----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:51:48]------------------------- 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: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.171879085000000 -7.885618580000002 0.000000000000000 b 2.171879085000000 7.885618580000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.296668499999999 Atomic positions (fractional): *1 Se 0.62360891923282 0.37639108076718 0.05362868025510 78.960 2 Se 0.37639108076718 0.62360891923282 0.94637131974490 78.960 3 Se 0.37639108076718 0.62360891923282 0.55362868025510 78.960 *4 Se 0.93587249432873 0.06412750567127 0.25000000000000 78.960 5 Se 0.06412750567127 0.93587249432873 0.75000000000000 78.960 6 Se 0.62360891923282 0.37639108076718 0.44637131974490 78.960 *7 Cd 0.53726925821741 0.46273074178259 0.25000000000000 112.411 8 Cd 0.46273074178259 0.53726925821741 0.75000000000000 112.411 *9 Cs 0.74498122014491 0.25501877985509 0.75000000000000 132.905 10 Cs 0.25501877985509 0.74498122014491 0.25000000000000 132.905 *11 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 12 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.343758169999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.771237160000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.296668499999999 Atomic positions (fractional): *1 Se 0.00000000000000 0.37639108076718 0.05362868025510 78.960 > 1 2 Se 0.50000000000000 0.12360891923282 0.94637131974490 78.960 > 2 3 Se 0.50000000000000 0.12360891923282 0.55362868025510 78.960 > 3 *4 Se 0.00000000000000 0.06412750567127 0.25000000000000 78.960 > 4 5 Se 0.50000000000000 0.43587249432873 0.75000000000000 78.960 > 5 6 Se 0.00000000000000 0.37639108076718 0.44637131974490 78.960 > 6 7 Se 0.50000000000000 0.87639108076718 0.05362868025510 78.960 > 1 8 Se 0.00000000000000 0.62360891923282 0.94637131974490 78.960 > 2 9 Se 0.00000000000000 0.62360891923282 0.55362868025510 78.960 > 3 10 Se 0.50000000000000 0.56412750567127 0.25000000000000 78.960 > 4 11 Se 0.00000000000000 0.93587249432873 0.75000000000000 78.960 > 5 12 Se 0.50000000000000 0.87639108076718 0.44637131974490 78.960 > 6 *13 Cd 0.00000000000000 0.46273074178259 0.25000000000000 112.411 > 7 14 Cd 0.50000000000000 0.03726925821741 0.75000000000000 112.411 > 8 15 Cd 0.50000000000000 0.96273074178259 0.25000000000000 112.411 > 7 16 Cd 0.00000000000000 0.53726925821741 0.75000000000000 112.411 > 8 *17 Cs 0.00000000000000 0.25501877985509 0.75000000000000 132.905 > 9 18 Cs 0.50000000000000 0.24498122014491 0.25000000000000 132.905 > 10 19 Cs 0.50000000000000 0.75501877985509 0.75000000000000 132.905 > 9 20 Cs 0.00000000000000 0.74498122014491 0.25000000000000 132.905 > 10 *21 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 11 22 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 12 23 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 11 24 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.031274509999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.771237160000004 0.000000000000000 c 0.000000000000000 0.000000000000000 22.593336999999998 Atomic positions (fractional): *1 Se 0.00000000000000 0.37639108076718 0.02681434012755 78.960 > 1 2 Se 0.33333333333333 0.37639108076718 0.02681434012755 78.960 > 1 3 Se 0.66666666666667 0.37639108076718 0.02681434012755 78.960 > 1 4 Se 0.00000000000000 0.37639108076718 0.52681434012755 78.960 > 1 5 Se 0.33333333333333 0.37639108076718 0.52681434012755 78.960 > 1 6 Se 0.66666666666667 0.37639108076718 0.52681434012755 78.960 > 1 7 Se 0.16666666666667 0.12360891923282 0.47318565987245 78.960 > 2 8 Se 0.50000000000000 0.12360891923282 0.47318565987245 78.960 > 2 9 Se 0.83333333333333 0.12360891923282 0.47318565987245 78.960 > 2 10 Se 0.16666666666667 0.12360891923282 0.97318565987245 78.960 > 2 11 Se 0.50000000000000 0.12360891923282 0.97318565987245 78.960 > 2 12 Se 0.83333333333333 0.12360891923282 0.97318565987245 78.960 > 2 13 Se 0.16666666666667 0.12360891923282 0.27681434012755 78.960 > 3 14 Se 0.50000000000000 0.12360891923282 0.27681434012755 78.960 > 3 15 Se 0.83333333333333 0.12360891923282 0.27681434012755 78.960 > 3 16 Se 0.16666666666667 0.12360891923282 0.77681434012755 78.960 > 3 17 Se 0.50000000000000 0.12360891923282 0.77681434012755 78.960 > 3 18 Se 0.83333333333333 0.12360891923282 0.77681434012755 78.960 > 3 *19 Se 0.00000000000000 0.06412750567127 0.12500000000000 78.960 > 4 20 Se 0.33333333333333 0.06412750567127 0.12500000000000 78.960 > 4 21 Se 0.66666666666667 0.06412750567127 0.12500000000000 78.960 > 4 22 Se 0.00000000000000 0.06412750567127 0.62500000000000 78.960 > 4 23 Se 0.33333333333333 0.06412750567127 0.62500000000000 78.960 > 4 24 Se 0.66666666666667 0.06412750567127 0.62500000000000 78.960 > 4 25 Se 0.16666666666667 0.43587249432873 0.37500000000000 78.960 > 5 26 Se 0.50000000000000 0.43587249432873 0.37500000000000 78.960 > 5 27 Se 0.83333333333333 0.43587249432873 0.37500000000000 78.960 > 5 28 Se 0.16666666666667 0.43587249432873 0.87500000000000 78.960 > 5 29 Se 0.50000000000000 0.43587249432873 0.87500000000000 78.960 > 5 30 Se 0.83333333333333 0.43587249432873 0.87500000000000 78.960 > 5 31 Se 0.00000000000000 0.37639108076718 0.22318565987245 78.960 > 6 32 Se 0.33333333333333 0.37639108076718 0.22318565987245 78.960 > 6 33 Se 0.66666666666667 0.37639108076718 0.22318565987245 78.960 > 6 34 Se 0.00000000000000 0.37639108076718 0.72318565987245 78.960 > 6 35 Se 0.33333333333333 0.37639108076718 0.72318565987245 78.960 > 6 36 Se 0.66666666666667 0.37639108076718 0.72318565987245 78.960 > 6 37 Se 0.16666666666667 0.87639108076718 0.02681434012755 78.960 > 1 38 Se 0.50000000000000 0.87639108076718 0.02681434012755 78.960 > 1 39 Se 0.83333333333333 0.87639108076718 0.02681434012755 78.960 > 1 40 Se 0.16666666666667 0.87639108076718 0.52681434012755 78.960 > 1 41 Se 0.50000000000000 0.87639108076718 0.52681434012755 78.960 > 1 42 Se 0.83333333333333 0.87639108076718 0.52681434012755 78.960 > 1 43 Se 0.00000000000000 0.62360891923282 0.47318565987245 78.960 > 2 44 Se 0.33333333333333 0.62360891923282 0.47318565987245 78.960 > 2 45 Se 0.66666666666667 0.62360891923282 0.47318565987245 78.960 > 2 46 Se 0.00000000000000 0.62360891923282 0.97318565987245 78.960 > 2 47 Se 0.33333333333333 0.62360891923282 0.97318565987245 78.960 > 2 48 Se 0.66666666666667 0.62360891923282 0.97318565987245 78.960 > 2 49 Se 0.00000000000000 0.62360891923282 0.27681434012755 78.960 > 3 50 Se 0.33333333333333 0.62360891923282 0.27681434012755 78.960 > 3 51 Se 0.66666666666667 0.62360891923282 0.27681434012755 78.960 > 3 52 Se 0.00000000000000 0.62360891923282 0.77681434012755 78.960 > 3 53 Se 0.33333333333333 0.62360891923282 0.77681434012755 78.960 > 3 54 Se 0.66666666666667 0.62360891923282 0.77681434012755 78.960 > 3 55 Se 0.16666666666667 0.56412750567127 0.12500000000000 78.960 > 4 56 Se 0.50000000000000 0.56412750567127 0.12500000000000 78.960 > 4 57 Se 0.83333333333333 0.56412750567127 0.12500000000000 78.960 > 4 58 Se 0.16666666666667 0.56412750567127 0.62500000000000 78.960 > 4 59 Se 0.50000000000000 0.56412750567127 0.62500000000000 78.960 > 4 60 Se 0.83333333333333 0.56412750567127 0.62500000000000 78.960 > 4 61 Se 0.00000000000000 0.93587249432873 0.37500000000000 78.960 > 5 62 Se 0.33333333333333 0.93587249432873 0.37500000000000 78.960 > 5 63 Se 0.66666666666667 0.93587249432873 0.37500000000000 78.960 > 5 64 Se 0.00000000000000 0.93587249432873 0.87500000000000 78.960 > 5 65 Se 0.33333333333333 0.93587249432873 0.87500000000000 78.960 > 5 66 Se 0.66666666666667 0.93587249432873 0.87500000000000 78.960 > 5 67 Se 0.16666666666667 0.87639108076718 0.22318565987245 78.960 > 6 68 Se 0.50000000000000 0.87639108076718 0.22318565987245 78.960 > 6 69 Se 0.83333333333333 0.87639108076718 0.22318565987245 78.960 > 6 70 Se 0.16666666666667 0.87639108076718 0.72318565987245 78.960 > 6 71 Se 0.50000000000000 0.87639108076718 0.72318565987245 78.960 > 6 72 Se 0.83333333333333 0.87639108076718 0.72318565987245 78.960 > 6 *73 Cd 0.00000000000000 0.46273074178259 0.12500000000000 112.411 > 7 74 Cd 0.33333333333333 0.46273074178259 0.12500000000000 112.411 > 7 75 Cd 0.66666666666667 0.46273074178259 0.12500000000000 112.411 > 7 76 Cd 0.00000000000000 0.46273074178259 0.62500000000000 112.411 > 7 77 Cd 0.33333333333333 0.46273074178259 0.62500000000000 112.411 > 7 78 Cd 0.66666666666667 0.46273074178259 0.62500000000000 112.411 > 7 79 Cd 0.16666666666667 0.03726925821741 0.37500000000000 112.411 > 8 80 Cd 0.50000000000000 0.03726925821741 0.37500000000000 112.411 > 8 81 Cd 0.83333333333333 0.03726925821741 0.37500000000000 112.411 > 8 82 Cd 0.16666666666667 0.03726925821741 0.87500000000000 112.411 > 8 83 Cd 0.50000000000000 0.03726925821741 0.87500000000000 112.411 > 8 84 Cd 0.83333333333333 0.03726925821741 0.87500000000000 112.411 > 8 85 Cd 0.16666666666667 0.96273074178259 0.12500000000000 112.411 > 7 86 Cd 0.50000000000000 0.96273074178259 0.12500000000000 112.411 > 7 87 Cd 0.83333333333333 0.96273074178259 0.12500000000000 112.411 > 7 88 Cd 0.16666666666667 0.96273074178259 0.62500000000000 112.411 > 7 89 Cd 0.50000000000000 0.96273074178259 0.62500000000000 112.411 > 7 90 Cd 0.83333333333333 0.96273074178259 0.62500000000000 112.411 > 7 91 Cd 0.00000000000000 0.53726925821741 0.37500000000000 112.411 > 8 92 Cd 0.33333333333333 0.53726925821741 0.37500000000000 112.411 > 8 93 Cd 0.66666666666667 0.53726925821741 0.37500000000000 112.411 > 8 94 Cd 0.00000000000000 0.53726925821741 0.87500000000000 112.411 > 8 95 Cd 0.33333333333333 0.53726925821741 0.87500000000000 112.411 > 8 96 Cd 0.66666666666667 0.53726925821741 0.87500000000000 112.411 > 8 *97 Cs 0.00000000000000 0.25501877985509 0.37500000000000 132.905 > 9 98 Cs 0.33333333333333 0.25501877985509 0.37500000000000 132.905 > 9 99 Cs 0.66666666666667 0.25501877985509 0.37500000000000 132.905 > 9 100 Cs 0.00000000000000 0.25501877985509 0.87500000000000 132.905 > 9 101 Cs 0.33333333333333 0.25501877985509 0.87500000000000 132.905 > 9 102 Cs 0.66666666666667 0.25501877985509 0.87500000000000 132.905 > 9 103 Cs 0.16666666666667 0.24498122014491 0.12500000000000 132.905 > 10 104 Cs 0.50000000000000 0.24498122014491 0.12500000000000 132.905 > 10 105 Cs 0.83333333333333 0.24498122014491 0.12500000000000 132.905 > 10 106 Cs 0.16666666666667 0.24498122014491 0.62500000000000 132.905 > 10 107 Cs 0.50000000000000 0.24498122014491 0.62500000000000 132.905 > 10 108 Cs 0.83333333333333 0.24498122014491 0.62500000000000 132.905 > 10 109 Cs 0.16666666666667 0.75501877985509 0.37500000000000 132.905 > 9 110 Cs 0.50000000000000 0.75501877985509 0.37500000000000 132.905 > 9 111 Cs 0.83333333333333 0.75501877985509 0.37500000000000 132.905 > 9 112 Cs 0.16666666666667 0.75501877985509 0.87500000000000 132.905 > 9 113 Cs 0.50000000000000 0.75501877985509 0.87500000000000 132.905 > 9 114 Cs 0.83333333333333 0.75501877985509 0.87500000000000 132.905 > 9 115 Cs 0.00000000000000 0.74498122014491 0.12500000000000 132.905 > 10 116 Cs 0.33333333333333 0.74498122014491 0.12500000000000 132.905 > 10 117 Cs 0.66666666666667 0.74498122014491 0.12500000000000 132.905 > 10 118 Cs 0.00000000000000 0.74498122014491 0.62500000000000 132.905 > 10 119 Cs 0.33333333333333 0.74498122014491 0.62500000000000 132.905 > 10 120 Cs 0.66666666666667 0.74498122014491 0.62500000000000 132.905 > 10 *121 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 11 122 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 11 123 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 11 124 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 11 125 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 11 126 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 11 127 Pr 0.00000000000000 0.00000000000000 0.25000000000000 140.908 > 12 128 Pr 0.33333333333333 0.00000000000000 0.25000000000000 140.908 > 12 129 Pr 0.66666666666667 0.00000000000000 0.25000000000000 140.908 > 12 130 Pr 0.00000000000000 0.00000000000000 0.75000000000000 140.908 > 12 131 Pr 0.33333333333333 0.00000000000000 0.75000000000000 140.908 > 12 132 Pr 0.66666666666667 0.00000000000000 0.75000000000000 140.908 > 12 133 Pr 0.16666666666667 0.50000000000000 0.00000000000000 140.908 > 11 134 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 11 135 Pr 0.83333333333333 0.50000000000000 0.00000000000000 140.908 > 11 136 Pr 0.16666666666667 0.50000000000000 0.50000000000000 140.908 > 11 137 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 11 138 Pr 0.83333333333333 0.50000000000000 0.50000000000000 140.908 > 11 139 Pr 0.16666666666667 0.50000000000000 0.25000000000000 140.908 > 12 140 Pr 0.50000000000000 0.50000000000000 0.25000000000000 140.908 > 12 141 Pr 0.83333333333333 0.50000000000000 0.25000000000000 140.908 > 12 142 Pr 0.16666666666667 0.50000000000000 0.75000000000000 140.908 > 12 143 Pr 0.50000000000000 0.50000000000000 0.75000000000000 140.908 > 12 144 Pr 0.83333333333333 0.50000000000000 0.75000000000000 140.908 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8664932 0.0000000 0.0000000 0.0000000 4.6238505 0.0000000 0.0000000 0.0000000 6.6593698 -------------------------- Born effective charges -------------------------- 1 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 0.0877155 0.0000000 0.2106093 -2.2298904 2 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 0.0877155 0.0000000 0.2106093 -2.2298904 3 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 -0.0877155 0.0000000 -0.2106093 -2.2298904 4 Se -2.3249142 