.233 10.257 ( 1.804 -4.153 -2.624) 5.233 ======================= Grid point 220 (79/105) ======================= q-point: ( 0.00 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 0.000 6.289 -0.413) 6.303 1.860 ( 0.000 3.371 -0.836) 3.473 1.989 ( 0.000 4.379 2.571) 5.077 2.063 ( 0.000 4.841 2.615) 5.502 2.161 ( 0.000 1.646 -4.408) 4.705 2.201 ( 0.000 0.249 -2.057) 2.072 2.261 ( 0.000 -0.078 -0.202) 0.217 2.297 ( 0.000 -0.422 -0.999) 1.084 2.475 ( 0.000 1.402 3.216) 3.508 2.553 ( 0.000 0.326 0.708) 0.780 2.634 ( 0.000 -2.048 -1.993) 2.858 2.651 ( 0.000 -0.369 -1.954) 1.989 2.883 ( 0.000 -0.836 1.316) 1.559 2.975 ( 0.000 -1.083 0.259) 1.114 3.041 ( 0.000 0.715 1.237) 1.428 3.104 ( 0.000 -1.043 -1.760) 2.046 3.198 ( 0.000 -0.942 0.705) 1.176 3.301 ( 0.000 -2.979 -2.400) 3.825 3.457 ( 0.000 -3.708 -0.973) 3.833 3.571 ( 0.000 -7.535 -4.088) 8.572 4.014 ( 0.000 11.283 2.818) 11.630 4.030 ( 0.000 9.311 0.910) 9.355 4.347 ( 0.000 9.626 1.865) 9.805 4.381 ( 0.000 8.742 0.965) 8.796 6.627 ( 0.000 1.085 0.395) 1.155 6.671 ( 0.000 -0.836 -2.144) 2.301 6.720 ( 0.000 1.682 -0.693) 1.820 6.767 ( 0.000 -0.283 -3.049) 3.062 7.039 ( 0.000 2.178 2.006) 2.961 7.173 ( 0.000 -0.838 -2.964) 3.080 7.225 ( 0.000 -1.093 0.514) 1.208 7.278 ( 0.000 -3.588 -2.558) 4.407 7.626 ( 0.000 3.385 0.655) 3.448 7.665 ( 0.000 3.175 -1.031) 3.339 7.869 ( 0.000 -1.377 -3.175) 3.460 7.882 ( 0.000 -2.676 -3.570) 4.462 8.204 ( 0.000 8.922 -0.101) 8.923 8.215 ( 0.000 9.776 -0.309) 9.781 8.595 ( 0.000 1.958 4.266) 4.694 8.728 ( 0.000 -1.829 -1.793) 2.561 9.107 ( 0.000 3.836 -0.586) 3.880 9.114 ( 0.000 4.414 -0.730) 4.474 9.363 ( 0.000 2.011 -0.580) 2.093 9.378 ( 0.000 2.546 -0.605) 2.616 10.055 ( 0.000 -1.994 1.418) 2.446 10.112 ( 0.000 -3.872 -1.391) 4.115 10.159 ( 0.000 -0.609 1.743) 1.846 10.224 ( 0.000 -2.817 -1.521) 3.202 ======================= Grid point 221 (80/105) ======================= q-point: ( 0.25 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.335 6.246 -0.526) 6.277 1.851 ( -0.759 4.378 -0.811) 4.517 2.010 ( 2.011 3.562 1.071) 4.228 2.080 ( 1.893 4.238 3.647) 5.903 2.114 ( -3.128 1.775 -3.158) 4.787 2.216 ( -3.568 0.929 2.608) 4.516 2.242 ( 2.305 -0.106 -2.935) 3.734 2.301 ( -0.283 0.027 -2.830) 2.845 2.483 ( 1.008 1.274 2.608) 3.073 2.541 ( -1.188 0.363 0.917) 1.544 2.637 ( 0.308 -1.702 -2.200) 2.799 2.648 ( -0.206 -0.566 -2.162) 2.244 2.926 ( 3.866 -1.161 1.211) 4.215 2.989 ( 1.190 -0.399 0.653) 1.415 3.035 ( -0.522 0.227 1.225) 1.351 3.090 ( -1.595 -1.233 -0.929) 2.220 3.222 ( 2.509 -1.159 0.083) 2.765 3.315 ( 1.469 -3.391 -2.056) 4.229 3.402 ( -4.703 -2.813 -1.726) 5.745 3.497 ( -6.299 -6.274 -3.839) 9.684 4.073 ( 5.557 10.784 2.737) 12.437 4.108 ( 6.216 8.508 1.053) 10.589 4.313 ( -3.301 9.533 1.792) 10.247 4.349 ( -3.208 8.414 0.745) 9.036 6.638 ( 1.118 1.337 0.341) 1.776 6.681 ( 0.584 0.246 -2.149) 2.241 6.710 ( -0.465 0.699 -0.347) 0.909 6.757 ( -1.083 -0.450 -2.822) 3.056 7.051 ( 1.271 1.871 0.913) 2.440 7.139 ( -2.695 0.333 -2.188) 3.487 7.246 ( 1.551 -2.505 0.048) 2.947 7.281 ( 0.066 -4.074 -1.605) 4.379 7.625 ( 0.213 4.044 -0.254) 4.057 7.662 ( -0.556 3.691 -1.438) 4.000 7.859 ( -0.797 -1.408 -2.959) 3.372 7.866 ( -1.240 -2.415 -3.296) 4.270 8.225 ( 2.048 9.363 0.289) 9.588 8.243 ( 1.908 9.227 -0.542) 9.438 8.608 ( 1.468 1.251 3.619) 4.101 8.707 ( -2.142 -1.434 -0.867) 2.720 9.114 ( 0.701 4.496 -0.493) 4.577 9.122 ( 0.683 5.513 -0.800) 5.613 9.333 ( -2.108 0.654 -0.388) 2.241 9.357 ( -2.160 1.329 -1.206) 2.808 10.073 ( 1.688 -1.616 1.544) 2.801 10.127 ( 0.573 -2.569 -0.432) 2.668 10.157 ( 0.410 -1.640 0.705) 1.831 10.214 ( -0.994 -2.861 -1.505) 3.382 ======================= Grid point 222 (81/105) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -0.761 5.703 -0.731) 5.800 1.836 ( 0.761 5.703 -0.731) 5.800 2.057 ( -2.768 3.007 -1.620) 4.397 2.057 ( 2.768 3.007 -1.620) 4.397 2.138 ( -3.928 1.747 4.600) 6.296 2.138 ( 3.928 1.747 4.600) 6.296 2.282 ( -1.619 0.515 -3.320) 3.730 2.282 ( 1.619 0.515 -3.320) 3.730 2.511 ( -1.716 0.680 1.555) 2.413 2.511 ( 1.716 0.680 1.555) 2.413 2.643 ( -0.309 -1.077 -2.375) 2.626 2.643 ( 0.309 -1.077 -2.375) 2.626 2.992 ( -1.938 -0.068 1.235) 2.299 2.992 ( 1.938 -0.068 1.235) 2.299 3.045 ( -2.429 -1.286 0.366) 2.773 3.045 ( 2.429 -1.286 0.366) 2.773 3.293 ( -4.523 -1.884 -0.062) 4.900 3.293 ( 4.523 -1.884 -0.062) 4.900 3.384 ( -4.389 -4.588 -4.143) 7.582 3.384 ( 4.389 -4.588 -4.143) 7.582 4.177 ( -2.927 10.165 2.797) 10.941 4.177 ( 2.927 10.165 2.797) 10.941 4.274 ( -2.819 7.974 0.326) 8.464 4.274 ( 2.819 7.974 0.326) 8.464 6.666 ( -1.590 1.834 -0.144) 2.431 6.666 ( 1.590 1.834 -0.144) 2.431 6.728 ( -1.703 -0.833 -2.106) 2.834 6.728 ( 1.703 -0.833 -2.106) 2.834 7.088 ( -2.440 1.251 -0.938) 2.898 7.088 ( 2.440 1.251 -0.938) 2.898 7.272 ( -1.026 -3.928 -0.361) 4.076 7.272 ( 1.026 -3.928 -0.361) 4.076 7.641 ( -1.337 4.429 -1.541) 4.876 7.641 ( 1.337 4.429 -1.541) 4.876 7.851 ( -0.137 -1.861 -2.852) 3.408 7.851 ( 0.137 -1.861 -2.852) 3.408 8.257 ( -0.739 9.337 -0.006) 9.366 8.257 ( 0.739 9.337 -0.006) 9.366 8.653 ( -3.036 -0.254 1.479) 3.386 8.653 ( 3.036 -0.254 1.479) 3.386 9.127 ( -0.379 6.178 -0.561) 6.215 9.127 ( 0.379 6.178 -0.561) 6.215 9.318 ( -1.051 -0.578 -1.080) 1.614 9.318 ( 1.051 -0.578 -1.080) 1.614 10.109 ( -1.802 -1.111 1.495) 2.592 10.109 ( 1.802 -1.111 1.495) 2.592 10.186 ( -1.854 -2.960 -1.316) 3.732 10.186 ( 1.854 -2.960 -1.316) 3.732 ======================= Grid point 225 (82/105) ======================= q-point: ( 0.00 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 0.000 4.714 -2.013) 5.125 1.944 ( 0.000 4.289 -1.922) 4.700 2.040 ( 0.000 -0.183 0.389) 0.430 2.050 ( 0.000 -3.177 -0.861) 3.291 2.185 ( 0.000 -0.103 0.264) 0.284 2.206 ( 0.000 -0.123 0.123) 0.174 2.283 ( 0.000 2.320 -0.202) 2.329 2.305 ( 0.000 0.400 -0.379) 0.551 2.504 ( 0.000 2.118 3.639) 4.210 2.570 ( 0.000 -3.945 0.981) 4.065 2.579 ( 0.000 2.039 -0.902) 2.230 2.621 ( 0.000 -2.021 -1.438) 2.481 2.897 ( 0.000 1.773 -0.419) 1.822 2.939 ( 0.000 -2.199 -0.896) 2.374 3.059 ( 0.000 1.188 0.800) 1.433 3.084 ( 0.000 -1.165 0.028) 1.165 3.203 ( 0.000 1.495 -1.230) 1.936 3.247 ( 0.000 -2.515 -2.425) 3.493 3.405 ( 0.000 -0.688 -2.110) 2.220 3.446 ( 0.000 -4.593 -3.175) 5.584 4.173 ( 0.000 4.055 1.508) 4.326 4.173 ( 0.000 4.158 1.888) 4.567 4.487 ( 0.000 4.022 1.670) 4.355 4.499 ( 0.000 2.795 1.349) 3.103 6.643 ( 0.000 0.613 -0.205) 0.647 6.655 ( 0.000 -0.663 -0.947) 1.156 6.749 ( 0.000 1.053 -1.990) 2.251 6.762 ( 0.000 -0.354 -2.676) 2.699 7.096 ( 0.000 3.260 0.044) 3.260 7.153 ( 0.000 -1.789 -1.987) 2.673 7.205 ( 0.000 -0.701 -0.097) 0.707 7.213 ( 0.000 -2.136 -0.807) 2.283 7.690 ( 0.000 2.651 -0.575) 2.712 7.711 ( 0.000 0.947 -1.136) 1.479 7.837 ( 0.000 -1.321 -4.146) 4.352 7.840 ( 0.000 -1.295 -4.013) 4.216 8.357 ( 0.000 5.743 0.355) 5.754 8.374 ( 0.000 5.019 -0.320) 5.029 8.592 ( 0.000 -0.571 1.885) 1.970 8.646 ( 0.000 -5.134 -0.537) 5.162 9.155 ( 0.000 1.424 0.111) 1.429 9.163 ( 0.000 0.801 -0.127) 0.811 9.403 ( 0.000 1.533 0.068) 1.534 9.414 ( 0.000 0.628 -0.172) 0.652 10.035 ( 0.000 -0.042 0.440) 0.442 10.053 ( 0.000 -1.922 -0.472) 1.979 10.157 ( 0.000 0.457 0.604) 0.757 10.179 ( 0.000 -1.701 -0.472) 1.765 ======================= Grid point 226 (83/105) ======================= q-point: ( 0.25 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 0.594 5.019 -1.441) 5.255 1.947 ( 0.231 4.935 -1.522) 5.170 2.040 ( 0.096 -1.724 0.203) 1.739 2.050 ( -0.055 -3.078 -0.453) 3.111 2.184 ( 0.282 2.143 0.870) 2.330 2.229 ( 1.969 -1.668 -1.140) 2.821 2.252 ( -2.603 3.452 0.558) 4.360 2.299 ( -0.944 -0.814 -1.367) 1.850 2.516 ( 1.159 2.262 2.791) 3.775 2.564 ( -0.813 1.045 0.102) 1.328 2.583 ( 0.583 -2.553 0.079) 2.620 2.614 ( -0.676 -2.322 -1.207) 2.703 2.930 ( 3.154 1.309 -0.168) 3.419 2.964 ( 2.392 -1.789 -0.465) 3.023 3.046 ( -1.421 0.963 0.747) 1.872 3.068 ( -1.750 -1.101 0.116) 2.071 3.220 ( 1.784 1.101 -1.422) 2.533 3.258 ( 1.265 -2.431 -2.437) 3.668 3.358 ( -4.129 -0.683 -2.196) 4.727 3.391 ( -4.735 -3.832 -3.038) 6.807 4.230 ( 5.464 4.427 1.791) 7.257 4.238 ( 5.811 3.553 1.492) 6.973 4.451 ( -3.653 3.939 1.665) 5.624 4.464 ( -3.642 2.678 1.310) 4.706 6.658 ( 1.553 0.791 -0.332) 1.774 6.672 ( 1.692 -0.633 -1.149) 2.141 6.734 ( -1.476 1.062 -1.536) 2.380 6.749 ( -1.363 -0.469 -2.361) 2.767 7.103 ( 0.838 3.184 -0.276) 3.304 7.151 ( -0.511 0.131 -1.966) 2.035 7.193 ( -0.716 -2.396 -0.021) 2.501 7.207 ( -0.607 -2.691 -0.914) 2.906 7.701 ( 1.148 3.268 -1.228) 3.675 7.723 ( 0.934 1.762 -1.693) 2.616 7.816 ( -1.703 -1.813 -3.597) 4.373 7.824 ( -1.479 -1.865 -3.586) 4.304 8.389 ( 2.900 6.601 0.489) 7.227 8.408 ( 2.869 6.057 -0.349) 6.711 8.581 ( -0.846 -2.250 1.730) 2.962 8.626 ( -1.949 -5.445 -0.297) 5.791 9.177 ( 2.237 2.012 0.201) 3.015 9.189 ( 2.519 1.150 -0.267) 2.782 9.352 ( -4.413 1.174 0.244) 4.573 9.370 ( -4.151 -0.288 -0.437) 4.184 10.060 ( 2.321 0.312 0.514) 2.398 10.082 ( 2.450 -1.727 -0.512) 3.041 10.146 ( -1.152 0.328 0.602) 1.340 10.168 ( -1.152 -1.789 -0.480) 2.181 ======================= Grid point 227 (84/105) ======================= q-point: (-0.50 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -0.101 5.613 -0.995) 5.701 1.950 ( 0.101 5.613 -0.995) 5.701 2.046 ( -0.401 -3.471 -0.004) 3.495 2.046 ( 0.401 -3.471 -0.004) 3.495 2.204 ( -1.936 4.076 0.843) 4.591 2.204 ( 1.936 4.076 0.843) 4.591 2.269 ( -2.032 -2.036 -1.831) 3.410 2.269 ( 2.032 -2.036 -1.831) 3.410 2.542 ( -1.358 2.344 1.104) 2.926 2.542 ( 1.358 2.344 1.104) 2.926 2.598 ( -0.904 -2.992 -0.480) 3.162 2.598 ( 0.904 -2.992 -0.480) 3.162 2.999 ( -3.099 0.814 0.381) 3.226 2.999 ( 3.099 0.814 0.381) 3.226 3.020 ( -2.692 -1.223 0.122) 2.960 3.020 ( 2.692 -1.223 0.122) 2.960 3.273 ( -3.337 0.251 -1.535) 3.682 3.273 ( 3.337 0.251 -1.535) 3.682 3.306 ( -3.045 -3.015 -3.149) 5.317 3.306 ( 3.045 -3.015 -3.149) 5.317 4.339 ( -2.067 5.382 1.953) 6.087 4.339 ( 2.067 5.382 1.953) 6.087 4.376 ( -2.163 1.762 1.126) 3.008 4.376 ( 2.163 1.762 1.126) 3.008 6.695 ( -1.910 1.158 -0.888) 2.404 6.695 ( 1.910 1.158 -0.888) 2.404 6.714 ( -1.939 -0.736 -1.578) 2.606 6.714 ( 1.939 -0.736 -1.578) 2.606 7.127 ( -1.559 2.711 -1.029) 3.293 7.127 ( 1.559 2.711 -1.029) 3.293 7.193 ( -0.630 -3.789 -0.731) 3.910 7.193 ( 0.630 -3.789 -0.731) 3.910 7.727 ( -0.996 4.021 -2.345) 4.760 7.727 ( 0.996 4.021 -2.345) 4.760 7.799 ( -0.525 -3.177 -2.826) 4.284 7.799 ( 0.525 -3.177 -2.826) 4.284 8.437 ( -0.945 8.406 0.232) 8.462 8.437 ( 0.945 8.406 0.232) 8.462 8.584 ( -1.700 -5.964 0.659) 6.237 8.584 ( 1.700 -5.964 0.659) 6.237 9.229 ( -1.359 4.116 0.098) 4.335 9.229 ( 1.359 4.116 0.098) 4.335 9.292 ( -1.602 -2.231 -0.296) 2.762 9.292 ( 1.602 -2.231 -0.296) 2.762 10.106 ( -1.847 0.776 0.424) 2.048 10.106 ( 1.847 0.776 0.424) 2.048 10.136 ( -1.841 -2.078 -0.356) 2.799 10.136 ( 1.841 -2.078 -0.356) 2.799 ======================= Grid point 260 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 0.000 -4.428) 4.428 1.197 ( 0.000 0.000 4.428) 4.428 1.472 ( 0.000 0.000 -10.285) 10.285 1.472 ( 0.000 0.000 10.285) 10.285 1.958 ( 0.000 0.000 -11.308) 11.308 1.958 ( 0.000 0.000 11.308) 11.308 1.990 ( 0.000 0.000 -1.132) 1.132 1.990 ( 0.000 0.000 1.132) 1.132 2.241 ( 0.000 0.000 -17.798) 17.798 2.241 ( 0.000 0.000 17.798) 17.798 2.300 ( 0.000 0.000 -0.074) 0.074 2.300 ( 0.000 0.000 0.074) 0.074 2.838 ( 0.000 0.000 -0.820) 0.820 2.838 ( 0.000 0.000 0.820) 0.820 2.994 ( 0.000 0.000 -0.235) 0.235 2.994 ( 0.000 0.000 0.235) 0.235 3.325 ( 0.000 0.000 -3.265) 3.265 3.325 ( 0.000 0.000 3.265) 3.265 3.416 ( 0.000 0.000 -21.476) 21.476 3.416 ( 0.000 0.000 21.476) 21.476 3.687 ( 0.000 0.000 -3.787) 3.787 3.687 ( 0.000 0.000 3.787) 3.787 4.056 ( 0.000 0.000 -6.502) 6.502 4.056 ( 0.000 0.000 6.502) 6.502 6.533 ( 0.000 0.000 -3.845) 3.845 6.533 ( 0.000 0.000 3.845) 3.845 6.802 ( 0.000 0.000 -4.036) 4.036 6.802 ( 0.000 0.000 4.036) 4.036 6.963 ( 0.000 0.000 -3.037) 3.037 6.963 ( 0.000 0.000 3.037) 3.037 7.015 ( 0.000 0.000 -0.874) 0.874 7.015 ( 0.000 0.000 0.874) 0.874 7.249 ( 0.000 0.000 -0.591) 0.591 7.249 ( 0.000 0.000 0.591) 0.591 7.325 ( 0.000 0.000 -0.052) 0.052 7.325 ( 0.000 0.000 0.052) 0.052 7.653 ( 0.000 0.000 -0.320) 0.320 7.653 ( 0.000 0.000 0.320) 0.320 8.031 ( 0.000 0.000 -0.112) 0.112 8.031 ( 0.000 0.000 0.112) 0.112 8.230 ( 0.000 0.000 -7.089) 7.089 8.230 ( 0.000 0.000 7.089) 7.089 9.561 ( 0.000 0.000 -1.548) 1.548 9.561 ( 0.000 0.000 1.548) 1.548 10.420 ( 0.000 0.000 -2.017) 2.017 10.420 ( 0.000 0.000 2.017) 2.017 10.522 ( 0.000 0.000 -4.582) 4.582 10.522 ( 0.000 0.000 4.582) 4.582 ======================= Grid point 262 (86/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.034 0.000 -3.131) 3.131 1.198 ( 0.034 0.000 3.131) 3.131 1.507 ( 3.622 0.000 -9.517) 10.183 1.507 ( 3.622 0.000 9.517) 10.183 1.844 ( -9.172 0.000 -7.950) 12.138 1.844 ( -9.172 0.000 7.950) 12.138 1.990 ( -0.005 0.000 -0.801) 0.801 1.990 ( -0.005 0.000 0.801) 0.801 2.295 ( 3.408 0.000 -10.042) 10.605 2.295 ( 3.408 0.000 10.042) 10.605 2.300 ( 0.006 0.000 -0.052) 0.053 2.300 ( 0.006 0.000 0.052) 0.053 2.846 ( 0.639 0.000 -0.578) 0.862 2.846 ( 0.639 0.000 0.578) 0.862 2.994 ( -0.009 0.000 -0.166) 0.166 2.994 ( -0.009 0.000 0.166) 0.166 3.334 ( 0.697 0.000 -2.028) 2.144 3.334 ( 0.697 0.000 2.028) 2.144 3.410 ( -0.459 0.000 -14.627) 14.634 3.410 ( -0.459 0.000 14.627) 14.634 3.721 ( 2.968 0.000 -1.634) 3.388 3.721 ( 2.968 0.000 1.634) 3.388 4.033 ( -2.125 0.000 -5.592) 5.982 4.033 ( -2.125 0.000 5.592) 5.982 6.530 ( -0.277 0.000 -2.724) 2.738 6.530 ( -0.277 0.000 2.724) 2.738 6.804 ( 0.143 0.000 -2.898) 2.901 6.804 ( 0.143 0.000 2.898) 2.901 6.951 ( -0.851 0.000 -2.286) 2.440 6.951 ( -0.851 0.000 2.286) 2.440 7.013 ( -0.170 0.000 -0.735) 0.755 7.013 ( -0.170 0.000 0.735) 0.755 7.249 ( 0.013 0.000 -0.423) 0.423 7.249 ( 0.013 0.000 0.423) 0.423 7.361 ( 3.179 0.000 -1.703) 3.607 7.361 ( 3.179 0.000 1.703) 3.607 7.625 ( -2.503 0.000 -0.442) 2.541 7.625 ( -2.503 0.000 0.442) 2.541 8.031 ( 0.014 0.000 -0.079) 0.081 8.031 ( 0.014 0.000 0.079) 0.081 8.237 ( 0.567 0.000 -4.894) 4.927 8.237 ( 0.567 0.000 4.894) 4.927 9.566 ( 0.350 0.000 -1.092) 1.147 9.566 ( 0.350 0.000 1.092) 1.147 10.416 ( -0.279 0.000 -1.550) 1.575 10.416 ( -0.279 0.000 1.550) 1.575 10.520 ( -0.192 0.000 -3.316) 3.322 10.520 ( -0.192 0.000 3.316) 3.322 ======================= Grid point 264 (87/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.711 ( -0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 -0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 -0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 -0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 4.003 ( -0.000 0.000 -0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 -0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 7.011 ( 0.000 0.000 -0.000) 0.000 7.011 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 0.000 0.000) 0.000 7.404 ( -0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 8.031 ( 0.000 0.000 0.000) 0.000 8.031 ( 0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 9.570 ( 0.000 0.000 0.000) 0.000 9.570 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 0.000 -0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 270 (88/105) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 18.302 -3.449) 18.624 1.419 ( 0.000 18.302 3.449) 18.624 1.498 ( 0.000 2.578 -8.463) 8.847 1.498 ( 0.000 2.578 8.463) 8.847 1.886 ( 0.000 -0.781 -6.932) 6.976 1.886 ( 0.000 -0.781 6.932) 6.976 2.101 ( 0.000 2.370 -4.292) 4.903 2.101 ( 0.000 2.370 4.292) 4.903 2.272 ( 0.000 5.999 -8.016) 10.012 2.272 ( 0.000 5.999 8.016) 10.012 2.347 ( 0.000 3.647 -5.037) 6.219 2.347 ( 0.000 3.647 5.037) 6.219 2.840 ( 0.000 0.466 -0.796) 0.923 2.840 ( 0.000 0.466 0.796) 0.923 3.016 ( 0.000 1.889 -0.613) 1.986 3.016 ( 0.000 1.889 0.613) 1.986 3.326 ( 0.000 0.124 -2.028) 2.032 3.326 ( 0.000 0.124 2.028) 2.032 3.418 ( 0.000 0.421 -20.420) 20.424 3.418 ( 0.000 0.421 20.420) 20.424 3.700 ( 0.000 1.454 -4.231) 4.474 3.700 ( 0.000 1.454 4.231) 4.474 4.025 ( 0.000 -3.004 -6.789) 7.424 4.025 ( 0.000 -3.004 6.789) 7.424 6.537 ( 0.000 0.501 -3.689) 3.723 6.537 ( 0.000 0.501 3.689) 3.723 6.858 ( 0.000 -2.613 -0.096) 2.615 6.858 ( 0.000 -2.613 0.096) 2.615 6.939 ( 0.000 9.390 -2.572) 9.736 6.939 ( 0.000 9.390 2.572) 9.736 7.199 ( 0.000 9.679 -1.851) 9.855 7.199 ( 0.000 9.679 1.851) 9.855 7.259 ( 0.000 1.104 -1.339) 1.735 7.259 ( 0.000 1.104 1.339) 1.735 7.377 ( 0.000 7.295 -1.116) 7.380 7.377 ( 0.000 7.295 1.116) 7.380 7.684 ( 0.000 4.025 -1.319) 4.236 7.684 ( 0.000 4.025 1.319) 4.236 8.018 ( 0.000 -1.201 -1.064) 1.604 8.018 ( 0.000 -1.201 1.064) 1.604 8.288 ( 0.000 5.803 -5.753) 8.171 8.288 ( 0.000 5.803 5.753) 8.171 9.527 ( 0.000 -3.289 -1.325) 3.546 9.527 ( 0.000 -3.289 1.325) 3.546 10.391 ( 0.000 -2.710 -2.253) 3.524 10.391 ( 0.000 -2.710 2.253) 3.524 10.491 ( 0.000 -2.984 -4.462) 5.368 10.491 ( 0.000 -2.984 4.462) 5.368 ======================= Grid point 272 (89/105) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -0.319 16.920 -1.479) 16.988 1.414 ( -0.319 16.920 1.479) 16.988 1.537 ( 3.869 3.599 -6.940) 8.723 1.537 ( 3.869 3.599 6.940) 8.723 1.796 ( -7.683 -0.479 -6.193) 9.880 1.796 ( -7.683 -0.479 6.193) 9.880 2.115 ( 0.802 6.424 -2.705) 7.016 2.115 ( 0.802 6.424 2.705) 7.016 2.293 ( 1.755 3.029 -5.785) 6.762 2.293 ( 1.755 3.029 5.785) 6.762 2.342 ( -0.552 2.649 -4.406) 5.170 2.342 ( -0.552 2.649 4.406) 5.170 2.849 ( 0.780 0.575 -0.695) 1.193 2.849 ( 0.780 0.575 0.695) 1.193 3.013 ( -0.226 1.667 -0.574) 1.778 3.013 ( -0.226 1.667 0.574) 1.778 3.335 ( 0.731 0.191 -1.219) 1.434 3.335 ( 0.731 0.191 1.219) 1.434 3.416 ( -0.186 0.713 -14.171) 14.190 3.416 ( -0.186 0.713 14.171) 14.190 3.729 ( 2.531 0.929 -2.169) 3.460 3.729 ( 2.531 0.929 2.169) 3.460 4.004 ( -1.959 -2.809 -5.753) 6.695 4.004 ( -1.959 -2.809 5.753) 6.695 6.534 ( -0.260 0.534 -2.592) 2.660 6.534 ( -0.260 0.534 2.592) 2.660 6.860 ( 0.222 -3.117 -0.306) 3.140 6.860 ( 0.222 -3.117 0.306) 3.140 6.941 ( 0.144 10.771 -2.258) 11.006 6.941 ( 0.144 10.771 2.258) 11.006 7.157 ( -2.488 5.393 -1.528) 6.132 7.157 ( -2.488 5.393 1.528) 6.132 7.284 ( 1.035 5.019 -1.287) 5.284 7.284 ( 1.035 5.019 1.287) 5.284 7.422 ( 4.231 7.437 -1.936) 8.773 7.422 ( 4.231 7.437 1.936) 8.773 7.647 ( -3.477 3.196 -0.450) 4.744 7.647 ( -3.477 3.196 0.450) 4.744 8.022 ( 0.275 -0.921 -0.632) 1.150 8.022 ( 0.275 -0.921 0.632) 1.150 8.293 ( 0.389 5.627 -4.024) 6.928 8.293 ( 0.389 5.627 4.024) 6.928 9.531 ( 0.313 -3.331 -0.936) 3.474 9.531 ( 0.313 -3.331 0.936) 3.474 10.388 ( -0.237 -2.651 -1.666) 3.140 10.388 ( -0.237 -2.651 1.666) 3.140 10.489 ( -0.148 -2.945 -3.207) 4.356 10.489 ( -0.148 -2.945 3.207) 4.356 ======================= Grid point 274 (90/105) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.000 16.554 0.000) 16.554 1.411 ( 0.000 16.554 0.000) 16.554 1.632 ( -0.000 6.732 0.000) 6.732 1.632 ( 0.000 6.732 0.000) 6.732 1.657 ( -0.000 -2.913 -0.000) 2.913 1.657 ( 0.000 -2.913 -0.000) 2.913 2.123 ( -0.000 8.867 0.000) 8.867 2.123 ( 0.000 8.867 0.000) 8.867 2.320 ( 0.000 2.999 0.000) 2.999 2.320 ( -0.000 2.999 0.000) 2.999 2.328 ( 0.000 -0.048 -0.000) 0.048 2.328 ( 0.000 -0.048 -0.000) 0.048 2.859 ( 0.000 0.669 0.000) 0.669 2.859 ( 0.000 0.669 0.000) 0.669 3.010 ( 0.000 1.440 0.000) 1.440 3.010 ( 0.000 1.440 0.000) 1.440 3.344 ( 0.000 0.246 0.000) 0.246 3.344 ( 0.000 0.246 0.000) 0.246 3.414 ( 0.000 0.983 -0.000) 0.983 3.414 ( 0.000 0.983 0.000) 0.983 3.763 ( 0.000 0.394 0.000) 0.394 3.763 ( 0.000 0.394 0.000) 0.394 3.976 ( 0.000 -2.574 0.000) 2.574 3.976 ( 0.000 -2.574 0.000) 2.574 6.531 ( 0.000 0.567 0.000) 0.567 6.531 ( 0.000 0.567 0.000) 0.567 6.863 ( 0.000 -3.734 0.000) 3.734 6.863 ( 0.000 -3.734 0.000) 3.734 6.943 ( -0.000 12.402 -0.000) 12.402 6.943 ( 0.000 12.402 -0.000) 12.402 7.131 ( -0.000 3.628 -0.000) 3.628 7.131 ( 0.000 3.628 -0.000) 3.628 7.292 ( -0.000 5.916 0.000) 5.916 7.292 ( 0.000 5.916 0.000) 5.916 7.489 ( -0.000 10.191 0.000) 10.191 7.489 ( 0.000 10.191 0.000) 10.191 7.590 ( 0.000 0.143 0.000) 0.143 7.590 ( 0.000 0.143 0.000) 0.143 8.025 ( -0.000 -0.678 -0.000) 0.678 8.025 ( 0.000 -0.678 -0.000) 0.678 8.297 ( -0.000 5.456 0.000) 5.456 8.297 ( 0.000 5.456 0.000) 5.456 9.534 ( 0.000 -3.374 0.000) 3.374 9.534 ( 0.000 -3.374 0.000) 3.374 10.385 ( 0.000 -2.587 -0.000) 2.587 10.385 ( 0.000 -2.587 0.000) 2.587 10.488 ( 0.000 -2.909 0.000) 2.909 10.488 ( 0.000 -2.909 0.000) 2.909 ======================= Grid point 280 (91/105) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 0.000 4.600 -3.367) 5.700 1.571 ( 0.000 4.600 3.367) 5.700 1.725 ( 0.000 8.966 -2.212) 9.235 1.725 ( 0.000 8.966 2.212) 9.235 1.991 ( 0.000 11.391 -0.687) 11.411 1.991 ( 0.000 11.391 0.687) 11.411 2.093 ( 0.000 -1.251 -4.053) 4.241 2.093 ( 0.000 -1.251 4.053) 4.241 2.397 ( 0.000 4.500 -2.036) 4.939 2.397 ( 0.000 4.500 2.036) 4.939 2.455 ( 0.000 6.351 -2.818) 6.948 2.455 ( 0.000 6.351 2.818) 6.948 2.876 ( 0.000 3.547 -0.023) 3.547 2.876 ( 0.000 3.547 0.023) 3.547 3.056 ( 0.000 1.792 -1.595) 2.399 3.056 ( 0.000 1.792 1.595) 2.399 3.331 ( 0.000 0.265 -1.237) 1.265 3.331 ( 0.000 0.265 1.237) 1.265 3.444 ( 0.000 2.655 -14.620) 14.859 3.444 ( 0.000 2.655 14.620) 14.859 3.751 ( 0.000 3.650 -5.364) 6.488 3.751 ( 0.000 3.650 5.364) 6.488 3.947 ( 0.000 -4.191 -7.361) 8.470 3.947 ( 0.000 -4.191 7.361) 8.470 6.555 ( 0.000 1.321 -3.019) 3.295 6.555 ( 0.000 1.321 3.019) 3.295 6.798 ( 0.000 -2.746 -1.456) 3.108 6.798 ( 0.000 -2.746 1.456) 3.108 7.108 ( 0.000 3.807 -6.258) 7.325 7.108 ( 0.000 3.807 6.258) 7.325 7.278 ( 0.000 0.969 -1.761) 2.010 7.278 ( 0.000 0.969 1.761) 2.010 7.369 ( 0.000 9.784 -0.551) 9.799 7.369 ( 0.000 9.784 0.551) 9.799 7.574 ( 0.000 8.476 -1.194) 8.560 7.574 ( 0.000 8.476 1.194) 8.560 7.891 ( 0.000 15.183 -4.685) 15.889 7.891 ( 0.000 15.183 4.685) 15.889 7.997 ( 0.000 1.444 -1.586) 2.145 7.997 ( 0.000 1.444 1.586) 2.145 8.461 ( 0.000 11.380 -3.853) 12.014 8.461 ( 0.000 11.380 3.853) 12.014 9.443 ( 0.000 -4.681 -0.767) 4.743 9.443 ( 0.000 -4.681 0.767) 4.743 10.322 ( 0.000 -3.861 -2.494) 4.597 10.322 ( 0.000 -3.861 2.494) 4.597 10.411 ( 0.000 -4.806 -4.181) 6.370 10.411 ( 0.000 -4.806 4.181) 6.370 ======================= Grid point 282 (92/105) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 1.743 4.413 -5.167) 7.015 1.587 ( 1.743 4.413 5.167) 7.015 1.703 ( -2.461 6.533 -4.684) 8.407 1.703 ( -2.461 6.533 4.684) 8.407 1.937 ( -3.030 13.687 -4.125) 14.613 1.937 ( -3.030 13.687 4.125) 14.613 2.154 ( 4.019 -0.312 -3.642) 5.433 2.154 ( 4.019 -0.312 3.642) 5.433 2.372 ( -2.200 2.967 -1.583) 4.019 2.372 ( -2.200 2.967 1.583) 4.019 2.459 ( 0.258 7.833 -1.720) 8.023 2.459 ( 0.258 7.833 1.720) 8.023 2.884 ( 0.626 3.205 -0.539) 3.310 2.884 ( 0.626 3.205 0.539) 3.310 3.050 ( -0.519 1.749 -1.365) 2.279 3.050 ( -0.519 1.749 1.365) 2.279 3.343 ( 1.013 0.559 -0.681) 1.343 3.343 ( 1.013 0.559 0.681) 1.343 3.445 ( 0.031 2.379 -10.538) 10.803 3.445 ( 0.031 2.379 10.538) 10.803 3.766 ( 1.395 3.047 -3.331) 4.725 3.766 ( 1.395 3.047 3.331) 4.725 3.932 ( -1.389 -3.778 -5.989) 7.216 3.932 ( -1.389 -3.778 5.989) 7.216 6.553 ( -0.165 1.398 -2.126) 2.550 6.553 ( -0.165 1.398 2.126) 2.550 6.799 ( 0.107 -2.720 -1.030) 2.911 6.799 ( 0.107 -2.720 1.030) 2.911 7.118 ( 0.948 2.046 -5.155) 5.627 7.118 ( 0.948 2.046 5.155) 5.627 7.246 ( -2.374 6.907 -2.914) 7.864 7.246 ( -2.374 6.907 2.914) 7.864 7.390 ( 1.280 5.801 -2.341) 6.385 7.390 ( 1.280 5.801 2.341) 6.385 7.591 ( 1.540 6.228 -1.247) 6.535 7.591 ( 1.540 6.228 1.247) 6.535 7.870 ( -1.776 18.742 -3.038) 19.069 7.870 ( -1.776 18.742 3.038) 19.069 8.001 ( 0.354 0.012 -0.892) 0.959 8.001 ( 0.354 0.012 0.892) 0.959 8.462 ( 0.072 11.148 -2.709) 11.473 8.462 ( 0.072 11.148 2.709) 11.473 9.446 ( 0.224 -4.745 -0.547) 4.781 9.446 ( 0.224 -4.745 0.547) 4.781 10.322 ( -0.033 -3.663 -1.857) 4.107 10.322 ( -0.033 -3.663 1.857) 4.107 10.409 ( -0.143 -4.856 -3.042) 5.732 10.409 ( -0.143 -4.856 3.042) 5.732 ======================= Grid point 284 (93/105) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -0.000 1.001 0.000) 1.001 1.637 ( 0.000 1.001 0.000) 1.001 1.641 ( -0.000 7.616 -0.000) 7.616 1.641 ( 0.000 7.616 -0.000) 7.616 1.908 ( 0.000 16.597 0.000) 16.597 1.908 ( 0.000 16.597 0.000) 16.597 2.201 ( -0.000 -0.191 0.000) 0.191 2.201 ( 0.000 -0.191 0.000) 0.191 2.341 ( -0.000 1.911 0.000) 1.911 2.341 ( 0.000 1.911 0.000) 1.911 2.462 ( -0.000 8.727 -0.000) 8.727 2.462 ( 0.000 8.727 -0.000) 8.727 2.892 ( 0.000 2.870 0.000) 2.870 2.892 ( 0.000 2.870 0.000) 2.870 3.043 ( 0.000 1.707 -0.000) 1.707 3.043 ( 0.000 1.707 0.000) 1.707 3.355 ( 0.000 0.938 0.000) 0.938 3.355 ( 0.000 0.938 0.000) 0.938 3.445 ( 0.000 2.058 -0.000) 2.058 3.445 ( 0.000 2.058 0.000) 2.058 3.786 ( 0.000 2.339 0.000) 2.339 3.786 ( 0.000 2.339 0.000) 2.339 3.912 ( 0.000 -3.285 0.000) 3.285 3.912 ( 0.000 -3.285 0.000) 3.285 6.551 ( 0.000 1.477 0.000) 1.477 6.551 ( 0.000 1.477 0.000) 1.477 6.800 ( 0.000 -2.705 0.000) 2.705 6.800 ( 0.000 -2.705 0.000) 2.705 7.132 ( -0.000 -1.546 0.000) 1.546 7.132 ( 0.000 -1.546 0.000) 1.546 7.217 ( -0.000 12.422 -0.000) 12.422 7.217 ( 0.000 12.422 -0.000) 12.422 7.402 ( -0.000 4.234 0.000) 4.234 7.402 ( 0.000 4.234 0.000) 4.234 7.612 ( 0.000 2.890 -0.000) 2.890 7.612 ( -0.000 2.890 0.000) 2.890 7.847 ( -0.000 22.898 0.000) 22.898 7.847 ( 0.000 22.898 0.000) 22.898 8.005 ( 0.000 -1.083 -0.000) 1.083 8.005 ( 0.000 -1.083 0.000) 1.083 8.463 ( -0.000 10.920 -0.000) 10.920 8.463 ( 0.000 10.920 -0.000) 10.920 9.448 ( 0.000 -4.810 0.000) 4.810 9.448 ( 0.000 -4.810 0.000) 4.810 10.322 ( 0.000 -3.456 -0.000) 3.456 10.322 ( 0.000 -3.456 0.000) 3.456 10.408 ( 0.000 -4.915 -0.000) 4.915 10.408 ( 0.000 -4.915 0.000) 4.915 ======================= Grid point 290 (94/105) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 4.831 -2.253) 5.330 1.668 ( 0.000 4.831 2.253) 5.330 1.855 ( 0.000 5.981 -4.017) 7.205 1.855 ( 0.000 5.981 4.017) 7.205 2.078 ( 0.000 0.027 -2.065) 2.065 2.078 ( 0.000 0.027 2.065) 2.065 2.184 ( 0.000 5.722 -3.290) 6.601 2.184 ( 0.000 5.722 3.290) 