0.0000000 0.0000000 0.0000000 -1.2033792 0.0000000 0.0000000 0.0000000 -3.4936302 5 Se -2.3249142 0.0000000 0.0000000 0.0000000 -1.2033792 0.0000000 0.0000000 0.0000000 -3.4936302 6 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 -0.0877155 0.0000000 -0.2106093 -2.2298904 7 Cd 1.9286668 0.0000000 0.0000000 0.0000000 0.8331107 0.0000000 0.0000000 0.0000000 1.9161287 8 Cd 1.9286668 0.0000000 0.0000000 0.0000000 0.8331107 0.0000000 0.0000000 0.0000000 1.9161287 9 Cs 1.2010332 0.0000000 0.0000000 0.0000000 1.8962614 0.0000000 0.0000000 0.0000000 1.3342057 10 Cs 1.2010332 0.0000000 0.0000000 0.0000000 1.8962614 0.0000000 0.0000000 0.0000000 1.3342057 11 Pr 5.0986178 0.0000000 0.0000000 0.0000000 1.7604695 -0.3143802 0.0000000 -0.4424868 4.7030767 12 Pr 5.0986178 0.0000000 0.0000000 0.0000000 1.7604695 0.3143802 0.0000000 0.4424868 4.7030767 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 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: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 240 - Time: 1.623 Solver_block: 200 / 240 - Time: 1.702 Solver_block: 240 / 240 - Time: 0.775 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.170 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 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: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:52:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:52:10]------------------------- 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): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.171879085000000 -7.885618580000002 0.000000000000000 b 2.171879085000000 7.885618580000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.296668499999999 Atomic positions (fractional): 1 Se 0.62360891923282 0.37639108076718 0.05362868025510 78.960 2 Se 0.37639108076718 0.62360891923282 0.94637131974490 78.960 3 Se 0.37639108076718 0.62360891923282 0.55362868025510 78.960 4 Se 0.93587249432873 0.06412750567127 0.25000000000000 78.960 5 Se 0.06412750567127 0.93587249432873 0.75000000000000 78.960 6 Se 0.62360891923282 0.37639108076718 0.44637131974490 78.960 7 Cd 0.53726925821741 0.46273074178259 0.25000000000000 112.411 8 Cd 0.46273074178259 0.53726925821741 0.75000000000000 112.411 9 Cs 0.74498122014491 0.25501877985509 0.75000000000000 132.905 10 Cs 0.25501877985509 0.74498122014491 0.25000000000000 132.905 11 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 12 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.031274509999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.771237160000004 0.000000000000000 c 0.000000000000000 0.000000000000000 22.593336999999998 Atomic positions (fractional): 1 Se 0.00000000000000 0.37639108076718 0.02681434012755 78.960 > 1 2 Se 0.33333333333333 0.37639108076718 0.02681434012755 78.960 > 1 3 Se 0.66666666666667 0.37639108076718 0.02681434012755 78.960 > 1 4 Se 0.00000000000000 0.37639108076718 0.52681434012755 78.960 > 1 5 Se 0.33333333333333 0.37639108076718 0.52681434012755 78.960 > 1 6 Se 0.66666666666667 0.37639108076718 0.52681434012755 78.960 > 1 7 Se 0.16666666666667 0.12360891923282 0.47318565987245 78.960 > 7 8 Se 0.50000000000000 0.12360891923282 0.47318565987245 78.960 > 7 9 Se 0.83333333333333 0.12360891923282 0.47318565987245 78.960 > 7 10 Se 0.16666666666667 0.12360891923282 0.97318565987245 78.960 > 7 11 Se 0.50000000000000 0.12360891923282 0.97318565987245 78.960 > 7 12 Se 0.83333333333333 0.12360891923282 0.97318565987245 78.960 > 7 13 Se 0.16666666666667 0.12360891923282 0.27681434012755 78.960 > 13 14 Se 0.50000000000000 0.12360891923282 0.27681434012755 78.960 > 13 15 Se 0.83333333333333 0.12360891923282 0.27681434012755 78.960 > 13 16 Se 0.16666666666667 0.12360891923282 0.77681434012755 78.960 > 13 17 Se 0.50000000000000 0.12360891923282 0.77681434012755 78.960 > 13 18 Se 0.83333333333333 0.12360891923282 0.77681434012755 78.960 > 13 19 Se 0.00000000000000 0.06412750567127 0.12500000000000 78.960 > 19 20 Se 0.33333333333333 0.06412750567127 0.12500000000000 78.960 > 19 21 Se 0.66666666666667 0.06412750567127 0.12500000000000 78.960 > 19 22 Se 0.00000000000000 0.06412750567127 0.62500000000000 78.960 > 19 23 Se 0.33333333333333 0.06412750567127 0.62500000000000 78.960 > 19 24 Se 0.66666666666667 0.06412750567127 0.62500000000000 78.960 > 19 25 Se 0.16666666666667 0.43587249432873 0.37500000000000 78.960 > 25 26 Se 0.50000000000000 0.43587249432873 0.37500000000000 78.960 > 25 27 Se 0.83333333333333 0.43587249432873 0.37500000000000 78.960 > 25 28 Se 0.16666666666667 0.43587249432873 0.87500000000000 78.960 > 25 29 Se 0.50000000000000 0.43587249432873 0.87500000000000 78.960 > 25 30 Se 0.83333333333333 0.43587249432873 0.87500000000000 78.960 > 25 31 Se 0.00000000000000 0.37639108076718 0.22318565987245 78.960 > 31 32 Se 0.33333333333333 0.37639108076718 0.22318565987245 78.960 > 31 33 Se 0.66666666666667 0.37639108076718 0.22318565987245 78.960 > 31 34 Se 0.00000000000000 0.37639108076718 0.72318565987245 78.960 > 31 35 Se 0.33333333333333 0.37639108076718 0.72318565987245 78.960 > 31 36 Se 0.66666666666667 0.37639108076718 0.72318565987245 78.960 > 31 37 Se 0.16666666666667 0.87639108076718 0.02681434012755 78.960 > 1 38 Se 0.50000000000000 0.87639108076718 0.02681434012755 78.960 > 1 39 Se 0.83333333333333 0.87639108076718 0.02681434012755 78.960 > 1 40 Se 0.16666666666667 0.87639108076718 0.52681434012755 78.960 > 1 41 Se 0.50000000000000 0.87639108076718 0.52681434012755 78.960 > 1 42 Se 0.83333333333333 0.87639108076718 0.52681434012755 78.960 > 1 43 Se 0.00000000000000 0.62360891923282 0.47318565987245 78.960 > 7 44 Se 0.33333333333333 0.62360891923282 0.47318565987245 78.960 > 7 45 Se 0.66666666666667 0.62360891923282 0.47318565987245 78.960 > 7 46 Se 0.00000000000000 0.62360891923282 0.97318565987245 78.960 > 7 47 Se 0.33333333333333 0.62360891923282 0.97318565987245 78.960 > 7 48 Se 0.66666666666667 0.62360891923282 0.97318565987245 78.960 > 7 49 Se 0.00000000000000 0.62360891923282 0.27681434012755 78.960 > 13 50 Se 0.33333333333333 0.62360891923282 0.27681434012755 78.960 > 13 51 Se 0.66666666666667 0.62360891923282 0.27681434012755 78.960 > 13 52 Se 0.00000000000000 0.62360891923282 0.77681434012755 78.960 > 13 53 Se 0.33333333333333 0.62360891923282 0.77681434012755 78.960 > 13 54 Se 0.66666666666667 0.62360891923282 0.77681434012755 78.960 > 13 55 Se 0.16666666666667 0.56412750567127 0.12500000000000 78.960 > 19 56 Se 0.50000000000000 0.56412750567127 0.12500000000000 78.960 > 19 57 Se 0.83333333333333 0.56412750567127 0.12500000000000 78.960 > 19 58 Se 0.16666666666667 0.56412750567127 0.62500000000000 78.960 > 19 59 Se 0.50000000000000 0.56412750567127 0.62500000000000 78.960 > 19 60 Se 0.83333333333333 0.56412750567127 0.62500000000000 78.960 > 19 61 Se 0.00000000000000 0.93587249432873 0.37500000000000 78.960 > 25 62 Se 0.33333333333333 0.93587249432873 0.37500000000000 78.960 > 25 63 Se 0.66666666666667 0.93587249432873 0.37500000000000 78.960 > 25 64 Se 0.00000000000000 0.93587249432873 0.87500000000000 78.960 > 25 65 Se 0.33333333333333 0.93587249432873 0.87500000000000 78.960 > 25 66 Se 0.66666666666667 0.93587249432873 0.87500000000000 78.960 > 25 67 Se 0.16666666666667 0.87639108076718 0.22318565987245 78.960 > 31 68 Se 0.50000000000000 0.87639108076718 0.22318565987245 78.960 > 31 69 Se 0.83333333333333 0.87639108076718 0.22318565987245 78.960 > 31 70 Se 0.16666666666667 0.87639108076718 0.72318565987245 78.960 > 31 71 Se 0.50000000000000 0.87639108076718 0.72318565987245 78.960 > 31 72 Se 0.83333333333333 0.87639108076718 0.72318565987245 78.960 > 31 73 Cd 0.00000000000000 0.46273074178259 0.12500000000000 112.411 > 73 74 Cd 0.33333333333333 0.46273074178259 0.12500000000000 112.411 > 73 75 Cd 0.66666666666667 0.46273074178259 0.12500000000000 112.411 > 73 76 Cd 0.00000000000000 0.46273074178259 0.62500000000000 112.411 > 73 77 Cd 0.33333333333333 0.46273074178259 0.62500000000000 112.411 > 73 78 Cd 0.66666666666667 0.46273074178259 0.62500000000000 112.411 > 73 79 Cd 0.16666666666667 0.03726925821741 0.37500000000000 112.411 > 79 80 Cd 0.50000000000000 0.03726925821741 0.37500000000000 112.411 > 79 81 Cd 0.83333333333333 0.03726925821741 0.37500000000000 112.411 > 79 82 Cd 0.16666666666667 0.03726925821741 0.87500000000000 112.411 > 79 83 Cd 0.50000000000000 0.03726925821741 0.87500000000000 112.411 > 79 84 Cd 0.83333333333333 0.03726925821741 0.87500000000000 112.411 > 79 85 Cd 0.16666666666667 0.96273074178259 0.12500000000000 112.411 > 73 86 Cd 0.50000000000000 0.96273074178259 0.12500000000000 112.411 > 73 87 Cd 0.83333333333333 0.96273074178259 0.12500000000000 112.411 > 73 88 Cd 0.16666666666667 0.96273074178259 0.62500000000000 112.411 > 73 89 Cd 0.50000000000000 0.96273074178259 0.62500000000000 112.411 > 73 90 Cd 0.83333333333333 0.96273074178259 0.62500000000000 112.411 > 73 91 Cd 0.00000000000000 0.53726925821741 0.37500000000000 112.411 > 79 92 Cd 0.33333333333333 0.53726925821741 0.37500000000000 112.411 > 79 93 Cd 0.66666666666667 0.53726925821741 0.37500000000000 112.411 > 79 94 Cd 0.00000000000000 0.53726925821741 0.87500000000000 112.411 > 79 95 Cd 0.33333333333333 0.53726925821741 0.87500000000000 112.411 > 79 96 Cd 0.66666666666667 0.53726925821741 0.87500000000000 112.411 > 79 97 Cs 0.00000000000000 0.25501877985509 0.37500000000000 132.905 > 97 98 Cs 0.33333333333333 0.25501877985509 0.37500000000000 132.905 > 97 99 Cs 0.66666666666667 0.25501877985509 0.37500000000000 132.905 > 97 100 Cs 0.00000000000000 0.25501877985509 0.87500000000000 132.905 > 97 101 Cs 0.33333333333333 0.25501877985509 0.87500000000000 132.905 > 97 102 Cs 0.66666666666667 0.25501877985509 0.87500000000000 132.905 > 97 103 Cs 0.16666666666667 0.24498122014491 0.12500000000000 132.905 > 103 104 Cs 0.50000000000000 0.24498122014491 0.12500000000000 132.905 > 103 105 Cs 0.83333333333333 0.24498122014491 0.12500000000000 132.905 > 103 106 Cs 0.16666666666667 0.24498122014491 0.62500000000000 132.905 > 103 107 Cs 0.50000000000000 0.24498122014491 0.62500000000000 132.905 > 103 108 Cs 0.83333333333333 0.24498122014491 0.62500000000000 132.905 > 103 109 Cs 0.16666666666667 0.75501877985509 0.37500000000000 132.905 > 97 110 Cs 0.50000000000000 0.75501877985509 0.37500000000000 132.905 > 97 111 Cs 0.83333333333333 0.75501877985509 0.37500000000000 132.905 > 97 112 Cs 0.16666666666667 0.75501877985509 0.87500000000000 132.905 > 97 113 Cs 0.50000000000000 0.75501877985509 0.87500000000000 132.905 > 97 114 Cs 0.83333333333333 0.75501877985509 0.87500000000000 132.905 > 97 115 Cs 0.00000000000000 0.74498122014491 0.12500000000000 132.905 > 103 116 Cs 0.33333333333333 0.74498122014491 0.12500000000000 132.905 > 103 117 Cs 0.66666666666667 0.74498122014491 0.12500000000000 132.905 > 103 118 Cs 0.00000000000000 0.74498122014491 0.62500000000000 132.905 > 103 119 Cs 0.33333333333333 0.74498122014491 0.62500000000000 132.905 > 103 120 Cs 0.66666666666667 0.74498122014491 0.62500000000000 132.905 > 103 121 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 121 122 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 121 123 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 121 124 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 121 125 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 121 126 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 121 127 Pr 0.00000000000000 0.00000000000000 0.25000000000000 140.908 > 127 128 Pr 0.33333333333333 0.00000000000000 0.25000000000000 140.908 > 127 129 Pr 0.66666666666667 0.00000000000000 0.25000000000000 140.908 > 127 130 Pr 0.00000000000000 0.00000000000000 0.75000000000000 140.908 > 127 131 Pr 0.33333333333333 0.00000000000000 0.75000000000000 140.908 > 127 132 Pr 0.66666666666667 0.00000000000000 0.75000000000000 140.908 > 127 133 Pr 0.16666666666667 0.50000000000000 0.00000000000000 140.908 > 121 134 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 121 135 Pr 0.83333333333333 0.50000000000000 0.00000000000000 140.908 > 121 136 Pr 0.16666666666667 0.50000000000000 0.50000000000000 140.908 > 121 137 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 121 138 Pr 0.83333333333333 0.50000000000000 0.50000000000000 140.908 > 121 139 Pr 0.16666666666667 0.50000000000000 0.25000000000000 140.908 > 127 140 Pr 0.50000000000000 0.50000000000000 0.25000000000000 140.908 > 127 141 Pr 0.83333333333333 0.50000000000000 0.25000000000000 140.908 > 127 142 Pr 0.16666666666667 0.50000000000000 0.75000000000000 140.908 > 127 143 Pr 0.50000000000000 0.50000000000000 0.75000000000000 140.908 > 127 144 Pr 0.83333333333333 0.50000000000000 0.75000000000000 140.908 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8664932 0.0000000 0.0000000 0.0000000 4.6238505 0.0000000 0.0000000 0.0000000 6.6593698 -------------------------- Born effective charges -------------------------- 1 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 0.0877155 0.0000000 0.2106093 -2.2298904 2 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 0.0877155 0.0000000 0.2106093 -2.2298904 3 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 -0.0877155 0.0000000 -0.2106093 -2.2298904 4 Se -2.3249142 0.0000000 0.0000000 0.0000000 -1.2033792 0.0000000 0.0000000 0.0000000 -3.4936302 5 Se -2.3249142 0.0000000 0.0000000 0.0000000 -1.2033792 0.0000000 0.0000000 0.0000000 -3.4936302 6 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 -0.0877155 0.0000000 -0.2106093 -2.2298904 7 Cd 1.9286668 0.0000000 0.0000000 0.0000000 0.8331107 0.0000000 0.0000000 0.0000000 1.9161287 8 Cd 1.9286668 0.0000000 0.0000000 0.0000000 0.8331107 0.0000000 0.0000000 0.0000000 1.9161287 9 Cs 1.2010332 0.0000000 0.0000000 0.0000000 1.8962614 0.0000000 0.0000000 0.0000000 1.3342057 10 Cs 1.2010332 0.0000000 0.0000000 0.0000000 1.8962614 0.0000000 0.0000000 0.0000000 1.3342057 11 Pr 5.0986178 0.0000000 0.0000000 0.0000000 1.7604695 -0.3143802 0.0000000 -0.4424868 4.7030767 12 Pr 5.0986178 0.0000000 0.0000000 0.0000000 1.7604695 0.3143802 0.0000000 0.4424868 4.7030767 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zyz) 0.00000000 (zyz) 0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:52:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:52:30]------------------------- 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): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.171879085000000 -7.885618580000002 0.000000000000000 b 2.171879085000000 7.885618580000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.296668499999999 Atomic positions (fractional): 1 Se 0.62360891923282 0.37639108076718 0.05362868025510 78.960 2 Se 0.37639108076718 0.62360891923282 0.94637131974490 78.960 3 Se 0.37639108076718 0.62360891923282 0.55362868025510 78.960 4 Se 0.93587249432873 0.06412750567127 0.25000000000000 78.960 5 Se 0.06412750567127 0.93587249432873 0.75000000000000 78.960 6 Se 0.62360891923282 0.37639108076718 0.44637131974490 78.960 7 Cd 0.53726925821741 0.46273074178259 0.25000000000000 112.411 8 Cd 0.46273074178259 0.53726925821741 0.75000000000000 112.411 9 Cs 0.74498122014491 0.25501877985509 0.75000000000000 132.905 10 Cs 0.25501877985509 0.74498122014491 0.25000000000000 132.905 11 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 12 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.031274509999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.771237160000004 0.000000000000000 c 0.000000000000000 0.000000000000000 22.593336999999998 Atomic positions (fractional): 1 Se 0.00000000000000 0.37639108076718 0.02681434012755 78.960 > 1 2 Se 0.33333333333333 0.37639108076718 0.02681434012755 78.960 > 1 3 Se 0.66666666666667 0.37639108076718 0.02681434012755 78.960 > 1 4 Se 0.00000000000000 0.37639108076718 0.52681434012755 78.960 > 1 5 Se 0.33333333333333 0.37639108076718 0.52681434012755 78.960 > 1 6 Se 0.66666666666667 0.37639108076718 0.52681434012755 78.960 > 1 7 Se 0.16666666666667 0.12360891923282 0.47318565987245 78.960 > 7 8 Se 0.50000000000000 0.12360891923282 0.47318565987245 78.960 > 7 9 Se 0.83333333333333 0.12360891923282 0.47318565987245 78.960 > 7 10 Se 0.16666666666667 0.12360891923282 0.97318565987245 78.960 > 7 11 Se 0.50000000000000 0.12360891923282 0.97318565987245 78.960 > 7 12 Se 0.83333333333333 0.12360891923282 0.97318565987245 78.960 > 7 13 Se 0.16666666666667 0.12360891923282 0.27681434012755 78.960 > 13 14 Se 0.50000000000000 0.12360891923282 0.27681434012755 78.960 > 13 15 Se 0.83333333333333 0.12360891923282 0.27681434012755 78.960 > 13 16 Se 0.16666666666667 0.12360891923282 0.77681434012755 78.960 > 13 17 Se 0.50000000000000 0.12360891923282 0.77681434012755 78.960 > 13 18 Se 0.83333333333333 0.12360891923282 0.77681434012755 78.960 > 13 19 Se 0.00000000000000 0.06412750567127 0.12500000000000 78.960 > 19 20 Se 0.33333333333333 0.06412750567127 0.12500000000000 78.960 > 19 21 Se 0.66666666666667 0.06412750567127 0.12500000000000 78.960 > 19 22 Se 0.00000000000000 0.06412750567127 0.62500000000000 78.960 > 19 23 Se 0.33333333333333 0.06412750567127 0.62500000000000 78.960 > 19 24 Se 0.66666666666667 0.06412750567127 0.62500000000000 78.960 > 19 25 Se 0.16666666666667 0.43587249432873 0.37500000000000 78.960 > 25 26 Se 0.50000000000000 0.43587249432873 0.37500000000000 78.960 > 25 27 Se 0.83333333333333 0.43587249432873 0.37500000000000 78.960 > 25 28 Se 0.16666666666667 0.43587249432873 0.87500000000000 78.960 > 25 29 Se 0.50000000000000 0.43587249432873 0.87500000000000 78.960 > 25 30 Se 0.83333333333333 0.43587249432873 0.87500000000000 78.960 > 25 31 Se 0.00000000000000 0.37639108076718 0.22318565987245 78.960 > 31 32 Se 0.33333333333333 0.37639108076718 0.22318565987245 78.960 > 31 33 Se 0.66666666666667 0.37639108076718 0.22318565987245 78.960 > 31 34 Se 0.00000000000000 0.37639108076718 0.72318565987245 78.960 > 31 35 Se 0.33333333333333 0.37639108076718 0.72318565987245 78.960 > 31 36 Se 0.66666666666667 0.37639108076718 0.72318565987245 78.960 > 31 37 Se 0.16666666666667 0.87639108076718 0.02681434012755 78.960 > 1 38 Se 0.50000000000000 0.87639108076718 0.02681434012755 78.960 > 1 39 Se 0.83333333333333 0.87639108076718 0.02681434012755 78.960 > 1 40 Se 0.16666666666667 0.87639108076718 0.52681434012755 78.960 > 1 41 Se 0.50000000000000 0.87639108076718 0.52681434012755 78.960 > 1 42 Se 0.83333333333333 0.87639108076718 0.52681434012755 78.960 > 1 43 Se 0.00000000000000 0.62360891923282 0.47318565987245 78.960 > 7 44 Se 0.33333333333333 0.62360891923282 0.47318565987245 78.960 > 7 45 Se 0.66666666666667 0.62360891923282 0.47318565987245 78.960 > 7 46 Se 0.00000000000000 0.62360891923282 0.97318565987245 78.960 > 7 47 Se 0.33333333333333 0.62360891923282 0.97318565987245 78.960 > 7 48 Se 0.66666666666667 0.62360891923282 0.97318565987245 78.960 > 7 49 Se 0.00000000000000 0.62360891923282 0.27681434012755 78.960 > 13 50 Se 0.33333333333333 0.62360891923282 0.27681434012755 78.960 > 13 51 Se 0.66666666666667 0.62360891923282 0.27681434012755 78.960 > 13 52 Se 0.00000000000000 0.62360891923282 0.77681434012755 78.960 > 13 53 Se 0.33333333333333 0.62360891923282 0.77681434012755 78.960 > 13 54 Se 0.66666666666667 0.62360891923282 0.77681434012755 78.960 > 13 55 Se 0.16666666666667 0.56412750567127 0.12500000000000 78.960 > 19 56 Se 0.50000000000000 0.56412750567127 0.12500000000000 78.960 > 19 57 Se 0.83333333333333 0.56412750567127 0.12500000000000 78.960 > 19 58 Se 0.16666666666667 0.56412750567127 0.62500000000000 78.960 > 19 59 Se 0.50000000000000 0.56412750567127 0.62500000000000 78.960 > 19 60 Se 0.83333333333333 0.56412750567127 0.62500000000000 78.960 > 19 61 Se 0.00000000000000 0.93587249432873 0.37500000000000 78.960 > 25 62 Se 0.33333333333333 0.93587249432873 0.37500000000000 78.960 > 25 63 Se 0.66666666666667 0.93587249432873 0.37500000000000 78.960 > 25 64 Se 0.00000000000000 0.93587249432873 0.87500000000000 78.960 > 25 65 Se 0.33333333333333 0.93587249432873 0.87500000000000 78.960 > 25 66 Se 0.66666666666667 0.93587249432873 0.87500000000000 78.960 > 25 67 Se 0.16666666666667 0.87639108076718 0.22318565987245 78.960 > 31 68 Se 0.50000000000000 0.87639108076718 0.22318565987245 78.960 > 31 69 Se 0.83333333333333 0.87639108076718 0.22318565987245 78.960 > 31 70 Se 0.16666666666667 0.87639108076718 0.72318565987245 78.960 > 31 71 Se 0.50000000000000 0.87639108076718 0.72318565987245 78.960 > 31 72 Se 0.83333333333333 0.87639108076718 0.72318565987245 78.960 > 31 73 Cd 0.00000000000000 0.46273074178259 0.12500000000000 112.411 > 73 74 Cd 0.33333333333333 0.46273074178259 0.12500000000000 112.411 > 73 75 Cd 0.66666666666667 0.46273074178259 0.12500000000000 112.411 > 73 76 Cd 0.00000000000000 0.46273074178259 0.62500000000000 112.411 > 73 77 Cd 0.33333333333333 0.46273074178259 0.62500000000000 112.411 > 73 78 Cd 0.66666666666667 0.46273074178259 0.62500000000000 112.411 > 73 79 Cd 0.16666666666667 0.03726925821741 0.37500000000000 112.411 > 79 80 Cd 0.50000000000000 0.03726925821741 0.37500000000000 112.411 > 79 81 Cd 0.83333333333333 0.03726925821741 0.37500000000000 112.411 > 79 82 Cd 0.16666666666667 0.03726925821741 0.87500000000000 112.411 > 79 83 Cd 0.50000000000000 0.03726925821741 0.87500000000000 112.411 > 79 84 Cd 0.83333333333333 0.03726925821741 0.87500000000000 112.411 > 79 85 Cd 0.16666666666667 0.96273074178259 0.12500000000000 112.411 > 73 86 Cd 0.50000000000000 0.96273074178259 0.12500000000000 112.411 > 73 87 Cd 0.83333333333333 0.96273074178259 0.12500000000000 112.411 > 73 88 Cd 0.16666666666667 0.96273074178259 0.62500000000000 112.411 > 73 89 Cd 0.50000000000000 0.96273074178259 0.62500000000000 112.411 > 73 90 Cd 0.83333333333333 0.96273074178259 0.62500000000000 112.411 > 73 91 Cd 0.00000000000000 0.53726925821741 0.37500000000000 112.411 > 79 92 Cd 0.33333333333333 0.53726925821741 0.37500000000000 112.411 > 79 93 Cd 0.66666666666667 0.53726925821741 0.37500000000000 112.411 > 79 94 Cd 0.00000000000000 0.53726925821741 0.87500000000000 112.411 > 79 95 Cd 0.33333333333333 0.53726925821741 0.87500000000000 112.411 > 79 96 Cd 0.66666666666667 0.53726925821741 0.87500000000000 112.411 > 79 97 Cs 0.00000000000000 0.25501877985509 0.37500000000000 132.905 > 97 98 Cs 0.33333333333333 0.25501877985509 0.37500000000000 132.905 > 97 99 Cs 0.66666666666667 0.25501877985509 0.37500000000000 132.905 > 97 100 Cs 0.00000000000000 0.25501877985509 0.87500000000000 132.905 > 97 101 Cs 0.33333333333333 0.25501877985509 0.87500000000000 132.905 > 97 102 Cs 0.66666666666667 0.25501877985509 0.87500000000000 132.905 > 97 103 Cs 0.16666666666667 0.24498122014491 0.12500000000000 132.905 > 103 104 Cs 0.50000000000000 0.24498122014491 0.12500000000000 132.905 > 103 105 Cs 0.83333333333333 0.24498122014491 0.12500000000000 132.905 > 103 106 Cs 0.16666666666667 0.24498122014491 0.62500000000000 132.905 > 103 107 Cs 0.50000000000000 0.24498122014491 0.62500000000000 132.905 > 103 108 Cs 0.83333333333333 0.24498122014491 0.62500000000000 132.905 > 103 109 Cs 0.16666666666667 0.75501877985509 0.37500000000000 132.905 > 97 110 Cs 0.50000000000000 0.75501877985509 0.37500000000000 132.905 > 97 111 Cs 0.83333333333333 0.75501877985509 0.37500000000000 132.905 > 97 112 Cs 0.16666666666667 0.75501877985509 0.87500000000000 132.905 > 97 113 Cs 0.50000000000000 0.75501877985509 0.87500000000000 132.905 > 97 114 Cs 0.83333333333333 0.75501877985509 0.87500000000000 132.905 > 97 115 Cs 0.00000000000000 0.74498122014491 0.12500000000000 132.905 > 103 116 Cs 0.33333333333333 0.74498122014491 0.12500000000000 132.905 > 103 117 Cs 0.66666666666667 0.74498122014491 0.12500000000000 132.905 > 103 118 Cs 0.00000000000000 0.74498122014491 0.62500000000000 132.905 > 103 119 Cs 0.33333333333333 0.74498122014491 0.62500000000000 132.905 > 103 120 Cs 0.66666666666667 0.74498122014491 0.62500000000000 132.905 > 103 121 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 121 122 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 121 123 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 121 124 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 121 125 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 121 126 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 121 127 Pr 0.00000000000000 0.00000000000000 0.25000000000000 140.908 > 127 128 Pr 0.33333333333333 0.00000000000000 0.25000000000000 140.908 > 127 129 Pr 0.66666666666667 0.00000000000000 0.25000000000000 140.908 > 127 130 Pr 0.00000000000000 0.00000000000000 0.75000000000000 140.908 > 127 131 Pr 0.33333333333333 0.00000000000000 0.75000000000000 140.908 > 127 132 Pr 0.66666666666667 0.00000000000000 0.75000000000000 140.908 > 127 133 Pr 0.16666666666667 0.50000000000000 0.00000000000000 140.908 > 121 134 Pr 0.50000000000000 0.50000000000000 0.00000000000000 140.908 > 121 135 Pr 0.83333333333333 0.50000000000000 0.00000000000000 140.908 > 121 136 Pr 0.16666666666667 0.50000000000000 0.50000000000000 140.908 > 121 137 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 121 138 Pr 0.83333333333333 0.50000000000000 0.50000000000000 140.908 > 121 139 Pr 0.16666666666667 0.50000000000000 0.25000000000000 140.908 > 127 140 Pr 0.50000000000000 0.50000000000000 0.25000000000000 140.908 > 127 141 Pr 0.83333333333333 0.50000000000000 0.25000000000000 140.908 > 127 142 Pr 0.16666666666667 0.50000000000000 0.75000000000000 140.908 > 127 143 Pr 0.50000000000000 0.50000000000000 0.75000000000000 140.908 > 127 144 Pr 0.83333333333333 0.50000000000000 0.75000000000000 140.908 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8664932 0.0000000 0.0000000 0.0000000 4.6238505 0.0000000 0.0000000 0.0000000 6.6593698 -------------------------- Born effective charges -------------------------- 1 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 0.0877155 0.0000000 0.2106093 -2.2298904 2 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 0.0877155 0.0000000 0.2106093 -2.2298904 3 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 -0.0877155 0.0000000 -0.2106093 -2.2298904 4 Se -2.3249142 0.0000000 0.0000000 0.0000000 -1.2033792 0.0000000 0.0000000 0.0000000 -3.4936302 5 Se -2.3249142 0.0000000 0.0000000 0.0000000 -1.2033792 0.0000000 0.0000000 0.0000000 -3.4936302 6 Se -2.9517018 0.0000000 0.0000000 0.0000000 -1.6432312 -0.0877155 0.0000000 -0.2106093 -2.2298904 7 Cd 1.9286668 0.0000000 0.0000000 0.0000000 0.8331107 0.0000000 0.0000000 0.0000000 1.9161287 8 Cd 1.9286668 0.0000000 0.0000000 0.0000000 0.8331107 0.0000000 0.0000000 0.0000000 1.9161287 9 Cs 1.2010332 0.0000000 0.0000000 0.0000000 1.8962614 0.0000000 0.0000000 0.0000000 1.3342057 10 Cs 1.2010332 0.0000000 0.0000000 0.0000000 1.8962614 0.0000000 0.0000000 0.0000000 1.3342057 11 Pr 5.0986178 0.0000000 0.0000000 0.0000000 1.7604695 -0.3143802 0.0000000 -0.4424868 4.7030767 12 Pr 5.0986178 0.0000000 0.0000000 0.0000000 1.7604695 0.3143802 0.0000000 0.4424868 4.7030767 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zyz) 0.00000000 (zyz) 0.00000000 (zzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 4 ] 