6.601 2.494 ( 0.000 5.006 -2.512) 5.601 2.494 ( 0.000 5.006 2.512) 5.601 2.533 ( 0.000 1.976 -4.043) 4.500 2.533 ( 0.000 1.976 4.043) 4.500 2.959 ( 0.000 3.566 -0.160) 3.570 2.959 ( 0.000 3.566 0.160) 3.570 3.075 ( 0.000 -0.056 -3.211) 3.211 3.075 ( 0.000 -0.056 3.211) 3.211 3.325 ( 0.000 -1.088 -3.408) 3.578 3.325 ( 0.000 -1.088 3.408) 3.578 3.550 ( 0.000 8.078 -3.230) 8.700 3.550 ( 0.000 8.078 3.230) 8.700 3.772 ( 0.000 -3.638 -0.735) 3.712 3.772 ( 0.000 -3.638 0.735) 3.712 3.956 ( 0.000 7.541 -1.150) 7.628 3.956 ( 0.000 7.541 1.150) 7.628 6.587 ( 0.000 1.805 -2.230) 2.869 6.587 ( 0.000 1.805 2.230) 2.869 6.751 ( 0.000 -1.886 -1.634) 2.496 6.751 ( 0.000 -1.886 1.634) 2.496 7.124 ( 0.000 -0.734 -5.472) 5.521 7.124 ( 0.000 -0.734 5.472) 5.521 7.286 ( 0.000 -0.165 -2.220) 2.226 7.286 ( 0.000 -0.165 2.220) 2.226 7.525 ( 0.000 4.785 -0.646) 4.828 7.525 ( 0.000 4.785 0.646) 4.828 7.767 ( 0.000 11.566 -1.198) 11.628 7.767 ( 0.000 11.566 1.198) 11.628 7.930 ( 0.000 -2.121 -2.541) 3.310 7.930 ( 0.000 -2.121 2.541) 3.310 8.314 ( 0.000 18.394 -4.724) 18.991 8.314 ( 0.000 18.394 4.724) 18.991 8.720 ( 0.000 13.636 -1.766) 13.750 8.720 ( 0.000 13.636 1.766) 13.750 9.358 ( 0.000 -3.378 -0.197) 3.384 9.358 ( 0.000 -3.378 0.197) 3.384 10.244 ( 0.000 -3.962 -2.274) 4.568 10.244 ( 0.000 -3.962 2.274) 4.568 10.311 ( 0.000 -4.778 -3.762) 6.081 10.311 ( 0.000 -4.778 3.762) 6.081 ======================= Grid point 292 (95/105) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.607 4.286 -3.010) 5.273 1.674 ( 0.607 4.286 3.010) 5.273 1.823 ( -2.595 6.393 -4.241) 8.099 1.823 ( -2.595 6.393 4.241) 8.099 2.108 ( 2.390 1.845 -4.964) 5.810 2.108 ( 2.390 1.845 4.964) 5.810 2.182 ( -0.174 3.719 -7.344) 8.234 2.182 ( -0.174 3.719 7.344) 8.234 2.452 ( -2.635 4.864 -3.018) 6.301 2.452 ( -2.635 4.864 3.018) 6.301 2.563 ( 1.570 2.736 -2.243) 3.871 2.563 ( 1.570 2.736 2.243) 3.871 2.961 ( 0.115 3.467 -0.249) 3.477 2.961 ( 0.115 3.467 0.249) 3.477 3.074 ( -0.113 0.491 -2.230) 2.286 3.074 ( -0.113 0.491 2.230) 2.286 3.345 ( 1.875 -0.786 -3.389) 3.952 3.345 ( 1.875 -0.786 3.389) 3.952 3.514 ( -2.960 3.763 -4.094) 6.299 3.514 ( -2.960 3.763 4.094) 6.299 3.812 ( 3.471 0.438 -3.285) 4.799 3.812 ( 3.471 0.438 3.285) 4.799 3.936 ( -1.997 6.797 -1.874) 7.328 3.936 ( -1.997 6.797 1.874) 7.328 6.587 ( -0.005 1.930 -1.602) 2.508 6.587 ( -0.005 1.930 1.602) 2.508 6.752 ( 0.117 -1.913 -1.176) 2.249 6.752 ( 0.117 -1.913 1.176) 2.249 7.109 ( -1.043 -1.280 -3.326) 3.713 7.109 ( -1.043 -1.280 3.326) 3.713 7.319 ( 2.814 0.762 -1.137) 3.129 7.319 ( 2.814 0.762 1.137) 3.129 7.506 ( -1.862 4.329 -0.740) 4.770 7.506 ( -1.862 4.329 0.740) 4.770 7.746 ( -1.446 9.149 -1.253) 9.347 7.746 ( -1.446 9.149 1.253) 9.347 7.964 ( 2.612 -0.084 -1.947) 3.259 7.964 ( 2.612 -0.084 1.947) 3.259 8.304 ( -0.864 19.072 -3.563) 19.421 8.304 ( -0.864 19.072 3.563) 19.421 8.715 ( -0.409 13.308 -1.325) 13.380 8.715 ( -0.409 13.308 1.325) 13.380 9.359 ( 0.073 -3.528 -0.146) 3.532 9.359 ( 0.073 -3.528 0.146) 3.532 10.250 ( 0.524 -3.517 -2.115) 4.138 10.250 ( 0.524 -3.517 2.115) 4.138 10.307 ( -0.438 -5.048 -3.132) 5.957 10.307 ( -0.438 -5.048 3.132) 5.957 ======================= Grid point 294 (96/105) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 3.242 0.000) 3.242 1.684 ( 0.000 3.242 0.000) 3.242 1.790 ( 0.000 7.477 -0.000) 7.477 1.790 ( -0.000 7.477 0.000) 7.477 2.138 ( 0.000 6.122 -0.000) 6.122 2.138 ( 0.000 6.122 0.000) 6.122 2.180 ( 0.000 -1.142 -0.000) 1.142 2.180 ( 0.000 -1.142 0.000) 1.142 2.422 ( 0.000 5.574 -0.000) 5.574 2.422 ( 0.000 5.574 0.000) 5.574 2.579 ( 0.000 2.867 0.000) 2.867 2.579 ( 0.000 2.867 0.000) 2.867 2.962 ( 0.000 3.352 0.000) 3.352 2.962 ( 0.000 3.352 0.000) 3.352 3.072 ( 0.000 1.017 -0.000) 1.017 3.072 ( 0.000 1.017 0.000) 1.017 3.374 ( 0.000 0.469 -0.000) 0.469 3.374 ( -0.000 0.469 0.000) 0.469 3.474 ( 0.000 -0.238 0.000) 0.238 3.474 ( 0.000 -0.238 0.000) 0.238 3.879 ( -0.000 7.350 -0.000) 7.350 3.879 ( 0.000 7.350 -0.000) 7.350 3.886 ( -0.000 1.989 0.000) 1.989 3.886 ( 0.000 1.989 0.000) 1.989 6.587 ( 0.000 2.056 0.000) 2.056 6.587 ( 0.000 2.056 0.000) 2.056 6.754 ( 0.000 -1.944 0.000) 1.944 6.754 ( 0.000 -1.944 0.000) 1.944 7.098 ( 0.000 -1.669 0.000) 1.669 7.098 ( 0.000 -1.669 0.000) 1.669 7.358 ( 0.000 1.799 -0.000) 1.799 7.358 ( 0.000 1.799 0.000) 1.799 7.478 ( 0.000 3.571 0.000) 3.571 7.478 ( 0.000 3.571 0.000) 3.571 7.730 ( 0.000 7.862 0.000) 7.862 7.730 ( 0.000 7.862 0.000) 7.862 7.995 ( 0.000 0.692 0.000) 0.692 7.995 ( 0.000 0.692 0.000) 0.692 8.293 ( 0.000 19.920 0.000) 19.920 8.293 ( 0.000 19.920 0.000) 19.920 8.710 ( 0.000 12.976 0.000) 12.976 8.710 ( 0.000 12.976 0.000) 12.976 9.360 ( 0.000 -3.676 0.000) 3.676 9.360 ( 0.000 -3.676 0.000) 3.676 10.257 ( 0.000 -2.837 -0.000) 2.837 10.257 ( 0.000 -2.837 0.000) 2.837 10.301 ( 0.000 -5.556 -0.000) 5.556 10.301 ( 0.000 -5.556 0.000) 5.556 ======================= Grid point 300 (97/105) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 0.000 3.957 -3.450) 5.250 1.756 ( 0.000 3.957 3.450) 5.250 1.975 ( 0.000 5.746 -4.341) 7.202 1.975 ( 0.000 5.746 4.341) 7.202 2.097 ( 0.000 1.806 -4.922) 5.243 2.097 ( 0.000 1.806 4.922) 5.243 2.243 ( 0.000 1.334 -1.676) 2.142 2.243 ( 0.000 1.334 1.676) 2.142 2.543 ( 0.000 0.762 -5.108) 5.164 2.543 ( 0.000 0.762 5.108) 5.164 2.582 ( 0.000 2.129 -1.817) 2.799 2.582 ( 0.000 2.129 1.817) 2.799 2.989 ( 0.000 -0.898 -1.140) 1.451 2.989 ( 0.000 -0.898 1.140) 1.451 3.063 ( 0.000 -0.500 -3.002) 3.044 3.063 ( 0.000 -0.500 3.002) 3.044 3.289 ( 0.000 -2.280 -3.736) 4.377 3.289 ( 0.000 -2.280 3.736) 4.377 3.613 ( 0.000 -5.371 -5.782) 7.892 3.613 ( 0.000 -5.371 5.782) 7.892 3.812 ( 0.000 11.202 -2.479) 11.473 3.812 ( 0.000 11.202 2.479) 11.473 4.164 ( 0.000 11.624 -1.277) 11.694 4.164 ( 0.000 11.624 1.277) 11.694 6.621 ( 0.000 1.383 -1.700) 2.192 6.621 ( 0.000 1.383 1.700) 2.192 6.725 ( 0.000 -0.632 -1.764) 1.874 6.725 ( 0.000 -0.632 1.764) 1.874 7.107 ( 0.000 -0.673 -4.902) 4.948 7.107 ( 0.000 -0.673 4.902) 4.948 7.271 ( 0.000 -1.303 -2.056) 2.434 7.271 ( 0.000 -1.303 2.056) 2.434 7.595 ( 0.000 2.837 -0.444) 2.871 7.595 ( 0.000 2.837 0.444) 2.871 7.884 ( 0.000 -2.423 -1.425) 2.811 7.884 ( 0.000 -2.423 1.425) 2.811 8.000 ( 0.000 11.248 -0.137) 11.249 8.000 ( 0.000 11.248 0.137) 11.249 8.594 ( 0.000 8.942 -4.934) 10.212 8.594 ( 0.000 8.942 4.934) 10.212 8.964 ( 0.000 9.930 -0.152) 9.932 8.964 ( 0.000 9.930 0.152) 9.932 9.325 ( 0.000 0.320 -0.167) 0.361 9.325 ( 0.000 0.320 0.167) 0.361 10.160 ( 0.000 -4.359 -2.054) 4.818 10.160 ( 0.000 -4.359 2.054) 4.818 10.235 ( 0.000 -2.794 -2.707) 3.890 10.235 ( 0.000 -2.794 2.707) 3.890 ======================= Grid point 302 (98/105) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.188 3.696 -2.585) 4.515 1.754 ( -0.188 3.696 2.585) 4.515 1.951 ( -1.731 6.025 -3.667) 7.262 1.951 ( -1.731 6.025 3.667) 7.262 2.133 ( 2.942 1.711 -3.490) 4.875 2.133 ( 2.942 1.711 3.490) 4.875 2.232 ( -1.139 1.463 -1.915) 2.666 2.232 ( -1.139 1.463 1.915) 2.666 2.526 ( -1.203 2.271 -3.077) 4.009 2.526 ( -1.203 2.271 3.077) 4.009 2.593 ( 0.639 0.551 -0.755) 1.132 2.593 ( 0.639 0.551 0.755) 1.132 2.998 ( 0.682 0.129 -0.369) 0.786 2.998 ( 0.682 0.129 0.369) 0.786 3.069 ( 0.555 -0.720 -2.562) 2.719 3.069 ( 0.555 -0.720 2.562) 2.719 3.309 ( 2.186 -2.535 -3.874) 5.120 3.309 ( 2.186 -2.535 3.874) 5.120 3.518 ( -6.925 -3.617 -4.932) 9.239 3.518 ( -6.925 -3.617 4.932) 9.239 3.906 ( 6.956 9.365 -3.008) 12.047 3.906 ( 6.956 9.365 3.008) 12.047 4.134 ( -3.070 11.299 -1.667) 11.827 4.134 ( -3.070 11.299 1.667) 11.827 6.625 ( 0.327 1.681 -1.317) 2.161 6.625 ( 0.327 1.681 1.317) 2.161 6.724 ( -0.091 -0.874 -1.357) 1.616 6.724 ( -0.091 -0.874 1.357) 1.616 7.088 ( -1.336 -0.636 -3.027) 3.369 7.088 ( -1.336 -0.636 3.027) 3.369 7.305 ( 2.738 -1.863 -1.516) 3.642 7.305 ( 2.738 -1.863 1.516) 3.642 7.575 ( -1.792 3.121 -0.966) 3.727 7.575 ( -1.792 3.121 0.966) 3.727 7.851 ( -1.990 0.341 -0.930) 2.222 7.851 ( -1.990 0.341 0.930) 2.222 8.044 ( 2.993 8.611 -0.906) 9.161 8.044 ( 2.993 8.611 0.906) 9.161 8.593 ( -0.076 9.141 -3.689) 9.858 8.593 ( -0.076 9.141 3.689) 9.858 8.957 ( -0.610 10.222 -0.470) 10.251 8.957 ( -0.610 10.222 0.470) 10.251 9.318 ( -0.510 -0.381 -0.224) 0.675 9.318 ( -0.510 -0.381 0.224) 0.675 10.174 ( 1.268 -4.116 -2.238) 4.853 10.174 ( 1.268 -4.116 2.238) 4.853 10.227 ( -0.852 -2.793 -2.655) 3.947 10.227 ( -0.852 -2.793 2.655) 3.947 ======================= Grid point 304 (99/105) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 0.000 3.407 0.000) 3.407 1.752 ( 0.000 3.407 -0.000) 3.407 1.932 ( -0.000 6.434 0.000) 6.434 1.932 ( 0.000 6.434 0.000) 6.434 2.177 ( 0.000 1.122 0.000) 1.122 2.177 ( -0.000 1.121 0.000) 1.121 2.208 ( 0.000 1.970 -0.000) 1.970 2.208 ( 0.000 1.970 0.000) 1.970 2.513 ( -0.000 3.028 0.000) 3.028 2.513 ( 0.000 3.028 0.000) 3.028 2.599 ( 0.000 -0.246 -0.000) 0.246 2.599 ( 0.000 -0.246 -0.000) 0.246 3.005 ( -0.000 1.014 -0.000) 1.014 3.005 ( 0.000 1.014 0.000) 1.014 3.076 ( 0.000 -0.726 0.000) 0.726 3.076 ( 0.000 -0.726 0.000) 0.726 3.359 ( -0.000 -1.943 -0.000) 1.943 3.359 ( 0.000 -1.943 -0.000) 1.943 3.418 ( -0.000 -4.669 -0.000) 4.669 3.418 ( 0.000 -4.669 0.000) 4.669 4.010 ( -0.000 9.434 -0.000) 9.434 4.010 ( 0.000 9.434 -0.000) 9.434 4.070 ( -0.000 10.940 0.000) 10.940 4.070 ( 0.000 10.940 0.000) 10.940 6.629 ( -0.000 2.021 -0.000) 2.021 6.629 ( 0.000 2.021 0.000) 2.021 6.723 ( 0.000 -1.156 0.000) 1.156 6.723 ( 0.000 -1.156 0.000) 1.156 7.073 ( 0.000 -0.631 0.000) 0.631 7.073 ( 0.000 -0.631 0.000) 0.631 7.340 ( 0.000 -2.706 0.000) 2.706 7.340 ( 0.000 -2.706 0.000) 2.706 7.550 ( 0.000 3.741 0.000) 3.741 7.550 ( 0.000 3.741 0.000) 3.741 7.831 ( 0.000 1.274 0.000) 1.274 7.831 ( 0.000 1.274 0.000) 1.274 8.077 ( -0.000 7.772 0.000) 7.772 8.077 ( 0.000 7.772 0.000) 7.772 8.592 ( -0.000 9.364 -0.000) 9.364 8.592 ( 0.000 9.364 -0.000) 9.364 8.950 ( -0.000 10.487 0.000) 10.487 8.950 ( 0.000 10.487 0.000) 10.487 9.312 ( 0.000 -1.059 0.000) 1.059 9.312 ( 0.000 -1.059 0.000) 1.059 10.197 ( 0.000 -4.531 -0.000) 4.531 10.197 ( -0.000 -4.531 0.000) 4.531 10.209 ( 0.000 -2.144 -0.000) 2.144 10.209 ( 0.000 -2.144 0.000) 2.144 ======================= Grid point 310 (100/105) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 0.000 4.011 -1.306) 4.218 1.833 ( 0.000 4.011 1.306) 4.218 2.061 ( 0.000 1.898 -4.264) 4.667 2.061 ( 0.000 1.898 4.264) 4.667 2.143 ( 0.000 2.778 -3.666) 4.600 2.143 ( 0.000 2.778 3.666) 4.600 2.266 ( 0.000 1.264 -1.131) 1.696 2.266 ( 0.000 1.264 1.131) 1.696 2.560 ( 0.000 0.927 -4.282) 4.381 2.560 ( 0.000 0.927 4.282) 4.381 2.594 ( 0.000 -0.656 -3.080) 3.149 2.594 ( 0.000 -0.656 3.080) 3.149 2.945 ( 0.000 -2.462 -3.239) 4.068 2.945 ( 0.000 -2.462 3.239) 4.068 3.065 ( 0.000 0.486 -1.353) 1.438 3.065 ( 0.000 0.486 1.353) 1.438 3.242 ( 0.000 -2.255 -2.889) 3.665 3.242 ( 0.000 -2.255 2.889) 3.665 3.488 ( 0.000 -6.058 -3.425) 6.959 3.488 ( 0.000 -6.058 3.425) 6.959 4.043 ( 0.000 10.366 -0.074) 10.367 4.043 ( 0.000 10.366 0.074) 10.367 4.379 ( 0.000 9.198 -1.037) 9.257 4.379 ( 0.000 9.198 1.037) 9.257 6.638 ( 0.000 0.396 -0.976) 1.053 6.638 ( 0.000 0.396 0.976) 1.053 6.724 ( 0.000 0.337 -1.162) 1.210 6.724 ( 0.000 0.337 1.162) 1.210 7.102 ( 0.000 0.286 -3.731) 3.742 7.102 ( 0.000 0.286 3.731) 3.742 7.237 ( 0.000 -1.936 -1.129) 2.241 7.237 ( 0.000 -1.936 1.129) 2.241 7.649 ( 0.000 2.664 -0.968) 2.834 7.649 ( 0.000 2.664 0.968) 2.834 7.835 ( 0.000 -2.446 -0.343) 2.470 7.835 ( 0.000 -2.446 0.343) 2.470 8.208 ( 0.000 9.488 -0.340) 9.494 8.208 ( 0.000 9.488 0.340) 9.494 8.674 ( 0.000 -0.220 -3.373) 3.380 8.674 ( 0.000 -0.220 3.373) 3.380 9.104 ( 0.000 4.451 -0.228) 4.457 9.104 ( 0.000 4.451 0.228) 4.457 9.363 ( 0.000 2.785 -0.540) 2.837 9.363 ( 0.000 2.785 0.540) 2.837 10.084 ( 0.000 -3.014 -1.392) 3.320 10.084 ( 0.000 -3.014 1.392) 3.320 10.192 ( 0.000 -1.665 -1.563) 2.283 10.192 ( 0.000 -1.665 1.563) 2.283 ======================= Grid point 312 (101/105) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -0.201 4.304 -0.938) 4.410 1.831 ( -0.201 4.304 0.938) 4.410 2.047 ( -0.955 3.030 -2.810) 4.241 2.047 ( -0.955 3.030 2.810) 4.241 2.172 ( 2.423 1.684 -4.178) 5.114 2.172 ( 2.423 1.684 4.178) 5.114 2.254 ( -1.183 1.008 -1.679) 2.288 2.254 ( -1.183 1.008 1.679) 2.288 2.557 ( -0.300 1.140 -3.432) 3.629 2.557 ( -0.300 1.140 3.432) 3.629 2.589 ( -0.360 -0.764 -2.353) 2.500 2.589 ( -0.360 -0.764 2.353) 2.500 2.974 ( 2.584 -1.890 -2.268) 3.923 2.974 ( 2.584 -1.890 2.268) 3.923 3.060 ( -0.546 -0.074 -1.389) 1.494 3.060 ( -0.546 -0.074 1.389) 1.494 3.256 ( 1.638 -2.485 -2.822) 4.102 3.256 ( 1.638 -2.485 2.822) 4.102 3.423 ( -5.660 -4.972 -2.911) 8.076 3.423 ( -5.660 -4.972 2.911) 8.076 4.111 ( 6.003 9.650 -0.907) 11.401 4.111 ( 6.003 9.650 0.907) 11.401 4.345 ( -3.458 9.072 -1.090) 9.770 4.345 ( -3.458 9.072 1.090) 9.770 6.649 ( 1.006 0.721 -0.954) 1.563 6.649 ( 1.006 0.721 0.954) 1.563 6.717 ( -0.684 0.065 -1.078) 1.278 6.717 ( -0.684 0.065 1.078) 1.278 7.089 ( -1.043 0.740 -2.460) 2.772 