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: 0.57, Number of G-points: 303, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/129) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/129) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 17.022 0.546 0.000) 17.031 0.361 ( 17.955 -0.637 0.000) 17.966 0.603 ( 28.143 -6.478 0.000) 28.880 0.820 ( 4.809 0.349 0.000) 4.821 1.106 ( -4.933 2.295 0.000) 5.441 1.208 ( 4.162 -0.079 0.000) 4.162 1.286 ( 4.564 -1.304 0.000) 4.747 1.487 ( 0.805 -0.987 0.000) 1.273 1.588 ( 3.915 1.093 0.000) 4.065 1.593 ( 9.413 0.072 0.000) 9.413 1.782 ( -1.805 0.413 0.000) 1.851 1.922 ( 1.684 2.347 0.000) 2.889 2.008 ( -2.729 -1.163 0.000) 2.967 2.053 ( 2.854 0.094 0.000) 2.855 2.055 ( -1.153 -1.179 0.000) 1.649 2.190 ( 8.247 -0.087 0.000) 8.247 2.627 ( -1.272 0.242 0.000) 1.294 3.174 ( -2.583 -0.244 0.000) 2.594 3.530 ( 0.233 -0.055 0.000) 0.239 3.540 ( 8.452 -0.046 0.000) 8.453 3.612 ( 4.662 -0.053 0.000) 4.663 3.857 ( -1.072 0.130 0.000) 1.080 3.865 ( -1.148 0.058 0.000) 1.150 4.102 ( -2.455 -0.085 0.000) 2.456 4.344 ( -2.308 -0.113 0.000) 2.311 4.383 ( 2.326 5.905 0.000) 6.347 4.533 ( -5.477 -0.637 0.000) 5.514 4.627 ( -0.609 -0.240 0.000) 0.654 4.639 ( 1.615 -0.219 0.000) 1.629 4.821 ( 1.750 1.629 0.000) 2.391 4.926 ( -0.609 0.245 0.000) 0.657 5.225 ( -1.986 0.200 0.000) 1.996 5.475 ( 7.324 28.750 0.000) 29.668 5.812 ( -8.047 -15.104 0.000) 17.114 5.946 ( 0.515 2.405 0.000) 2.460 5.981 ( -1.460 -2.374 0.000) 2.787 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 16.249 2.302 0.000) 16.411 0.669 ( 12.480 -1.090 0.000) 12.527 0.948 ( 8.910 0.863 0.000) 8.952 1.010 ( -3.037 2.598 0.000) 3.996 1.094 ( 17.435 -4.749 0.000) 18.070 1.350 ( 11.594 0.754 0.000) 11.619 1.415 ( 7.636 -3.785 0.000) 8.523 1.517 ( 1.677 -1.298 0.000) 2.121 1.661 ( 4.173 3.889 0.000) 5.704 1.722 ( 2.737 0.322 0.000) 2.756 1.748 ( -1.596 0.849 0.000) 1.807 1.893 ( -1.483 4.900 0.000) 5.120 1.974 ( -2.365 -2.940 0.000) 3.773 2.079 ( 3.126 -2.079 0.000) 3.754 2.202 ( 13.430 0.094 0.000) 13.431 2.388 ( 11.737 -0.049 0.000) 11.737 2.589 ( -2.551 0.319 0.000) 2.571 3.133 ( -1.541 -0.534 0.000) 1.631 3.526 ( -1.131 -0.246 0.000) 1.157 3.712 ( 5.104 -0.424 0.000) 5.122 3.720 ( 7.928 -0.159 0.000) 7.930 3.830 ( -1.502 0.103 0.000) 1.506 3.847 ( 0.752 0.169 0.000) 0.771 4.050 ( -2.546 -0.102 0.000) 2.548 4.288 ( -3.259 -0.122 0.000) 3.261 4.341 ( -8.655 2.724 0.000) 9.074 4.423 ( -1.680 -0.625 0.000) 1.793 4.620 ( 0.208 -0.127 0.000) 0.244 4.688 ( 3.142 -0.204 0.000) 3.149 4.862 ( 2.648 0.491 0.000) 2.694 4.911 ( -0.656 0.339 0.000) 0.739 5.167 ( -3.837 0.475 0.000) 3.867 5.457 ( 2.642 14.108 0.000) 14.353 5.711 ( -8.031 -6.059 0.000) 10.061 5.919 ( -2.311 0.595 0.000) 2.386 5.985 ( 1.049 -0.431 0.000) 1.135 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 3.433 -0.516 0.000) 3.472 0.918 ( 14.070 4.529 0.000) 14.781 0.950 ( -1.314 2.041 0.000) 2.428 1.172 ( 12.505 -0.204 0.000) 12.507 1.326 ( 8.624 0.916 0.000) 8.673 1.530 ( 6.136 -3.896 0.000) 7.268 1.565 ( 2.976 -0.926 0.000) 3.117 1.631 ( 4.866 -0.806 0.000) 4.932 1.668 ( -1.341 8.594 0.000) 8.698 1.708 ( 2.331 2.160 0.000) 3.178 1.718 ( -1.864 -0.050 0.000) 1.865 1.873 ( 0.616 -0.500 0.000) 0.793 2.006 ( 5.742 -6.505 0.000) 8.676 2.172 ( 4.874 -2.249 0.000) 5.368 2.520 ( 17.252 0.147 0.000) 17.253 2.524 ( -3.424 0.114 0.000) 3.426 2.612 ( 10.665 -0.313 0.000) 10.670 3.123 ( 0.011 -0.543 0.000) 0.543 3.480 ( -3.797 -0.421 0.000) 3.821 3.762 ( -0.771 -0.125 0.000) 0.781 3.794 ( 2.697 -0.519 0.000) 2.746 3.805 ( -1.011 -0.043 0.000) 1.012 3.953 ( 7.287 0.147 0.000) 7.288 4.027 ( 0.610 -0.137 0.000) 0.626 4.099 ( -13.624 -0.414 0.000) 13.630 4.233 ( -2.303 -0.058 0.000) 2.303 4.432 ( 1.714 0.965 0.000) 1.967 4.644 ( 2.323 0.247 0.000) 2.336 4.746 ( 2.287 -0.177 0.000) 2.294 4.899 ( -0.549 0.250 0.000) 0.603 4.903 ( 1.769 0.296 0.000) 1.793 5.077 ( -5.051 0.591 0.000) 5.085 5.425 ( -0.168 7.774 0.000) 7.776 5.581 ( -7.369 -2.079 0.000) 7.657 5.866 ( -2.939 -0.610 0.000) 3.001 6.013 ( 1.835 0.931 0.000) 2.058 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.197 0.267 0.000) 0.332 0.926 ( -0.986 0.213 0.000) 1.009 1.114 ( 8.683 6.727 0.000) 10.984 1.358 ( 5.294 -0.326 0.000) 5.304 1.443 ( 3.658 5.531 0.000) 6.631 1.538 ( -3.461 4.999 0.000) 6.080 1.621 ( 0.956 4.118 0.000) 4.227 1.668 ( 4.702 -2.110 0.000) 5.153 1.669 ( 8.328 -0.403 0.000) 8.338 1.677 ( -2.236 -0.524 0.000) 2.297 1.776 ( 0.942 -4.556 0.000) 4.652 1.875 ( -2.174 -5.225 0.000) 5.659 2.233 ( 11.373 -3.743 0.000) 11.973 2.276 ( 4.549 -1.595 0.000) 4.821 2.424 ( -6.363 -0.242 0.000) 6.368 2.779 ( 6.268 -0.644 0.000) 6.301 2.838 ( 14.032 0.052 0.000) 14.033 3.132 ( 0.493 -0.177 0.000) 0.524 3.399 ( -4.306 -0.378 0.000) 4.322 3.769 ( 2.242 0.010 0.000) 2.242 3.770 ( -7.674 -0.708 0.000) 7.706 3.789 ( -0.815 -0.031 0.000) 0.816 3.908 ( -3.392 -0.056 0.000) 3.392 4.058 ( 3.344 0.053 0.000) 3.344 4.092 ( 6.183 -0.220 0.000) 6.187 4.205 ( -0.639 -0.082 0.000) 0.644 4.474 ( 2.825 0.532 0.000) 2.874 4.705 ( 3.975 0.363 0.000) 3.992 4.763 ( -0.837 -0.247 0.000) 0.873 4.885 ( -0.821 0.086 0.000) 0.826 4.929 ( 1.319 0.163 0.000) 1.329 4.976 ( -5.012 0.459 0.000) 5.033 5.358 ( -4.586 1.812 0.000) 4.931 5.467 ( -3.990 1.939 0.000) 4.436 5.818 ( -2.352 -0.771 0.000) 2.475 6.040 ( 1.415 1.123 0.000) 1.806 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.127 0.176 0.000) 0.217 0.901 ( -1.554 -0.414 0.000) 1.608 1.148 ( -1.039 6.128 0.000) 6.216 1.394 ( -0.220 0.072 0.000) 0.231 1.421 ( 0.911 4.364 0.000) 4.457 1.491 ( -1.009 3.512 0.000) 3.655 1.645 ( -1.308 -0.535 0.000) 1.414 1.680 ( 5.486 3.187 0.000) 6.344 1.731 ( 0.521 -1.460 0.000) 1.550 1.817 ( 1.210 -4.058 0.000) 4.234 1.855 ( -2.666 -5.732 0.000) 6.321 1.869 ( 11.092 -0.095 0.000) 11.092 2.283 ( -8.328 -0.454 0.000) 8.341 2.349 ( 2.377 -0.683 0.000) 2.473 2.416 ( 5.763 -1.467 0.000) 5.947 2.863 ( 2.418 -0.604 0.000) 2.492 3.030 ( 5.996 -0.037 0.000) 5.996 3.138 ( 0.117 0.159 0.000) 0.197 3.335 ( -2.355 -0.184 0.000) 2.362 3.616 ( -6.333 -0.765 0.000) 6.380 3.772 ( -0.690 0.050 0.000) 0.692 3.860 ( 6.831 0.104 0.000) 6.832 3.892 ( 0.029 0.371 0.000) 0.372 4.075 ( -1.628 -0.023 0.000) 1.628 4.203 ( 0.160 -0.105 0.000) 0.191 4.252 ( 9.675 -0.066 0.000) 9.675 4.512 ( -0.014 -0.081 0.000) 0.082 4.726 ( -1.834 -0.103 0.000) 1.837 4.773 ( 2.488 0.137 0.000) 2.491 4.867 ( -0.879 -0.012 0.000) 0.879 4.886 ( -4.027 0.272 0.000) 4.036 4.975 ( 4.187 0.196 0.000) 4.192 5.233 ( -7.483 -0.422 0.000) 7.494 5.408 ( -1.297 2.213 0.000) 2.565 5.787 ( -1.261 -0.490 0.000) 1.353 6.054 ( 0.609 0.709 0.000) 0.935 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 -0.000 0.000) 0.000 0.882 ( 0.000 -0.000 0.000) 0.000 1.103 ( 0.000 -0.000 0.000) 0.000 1.387 ( 0.000 -0.000 0.000) 0.000 1.431 ( 0.000 -0.000 0.000) 0.000 1.464 ( 0.000 -0.000 0.000) 0.000 1.633 ( 0.000 -0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.735 ( -0.000 -0.000 0.000) 0.000 1.840 ( 0.000 -0.000 0.000) 0.000 1.844 ( -0.000 -0.000 0.000) 0.000 2.032 ( 0.000 -0.000 0.000) 0.000 2.150 ( 0.000 -0.000 0.000) 0.000 2.373 ( 0.000 -0.000 0.000) 0.000 2.473 ( 0.000 -0.000 0.000) 0.000 2.887 ( 0.000 -0.000 0.000) 0.000 3.084 ( 0.000 -0.000 0.000) 0.000 3.138 ( 0.000 -0.000 0.000) 0.000 3.313 ( 0.000 -0.000 0.000) 0.000 3.557 ( 0.000 -0.000 0.000) 0.000 3.765 ( 0.000 -0.000 0.000) 0.000 3.892 ( 0.000 -0.000 0.000) 0.000 3.984 ( -0.000 -0.000 0.000) 0.000 4.008 ( 0.000 -0.000 0.000) 0.000 4.206 ( 0.000 -0.000 0.000) 0.000 4.420 ( -0.000 -0.000 0.000) 0.000 4.442 ( 0.000 -0.000 0.000) 0.000 4.719 ( 0.000 -0.000 0.000) 0.000 4.795 ( 0.000 -0.000 0.000) 0.000 4.836 ( 0.000 -0.000 0.000) 0.000 4.858 ( 0.000 -0.000 0.000) 0.000 5.078 ( -0.000 -0.000 0.000) 0.000 5.101 ( 0.000 -0.000 0.000) 0.000 5.390 ( 0.000 -0.000 0.000) 0.000 5.776 ( 0.000 -0.000 0.000) 0.000 6.058 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/129) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 16.648 0.000 0.000) 16.648 0.663 ( 12.580 0.000 0.000) 12.580 0.952 ( 9.117 0.000 0.000) 9.117 1.025 ( -3.779 -0.000 0.000) 3.779 1.065 ( 19.258 0.000 0.000) 19.258 1.361 ( 12.559 0.000 0.000) 12.559 1.387 ( 5.966 0.000 0.000) 5.966 1.509 ( 1.860 0.000 0.000) 1.860 1.683 ( 5.322 0.000 0.000) 5.322 1.723 ( 2.665 0.000 0.000) 2.665 1.753 ( -1.240 -0.000 0.000) 1.240 1.935 ( -3.746 -0.000 0.000) 3.746 1.943 ( -1.706 -0.000 0.000) 1.706 2.067 ( 2.909 0.000 0.000) 2.909 2.203 ( 13.435 0.000 0.000) 13.435 2.388 ( 11.705 0.000 0.000) 11.705 2.590 ( -2.607 -0.000 0.000) 2.607 3.131 ( -1.531 -0.000 0.000) 1.531 3.524 ( -1.163 -0.000 0.000) 1.163 3.710 ( 5.059 0.000 0.000) 5.059 3.720 ( 7.879 0.000 0.000) 7.879 3.830 ( -1.552 -0.000 0.000) 1.552 3.848 ( 0.799 0.000 0.000) 0.799 4.049 ( -2.535 -0.000 0.000) 2.535 4.287 ( -3.229 -0.000 0.000) 3.229 4.357 ( -12.149 -0.000 0.000) 12.149 4.419 ( 0.921 0.000 0.000) 0.921 4.620 ( 0.335 0.000 0.000) 0.335 4.687 ( 3.192 0.000 0.000) 3.192 4.864 ( 2.492 0.000 0.000) 2.492 4.913 ( -0.702 -0.000 0.000) 0.702 5.169 ( -3.844 -0.000 0.000) 3.844 5.559 ( -1.002 -0.000 0.000) 1.002 5.654 ( -6.290 -0.000 0.000) 6.290 5.922 ( -3.081 -0.000 0.000) 3.081 5.983 ( 1.848 0.000 0.000) 1.848 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 3.886 -0.190 0.000) 3.890 0.955 ( 14.651 2.064 0.000) 14.796 0.965 ( -2.262 0.768 0.000) 2.389 1.170 ( 12.329 -0.084 0.000) 12.329 1.330 ( 10.351 0.038 0.000) 10.352 1.502 ( 5.522 -1.348 0.000) 5.684 1.558 ( 3.300 -0.352 0.000) 3.318 1.616 ( 8.487 -1.118 0.000) 8.560 1.718 ( -2.063 -0.019 0.000) 2.063 1.726 ( -1.447 1.873 0.000) 2.367 1.754 ( 0.389 4.795 0.000) 4.811 1.870 ( -3.827 -0.096 0.000) 3.829 1.943 ( 7.183 -4.424 0.000) 8.436 2.154 ( 5.313 -0.949 0.000) 5.397 2.521 ( 17.864 0.056 0.000) 17.864 2.525 ( -4.193 0.040 0.000) 4.193 2.609 ( 10.559 -0.114 0.000) 10.559 3.119 ( 0.144 -0.200 0.000) 0.247 3.477 ( -3.787 -0.155 0.000) 3.790 3.761 ( -0.704 -0.046 0.000) 0.706 3.790 ( 2.819 -0.183 0.000) 2.825 3.805 ( -1.041 -0.016 0.000) 1.041 3.954 ( 7.224 0.054 0.000) 7.224 4.026 ( 0.625 -0.043 0.000) 0.626 4.096 ( -13.890 -0.131 0.000) 13.891 4.232 ( -2.283 -0.021 0.000) 2.283 4.439 ( 1.542 0.326 0.000) 1.576 4.645 ( 2.410 0.093 0.000) 2.412 4.745 ( 2.293 -0.058 0.000) 2.294 4.901 ( -0.632 0.091 0.000) 0.639 4.906 ( 1.674 0.097 0.000) 1.677 5.081 ( -5.130 0.177 0.000) 5.133 5.498 ( -3.846 5.831 0.000) 6.985 5.551 ( -5.063 -3.680 0.000) 6.260 5.862 ( -3.056 -0.206 0.000) 3.063 6.020 ( 1.963 0.324 0.000) 1.990 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.290 0.162 0.000) 0.332 0.927 ( -1.588 0.117 0.000) 1.592 1.175 ( 9.061 4.417 0.000) 10.080 1.355 ( 5.473 -0.187 0.000) 5.476 1.491 ( 6.318 3.418 0.000) 7.183 1.578 ( -1.217 1.636 0.000) 2.039 1.652 ( 1.243 1.445 0.000) 1.906 1.666 ( 8.523 -0.231 0.000) 8.527 1.672 ( -2.359 -0.309 0.000) 2.379 1.676 ( -0.532 4.516 0.000) 4.547 1.734 ( 0.169 -3.279 0.000) 3.283 1.812 ( -3.651 -6.546 0.000) 7.495 2.200 ( 13.003 -2.343 0.000) 13.212 2.262 ( 5.003 -0.948 0.000) 5.092 2.422 ( -6.506 -0.139 0.000) 6.507 2.773 ( 6.219 -0.368 0.000) 6.230 2.838 ( 13.976 0.031 0.000) 13.976 3.130 ( 0.705 -0.102 0.000) 0.713 3.396 ( -4.213 -0.220 0.000) 4.218 3.763 ( -7.926 -0.441 0.000) 7.938 3.769 ( 2.328 0.013 0.000) 2.328 3.788 ( -0.801 -0.025 0.000) 0.801 3.908 ( -2.904 0.010 0.000) 2.904 4.058 ( 3.305 0.030 0.000) 3.305 4.091 ( 6.203 -0.128 0.000) 6.204 4.204 ( -0.661 -0.047 0.000) 0.662 4.478 ( 2.552 0.304 0.000) 2.570 4.708 ( 3.945 0.229 0.000) 3.952 4.761 ( -0.858 -0.144 0.000) 0.870 4.886 ( -0.894 0.050 0.000) 0.895 4.930 ( 1.279 0.080 0.000) 1.282 4.979 ( -5.143 0.220 0.000) 5.147 5.372 ( -6.906 0.863 0.000) 6.959 5.485 ( -2.776 1.332 0.000) 3.079 5.812 ( -2.247 -0.412 0.000) 2.284 6.049 ( 1.260 0.615 0.000) 1.402 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.091 0.159 0.000) 0.183 0.897 ( -1.620 -0.330 0.000) 1.653 1.208 ( -2.890 5.049 0.000) 5.817 1.395 ( -0.117 0.056 0.000) 0.129 1.470 ( -1.514 4.727 0.000) 4.964 1.530 ( -2.106 3.710 0.000) 4.266 1.640 ( -1.138 -0.399 0.000) 1.206 1.701 ( 2.408 -1.296 0.000) 2.735 1.709 ( 1.920 -1.115 0.000) 2.220 1.785 ( 3.857 -1.788 0.000) 4.251 1.796 ( -0.669 -4.798 0.000) 4.844 1.868 ( 11.264 -0.071 0.000) 11.264 2.279 ( -8.318 -0.332 0.000) 8.324 2.342 ( 2.807 -0.501 0.000) 2.851 2.401 ( 6.574 -1.287 0.000) 6.699 2.858 ( 2.701 -0.341 0.000) 2.723 3.030 ( 5.985 -0.025 0.000) 5.985 3.139 ( 0.107 0.059 0.000) 0.122 3.333 ( -2.251 -0.137 0.000) 2.255 3.609 ( -6.125 -0.609 0.000) 6.155 3.773 ( -0.690 0.037 0.000) 0.691 3.861 ( 6.857 0.077 0.000) 6.858 3.896 ( -0.002 0.322 0.000) 0.322 4.075 ( -1.664 -0.017 0.000) 1.664 4.202 ( 0.183 -0.078 0.000) 0.199 4.252 ( 9.825 -0.049 0.000) 9.825 4.511 ( -0.321 -0.065 0.000) 0.327 4.725 ( -1.710 -0.070 0.000) 1.711 4.774 ( 2.378 0.109 0.000) 2.381 4.867 ( -0.896 -0.008 0.000) 0.896 4.888 ( -4.142 0.180 0.000) 4.145 4.977 ( 4.260 0.122 0.000) 4.262 5.230 ( -7.621 -0.220 0.000) 7.624 5.429 ( -2.213 1.555 0.000) 2.704 5.782 ( -1.044 -0.342 0.000) 1.099 6.061 ( 0.292 0.503 0.000) 0.582 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -0.039 0.393 0.000) 0.395 0.880 ( 0.309 -0.390 0.000) 0.497 1.108 ( -3.541 0.857 0.000) 3.643 1.387 ( -0.124 0.010 0.000) 0.125 1.429 ( -2.416 -0.413 0.000) 2.451 1.469 ( -2.086 0.905 0.000) 2.274 1.633 ( 0.345 -0.000 0.000) 0.345 1.709 ( -2.869 -3.473 0.000) 4.505 1.729 ( 0.413 -1.299 0.000) 1.363 1.853 ( 2.671 1.388 0.000) 3.010 1.857 ( 4.491 2.470 0.000) 5.126 2.032 ( -0.362 -0.017 0.000) 0.363 2.150 ( 0.710 0.015 0.000) 0.710 2.373 ( 0.315 0.023 