7.089 ( -1.043 0.740 2.460) 2.773 7.254 ( 1.272 -3.053 -0.865) 3.418 7.254 ( 1.272 -3.053 0.865) 3.418 7.638 ( -0.920 3.235 -1.117) 3.544 7.638 ( -0.920 3.235 1.117) 3.544 7.825 ( -0.704 -2.116 -0.139) 2.235 7.825 ( -0.704 -2.116 0.139) 2.235 8.234 ( 2.034 9.417 -0.483) 9.647 8.234 ( 2.034 9.417 0.483) 9.647 8.672 ( -0.172 -0.510 -2.528) 2.585 8.672 ( -0.172 -0.510 2.528) 2.585 9.112 ( 0.705 5.427 -0.228) 5.477 9.112 ( 0.705 5.427 0.228) 5.477 9.335 ( -2.348 1.531 -0.724) 2.895 9.335 ( -2.348 1.531 0.724) 2.895 10.103 ( 1.740 -2.624 -1.426) 3.456 10.103 ( 1.740 -2.624 1.426) 3.456 10.184 ( -0.877 -1.750 -1.490) 2.460 10.184 ( -0.877 -1.750 1.490) 2.460 ======================= Grid point 314 (102/105) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 0.000 4.605 0.000) 4.605 1.828 ( 0.000 4.605 0.000) 4.605 2.036 ( -0.000 3.678 -0.000) 3.678 2.036 ( 0.000 3.678 0.000) 3.678 2.215 ( 0.000 2.140 -0.000) 2.140 2.215 ( -0.000 2.140 0.000) 2.140 2.224 ( -0.000 -0.343 -0.000) 0.343 2.224 ( 0.000 -0.343 0.000) 0.343 2.553 ( 0.000 1.343 0.000) 1.343 2.553 ( 0.000 1.343 0.000) 1.343 2.585 ( 0.000 -0.840 -0.000) 0.840 2.585 ( 0.000 -0.840 -0.000) 0.840 3.012 ( -0.000 -0.060 0.000) 0.060 3.012 ( -0.000 -0.060 0.000) 0.060 3.047 ( 0.000 -1.851 0.000) 1.851 3.047 ( 0.000 -1.851 0.000) 1.851 3.308 ( -0.000 -2.814 0.000) 2.814 3.308 ( 0.000 -2.814 0.000) 2.814 3.323 ( -0.000 -4.166 -0.000) 4.166 3.323 ( 0.000 -4.166 0.000) 4.166 4.211 ( -0.000 9.618 -0.000) 9.618 4.211 ( 0.000 9.618 -0.000) 9.618 4.274 ( -0.000 8.599 0.000) 8.599 4.274 ( 0.000 8.599 0.000) 8.599 6.664 ( -0.000 1.436 -0.000) 1.436 6.664 ( 0.000 1.436 0.000) 1.436 6.706 ( 0.000 -0.595 0.000) 0.595 6.706 ( 0.000 -0.595 0.000) 0.595 7.077 ( 0.000 1.047 0.000) 1.047 7.077 ( 0.000 1.047 0.000) 1.047 7.269 ( 0.000 -4.102 -0.000) 4.102 7.269 ( 0.000 -4.102 0.000) 4.102 7.627 ( 0.000 3.890 0.000) 3.890 7.627 ( 0.000 3.890 0.000) 3.890 7.817 ( -0.000 -1.883 0.000) 1.883 7.817 ( 0.000 -1.883 0.000) 1.883 8.258 ( -0.000 9.470 0.000) 9.470 8.258 ( 0.000 9.470 0.000) 9.470 8.670 ( -0.000 -0.841 -0.000) 0.841 8.670 ( 0.000 -0.841 -0.000) 0.841 9.122 ( -0.000 6.865 0.000) 6.865 9.122 ( 0.000 6.865 0.000) 6.865 9.306 ( -0.000 -0.148 0.000) 0.148 9.306 ( 0.000 -0.148 0.000) 0.148 10.129 ( 0.000 -2.134 0.000) 2.134 10.129 ( 0.000 -2.134 0.000) 2.134 10.168 ( 0.000 -1.968 0.000) 1.968 10.168 ( 0.000 -1.968 0.000) 1.968 ======================= Grid point 320 (103/105) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 0.000 3.944 -0.385) 3.963 1.918 ( 0.000 3.944 0.385) 3.963 2.043 ( 0.000 -2.609 -0.029) 2.609 2.043 ( 0.000 -2.609 0.029) 2.609 2.197 ( 0.000 1.827 -0.745) 1.973 2.197 ( 0.000 1.827 0.745) 1.973 2.291 ( 0.000 0.868 -0.768) 1.159 2.291 ( 0.000 0.868 0.768) 1.159 2.573 ( 0.000 -0.227 -0.220) 0.316 2.573 ( 0.000 -0.227 0.220) 0.316 2.576 ( 0.000 -0.148 -3.015) 3.019 2.576 ( 0.000 -0.148 3.015) 3.019 2.912 ( 0.000 -0.751 -1.466) 1.647 2.912 ( 0.000 -0.751 1.466) 1.647 3.075 ( 0.000 0.406 -0.724) 0.830 3.075 ( 0.000 0.406 0.724) 0.830 3.207 ( 0.000 -1.053 -1.307) 1.678 3.207 ( 0.000 -1.053 1.307) 1.678 3.395 ( 0.000 -2.698 -1.240) 2.970 3.395 ( 0.000 -2.698 1.241) 2.970 4.192 ( 0.000 4.014 -0.118) 4.016 4.192 ( 0.000 4.014 0.118) 4.016 4.509 ( 0.000 3.457 -0.392) 3.479 4.509 ( 0.000 3.457 0.392) 3.479 6.642 ( 0.000 0.045 -0.259) 0.263 6.642 ( 0.000 0.045 0.259) 0.263 6.731 ( 0.000 0.207 -0.314) 0.376 6.731 ( 0.000 0.207 0.314) 0.376 7.114 ( 0.000 0.587 -1.611) 1.714 7.114 ( 0.000 0.587 1.611) 1.714 7.203 ( 0.000 -1.202 -0.105) 1.207 7.203 ( 0.000 -1.202 0.105) 1.207 7.696 ( 0.000 1.752 -0.701) 1.888 7.696 ( 0.000 1.752 0.701) 1.888 7.791 ( 0.000 -1.648 -0.243) 1.665 7.791 ( 0.000 -1.648 0.243) 1.665 8.366 ( 0.000 5.513 -0.445) 5.530 8.366 ( 0.000 5.513 0.445) 5.530 8.626 ( 0.000 -3.120 -1.381) 3.412 8.626 ( 0.000 -3.120 1.381) 3.412 9.160 ( 0.000 1.311 -0.242) 1.334 9.160 ( 0.000 1.311 0.242) 1.334 9.407 ( 0.000 1.195 -0.352) 1.246 9.407 ( 0.000 1.195 0.352) 1.246 10.044 ( 0.000 -0.963 -0.446) 1.061 10.044 ( 0.000 -0.963 0.446) 1.061 10.168 ( 0.000 -0.660 -0.523) 0.842 10.168 ( 0.000 -0.660 0.523) 0.842 ======================= Grid point 322 (104/105) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 0.872 4.981 -0.155) 5.060 1.928 ( 0.872 4.982 0.155) 5.060 2.045 ( 0.131 -2.931 -0.237) 2.944 2.045 ( 0.131 -2.931 0.237) 2.944 2.203 ( 0.746 1.388 -1.089) 1.916 2.203 ( 0.746 1.388 1.089) 1.916 2.272 ( -1.799 0.446 -1.257) 2.239 2.272 ( -1.799 0.446 1.257) 2.239 2.572 ( -0.089 0.033 -0.129) 0.161 2.572 ( -0.089 0.033 0.129) 0.161 2.575 ( -0.057 -0.065 -1.897) 1.899 2.575 ( -0.057 -0.065 1.897) 1.899 2.945 ( 3.121 -0.780 -1.221) 3.441 2.945 ( 3.121 -0.780 1.221) 3.441 3.062 ( -1.528 0.112 -0.657) 1.667 3.062 ( -1.528 0.112 0.657) 1.667 3.219 ( 1.332 -1.074 -1.170) 2.073 3.219 ( 1.332 -1.074 1.170) 2.073 3.346 ( -4.365 -2.237 -1.004) 5.006 3.346 ( -4.365 -2.237 1.004) 5.006 4.252 ( 5.591 3.871 -0.253) 6.805 4.252 ( 5.591 3.871 0.253) 6.805 4.473 ( -3.672 3.400 -0.396) 5.020 4.473 ( -3.672 3.400 0.396) 5.020 6.657 ( 1.450 0.134 -0.297) 1.486 6.657 ( 1.450 0.134 0.297) 1.486 6.720 ( -1.047 0.151 -0.327) 1.108 6.720 ( -1.047 0.151 0.327) 1.108 7.115 ( 0.075 1.555 -1.322) 2.042 7.115 ( 0.075 1.555 1.322) 2.042 7.194 ( -0.709 -2.469 -0.288) 2.585 7.194 ( -0.709 -2.469 0.288) 2.585 7.699 ( 0.239 2.533 -0.771) 2.659 7.699 ( 0.239 2.533 0.771) 2.659 7.779 ( -0.920 -2.135 -0.350) 2.351 7.779 ( -0.920 -2.135 0.350) 2.351 8.400 ( 2.947 6.468 -0.487) 7.125 8.400 ( 2.947 6.468 0.487) 7.125 8.612 ( -1.354 -4.143 -1.149) 4.507 8.612 ( -1.354 -4.143 1.149) 4.507 9.182 ( 2.345 1.741 -0.320) 2.939 9.182 ( 2.345 1.741 0.320) 2.939 9.359 ( -4.317 0.632 -0.496) 4.391 9.359 ( -4.317 0.632 0.496) 4.391 10.071 ( 2.397 -0.712 -0.518) 2.553 10.071 ( 2.397 -0.712 0.518) 2.553 10.157 ( -1.158 -0.761 -0.532) 1.484 10.157 ( -1.158 -0.761 0.532) 1.484 ======================= Grid point 324 (105/105) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 0.000 6.200 0.000) 6.200 1.939 ( 0.000 6.200 0.000) 6.200 2.046 ( -0.000 -3.297 0.000) 3.297 2.046 ( 0.000 -3.297 0.000) 3.297 2.222 ( -0.000 0.894 -0.000) 0.894 2.222 ( 0.000 0.894 0.000) 0.894 2.240 ( 0.000 -0.054 -0.000) 0.054 2.240 ( -0.000 -0.054 0.000) 0.054 2.571 ( -0.000 0.465 -0.000) 0.465 2.571 ( 0.000 0.465 0.000) 0.465 2.575 ( 0.000 -0.173 -0.000) 0.173 2.575 ( 0.000 -0.173 0.000) 0.173 3.010 ( -0.000 -0.065 0.000) 0.065 3.010 ( 0.000 -0.065 0.000) 0.065 3.017 ( -0.000 -0.959 0.000) 0.959 3.017 ( 0.000 -0.959 -0.000) 0.959 3.263 ( -0.000 -1.311 0.000) 1.311 3.263 ( 0.001 -1.311 -0.000) 1.311 3.265 ( -0.001 -1.562 -0.000) 1.562 3.265 ( 0.000 -1.562 0.000) 1.562 4.361 ( -0.000 4.815 0.000) 4.815 4.361 ( 0.000 4.815 -0.000) 4.815 4.387 ( -0.000 2.309 0.000) 2.309 4.387 ( 0.000 2.309 0.000) 2.309 6.686 ( -0.000 0.743 -0.000) 0.743 6.686 ( 0.000 0.743 0.000) 0.743 6.696 ( -0.000 -0.424 0.000) 0.424 6.696 ( 0.000 -0.424 0.000) 0.424 7.116 ( 0.000 2.817 0.000) 2.817 7.116 ( 0.000 2.817 0.000) 2.817 7.185 ( 0.000 -4.025 0.000) 4.025 7.185 ( 0.000 -4.025 0.000) 4.025 7.702 ( -0.000 3.607 0.000) 3.607 7.702 ( 0.000 3.607 0.000) 3.607 7.768 ( -0.000 -2.932 0.000) 2.932 7.768 ( 0.000 -2.932 0.000) 2.932 8.440 ( -0.000 8.562 0.000) 8.562 8.440 ( 0.000 8.562 0.000) 8.562 8.591 ( -0.000 -6.294 0.000) 6.294 8.591 ( 0.000 -6.294 0.000) 6.294 9.230 ( -0.000 4.081 -0.000) 4.081 9.230 ( 0.000 4.081 -0.000) 4.081 9.288 ( -0.000 -1.814 0.000) 1.814 9.288 ( 0.000 -1.814 0.000) 1.814 10.111 ( -0.000 0.234 0.000) 0.234 10.111 ( -0.000 0.234 0.000) 0.234 10.131 ( 0.000 -1.583 0.000) 1.583 10.131 ( 0.000 -1.583 0.000) 1.583 =================== 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 3/19968 10.0 1433.707 1280.023 1173.170 0.000 0.000 -0.000 3/19968 20.0 128.632 174.900 132.568 0.000 0.000 -0.000 3/19968 30.0 43.891 67.844 46.649 0.000 0.000 0.000 3/19968 40.0 24.666 39.869 26.616 0.000 0.000 0.000 3/19968 50.0 16.940 27.899 18.415 0.000 0.000 0.000 3/19968 60.0 12.820 21.289 13.952 0.000 0.000 0.000 3/19968 70.0 10.264 17.117 11.144 0.000 0.000 0.000 3/19968 80.0 8.531 14.272 9.227 0.000 0.000 0.000 3/19968 90.0 7.286 12.225 7.848 0.000 0.000 0.000 3/19968 100.0 6.352 10.692 6.816 0.000 0.000 0.000 3/19968 110.0 5.630 9.506 6.019 0.000 0.000 0.000 3/19968 120.0 5.055 8.563 5.388 0.000 0.000 0.000 3/19968 130.0 4.588 7.795 4.877 0.000 0.000 0.000 3/19968 140.0 4.201 7.159 4.456 0.000 0.000 0.000 3/19968 150.0 3.875 6.622 4.103 0.000 0.000 0.000 3/19968 160.0 3.597 6.163 3.802 0.000 0.000 0.000 3/19968 170.0 3.358 5.767 3.544 0.000 0.000 0.000 3/19968 180.0 3.149 5.420 3.320 0.000 0.000 0.000 3/19968 190.0 2.965 5.113 3.123 0.000 0.000 0.000 3/19968 200.0 2.802 4.841 2.949 0.000 0.000 0.000 3/19968 210.0 2.657 4.597 2.793 0.000 0.000 0.000 3/19968 220.0 2.526 4.378 2.654 0.000 0.000 0.000 3/19968 230.0 2.408 4.179 2.528 0.000 0.000 0.000 3/19968 240.0 2.300 3.997 2.414 0.000 0.000 0.000 3/19968 250.0 2.202 3.831 2.310 0.000 0.000 0.000 3/19968 260.0 2.113 3.679 2.215 0.000 0.000 0.000 3/19968 270.0 2.030 3.539 2.128 0.000 0.000 0.000 3/19968 280.0 1.954 3.409 2.047 0.000 0.000 0.000 3/19968 290.0 1.883 3.288 1.973 0.000 0.000 0.000 3/19968 300.0 1.818 3.176 1.904 0.000 0.000 0.000 3/19968 310.0 1.756 3.072 1.839 0.000 0.000 0.000 3/19968 320.0 1.699 2.974 1.779 0.000 0.000 0.000 3/19968 330.0 1.646 2.882 1.723 0.000 0.000 0.000 3/19968 340.0 1.596 2.796 1.670 0.000 0.000 0.000 3/19968 350.0 1.549 2.715 1.620 0.000 0.000 0.000 3/19968 360.0 1.504 2.638 1.574 0.000 0.000 0.000 3/19968 370.0 1.463 2.566 1.530 0.000 0.000 0.000 3/19968 380.0 1.423 2.498 1.488 0.000 0.000 0.000 3/19968 390.0 1.386 2.433 1.449 0.000 0.000 0.000 3/19968 400.0 1.350 2.372 1.412 0.000 0.000 0.000 3/19968 410.0 1.316 2.313 1.376 0.000 0.000 0.000 3/19968 420.0 1.284 2.258 1.343 0.000 0.000 0.000 3/19968 430.0 1.254 2.205 1.311 0.000 0.000 0.000 3/19968 440.0 1.225 2.154 1.280 0.000 0.000 0.000 3/19968 450.0 1.197 2.106 1.251 0.000 0.000 0.000 3/19968 460.0 1.171 2.060 1.223 0.000 0.000 0.000 3/19968 470.0 1.145 2.016 1.197 0.000 0.000 0.000 3/19968 480.0 1.121 1.974 1.171 0.000 0.000 0.000 3/19968 490.0 1.098 1.933 1.147 0.000 0.000 0.000 3/19968 500.0 1.076 1.895 1.124 0.000 0.000 0.000 3/19968 510.0 1.054 1.857 1.101 0.000 0.000 0.000 3/19968 520.0 1.034 1.821 1.080 0.000 0.000 0.000 3/19968 530.0 1.014 1.787 1.059 0.000 0.000 0.000 3/19968 540.0 0.995 1.754 1.039 0.000 0.000 0.000 3/19968 550.0 0.976 1.722 1.020 0.000 0.000 0.000 3/19968 560.0 0.959 1.691 1.002 0.000 0.000 0.000 3/19968 570.0 0.942 1.661 0.984 0.000 0.000 0.000 3/19968 580.0 0.925 1.632 0.967 0.000 0.000 0.000 3/19968 590.0 0.910 1.605 0.950 0.000 0.000 0.000 3/19968 600.0 0.894 1.578 0.934 0.000 0.000 0.000 3/19968 610.0 0.879 1.552 0.918 0.000 0.000 0.000 3/19968 620.0 0.865 1.527 0.904 0.000 0.000 0.000 3/19968 630.0 0.851 1.503 0.889 0.000 0.000 0.000 3/19968 640.0 0.838 1.479 0.875 0.000 0.000 0.000 3/19968 650.0 0.825 1.456 0.861 0.000 0.000 0.000 3/19968 660.0 0.812 1.434 0.848 0.000 0.000 0.000 3/19968 670.0 0.800 1.413 0.835 0.000 0.000 0.000 3/19968 680.0 0.788 1.392 0.823 0.000 0.000 0.000 3/19968 690.0 0.777 1.372 0.811 0.000 0.000 0.000 3/19968 700.0 0.766 1.352 0.799 0.000 0.000 0.000 3/19968 710.0 0.755 1.333 0.788 0.000 0.000 0.000 3/19968 720.0 0.744 1.315 0.777 0.000 0.000 0.000 3/19968 730.0 0.734 1.297 0.766 0.000 0.000 0.000 3/19968 740.0 0.724 1.279 0.756 0.000 0.000 0.000 3/19968 750.0 0.714 1.262 0.746 0.000 0.000 0.000 3/19968 760.0 0.705 1.245 0.736 0.000 0.000 0.000 3/19968 770.0 0.696 1.229 0.726 0.000 0.000 0.000 3/19968 780.0 0.687 1.213 0.717 0.000 0.000 0.000 3/19968 790.0 0.678 1.198 0.708 0.000 0.000 0.000 3/19968 800.0 0.669 1.183 0.699 0.000 0.000 0.000 3/19968 810.0 0.661 1.168 0.690 0.000 0.000 0.000 3/19968 820.0 0.653 1.154 0.682 0.000 0.000 0.000 3/19968 830.0 0.645 1.140 0.673 0.000 0.000 0.000 3/19968 840.0 0.637 1.127 0.665 0.000 0.000 0.000 3/19968 850.0 0.630 1.113 0.657 0.000 0.000 0.000 3/19968 860.0 0.622 1.101 0.650 0.000 0.000 0.000 3/19968 870.0 0.615 1.088 0.642 0.000 0.000 0.000 3/19968 880.0 0.608 1.076 0.635 0.000 0.000 0.000 3/19968 890.0 0.601 1.063 0.628 0.000 0.000 0.000 3/19968 900.0 0.595 1.052 0.621 0.000 0.000 0.000 3/19968 910.0 0.588 1.040 0.614 0.000 0.000 0.000 3/19968 920.0 0.582 1.029 0.607 0.000 0.000 0.000 3/19968 930.0 0.575 1.018 0.601 0.000 0.000 0.000 3/19968 940.0 0.569 1.007 0.594 0.000 0.000 0.000 3/19968 950.0 0.563 0.996 0.588 0.000 0.000 0.000 3/19968 960.0 0.557 0.986 0.582 0.000 0.000 0.000 3/19968 970.0 0.552 0.976 0.576 0.000 0.000 0.000 3/19968 980.0 0.546 0.966 0.570 0.000 0.000 0.000 3/19968 990.0 0.540 0.956 0.564 0.000 0.000 0.000 3/19968 1000.0 0.535 0.947 0.558 0.000 0.000 0.000 3/19968 Thermal conductivity related properties were written into "kappa-m4138.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:07:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|