0.000) 0.315 2.471 ( 0.548 -0.419 0.000) 0.690 2.888 ( 0.468 0.269 0.000) 0.539 3.084 ( 0.038 0.002 0.000) 0.038 3.137 ( -0.220 -0.181 0.000) 0.285 3.313 ( 0.089 -0.004 0.000) 0.089 3.557 ( 0.496 -0.053 0.000) 0.499 3.765 ( -0.043 -0.001 0.000) 0.043 3.892 ( -0.248 0.082 0.000) 0.261 3.984 ( -0.550 -0.004 0.000) 0.550 4.008 ( 0.491 0.008 0.000) 0.491 4.206 ( 0.072 -0.004 0.000) 0.072 4.419 ( -1.781 -0.065 0.000) 1.782 4.443 ( 2.033 0.042 0.000) 2.033 4.719 ( -0.033 0.011 0.000) 0.035 4.795 ( -0.031 -0.026 0.000) 0.040 4.836 ( -0.166 0.018 0.000) 0.167 4.858 ( 0.021 0.001 0.000) 0.021 5.078 ( -2.275 -0.079 0.000) 2.276 5.101 ( 2.448 0.080 0.000) 2.450 5.390 ( -1.257 0.011 0.000) 1.257 5.776 ( 0.276 0.001 0.000) 0.276 6.058 ( -0.399 -0.000 0.000) 0.399 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.284 -0.139 0.000) 0.316 0.905 ( 1.590 0.384 0.000) 1.636 1.085 ( -1.342 -5.487 0.000) 5.649 1.379 ( -2.670 -3.360 0.000) 4.291 1.393 ( 0.337 -0.068 0.000) 0.344 1.457 ( -0.142 -2.861 0.000) 2.864 1.644 ( -5.210 -3.430 0.000) 6.237 1.650 ( 1.498 0.526 0.000) 1.588 1.740 ( -0.244 0.397 0.000) 0.466 1.863 ( 0.323 4.456 0.000) 4.468 1.870 ( -10.890 0.092 0.000) 10.891 1.910 ( 2.850 4.514 0.000) 5.339 2.288 ( 8.340 0.454 0.000) 8.352 2.356 ( -1.878 0.695 0.000) 2.003 2.430 ( -4.707 1.168 0.000) 4.850 2.870 ( -2.202 0.770 0.000) 2.333 3.031 ( -6.008 0.039 0.000) 6.008 3.136 ( -0.050 -0.256 0.000) 0.261 3.337 ( 2.476 0.180 0.000) 2.482 3.624 ( 6.561 0.675 0.000) 6.596 3.772 ( 0.692 -0.050 0.000) 0.694 3.859 ( -6.804 -0.103 0.000) 6.805 3.889 ( -0.068 -0.279 0.000) 0.287 4.075 ( 1.585 0.024 0.000) 1.585 4.204 ( -0.131 0.103 0.000) 0.166 4.253 ( -9.499 0.066 0.000) 9.499 4.513 ( -0.330 0.070 0.000) 0.337 4.728 ( 1.989 0.112 0.000) 1.992 4.772 ( -2.610 -0.124 0.000) 2.613 4.868 ( 0.859 0.013 0.000) 0.859 4.883 ( 3.865 -0.301 0.000) 3.877 4.973 ( -4.117 -0.234 0.000) 4.123 5.239 ( 7.473 0.634 0.000) 7.500 5.384 ( 0.097 -2.385 0.000) 2.387 5.792 ( 1.541 0.519 0.000) 1.626 6.047 ( -1.005 -0.738 0.000) 1.247 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.076 -0.290 0.000) 0.299 0.923 ( 0.179 -0.260 0.000) 0.316 1.040 ( -7.862 -7.029 0.000) 10.546 1.362 ( -5.056 0.380 0.000) 5.070 1.380 ( -1.796 -6.069 0.000) 6.329 1.487 ( 1.856 -4.399 0.000) 4.774 1.577 ( -2.435 -4.075 0.000) 4.747 1.674 ( -8.085 0.468 0.000) 8.099 1.683 ( 2.091 0.587 0.000) 2.172 1.695 ( -3.771 2.523 0.000) 4.537 1.826 ( -1.795 4.706 0.000) 5.037 1.921 ( 0.404 3.583 0.000) 3.606 2.275 ( -9.453 3.952 0.000) 10.246 2.294 ( -4.110 1.793 0.000) 4.484 2.426 ( 6.170 0.281 0.000) 6.176 2.786 ( -6.368 0.754 0.000) 6.412 2.837 ( -14.110 -0.058 0.000) 14.110 3.134 ( -0.189 0.205 0.000) 0.279 3.404 ( 4.432 0.433 0.000) 4.453 3.769 ( -2.148 0.007 0.000) 2.148 3.777 ( 7.309 0.704 0.000) 7.343 3.789 ( 0.861 0.019 0.000) 0.861 3.909 ( 4.131 0.212 0.000) 4.136 4.057 ( -3.397 -0.063 0.000) 3.398 4.095 ( -6.159 0.251 0.000) 6.164 4.206 ( 0.609 0.095 0.000) 0.616 4.467 ( -3.228 -0.628 0.000) 3.289 4.701 ( -4.036 -0.361 0.000) 4.052 4.766 ( 0.842 0.282 0.000) 0.888 4.884 ( 0.722 -0.098 0.000) 0.728 4.927 ( -1.392 -0.231 0.000) 1.411 4.970 ( 4.771 -0.678 0.000) 4.818 5.334 ( 1.096 -2.567 0.000) 2.791 5.448 ( 6.038 -1.664 0.000) 6.263 5.828 ( 2.546 1.010 0.000) 2.739 6.027 ( -1.676 -1.414 0.000) 2.193 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -2.644 0.703 0.000) 2.736 0.869 ( -12.460 -4.284 0.000) 13.176 0.924 ( -0.217 -2.684 0.000) 2.693 1.174 ( -12.871 0.236 0.000) 12.873 1.310 ( -6.552 -1.906 0.000) 6.823 1.566 ( -1.426 -6.371 0.000) 6.529 1.577 ( -2.490 1.193 0.000) 2.761 1.580 ( -4.591 1.130 0.000) 4.728 1.614 ( 2.580 -3.466 0.000) 4.321 1.716 ( -7.762 3.205 0.000) 8.398 1.719 ( 1.521 0.058 0.000) 1.522 1.879 ( -3.292 0.482 0.000) 3.327 2.072 ( -6.385 5.781 0.000) 8.614 2.198 ( -4.571 2.510 0.000) 5.215 2.518 ( -16.761 -0.187 0.000) 16.762 2.522 ( 2.663 -0.164 0.000) 2.668 2.616 ( -10.835 0.431 0.000) 10.844 3.130 ( 0.207 0.729 0.000) 0.758 3.485 ( 3.814 0.569 0.000) 3.856 3.763 ( 0.883 0.173 0.000) 0.900 3.801 ( -2.425 0.750 0.000) 2.539 3.806 ( 0.963 0.056 0.000) 0.965 3.951 ( -7.395 -0.203 0.000) 7.398 4.029 ( -0.600 0.233 0.000) 0.643 4.105 ( 13.261 0.760 0.000) 13.283 4.233 ( 2.336 0.079 0.000) 2.337 4.419 ( -2.157 -1.552 0.000) 2.657 4.641 ( -2.181 -0.318 0.000) 2.204 4.748 ( -2.263 0.287 0.000) 2.281 4.895 ( 0.401 -0.345 0.000) 0.529 4.899 ( -1.953 -0.485 0.000) 2.013 5.068 ( 4.739 -1.209 0.000) 4.890 5.338 ( -3.113 -8.221 0.000) 8.791 5.597 ( 8.670 1.000 0.000) 8.727 5.875 ( 2.718 0.993 0.000) 2.894 6.001 ( -1.592 -1.428 0.000) 2.139 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -14.091 -0.459 0.000) 14.098 0.685 ( -12.232 1.829 0.000) 12.368 0.930 ( -7.027 -2.668 0.000) 7.517 0.978 ( -0.197 -3.051 0.000) 3.057 1.149 ( -12.635 4.860 0.000) 13.538 1.354 ( -13.576 1.500 0.000) 13.658 1.456 ( -7.603 3.848 0.000) 8.521 1.534 ( -1.304 1.935 0.000) 2.334 1.610 ( -2.279 -5.110 0.000) 5.595 1.717 ( -2.939 -0.568 0.000) 2.994 1.733 ( 2.939 -2.087 0.000) 3.605 1.840 ( -0.969 -4.850 0.000) 4.945 2.003 ( 0.781 2.453 0.000) 2.575 2.103 ( -3.765 2.138 0.000) 4.329 2.201 ( -13.420 -0.161 0.000) 13.421 2.389 ( -11.816 0.122 0.000) 11.816 2.584 ( 2.397 -0.555 0.000) 2.461 3.141 ( 1.562 0.887 0.000) 1.796 3.529 ( 1.042 0.424 0.000) 1.125 3.719 ( -5.214 0.865 0.000) 5.285 3.723 ( -8.069 0.267 0.000) 8.074 3.828 ( 1.374 -0.172 0.000) 1.385 3.845 ( -0.622 -0.295 0.000) 0.688 4.052 ( 2.592 0.245 0.000) 2.604 4.290 ( 3.341 0.208 0.000) 3.347 4.304 ( 3.113 -4.001 0.000) 5.069 4.428 ( 4.653 0.078 0.000) 4.654 4.622 ( 0.152 0.246 0.000) 0.289 4.691 ( -2.997 0.420 0.000) 3.026 4.854 ( -3.054 -0.916 0.000) 3.188 4.906 ( 0.529 -0.598 0.000) 0.798 5.155 ( 3.120 -2.332 0.000) 3.896 5.301 ( -7.186 -14.124 0.000) 15.847 5.761 ( 9.582 3.526 0.000) 10.210 5.911 ( 0.767 -0.899 0.000) 1.182 5.991 ( 0.574 0.628 0.000) 0.851 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -12.845 5.247 0.000) 13.875 0.373 ( -17.835 1.611 0.000) 17.907 0.710 ( -24.330 12.357 0.000) 27.289 0.812 ( -4.798 -1.258 0.000) 4.960 1.063 ( 4.212 -5.443 0.000) 6.883 1.212 ( -2.875 0.827 0.000) 2.991 1.311 ( -5.370 3.218 0.000) 6.260 1.504 ( -0.778 2.100 0.000) 2.240 1.566 ( -3.804 -3.024 0.000) 4.860 1.591 ( -8.956 -0.204 0.000) 8.958 1.772 ( 1.400 -1.397 0.000) 1.977 1.881 ( 0.816 -4.892 0.000) 4.959 2.024 ( 0.216 1.344 0.000) 1.362 2.052 ( -2.941 -0.256 0.000) 2.952 2.071 ( 4.141 1.459 0.000) 4.390 2.193 ( -7.693 0.344 0.000) 7.701 2.622 ( 1.218 -0.666 0.000) 1.388 3.179 ( 2.509 0.638 0.000) 2.589 3.531 ( -0.316 0.150 0.000) 0.350 3.541 ( -8.438 0.122 0.000) 8.439 3.613 ( -4.861 0.193 0.000) 4.864 3.854 ( 1.000 -0.361 0.000) 1.063 3.864 ( 1.151 -0.149 0.000) 1.161 4.104 ( 2.497 0.279 0.000) 2.513 4.265 ( -12.529 -15.531 0.000) 19.955 4.346 ( 2.345 0.302 0.000) 2.364 4.541 ( 4.648 0.536 0.000) 4.679 4.632 ( 0.455 0.628 0.000) 0.776 4.644 ( -1.483 0.626 0.000) 1.610 4.790 ( -5.896 -3.793 0.000) 7.011 4.921 ( 0.552 -0.683 0.000) 0.879 5.158 ( -14.937 -22.480 0.000) 26.991 5.233 ( -0.451 -2.069 0.000) 2.118 5.919 ( -0.519 -2.599 0.000) 2.650 5.927 ( 10.791 6.698 0.000) 12.701 6.008 ( 1.516 2.527 0.000) 2.947 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.054 ( 0.000 4.890 0.000) 4.890 0.170 ( 0.000 15.902 0.000) 15.902 0.238 ( 0.000 22.341 0.000) 22.341 0.769 ( -0.000 -0.730 0.000) 0.730 1.150 ( -0.000 -5.279 0.000) 5.279 1.181 ( 0.000 2.329 0.000) 2.329 1.243 ( 0.000 1.081 0.000) 1.081 1.471 ( -0.000 -0.047 0.000) 0.047 1.491 ( 0.000 2.505 0.000) 2.505 1.525 ( -0.000 -1.766 0.000) 1.766 1.815 ( -0.000 -2.035 0.000) 2.035 1.891 ( -0.000 -0.938 0.000) 0.938 2.034 ( -0.000 -0.272 0.000) 0.272 2.046 ( -0.000 -2.148 0.000) 2.148 2.089 ( 0.000 0.240 0.000) 0.240 2.408 ( -0.000 -3.269 0.000) 3.269 2.637 ( -0.000 -0.517 0.000) 0.517 3.211 ( 0.000 0.281 0.000) 0.281 3.451 ( 0.000 0.100 0.000) 0.100 3.456 ( 0.000 0.122 0.000) 0.122 3.527 ( 0.000 0.031 0.000) 0.031 3.560 ( 0.000 0.043 0.000) 0.043 3.866 ( -0.000 -0.324 0.000) 0.324 3.876 ( -0.000 -0.110 0.000) 0.110 4.129 ( 0.000 0.273 0.000) 0.273 4.368 ( 0.000 0.249 0.000) 0.249 4.585 ( 0.000 0.073 0.000) 0.073 4.605 ( 0.000 0.078 0.000) 0.078 4.625 ( 0.000 0.207 0.000) 0.207 4.643 ( 0.000 0.541 0.000) 0.541 4.930 ( -0.000 -0.532 0.000) 0.532 4.978 ( -0.000 -2.419 0.000) 2.419 5.245 ( 0.000 0.012 0.000) 0.012 5.927 ( -0.000 -2.596 0.000) 2.596 6.010 ( 0.000 2.592 0.000) 2.592 6.088 ( -0.000 -0.033 0.000) 0.033 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.326 0.000 0.000) 0.326 0.928 ( -1.811 -0.000 0.000) 1.811 1.199 ( 9.143 0.000 0.000) 9.143 1.354 ( 5.540 0.000 0.000) 5.540 1.510 ( 7.476 0.000 0.000) 7.476 1.581 ( 2.537 0.000 0.000) 2.537 1.663 ( -1.758 -0.000 0.000) 1.758 1.664 ( 8.602 0.000 0.000) 8.602 1.671 ( -2.411 -0.000 0.000) 2.411 1.714 ( 0.342 0.000 0.000) 0.342 1.736 ( -0.379 -0.000 0.000) 0.379 1.743 ( -6.774 -0.000 0.000) 6.774 2.187 ( 13.679 0.000 0.000) 13.679 2.257 ( 5.189 0.000 0.000) 5.189 2.421 ( -6.558 -0.000 0.000) 6.558 2.771 ( 6.207 0.000 0.000) 6.207 2.838 ( 13.955 0.000 0.000) 13.955 3.130 ( 0.781 0.000 0.000) 0.781 3.395 ( -4.178 -0.000 0.000) 4.178 3.761 ( -8.015 -0.000 0.000) 8.015 3.769 ( 2.365 0.000 0.000) 2.365 3.788 ( -0.800 -0.000 0.000) 0.800 3.908 ( -2.736 -0.000 0.000) 2.736 4.058 ( 3.291 0.000 0.000) 3.291 4.090 ( 6.210 0.000 0.000) 6.210 4.204 ( -0.669 -0.000 0.000) 0.669 4.480 ( 2.457 0.000 0.000) 2.457 4.709 ( 3.938 0.000 0.000) 3.938 4.760 ( -0.873 -0.000 0.000) 0.873 4.886 ( -0.920 -0.000 0.000) 0.920 4.931 ( 1.267 0.000 0.000) 1.267 4.980 ( -5.183 -0.000 0.000) 5.183 5.376 ( -7.641 -0.000 0.000) 7.641 5.493 ( -2.454 -0.000 0.000) 2.454 5.810 ( -2.214 -0.000 0.000) 2.214 6.053 ( 1.209 0.000 0.000) 1.209 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.129 0.067 0.000) 0.145 0.894 ( -1.716 -0.128 0.000) 1.721 1.247 ( -3.888 2.003 0.000) 4.374 1.395 ( -0.056 0.021 0.000) 0.060 1.513 ( -4.118 2.793 0.000) 4.976 1.564 ( -3.215 2.197 0.000) 3.894 1.637 ( -1.037 -0.148 0.000) 1.047 1.674 ( 0.511 -1.552 0.000) 1.634 1.691 ( 0.908 -2.783 0.000) 2.928 1.767 ( 4.144 -0.779 0.000) 4.217 1.776 ( 5.347 -0.200 0.000) 5.351 1.868 ( 11.363 -0.026 0.000) 11.363 2.276 ( -8.312 -0.121 0.000) 8.313 2.339 ( 3.053 -0.184 0.000) 3.059 2.391 ( 7.007 -0.522 0.000) 7.027 2.856 ( 2.904 -0.104 0.000) 2.906 3.030 ( 5.979 -0.009 0.000) 5.979 3.139 ( 0.072 0.010 0.000) 0.073 3.332 ( -2.191 -0.051 0.000) 2.192 3.604 ( -6.002 -0.232 0.000) 6.006 3.773 ( -0.690 0.013 0.000) 0.691 3.862 ( 6.874 0.028 0.000) 6.874 3.898 ( -0.017 0.127 0.000) 0.129 4.074 ( -1.684 -0.006 0.000) 1.684 4.201 ( 0.196 -0.029 0.000) 0.198 4.252 ( 9.911 -0.018 0.000) 9.911 4.511 ( -0.502 -0.025 0.000) 0.503 4.725 ( -1.640 -0.025 0.000) 1.641 4.775 ( 2.312 0.042 0.000) 2.312 4.867 ( -0.906 -0.003 0.000) 0.906 4.889 ( -4.198 0.062 0.000) 4.199 4.978 ( 4.307 0.040 0.000) 4.307 5.228 ( -7.728 -0.066 0.000) 7.729 5.440 ( -2.715 0.559 0.000) 2.772 5.780 ( -0.927 -0.122 0.000) 0.935 6.065 ( 0.117 0.181 0.000) 0.216 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -0.270 0.651 0.000) 0.705 0.875 ( 0.736 -0.648 0.000) 0.981 1.118 ( -6.229 0.894 0.000) 6.293 1.387 ( -0.215 0.010 0.000) 0.216 1.424 ( -4.344 -0.432 0.000) 4.365 1.480 ( -3.750 1.100 0.000) 3.908 1.633 ( 0.598 -0.000 0.000) 0.598 1.672 ( -3.040 -2.922 0.000) 4.217 1.715 ( 1.721 -1.101 0.000) 2.044 1.867 ( 4.382 1.113 0.000) 4.521 1.881 ( 5.480 1.788 0.000) 5.765 2.032 ( -0.625 -0.017 0.000) 0.625 2.150 ( 1.226 0.015 0.000) 1.226 2.373 ( 0.560 0.033 0.000) 0.561 2.466 ( 0.949 -0.433 0.000) 1.043 2.891 ( 0.817 0.271 0.000) 0.860 3.084 ( 0.065 0.002 0.000) 0.065 3.134 ( -0.389 -0.185 0.000) 0.430 3.313 ( 0.154 -0.004 0.000) 0.154 3.556 ( 0.854 -0.053 0.000) 0.855 3.765 ( -0.075 -0.001 0.000) 0.075 3.893 ( -0.425 0.081 0.000) 0.433 3.984 ( -0.947 -0.004 0.000) 0.947 4.008 ( 0.844 0.008 0.000) 0.845 4.206 ( 0.125 -0.004 0.000) 0.125 4.419 ( -2.918 -0.062 0.000) 2.919 4.443 ( 3.355 0.039 0.000) 3.355 4.719 ( -0.058 0.011 0.000) 0.059 4.795 ( -0.057 -0.026 0.000) 0.063 4.836 ( -0.283 0.018 0.000) 0.284 4.858 ( 0.037 0.001 0.000) 0.037 5.077 ( -3.657 -0.073 0.000) 3.658 5.102 ( 3.957 0.074 0.000) 3.958 5.390 ( -2.177 0.011 0.000) 2.177 5.776 ( 0.479 0.001 0.000) 0.479 6.058 ( -0.691 -0.000 0.000) 0.691 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -0.493 -0.084 0.000) 0.500 0.909 ( 1.694 0.267 0.000) 1.715 1.036 ( -3.653 -3.706 0.000) 5.204 1.350 ( -3.657 -2.113 0.000) 4.224 1.392 ( 0.437 -0.048 0.000) 0.440 1.432 ( -1.312 -1.840 0.000) 2.260 1.612 ( -4.605 -2.565 0.000) 5.272 1.655 ( 1.656 0.379 0.000) 1.699 1.742 ( 0.445 0.063 0.000) 0.450 1.871 ( -10.714 0.066 0.000) 10.714 1.906 ( 0.974 3.403 0.000) 3.539 1.948 ( 2.508 2.620 0.000) 3.628 2.292 ( 8.350 0.333 0.000) 8.356 2.363 ( -1.458 0.531 0.000) 1.552 2.440 ( -3.656 0.679 0.000) 3.719 2.878 ( -2.114 0.675 0.000) 2.219 3.031 ( -6.019 0.030 0.000) 6.019 3.133 ( 0.081 -0.256 0.000) 0.268 3.338 ( 2.581 0.129 0.000) 2.584 3.630 ( 6.742 0.428 0.000) 6.756 3.771 ( 0.697 -0.036 0.000) 0.698 3.858 ( -6.783 -0.075 0.000) 6.783 3.886 ( -0.097 -0.137 0.000) 0.168 4.075 ( 1.547 0.018 0.000) 1.547 4.205 ( -0.104 0.074 0.000) 0.128 4.254 ( -9.344 0.048 0.000) 9.344 4.513 ( -0.618 0.045 0.000) 0.620 4.729 ( 2.143 0.089 0.000) 2.145 4.770 ( -2.722 -0.083 0.000) 2.723 4.868 ( 0.842 0.010 0.000) 0.842 4.880 ( 3.695 -0.239 0.000) 3.703 4.971 ( -4.070 -0.196 0.000) 4.075 5.246 ( 7.799 0.707 0.000) 7.831 5.360 ( -1.268 -1.963 0.000) 2.337 5.797 ( 1.814 0.401 0.000) 1.858 6.040 ( -1.379 -0.561 0.000) 1.489 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.042 -0.236 0.000) 0.239 0.920 ( -0.616 -0.236 0.000) 0.659 0.971 ( -6.717 -5.774 0.000) 8.858 1.321 ( -1.852 -4.924 0.000) 5.261 1.366 ( -4.824 0.332 0.000) 4.835 1.447 ( 1.324 -3.161 0.000) 3.427 1.538 ( -3.785 -3.173 0.000) 4.939 1.678 ( -7.852 0.408 0.000) 7.863 1.689 ( 1.955 0.493 0.000) 2.016 1.718 ( -2.569 1.801 0.000) 3.137 1.873 ( -2.333 4.059 0.000) 4.682 1.950 ( -1.093 1.906 0.000) 2.197 2.310 ( -4.306 1.934 0.000) 4.720 2.315 ( -7.309 2.768 0.000) 7.816 2.429 ( 5.977 0.245 0.000) 5.982 2.794 ( -6.506 0.663 0.000) 6.540 2.837 ( -14.188 -0.049 0.000) 14.188 3.136 ( 0.131 0.178 0.000) 0.221 3.408 ( 4.557 0.371 0.000) 4.572 3.769 ( -2.080 0.022 0.000) 2.080 3.784 ( 6.931 0.487 0.000) 6.948 3.789 ( 0.932 0.002 0.000) 0.932 3.912 ( 4.956 0.342 0.000) 4.967 4.056 ( -3.452 -0.056 0.000) 3.453 4.098 ( -6.135 0.215 0.000) 6.139 4.207 ( 0.580 0.083 0.000) 0.585 4.461 ( -3.678 -0.563 0.000) 3.721 4.698 ( -4.112 -0.251 0.000) 4.120 4.768 ( 0.884 0.235 0.000) 0.915 4.883 ( 0.622 -0.084 0.000) 0.627 4.924 ( -1.497 -0.240 0.000) 1.516 4.962 ( 4.426 -0.751 0.000) 4.489 5.306 ( -2.058 -2.497 0.000) 3.235 5.433 ( 7.862 -1.051 0.000) 7.932 5.839 ( 2.837 1.024 0.000) 3.016 6.011 ( -2.033 -1.374 0.000) 2.454 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -9.577 -2.336 0.000) 9.858 0.834 ( -1.739 0.712 0.000) 1.879 0.895 ( -1.862 -2.609 0.000) 3.205 1.177 ( -13.353 0.206 0.000) 13.354 1.285 ( -4.405 -2.846 0.000) 5.244 1.479 ( -1.713 -7.384 0.000) 7.580 1.554 ( 2.013 -5.193 0.000) 5.570 1.589 ( -2.025 1.126 0.000) 2.317 1.634 ( -3.516 4.145 0.000) 5.435 1.720 ( 1.126 0.045 0.000) 1.127 1.758 ( -8.006 4.308 0.000) 9.092 1.882 ( -4.989 0.127 0.000) 4.990 2.126 ( -7.531 4.441 0.000) 8.743 2.223 ( -4.604 2.075 0.000) 5.050 2.516 ( -16.801 -0.171 0.000) 16.802 2.521 ( 2.392 -0.174 0.000) 2.398 2.620 ( -11.006 0.439 0.000) 11.015 3.138 ( 0.435 0.715 0.000) 0.837 3.491 ( 3.833 0.560 0.000) 3.874 3.765 ( 1.005 0.176 0.000) 1.021 3.806 ( 0.911 0.054 0.000) 0.913 3.809 ( -2.011 0.788 0.000) 2.160 3.949 ( -7.520 -0.205 0.000) 7.523 4.031 ( -0.594 0.281 0.000) 0.657 4.115 ( 13.106 1.147 0.000) 13.156 4.234 ( 2.373 0.078 0.000) 2.375 4.400 ( -3.044 -1.981 0.000) 3.631 4.637 ( -2.034 -0.289 0.000) 2.054 4.752 ( -2.205 0.345 0.000) 2.232 4.892 ( 0.226 -0.348 0.000) 0.415 4.893 ( -2.207 -0.599 0.000) 2.286 5.051 ( 3.690 -2.087 0.000) 4.239 5.258 ( -5.165 -6.586 0.000) 8.370 5.604 ( 9.465 0.420 0.000) 9.474 5.887 ( 2.434 1.337 0.000) 2.777 5.984 ( -1.278 -1.766 0.000) 2.180 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -9.709 3.839 0.000) 10.440 0.705 ( -11.971 1.702 0.000) 12.091 0.892 ( -3.976 -3.993 0.000) 5.635 0.952 ( -4.944 -2.036 0.000) 5.347 1.187 ( -7.435 2.418 0.000) 7.819 1.367 ( -14.030 -0.525 0.000) 14.040 1.489 ( -5.761 2.400 0.000) 6.241 1.555 ( -0.982 1.894 0.000) 2.133 1.574 ( -3.533 -0.705 0.000) 3.603 1.705 ( 4.490 -3.102 0.000) 5.457 1.710 ( -3.229 -0.678 0.000) 3.300 1.795 ( -4.129 -3.476 0.000) 5.397 2.024 ( -1.086 1.609 0.000) 1.941 2.122 ( -4.716 1.371 0.000) 4.911 2.199 ( -13.410 -0.185 0.000) 13.411 2.391 ( -11.915 0.196 0.000) 11.917 2.577 ( 2.184 -0.643 0.000) 2.277 3.151 ( 1.576 0.970 0.000) 1.851 3.534 ( 0.924 0.485 0.000) 1.044 3.726 ( -8.281 0.294 0.000) 8.286 3.730 ( -5.311 1.246 0.000) 5.455 3.826 ( 1.203 -0.194 0.000) 1.218 3.841 ( -0.430 -0.339 0.000) 0.547 4.055 ( 2.680 0.383 0.000) 2.707 4.259 ( -2.705 -4.318 0.000) 5.095 4.292 ( 3.449 0.235 0.000) 3.457 4.424 ( 6.682 -0.768 0.000) 6.726 4.625 ( 0.686 0.334 0.000) 0.763 4.697 ( -2.761 0.619 0.000) 2.829 4.843 ( -3.559 -1.192 0.000) 3.754 4.899 ( 0.347 -0.709 0.000) 0.789 5.088 ( -5.584 -10.702 0.000) 12.071 5.203 ( -1.631 -3.748 0.000) 4.088 5.788 ( 10.303 1.851 0.000) 10.468 5.901 ( -0.658 -0.915 0.000) 1.127 5.998 ( 2.116 0.621 0.000) 2.206 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( -17.817 1.764 0.000) 17.904 0.440 ( -6.083 11.659 0.000) 13.151 0.792 ( -4.844 -2.758 0.000) 5.574 0.844 ( -20.384 12.312 0.000) 23.813 1.001 ( 3.307 -5.675 0.000) 6.568 1.227 ( -1.221 1.832 0.000) 2.202 1.351 ( -5.927 4.208 0.000) 7.269 1.527 ( -1.250 2.030 0.000) 2.384 1.527 ( -3.683 -4.114 0.000) 5.522 1.588 ( -7.980 -0.296 0.000) 7.985 1.750 ( -0.083 -3.075 0.000) 3.076 1.826 ( 3.208 -5.084 0.000) 6.012 2.031 ( -2.790 -0.030 0.000) 2.790 2.048 ( -3.088 -0.349 0.000) 3.107 2.079 ( 6.042 -0.040 0.000) 6.042 2.196 ( -6.836 0.235 0.000) 6.840 2.613 ( 1.121 -0.922 0.000) 1.451 3.187 ( 2.374 0.806 0.000) 2.507 3.533 ( -0.458 0.204 0.000) 0.501 3.542 ( -8.411 0.160 0.000) 8.412 3.616 ( -5.271 0.416 0.000) 5.287 3.850 ( 0.865 -0.519 0.000) 1.008 3.862 ( 1.168 -0.169 0.000) 1.180 4.081 ( -20.944 -15.059 0.000) 25.796 4.113 ( -0.691 -1.148 0.000) 1.340 4.350 ( 2.404 0.397 0.000) 2.436 4.543 ( 4.189 -0.061 0.000) 4.189 4.640 ( 0.140 0.859 0.000) 0.870 4.652 ( -1.366 0.963 0.000) 1.671 4.750 ( -8.756 -3.369 0.000) 9.381 4.912 ( 0.447 -0.965 0.000) 1.064 4.973 ( -8.886 -12.492 0.000) 15.330 5.228 ( 1.623 -0.129 0.000) 1.628 5.893 ( -0.796 -2.282 0.000) 2.417 5.972 ( 9.727 2.582 0.000) 10.063 6.033 ( 1.888 2.216 0.000) 2.911 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.101 ( 0.000 3.745 0.000) 3.745 0.334 ( 0.000 15.034 0.000) 15.034 0.470 ( 0.000 21.347 0.000) 21.347 0.755 ( -0.000 -1.963 0.000) 1.963 1.081 ( -0.000 -7.104 0.000) 7.104 1.217 ( 0.000 4.369 0.000) 4.369 1.259 ( 0.000 1.933 0.000) 1.933 1.471 ( -0.000 -0.080 0.000) 0.080 1.498 ( -0.000 -3.330 0.000) 3.330 1.521 ( 0.000 2.806 0.000) 2.806 1.782 ( -0.000 -4.103 0.000) 4.103 1.877 ( -0.000 -1.664 0.000) 1.664 2.015 ( -0.000 -3.588 0.000) 3.588 2.030 ( -0.000 -0.468 0.000) 0.468 2.092 ( 0.000 0.381 0.000) 0.381 2.358 ( -0.000 -6.077 0.000) 6.077 2.629 ( -0.000 -0.908 0.000) 0.908 3.215 ( 0.000 0.462 0.000) 0.462 3.453 ( 0.000 0.175 0.000) 0.175 3.458 ( 0.000 0.213 0.000) 0.213 3.527 ( 0.000 0.053 0.000) 0.053 3.561 ( 0.000 0.072 0.000) 0.072 3.861 ( -0.000 -0.584 0.000) 0.584 3.875 ( -0.000 -0.161 0.000) 0.161 4.134 ( 0.000 0.672 0.000) 0.672 4.372 ( 0.000 0.416 0.000) 0.416 4.586 ( 0.000 0.127 0.000) 0.127 4.606 ( 0.000 0.135 0.000) 0.135 4.628 ( 0.000 0.243 0.000) 0.243 4.651 ( 0.000 0.968 0.000) 0.968 4.922 ( -0.000 -0.951 0.000) 0.951 4.941 ( -0.000 -4.312 0.000) 4.312 5.245 ( 0.000 0.023 0.000) 0.023 5.898 ( -0.000 -2.673 0.000) 2.673 6.039 ( 0.000 2.694 0.000) 2.694 6.088 ( -0.000 -0.057 0.000) 0.057 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -1.419 -0.000 0.000) 1.419 0.869 ( 1.958 0.000 0.000) 1.958 1.123 ( -7.254 -0.000 0.000) 7.254 1.387 ( -0.249 -0.000 0.000) 0.249 1.421 ( -5.075 -0.000 0.000) 5.075 1.487 ( -4.521 -0.000 0.000) 4.521 1.633 ( 0.690 0.000 0.000) 0.690 1.655 ( -2.668 -0.000 0.000) 2.668 1.709 ( 2.292 0.000 0.000) 2.292 1.874 ( 4.944 0.000 0.000) 4.944 1.891 ( 5.607 0.000 0.000) 5.607 2.032 ( -0.720 -0.000 0.000) 0.720 2.150 ( 1.414 0.000 0.000) 1.414 2.373 ( 0.656 0.000 0.000) 0.656 2.463 ( 1.095 0.000 0.000) 1.095 2.893 ( 0.947 0.000 0.000) 0.947 3.084 ( 0.075 0.000 0.000) 0.075 3.133 ( -0.453 -0.000 0.000) 0.453 3.313 ( 0.178 0.000 0.000) 0.178 3.556 ( 0.983 0.000 0.000) 0.983 3.765 ( -0.087 -0.000 0.000) 0.087 3.893 ( -0.489 -0.000 0.000) 0.489 3.984 ( -1.090 -0.000 0.000) 1.090 4.008 ( 0.972 0.000 0.000) 0.972 4.206 ( 0.144 0.000 0.000) 0.144 4.418 ( -3.284 -0.000 0.000) 3.284 4.443 ( 3.788 0.000 0.000) 3.788 4.719 ( -0.067 -0.000 0.000) 0.067 4.795 ( -0.068 -0.000 0.000) 0.068 4.836 ( -0.325 -0.000 0.000) 0.325 4.858 ( 0.042 0.000 0.000) 0.042 5.077 ( -4.084 -0.000 0.000) 4.084 5.102 ( 4.430 0.000 0.000) 4.430 5.390 ( -2.514 -0.000 0.000) 2.514 5.776 ( 0.553 0.000 0.000) 0.553 6.058 ( -0.798 -0.000 0.000) 0.798 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -0.639 -0.027 0.000) 0.640 0.911 ( 1.779 0.095 0.000) 1.781 1.009 ( -5.106 -1.301 0.000) 5.269 1.335 ( -4.021 -0.724 0.000) 4.086 1.392 ( 0.494 -0.017 0.000) 0.495 1.419 ( -2.137 -0.624 0.000) 2.226 1.593 ( -4.123 -0.953 0.000) 4.232 1.658 ( 1.745 0.138 0.000) 1.751 1.742 ( 0.892 -0.004 0.000) 0.892 1.872 ( -10.612 0.024 0.000) 10.612 1.932 ( 1.299 1.342 0.000) 1.868 1.965 ( 2.123 0.765 0.000) 2.256 2.295 ( 8.355 0.122 0.000) 8.356 2.367 ( -1.231 0.202 0.000) 1.248 2.445 ( -2.976 0.212 0.000) 2.983 2.883 ( -2.108 0.271 0.000) 2.126 3.031 ( -6.025 0.011 0.000) 6.025 3.131 ( 0.191 -0.110 0.000) 0.220 3.339 ( 2.641 0.047 0.000) 2.642 3.633 ( 6.836 0.141 0.000) 6.838 3.771 ( 0.701 -0.013 0.000) 0.701 3.858 ( -6.772 -0.027 0.000) 6.772 3.886 ( -0.108 -0.035 0.000) 0.114 4.075 ( 1.525 0.007 0.000) 1.525 4.206 ( -0.089 0.027 0.000) 0.093 4.254 ( -9.254 0.017 0.000) 9.254 4.514 ( -0.781 0.015 0.000) 0.781 4.729 ( 2.247 0.034 0.000) 2.248 4.770 ( -2.794 -0.029 0.000) 2.794 4.868 ( 0.832 0.004 0.000) 0.832 4.878 ( 3.583 -0.091 0.000) 3.584 4.969 ( -4.050 -0.077 0.000) 4.051 5.252 ( 8.395 0.357 0.000) 8.403 5.345 ( -2.458 -0.811 0.000) 2.588 5.800 ( 1.987 0.152 0.000) 1.993 6.035 ( -1.611 -0.210 0.000) 1.624 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.132 -0.130 0.000) 0.185 0.918 ( -1.194 -0.141 0.000) 1.202 0.922 ( -5.671 -3.271 0.000) 6.547 1.280 ( -2.673 -2.702 0.000) 3.801 1.369 ( -4.658 0.192 0.000) 4.662 1.421 ( 1.481 -1.691 0.000) 2.248 1.512 ( -4.700 -1.711 0.000) 5.002 1.682 ( -7.683 0.237 0.000) 7.686 1.693 ( 1.855 0.279 0.000) 1.876 1.732 ( -1.791 0.900 0.000) 2.004 1.909 ( -2.502 2.637 0.000) 3.635 1.962 ( -2.114 0.478 0.000) 2.167 2.323 ( -3.087 0.838 0.000) 3.199 2.341 ( -7.302 1.784 0.000) 7.516 2.431 ( 5.836 0.142 0.000) 5.838 2.800 ( -6.631 0.388 0.000) 6.642 2.836 ( -14.244 -0.028 0.000) 14.244 3.137 ( 0.376 0.103 0.000) 0.390 3.411 ( 4.647 0.213 0.000) 4.652 3.769 ( -2.046 0.020 0.000) 2.046 3.787 ( 6.661 0.222 0.000) 6.664 3.789 ( 1.002 -0.006 0.000) 1.002 3.916 ( 5.609 0.276 0.000) 5.615 4.056 ( -3.493 -0.033 0.000) 3.493 4.099 ( -6.118 0.123 0.000) 6.120 4.208 ( 0.558 0.048 0.000) 0.560 4.456 ( -4.045 -0.335 0.000) 4.059 4.696 ( -4.175 -0.112 0.000) 4.176 4.770 ( 0.939 0.127 0.000) 0.948 4.882 ( 0.548 -0.048 0.000) 0.550 4.922 ( -1.607 -0.155 0.000) 1.615 4.955 ( 4.085 -0.521 0.000) 4.118 5.285 ( -3.930 -1.495 0.000) 4.204 5.425 ( 8.864 -0.490 0.000) 8.877 5.848 ( 3.167 0.687 0.000) 3.240 5.999 ( -2.411 -0.889 0.000) 2.569 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -5.887 -0.265 0.000) 5.893 0.841 ( -1.000 0.583 0.000) 1.157 0.871 ( -3.179 -1.933 0.000) 3.720 1.178 ( -13.803 0.139 0.000) 13.804 1.250 ( -2.722 -3.722 0.000) 4.611 1.420 ( -4.201 -3.598 0.000) 5.532 1.502 ( 2.662 -4.302 0.000) 5.059 1.599 ( -1.686 0.790 0.000) 1.862 1.671 ( -3.043 2.758 0.000) 4.107 1.720 ( 0.783 0.023 0.000) 0.784 1.802 ( -7.338 3.866 0.000) 8.294 1.880 ( -6.113 -0.584 0.000) 6.141 2.165 ( -8.580 2.804 0.000) 9.027 2.241 ( -4.821 1.319 0.000) 4.998 2.515 ( -17.359 -0.113 0.000) 17.360 2.519 ( 2.681 -0.136 0.000) 2.685 2.625 ( -11.132 0.331 0.000) 11.137 3.144 ( 0.614 0.514 0.000) 0.801 3.497 ( 3.848 0.405 0.000) 3.869 3.767 ( 1.105 0.131 0.000) 1.113 3.807 ( 0.869 0.038 0.000) 0.870 3.817 ( -1.558 0.591 0.000) 1.666 3.947 ( -7.627 -0.151 0.000) 7.629 4.034 ( -0.577 0.228 0.000) 0.621 4.129 ( 13.475 1.290 0.000) 13.537 4.235 ( 2.405 0.057 0.000) 2.406 4.379 ( -4.468 -1.920 0.000) 4.863 4.635 ( -1.929 -0.187 0.000) 1.938 4.755 ( -2.119 0.290 0.000) 2.139 4.887 ( -2.472 -0.530 0.000) 2.528 4.888 ( 0.070 -0.257 0.000) 0.267 5.026 ( 1.517 -2.458 0.000) 2.889 5.204 ( -5.144 -3.610 0.000) 6.284 5.607 ( 9.927 0.149 0.000) 9.928 5.903 ( 2.210 1.607 0.000) 2.732 5.964 ( -1.024 -1.917 0.000) 2.173 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -4.351 7.427 0.000) 8.608 0.715 ( -11.716 0.071 0.000) 11.716 0.859 ( -3.606 -1.751 0.000) 4.008 0.931 ( -7.047 -2.049 0.000) 7.339 1.198 ( -4.900 -0.691 0.000) 4.948 1.332 ( -8.595 -4.897 0.000) 9.892 1.513 ( -4.391 1.535 0.000) 4.652 1.573 ( -0.778 1.441 0.000) 1.637 1.592 ( -6.561 3.451 0.000) 7.413 1.679 ( 2.837 -1.273 0.000) 3.109 1.703 ( -3.543 -0.614 0.000) 3.596 1.764 ( -6.169 -2.758 0.000) 6.758 2.036 ( -2.844 0.710 0.000) 2.931 2.132 ( -5.723 0.610 0.000) 5.756 2.197 ( -13.405 -0.159 0.000) 13.406 2.393 ( -12.014 0.216 0.000) 12.016 2.571 ( 1.966 -0.559 0.000) 2.044 3.161 ( 1.576 0.796 0.000) 1.766 3.539 ( 0.810 0.417 0.000) 0.911 3.729 ( -8.514 0.242 0.000) 8.517 3.744 ( -5.287 1.365 0.000) 5.460 3.824 ( 1.011 -0.171 0.000) 1.026 3.838 ( -0.197 -0.283 0.000) 0.344 4.059 ( 2.691 0.341 0.000) 2.713 4.217 ( -8.353 -3.594 0.000) 9.093 4.295 ( 3.552 0.199 0.000) 3.558 4.412 ( 8.345 -1.386 0.000) 8.459 4.629 ( 1.308 0.352 0.000) 1.355 4.704 ( -2.449 0.698 0.000) 2.547 4.830 ( -4.009 -1.182 0.000) 4.180 4.892 ( 0.155 -0.629 0.000) 0.648 4.975 ( -9.783 -9.430 0.000) 13.588 5.184 ( 1.767 -0.759 0.000) 1.923 5.803 ( 10.632 0.921 0.000) 10.672 5.892 ( -1.688 -0.722 0.000) 1.836 6.004 ( 3.273 0.484 0.000) 3.309 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -18.105 0.808 0.000) 18.123 0.579 ( -2.340 14.096 0.000) 14.289 0.754 ( -5.112 -4.098 0.000) 6.552 0.951 ( 2.564 -3.638 0.000) 4.451 0.958 ( -15.635 8.624 0.000) 17.856 1.249 ( 0.385 2.306 0.000) 2.338 1.397 ( -5.563 4.199 0.000) 6.969 1.486 ( -4.561 -3.144 0.000) 5.540 1.545 ( -2.557 1.465 0.000) 2.947 1.585 ( -6.340 -0.326 0.000) 6.349 1.703 ( -1.899 -5.703 0.000) 6.011 1.782 ( 4.812 -3.136 0.000) 5.743 2.024 ( -5.173 -1.165 0.000) 5.302 2.045 ( -3.254 -0.350 0.000) 3.272 2.071 ( 6.054 -1.528 0.000) 6.244 2.197 ( -7.102 -0.126 0.000) 7.104 2.603 ( 1.004 -0.934 0.000) 1.371 3.195 ( 2.208 0.737 0.000) 2.328 3.535 ( -0.610 0.205 0.000) 0.644 3.544 ( -8.382 0.152 0.000) 8.383 3.622 ( -5.868 0.712 0.000) 5.911 3.844 ( 0.705 -0.553 0.000) 0.896 3.860 ( 1.192 -0.126 0.000) 1.198 3.927 ( -26.960 -12.268 0.000) 29.620 4.120 ( 2.650 1.028 0.000) 2.843 4.354 ( 2.466 0.380 0.000) 2.495 4.540 ( 4.154 -0.567 0.000) 4.192 4.650 ( -0.320 0.988 0.000) 1.039 4.664 ( -1.422 1.233 0.000) 1.882 4.721 ( -8.093 -2.209 0.000) 8.389 4.870 ( -3.003 -7.662 0.000) 8.230 4.902 ( 0.318 -1.002 0.000) 1.052 5.227 ( 1.819 -0.068 0.000) 1.821 5.871 ( -1.043 -1.762 0.000) 2.047 5.990 ( 8.834 1.083 0.000) 8.900 6.054 ( 2.253 1.732 0.000) 2.842 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.130 ( 0.000 1.538 0.000) 1.538 0.485 ( 0.000 13.428 0.000) 13.428 0.686 ( 0.000 19.431 0.000) 19.431 0.725 ( -0.000 -3.834 0.000) 3.834 1.011 ( -0.000 -5.698 0.000) 5.698 1.272 ( 0.000 5.904 0.000) 5.904 1.283 ( 0.000 2.348 0.000) 2.348 1.457 ( -0.000 -4.429 0.000) 4.429 1.470 ( -0.000 -0.093 0.000) 0.093 1.547 ( 0.000 2.061 0.000) 2.061 1.728 ( -0.000 -6.090 0.000) 6.090 1.858 ( -0.000 -2.012 0.000) 2.012 1.974 ( -0.000 -3.895 0.000) 3.895 2.024 ( -0.000 -0.536 0.000) 0.536 2.096 ( 0.000 0.394 0.000) 0.394 2.283 ( -0.000 -7.912 0.000) 7.912 2.618 ( -0.000 -1.068 0.000) 1.068 3.220 ( 0.000 0.497 0.000) 0.497 3.455 ( 0.000 0.204 0.000) 0.204 3.461 ( 0.000 0.250 0.000) 0.250 3.528 ( 0.000 0.058 0.000) 0.058 3.562 ( 0.000 0.079 0.000) 0.079 3.855 ( -0.000 -0.708 0.000) 0.708 3.873 ( -0.000 -0.141 0.000) 0.141 4.144 ( 0.000 1.164 0.000) 1.164 4.376 ( 0.000 0.457 0.000) 0.457 4.588 ( 0.000 0.147 0.000) 0.147 4.607 ( 0.000 0.154 0.000) 0.154 4.629 ( 0.000 0.045 0.000) 0.045 4.662 ( 0.000 1.157 0.000) 1.157 4.890 ( -0.000 -5.184 0.000) 5.184 4.911 ( -0.000 -1.144 0.000) 1.144 5.245 ( 0.000 0.033 0.000) 0.033 5.872 ( -0.000 -2.238 0.000) 2.238 6.065 ( 0.000 2.308 0.000) 2.308 6.087 ( -0.000 -0.063 0.000) 0.063 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.165 0.000 0.000) 0.165 0.904 ( -5.243 -0.000 0.000) 5.243 0.917 ( -1.405 -0.000 0.000) 1.405 1.265 ( -3.089 -0.000 0.000) 3.089 1.370 ( -4.598 -0.000 0.000) 4.598 1.412 ( 1.608 0.000 0.000) 1.608 1.503 ( -5.018 -0.000 0.000) 5.018 1.683 ( -7.621 -0.000 0.000) 7.621 1.694 ( 1.819 0.000 0.000) 1.819 1.737 ( -1.529 -0.000 0.000) 1.529 1.924 ( -2.448 -0.000 0.000) 2.448 1.964 ( -2.550 -0.000 0.000) 2.550 2.328 ( -2.976 -0.000 0.000) 2.976 2.351 ( -6.999 -0.000 0.000) 6.999 2.432 ( 5.784 0.000 0.000) 5.784 2.802 ( -6.681 -0.000 0.000) 6.681 2.836 ( -14.265 -0.000 0.000) 14.265 3.138 ( 0.468 0.000 0.000) 0.468 3.412 ( 4.679 0.000 0.000) 4.679 3.769 ( -2.037 -0.000 0.000) 2.037 3.789 ( 6.566 0.000 0.000) 6.566 3.789 ( 1.031 0.000 0.000) 1.031 3.917 ( 5.857 0.000 0.000) 5.857 4.056 ( -3.509 -0.000 0.000) 3.509 4.100 ( -6.113 -0.000 0.000) 6.113 4.208 ( 0.551 0.000 0.000) 0.551 4.454 ( -4.189 -0.000 0.000) 4.189 4.695 ( -4.199 -0.000 0.000) 4.199 4.771 ( 0.964 0.000 0.000) 0.964 4.882 ( 0.521 0.000 0.000) 0.521 4.921 ( -1.659 -0.000 0.000) 1.659 4.952 ( 3.939 0.000 0.000) 3.939 5.276 ( -4.518 -0.000 0.000) 4.518 5.423 ( 9.162 0.000 0.000) 9.162 5.852 ( 3.330 0.000 0.000) 3.330 5.994 ( -2.592 -0.000 0.000) 2.592 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -2.961 0.312 0.000) 2.977 0.846 ( -0.269 0.451 0.000) 0.525 0.856 ( -4.226 -0.939 0.000) 4.329 1.179 ( -14.075 0.049 0.000) 14.075 1.217 ( -2.625 -1.939 0.000) 3.263 1.400 ( -5.727 -0.692 0.000) 5.769 1.468 ( 3.063 -1.805 0.000) 3.556 1.605 ( -1.511 0.283 0.000) 1.538 1.691 ( -2.548 0.936 0.000) 2.715 1.720 ( 0.585 0.006 0.000) 0.585 1.836 ( -6.399 2.417 0.000) 6.841 1.870 ( -7.140 -1.213 0.000) 7.243 2.185 ( -9.190 0.962 0.000) 9.240 2.250 ( -5.002 0.448 0.000) 5.022 2.514 ( -18.011 -0.038 0.000) 18.011 2.518 ( 3.178 -0.052 0.000) 3.179 2.627 ( -11.194 0.124 0.000) 11.195 3.148 ( 0.710 0.186 0.000) 0.734 3.500 ( 3.857 0.147 0.000) 3.860 3.768 ( 1.160 0.048 0.000) 1.161 3.807 ( 0.847 0.014 0.000) 0.847 3.821 ( -1.255 0.217 0.000) 1.273 3.946 ( -7.689 -0.056 0.000) 7.689 4.036 ( -0.559 0.085 0.000) 0.565 4.140 ( 14.190 0.633 0.000) 14.204 4.235 ( 2.423 0.021 0.000) 2.423 4.363 ( -5.881 -0.867 0.000) 5.944 4.633 ( -1.883 -0.062 0.000) 1.884 4.757 ( -2.052 0.113 0.000) 2.055 4.883 ( -2.652 -0.218 0.000) 2.661 4.887 ( -0.021 -0.095 0.000) 0.097 5.005 ( -0.345 -1.125 0.000) 1.177 5.180 ( -4.325 -1.044 0.000) 4.449 5.607 ( 10.142 0.035 0.000) 10.142 5.920 ( 2.791 1.572 0.000) 3.203 5.944 ( -1.586 -1.684 0.000) 2.314 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -11.411 -1.129 0.000) 11.467 0.785 ( 0.737 7.452 0.000) 7.488 0.858 ( -3.338 1.204 0.000) 3.548 0.908 ( -8.796 -2.256 0.000) 9.081 1.165 ( -6.107 -5.061 0.000) 7.931 1.296 ( -4.627 -1.359 0.000) 4.823 1.513 ( -0.817 -1.111 0.000) 1.379 1.585 ( -0.663 0.773 0.000) 1.018 1.638 ( -7.231 4.663 0.000) 8.604 1.678 ( -1.007 0.736 0.000) 1.247 1.698 ( -3.796 -0.371 0.000) 3.814 1.733 ( -7.434 -3.022 0.000) 8.025 2.041 ( -4.219 0.159 0.000) 4.222 2.136 ( -6.502 0.157 0.000) 6.504 2.196 ( -13.405 -0.092 0.000) 13.405 2.395 ( -12.088 0.145 0.000) 12.089 2.566 ( 1.804 -0.324 0.000) 1.833 3.167 ( 1.569 0.442 0.000) 1.630 3.543 ( 0.729 0.239 0.000) 0.767 3.731 ( -8.699 0.134 0.000) 8.700 3.757 ( -5.115 0.955 0.000) 5.204 3.823 ( 0.840 -0.105 0.000) 0.846 3.836 ( 0.019 -0.154 0.000) 0.155 4.061 ( 2.279 0.068 0.000) 2.280 4.187 ( -12.418 -1.901 0.000) 12.563 4.296 ( 3.625 0.113 0.000) 3.626 4.398 ( 9.738 -1.183 0.000) 9.809 4.632 ( 1.871 0.245 0.000) 1.887 4.711 ( -2.141 0.490 0.000) 2.197 4.819 ( -4.211 -0.716 0.000) 4.271 4.887 ( 0.008 -0.370 0.000) 0.370 4.898 ( -10.351 -4.911 0.000) 11.457 5.180 ( 2.437 -0.260 0.000) 2.450 5.809 ( 10.780 0.382 0.000) 10.787 5.886 ( -2.294 -0.394 0.000) 2.328 6.008 ( 3.978 0.264 0.000) 3.987 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -18.638 -0.683 0.000) 18.650 0.713 ( -5.876 -3.227 0.000) 6.704 0.728 ( -2.054 13.816 0.000) 13.968 0.924 ( 2.256 -1.669 0.000) 2.807 1.012 ( -8.736 1.056 0.000) 8.800 1.273 ( 1.790 2.081 0.000) 2.745 1.435 ( -4.831 2.842 0.000) 5.605 1.473 ( -6.738 0.865 0.000) 6.793 1.557 ( -4.892 0.852 0.000) 4.966 1.582 ( -3.833 -0.274 0.000) 3.843 1.637 ( -3.072 -6.387 0.000) 7.087 1.757 ( 4.755 -1.716 0.000) 5.055 2.011 ( -6.471 -1.271 0.000) 6.595 2.041 ( -3.394 -0.257 0.000) 3.404 2.050 ( 4.637 -2.279 0.000) 5.167 2.195 ( -7.799 -0.135 0.000) 7.800 2.594 ( 0.897 -0.692 0.000) 1.133 3.202 ( 2.058 0.500 0.000) 2.118 3.537 ( -0.727 0.151 0.000) 0.743 3.545 ( -8.366 0.105 0.000) 8.367 3.631 ( -6.471 0.946 0.000) 6.540 3.824 ( -25.574 -7.331 0.000) 26.604 3.839 ( 0.569 -0.424 0.000) 0.710 3.859 ( 1.210 -0.067 0.000) 1.211 4.132 ( 2.995 1.075 0.000) 3.182 4.358 ( 2.514 0.268 0.000) 2.528 4.532 ( 4.334 -0.775 0.000) 4.403 4.661 ( -0.944 1.071 0.000) 1.427 4.678 ( -1.696 1.400 0.000) 2.199 4.702 ( -6.443 -1.550 0.000) 6.627 4.804 ( -0.777 -5.079 0.000) 5.138 4.892 ( 0.198 -0.758 0.000) 0.783 5.227 ( 1.925 -0.041 0.000) 1.925 5.856 ( -1.212 -1.105 0.000) 1.640 5.998 ( 8.346 0.457 0.000) 8.358 6.069 ( 2.531 1.107 0.000) 2.763 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.129 ( -0.000 -1.856 0.000) 1.856 0.614 ( 0.000 10.731 0.000) 10.731 0.678 ( -0.000 -4.666 0.000) 4.666 0.875 ( 0.000 16.026 0.000) 16.026 0.966 ( -0.000 -2.976 0.000) 2.976 1.307 ( 0.000 2.161 0.000) 2.161 1.339 ( 0.000 6.770 0.000) 6.770 1.408 ( -0.000 -4.628 0.000) 4.628 1.469 ( -0.000 -0.080 0.000) 0.080 1.564 ( 0.000 1.197 0.000) 1.197 1.655 ( -0.000 -7.593 0.000) 7.593 1.837 ( -0.000 -1.855 0.000) 1.855 1.936 ( -0.000 -3.122 0.000) 3.122 2.019 ( -0.000 -0.462 0.000) 0.462 2.100 ( 0.000 0.310 0.000) 0.310 2.197 ( -0.000 -8.064 0.000) 8.064 2.608 ( -0.000 -0.942 0.000) 0.942 3.225 ( 0.000 0.402 0.000) 0.402 3.457 ( 0.000 0.179 0.000) 0.179 3.463 ( 0.000 0.220 0.000) 0.220 3.528 ( 0.000 0.048 0.000) 0.048 3.563 ( 0.000 0.065 0.000) 0.065 3.847 ( -0.000 -0.638 0.000) 0.638 3.872 ( -0.000 -0.088 0.000) 0.088 4.158 ( 0.000 1.461 0.000) 1.461 4.381 ( 0.000 0.376 0.000) 0.376 4.589 ( 0.000 0.128 0.000) 0.128 4.609 ( 0.000 0.133 0.000) 0.133 4.628 ( -0.000 -0.328 0.000) 0.328 4.674 ( 0.000 1.060 0.000) 1.060 4.837 ( -0.000 -4.641 0.000) 4.641 4.899 ( -0.000 -1.031 0.000) 1.031 5.246 ( 0.000 0.035 0.000) 0.035 5.852 ( -0.000 -1.583 0.000) 1.583 6.086 ( -0.000 -0.053 0.000) 0.053 6.087 ( 0.000 1.682 0.000) 1.682 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -11.357 -0.000 0.000) 11.357 0.832 ( 3.771 0.000 0.000) 3.771 0.872 ( 1.670 0.000 0.000) 1.670 0.889 ( -14.319 -0.000 0.000) 14.319 1.129 ( -8.000 -0.000 0.000) 8.000 1.292 ( -3.366 -0.000 0.000) 3.366 1.505 ( 0.411 0.000 0.000) 0.411 1.589 ( -0.623 -0.000 0.000) 0.623 1.672 ( -2.343 -0.000 0.000) 2.343 1.686 ( -7.040 -0.000 0.000) 7.040 1.696 ( -3.896 -0.000 0.000) 3.896 1.707 ( -7.893 -0.000 0.000) 7.893 2.041 ( -4.763 -0.000 0.000) 4.763 2.137 ( -6.800 -0.000 0.000) 6.800 2.195 ( -13.405 -0.000 0.000) 13.405 2.396 ( -12.116 -0.000 0.000) 12.116 2.564 ( 1.744 0.000 0.000) 1.744 3.170 ( 1.565 0.000 0.000) 1.565 3.544 ( 0.700 0.000 0.000) 0.700 3.731 ( -8.769 -0.000 0.000) 8.769 3.762 ( -4.995 -0.000 0.000) 4.995 3.822 ( 0.768 0.000 0.000) 0.768 3.835 ( 0.110 0.000 0.000) 0.110 4.061 ( 1.821 0.000 0.000) 1.821 4.177 ( -13.743 -0.000 0.000) 13.743 4.297 ( 3.651 0.000 0.000) 3.651 4.391 ( 10.344 0.000 0.000) 10.344 4.634 ( 2.118 0.000 0.000) 2.118 4.713 ( -2.008 -0.000 0.000) 2.008 4.816 ( -4.124 -0.000 0.000) 4.124 4.872 ( -10.536 -0.000 0.000) 10.536 4.885 ( -0.048 -0.000 0.000) 0.048 5.178 ( 2.582 0.000 0.000) 2.582 5.811 ( 10.824 0.000 0.000) 10.824 5.884 ( -2.493 -0.000 0.000) 2.493 6.009 ( 4.214 0.000 0.000) 4.214 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -19.113 -0.707 0.000) 19.126 0.691 ( -6.719 -1.043 0.000) 6.800 0.862 ( -6.680 10.601 0.000) 12.530 0.913 ( 2.271 -0.473 0.000) 2.320 0.981 ( 0.871 -5.947 0.000) 6.010 1.290 ( 2.377 1.018 0.000) 2.586 1.461 ( -7.871 1.866 0.000) 8.089 1.491 ( -3.866 1.743 0.000) 4.241 1.563 ( -7.704 0.287 0.000) 7.709 1.578 ( -5.298 -4.005 0.000) 6.641 1.580 ( -0.955 -0.119 0.000) 0.962 1.745 ( 4.605 -0.601 0.000) 4.644 2.001 ( -7.034 -0.504 0.000) 7.052 2.029 ( 3.154 -1.181 0.000) 3.368 2.039 ( -3.475 -0.095 0.000) 3.476 2.194 ( -8.110 -0.034 0.000) 8.110 2.589 ( 0.834 -0.255 0.000) 0.872 3.205 ( 1.969 0.175 0.000) 1.977 3.539 ( -0.784 0.056 0.000) 0.786 3.546 ( -8.365 0.037 0.000) 8.365 3.640 ( -6.698 0.582 0.000) 6.724 3.771 ( -24.218 -2.594 0.000) 24.356 3.835 ( 0.492 -0.159 0.000) 0.517 3.859 ( 1.218 -0.020 0.000) 1.218 4.140 ( 3.211 0.478 0.000) 3.246 4.359 ( 2.540 0.096 0.000) 2.542 4.525 ( 4.493 -0.385 0.000) 4.510 4.672 ( -1.447 1.004 0.000) 1.761 4.687 ( -4.542 -1.110 0.000) 4.676 4.691 ( -2.964 0.917 0.000) 3.103 4.764 ( 0.175 -2.157 0.000) 2.164 4.886 ( 0.125 -0.282 0.000) 0.309 5.226 ( 1.979 -0.014 0.000) 1.979 5.848 ( -1.296 -0.376 0.000) 1.349 6.001 ( 8.137 0.128 0.000) 8.138 6.077 ( 2.681 0.381 0.000) 2.708 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.091 ( -0.000 -4.942 0.000) 4.942 0.636 ( -0.000 -2.926 0.000) 2.926 0.706 ( 0.000 6.309 0.000) 6.309 0.945 ( -0.000 -1.076 0.000) 1.076 1.015 ( 0.000 9.902 0.000) 9.902 1.326 ( 0.000 1.322 0.000) 1.322 1.364 ( -0.000 -3.233 0.000) 3.233 1.412 ( 0.000 6.993 0.000) 6.993 1.468 ( -0.000 -0.046 0.000) 0.046 1.571 ( -0.000 -8.048 0.000) 8.048 1.573 ( 0.000 0.516 0.000) 0.516 1.820 ( -0.000 -1.134 0.000) 1.134 1.911 ( -0.000 -1.661 0.000) 1.661 2.015 ( -0.000 -0.267 0.000) 0.267 2.103 ( 0.000 0.168 0.000) 0.168 2.123 ( -0.000 -5.514 0.000) 5.514 2.599 ( -0.000 -0.550 0.000) 0.550 3.228 ( 0.000 0.221 0.000) 0.221 3.458 ( 0.000 0.104 0.000) 0.104 3.465 ( 0.000 0.129 0.000) 0.129 3.529 ( 0.000 0.027 0.000) 0.027 3.563 ( 0.000 0.036 0.000) 0.036 3.842 ( -0.000 -0.377 0.000) 0.377 3.871 ( -0.000 -0.038 0.000) 0.038 4.172 ( 0.000 1.106 0.000) 1.106 4.384 ( 0.000 0.209 0.000) 0.209 4.590 ( 0.000 0.074 0.000) 0.074 4.610 ( 0.000 0.076 0.000) 0.076 4.623 ( -0.000 -0.495 0.000) 0.495 4.684 ( 0.000 0.673 0.000) 0.673 4.797 ( -0.000 -2.700 0.000) 2.700 4.890 ( -0.000 -0.612 0.000) 0.612 5.246 ( 0.000 0.023 0.000) 0.023 5.839 ( -0.000 -0.814 0.000) 0.814 6.086 ( -0.000 -0.030 0.000) 0.030 6.100 ( 0.000 0.887 0.000) 0.887 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.051 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.940 ( -0.000 -0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.346 ( -0.000 -0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.482 ( -0.000 -0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 4.179 ( -0.000 -0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/129) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.139 ( 0.000 0.000 8.304) 8.304 0.425 ( 0.000 0.000 18.615) 18.615 0.553 ( 0.000 0.000 2.368) 2.368 0.828 ( 0.000 0.000 13.790) 13.790 1.106 ( 0.000 0.000 -10.524) 10.524 1.147 ( 0.000 0.000 -2.852) 2.852 1.238 ( 0.000 0.000 9.045) 9.045 1.503 ( 0.000 0.000 1.799) 1.799 1.536 ( 0.000 0.000 0.051) 0.051 1.618 ( 0.000 0.000 4.064) 4.064 1.768 ( 0.000 0.000 -3.523) 3.523 1.929 ( 0.000 0.000 2.643) 2.643 1.970 ( 0.000 0.000 -6.664) 6.664 2.050 ( 0.000 0.000 -0.601) 0.601 2.050 ( 0.000 0.000 -0.586) 0.586 2.062 ( 0.000 0.000 -2.208) 2.208 2.716 ( 0.000 0.000 1.299) 1.299 3.054 ( 0.000 0.000 -11.845) 11.845 3.454 ( 0.000 0.000 0.210) 0.210 3.457 ( 0.000 0.000 0.093) 0.093 3.530 ( 0.000 0.000 0.309) 0.309 3.554 ( 0.000 0.000 -0.531) 0.531 3.894 ( 0.000 0.000 1.511) 1.511 4.044 ( 0.000 0.000 -5.092) 5.092 4.378 ( 0.000 0.000 5.790) 5.790 4.586 ( 0.000 0.000 0.133) 0.133 4.600 ( 0.000 0.000 -0.354) 0.354 4.639 ( 0.000 0.000 1.002) 1.002 4.639 ( 0.000 0.000 0.754) 0.754 4.675 ( 0.000 0.000 -7.916) 7.916 5.062 ( 0.000 0.000 6.722) 6.722 5.254 ( 0.000 0.000 -0.109) 0.109 5.399 ( 0.000 0.000 0.023) 0.023 5.657 ( 0.000 0.000 -8.436) 8.436 6.033 ( 0.000 0.000 4.773) 4.773 6.168 ( 0.000 0.000 -1.488) 1.488 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 15.113 -1.762 3.956) 15.722 0.505 ( 9.003 -2.380 9.242) 13.120 0.704 ( 10.466 -1.505 -1.935) 10.750 0.995 ( 15.950 -1.295 15.416) 22.220 1.034 ( -3.613 0.363 -6.405) 7.363 1.237 ( 4.968 1.420 -0.139) 5.169 1.262 ( 3.139 -2.066 5.723) 6.846 1.567 ( 1.084 0.356 3.910) 4.073 1.577 ( 5.772 0.428 -0.731) 5.833 1.595 ( 2.539 0.744 1.970) 3.298 1.761 ( -0.009 0.439 -2.299) 2.340 1.939 ( 0.048 1.566 1.047) 1.884 1.991 ( -2.095 0.061 -1.587) 2.629 1.998 ( 2.461 -0.339 -5.280) 5.836 2.058 ( 1.887 -0.117 0.753) 2.035 2.159 ( 7.590 0.076 -2.384) 7.956 2.679 ( -2.113 -0.141 3.303) 3.923 3.034 ( -1.736 -0.538 -11.178) 11.324 3.537 ( 0.946 -0.076 0.550) 1.097 3.540 ( 8.023 -0.100 0.035) 8.024 3.591 ( 3.541 -0.014 -1.386) 3.803 3.639 ( 10.416 -0.115 -7.930) 13.092 3.886 ( -0.769 0.005 1.759) 1.920 4.025 ( -2.184 0.049 -4.353) 4.871 4.333 ( -3.358 0.803 3.963) 5.256 4.508 ( -6.856 0.583 -1.941) 7.149 4.566 ( -1.934 -0.113 3.707) 4.183 4.634 ( -0.732 -0.292 0.400) 0.884 4.649 ( 1.222 0.048 0.580) 1.354 4.709 ( 2.668 -0.263 -5.024) 5.694 5.057 ( 0.182 1.645 7.266) 7.452 5.279 ( 0.440 0.687 2.547) 2.675 5.383 ( 1.055 7.444 -3.750) 8.402 5.641 ( -2.497 -2.329 -8.807) 9.446 6.028 ( -0.484 -0.421 4.012) 4.063 6.095 ( -5.071 0.419 2.942) 5.878 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 15.082 1.867 2.649) 15.426 0.709 ( 9.088 -1.408 1.656) 9.345 0.926 ( 10.710 -0.436 -1.283) 10.795 0.981 ( -0.115 0.046 -2.505) 2.508 1.290 ( 6.405 0.431 -1.199) 6.531 1.361 ( 14.097 -2.380 16.448) 21.793 1.384 ( 6.221 -3.534 -1.565) 7.324 1.598 ( 3.187 -0.413 4.408) 5.455 1.645 ( 1.312 1.855 -3.390) 4.081 1.684 ( 6.547 4.504 3.283) 8.597 1.780 ( 1.726 0.514 -0.407) 1.846 1.888 ( -2.804 3.521 -0.175) 4.505 1.956 ( -1.344 -3.006 -1.238) 3.518 2.079 ( 4.106 -1.581 -1.159) 4.550 2.203 ( 13.653 0.103 0.380) 13.659 2.336 ( 9.836 -0.053 -3.730) 10.520 2.649 ( -0.909 -0.084 4.334) 4.429 3.011 ( -0.833 -0.833 -10.071) 10.139 3.549 ( -0.141 -0.307 1.975) 2.004 3.666 ( 3.852 -0.335 -3.003) 4.896 3.714 ( 8.041 -0.346 -0.485) 8.063 3.775 ( 4.101 -0.359 -4.061) 5.782 3.871 ( -0.186 0.190 1.517) 1.540 3.961 ( -3.833 -0.048 -3.961) 5.512 4.273 ( -2.188 1.092 0.617) 2.522 4.338 ( -10.103 -0.176 -1.409) 10.202 4.540 ( -0.885 0.072 5.905) 5.971 4.626 ( -0.057 -0.159 0.363) 0.400 4.689 ( 2.786 -0.065 0.028) 2.787 4.762 ( 2.606 -0.205 -3.975) 4.757 5.053 ( 0.071 1.146 7.543) 7.629 5.235 ( -4.196 -0.019 5.795) 7.155 5.372 ( 1.643 7.801 -6.417) 10.234 5.582 ( -4.971 -2.437 -8.156) 9.858 6.006 ( -3.775 0.581 4.029) 5.552 6.023 ( -0.147 0.193 2.549) 2.560 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 3.392 -0.273 0.633) 3.461 0.898 ( 5.761 2.333 -1.737) 6.454 0.979 ( 7.616 3.204 3.057) 8.810 1.172 ( 11.159 0.395 -2.093) 11.360 1.423 ( 8.698 0.507 2.034) 8.947 1.514 ( 4.434 -3.595 -2.598) 6.271 1.545 ( 3.870 -1.731 7.498) 8.614 1.629 ( -0.334 4.080 -1.182) 4.261 1.648 ( 0.937 3.565 -0.169) 3.690 1.764 ( 2.539 1.539 4.021) 4.998 1.782 ( -2.142 0.719 2.294) 3.219 1.858 ( 1.289 -0.059 -1.376) 1.886 2.049 ( 9.785 -5.736 4.346) 12.146 2.168 ( 4.110 -2.270 0.008) 4.695 2.463 ( 1.381 -0.082 -2.925) 3.236 2.518 ( 17.572 0.197 -0.742) 17.589 2.686 ( 5.923 -0.106 4.451) 7.410 3.013 ( 0.525 -0.648 -9.124) 9.162 3.518 ( -3.463 -0.412 3.307) 4.806 3.712 ( 0.003 -0.313 -4.092) 4.104 3.795 ( 1.107 -0.325 0.560) 1.283 3.811 ( -0.324 -0.203 0.623) 0.731 3.904 ( 1.659 0.124 -3.116) 3.533 3.922 ( 0.660 -0.186 -5.798) 5.839 4.155 ( -6.269 -0.120 3.629) 7.245 4.252 ( -0.144 0.277 -0.027) 0.313 4.535 ( 0.727 0.285 6.552) 6.599 4.641 ( 1.745 0.160 -0.175) 1.761 4.741 ( 2.096 -0.074 -0.333) 2.123 4.805 ( 1.671 -0.050 -3.150) 3.567 5.044 ( -0.518 0.805 6.798) 6.865 5.138 ( -5.568 0.478 5.370) 7.751 5.353 ( -0.149 5.191 -5.655) 7.678 5.483 ( -6.253 -1.787 -6.888) 9.473 5.939 ( -2.848 0.614 4.452) 5.321 6.025 ( 0.587 1.028 0.571) 1.314 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.316 0.198 0.797) 0.880 0.912 ( -0.528 0.068 -1.134) 1.252 1.154 ( 9.012 5.881 3.573) 11.339 1.342 ( 7.093 3.448 -2.208) 8.190 1.499 ( -2.181 4.794 -1.826) 5.574 1.526 ( -2.296 3.281 -0.056) 4.005 1.625 ( 5.799 2.152 5.298) 8.144 1.668 ( 4.079 -1.024 0.160) 4.208 1.676 ( 6.461 -0.931 1.621) 6.726 1.737 ( -1.150 -0.636 3.534) 3.770 1.797 ( 0.037 -3.912 1.193) 4.090 1.867 ( -1.778 -4.669 -0.723) 5.049 2.255 ( 3.844 -1.809 -1.232) 4.423 2.269 ( 6.324 -2.765 0.626) 6.930 2.436 ( -1.191 -0.357 4.398) 4.571 2.822 ( 7.399 -0.295 2.402) 7.785 2.825 ( 12.369 0.030 -1.346) 12.442 3.029 ( 0.694 -0.162 -8.264) 8.295 3.434 ( -4.841 -0.177 3.027) 5.712 3.653 ( -6.052 -0.253 -6.016) 8.538 3.794 ( -0.839 0.044 0.593) 1.029 3.821 ( 2.130 0.114 1.019) 2.365 3.884 ( -1.156 0.062 -1.198) 1.666 3.980 ( 4.799 -0.018 -5.315) 7.160 4.132 ( 1.398 -0.075 5.241) 5.425 4.271 ( 2.075 0.014 0.958) 2.285 4.569 ( 2.893 0.291 7.067) 7.642 4.692 ( 3.609 0.246 -0.892) 3.726 4.755 ( -0.882 -0.165 -0.465) 1.011 4.824 ( 0.240 0.112 -2.591) 2.605 5.018 ( -3.873 0.758 4.488) 5.977 5.034 ( -2.485 0.212 5.471) 6.013 5.307 ( -3.022 2.014 -4.445) 5.740 5.374 ( -4.957 0.018 -6.487) 8.164 5.890 ( -1.936 0.490 4.818) 5.215 6.031 ( 0.557 1.208 -1.008) 1.669 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.031 -0.018 0.800) 0.801 0.895 ( -1.249 -0.420 -0.559) 1.432 1.205 ( -0.408 5.358 4.808) 7.211 1.396 ( 1.639 3.459 -0.750) 3.901 1.456 ( -1.070 2.434 0.632) 2.733 1.470 ( 0.395 3.376 -0.964) 3.533 1.695 ( 2.237 0.919 2.115) 3.213 1.698 ( 1.450 1.025 2.908) 3.407 1.743 ( 0.334 -0.910 1.531) 1.813 1.819 ( 0.626 -4.304 0.282) 4.358 1.843 ( -0.406 -4.854 -0.332) 4.883 1.885 ( 8.728 -0.782 0.772) 8.797 2.238 ( -7.009 -0.668 -2.304) 7.408 2.320 ( 2.060 -0.902 -2.543) 3.395 2.497 ( 3.859 -0.814 7.373) 8.362 2.911 ( 2.671 -0.332 3.392) 4.330 3.001 ( 4.459 0.345 -6.094) 7.559 3.043 ( 1.407 -0.210 -4.564) 4.780 3.358 ( -2.777 0.036 2.091) 3.476 3.537 ( -4.774 -0.204 -5.285) 7.125 3.780 ( -0.537 0.095 0.756) 0.932 3.859 ( 0.500 0.431 -2.254) 2.349 3.920 ( 5.467 0.139 3.382) 6.430 4.078 ( 4.440 0.147 -4.988) 6.679 4.140 ( -1.107 -0.111 5.387) 5.501 4.334 ( 4.492 -0.137 0.050) 4.494 4.623 ( 1.088 0.003 9.032) 9.097 4.723 ( -0.624 -0.068 -0.100) 0.635 4.764 ( 3.358 0.022 -1.108) 3.536 4.818 ( -0.551 0.198 -2.327) 2.399 4.914 ( -5.306 0.368 3.012) 6.112 5.030 ( 1.312 0.230 2.967) 3.252 5.207 ( -6.269 -0.278 -2.526) 6.764 5.311 ( -1.572 1.203 -6.856) 7.136 5.860 ( -1.014 0.254 5.048) 5.155 6.033 ( 0.189 0.772 -1.984) 2.137 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 -0.000 0.653) 0.653 0.880 ( 0.000 -0.000 -0.209) 0.209 1.169 ( 0.000 -0.000 5.420) 5.420 1.396 ( 0.000 -0.000 -2.004) 2.004 1.442 ( 0.000 -0.000 0.920) 0.920 1.471 ( 0.000 -0.000 1.318) 1.318 1.693 ( 0.000 -0.000 4.390) 4.390 1.736 ( 0.000 0.000 0.084) 0.084 1.743 ( 0.000 -0.000 1.263) 1.263 1.840 ( 0.000 -0.000 0.259) 0.259 1.842 ( 0.000 -0.000 -0.219) 0.219 2.057 ( 0.000 -0.000 -7.311) 7.311 2.096 ( 0.000 -0.000 5.836) 5.836 2.342 ( 0.000 -0.000 -2.829) 2.829 2.536 ( 0.000 -0.000 5.990) 5.990 2.935 ( 0.000 -0.000 2.917) 2.917 3.024 ( 0.000 -0.000 -8.963) 8.963 3.073 ( 0.000 -0.000 -1.137) 1.137 3.331 ( 0.000 -0.000 1.700) 1.700 3.491 ( 0.000 -0.000 -4.707) 4.707 3.774 ( 0.000 -0.000 0.884) 0.884 3.860 ( 0.000 -0.000 -2.404) 2.404 4.004 ( -0.000 -0.000 1.609) 1.609 4.107 ( 0.000 -0.000 6.879) 6.879 4.123 ( 0.000 -0.000 -3.500) 3.500 4.402 ( 0.000 -0.000 -3.659) 3.659 4.598 ( 0.000 -0.000 9.864) 9.864 4.757 ( 0.000 -0.000 4.931) 4.931 4.802 ( -0.000 -0.000 -3.707) 3.707 4.807 ( 0.000 -0.000 1.000) 1.000 4.838 ( 0.000 -0.000 -0.085) 0.085 5.080 ( 0.000 -0.000 -1.551) 1.551 5.106 ( 0.000 -0.000 0.788) 0.788 5.293 ( 0.000 -0.000 -6.842) 6.842 5.849 ( 0.000 -0.000 5.109) 5.109 6.032 ( 0.000 -0.000 -2.306) 2.306 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.679 ( 16.029 0.000 1.939) 16.146 0.697 ( 9.430 0.000 2.258) 9.697 0.921 ( 12.739 0.000 -1.058) 12.783 0.983 ( -1.740 -0.000 -3.368) 3.791 1.293 ( 7.885 0.000 -2.747) 8.350 1.350 ( 12.494 0.000 18.898) 22.655 1.362 ( 6.217 0.000 -2.373) 6.654 1.595 ( 3.315 0.000 4.804) 5.837 1.654 ( 1.533 0.000 -3.171) 3.522 1.710 ( 7.974 0.000 3.569) 8.736 1.782 ( 1.411 0.000 -0.213) 1.427 1.923 ( -3.501 -0.000 -0.772) 3.586 1.924 ( -2.328 -0.000 -1.305) 2.669 2.070 ( 3.729 0.000 -1.048) 3.873 2.204 ( 13.752 0.000 0.349) 13.757 2.335 ( 9.810 0.000 -3.735) 10.497 2.648 ( -0.857 -0.000 4.157) 4.244 3.006 ( -0.749 -0.000 -10.193) 10.220 3.547 ( -0.171 -0.000 1.958) 1.965 3.664 ( 3.841 0.000 -2.993) 4.869 3.712 ( 7.968 0.000 -0.554) 7.987 3.773 ( 4.133 0.000 -4.225) 5.910 3.872 ( -0.125 -0.000 1.528) 1.533 3.961 ( -3.870 -0.000 -3.901) 5.495 4.279 ( -2.217 -0.000 0.534) 2.280 4.337 ( -10.477 -0.000 -1.495) 10.583 4.540 ( -0.820 -0.000 5.792) 5.850 4.625 ( 0.055 0.000 0.356) 0.360 4.689 ( 2.803 0.000 0.083) 2.804 4.761 ( 2.664 0.000 -4.186) 4.962 5.059 ( -0.187 -0.000 7.755) 7.757 5.235 ( -4.053 -0.000 5.624) 6.932 5.419 ( 0.200 0.000 -8.916) 8.918 5.565 ( -4.781 -0.000 -6.849) 8.353 6.009 ( -3.880 -0.000 4.352) 5.831 6.024 ( 0.186 0.000 2.578) 2.584 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 3.729 -0.129 0.796) 3.815 0.916 ( 3.493 0.833 -2.489) 4.369 1.007 ( 9.777 1.724 3.095) 10.400 1.173 ( 12.525 -0.140 -1.268) 12.589 1.431 ( 8.661 0.806 -0.412) 8.708 1.480 ( 5.191 -2.295 -2.293) 6.121 1.530 ( 4.922 -0.756 9.055) 10.334 1.661 ( 0.395 1.792 -1.004) 2.092 1.669 ( 2.678 0.565 0.783) 2.847 1.783 ( -1.193 0.810 1.682) 2.215 1.794 ( -2.886 1.616 2.295) 4.026 1.861 ( -2.678 0.555 -1.052) 2.930 1.996 ( 12.547 -3.421 5.640) 14.175 2.150 ( 4.387 -0.967 0.002) 4.492 2.462 ( 1.419 -0.031 -2.960) 3.283 2.520 ( 17.538 0.074 -0.732) 17.554 2.685 ( 5.830 -0.034 4.448) 7.333 3.008 ( 0.752 -0.240 -9.177) 9.211 3.515 ( -3.390 -0.154 3.318) 4.746 3.710 ( 0.105 -0.116 -4.132) 4.135 3.792 ( 1.294 -0.113 0.608) 1.434 3.809 ( -0.215 -0.076 0.549) 0.595 3.905 ( 1.528 0.049 -3.153) 3.504 3.921 ( 0.667 -0.068 -5.802) 5.841 4.155 ( -6.330 -0.033 3.769) 7.367 4.254 ( -0.238 0.089 0.067) 0.263 4.537 ( 0.749 0.101 6.314) 6.359 4.642 ( 1.823 0.060 -0.218) 1.837 4.740 ( 2.083 -0.015 -0.285) 2.102 4.805 ( 1.746 -0.025 -3.289) 3.724 5.050 ( -0.713 0.298 7.132) 7.174 5.140 ( -5.560 0.109 5.294) 7.678 5.399 ( -1.312 3.000 -7.779) 8.440 5.463 ( -6.084 -1.722 -5.875) 8.631 5.944 ( -2.903 0.276 4.886) 5.690 6.033 ( 0.682 0.365 0.639) 1.003 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.306 0.101 0.730) 0.798 0.913 ( -0.995 0.030 -1.206) 1.564 1.208 ( 9.242 4.030 3.058) 10.536 1.371 ( 7.731 1.889 -1.133) 8.038 1.538 ( 0.420 2.165 -1.999) 2.976 1.553 ( -0.209 1.573 0.035) 1.587 1.647 ( 8.463 1.001 5.601) 10.197 1.667 ( 2.757 1.204 0.198) 3.014 1.676 ( 0.895 1.638 0.404) 1.910 1.730 ( -1.217 -0.754 2.625) 2.990 1.760 ( -1.019 -2.904 1.330) 3.353 1.815 ( -3.310 -4.864 0.530) 5.907 2.239 ( 5.270 -1.127 -0.655) 5.428 2.244 ( 6.947 -1.734 0.657) 7.190 2.433 ( -1.614 -0.151 4.213) 4.514 2.819 ( 6.402 -0.203 3.158) 7.142 2.826 ( 13.282 0.057 -1.917) 13.420 3.028 ( 0.894 -0.090 -8.267) 8.316 3.432 ( -4.692 -0.105 3.150) 5.652 3.650 ( -6.043 -0.155 -5.860) 8.419 3.794 ( -0.802 0.031 0.619) 1.013 3.822 ( 2.395 0.049 1.196) 2.677 3.885 ( -1.113 0.046 -1.204) 1.640 3.980 ( 4.899 -0.010 -5.237) 7.171 4.131 ( 1.419 -0.033 5.266) 5.454 4.271 ( 1.967 0.003 1.046) 2.228 4.572 ( 2.824 0.171 6.942) 7.496 4.694 ( 3.563 0.147 -0.966) 3.695 4.754 ( -0.913 -0.089 -0.408) 1.004 4.825 ( 0.291 0.065 -2.616) 2.633 5.025 ( -4.325 0.599 4.723) 6.432 5.035 ( -2.294 -0.104 5.567) 6.022 5.325 ( -5.355 1.311 -4.293) 6.988 5.374 ( -3.284 -0.135 -7.521) 8.207 5.895 ( -2.048 0.350 5.322) 5.713 6.041 ( 0.398 0.674 -0.947) 1.229 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.006 0.022 0.659) 0.659 0.891 ( -1.266 -0.314 -0.549) 1.415 1.259 ( -1.918 4.429 4.249) 6.430 1.428 ( 0.072 2.292 0.238) 2.306 1.485 ( -1.691 3.252 0.954) 3.787 1.509 ( -1.469 3.749 -1.193) 4.200 1.688 ( 0.007 -1.574 2.251) 2.746 1.713 ( 2.701 0.122 0.721) 2.799 1.728 ( -0.332 -1.709 2.782) 3.282 1.784 ( 3.376 -1.952 0.086) 3.900 1.792 ( 0.175 -3.998 0.215) 4.007 1.881 ( 10.540 -0.282 0.920) 10.584 2.231 ( -6.708 -0.559 -2.477) 7.173 2.311 ( 2.522 -0.704 -2.693) 3.756 2.488 ( 4.170 -0.693 7.868) 8.931 2.909 ( 2.959 -0.125 3.654) 4.704 3.004 ( 4.611 0.213 -5.876) 7.472 3.041 ( 1.127 -0.191 -4.873) 5.006 3.358 ( -2.742 0.025 2.238) 3.540 3.535 ( -4.725 -0.176 -4.973) 6.862 3.781 ( -0.556 0.065 0.793) 0.971 3.863 ( 0.342 0.323 -2.344) 2.391 3.921 ( 5.603 0.104 3.537) 6.627 4.080 ( 4.462 0.116 -4.880) 6.613 4.139 ( -1.148 -0.075 5.377) 5.499 4.333 ( 4.495 -0.103 0.076) 4.497 4.623 ( 0.865 0.004 9.062) 9.103 4.723 ( -0.494 -0.044 -0.072) 0.501 4.764 ( 3.227 0.011 -1.193) 3.440 4.820 ( -0.528 0.145 -2.266) 2.331 4.917 ( -5.459 0.253 3.109) 6.287 5.032 ( 1.311 0.150 3.129) 3.396 5.205 ( -6.440 -0.123 -2.482) 6.903 5.322 ( -1.972 0.809 -7.416) 7.717 5.862 ( -1.156 0.218 5.393) 5.519 6.040 ( -0.155 0.553 -1.943) 2.026 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.107 0.264 0.598) 0.663 0.878 ( 0.321 -0.260 -0.153) 0.440 1.175 ( -3.072 0.929 5.461) 6.335 1.401 ( -1.198 0.752 -1.696) 2.209 1.438 ( -2.631 -0.626 0.830) 2.829 1.470 ( -1.696 -0.071 0.859) 1.902 1.692 ( 0.173 -0.186 4.095) 4.103 1.714 ( -2.335 -3.118 0.576) 3.938 1.738 ( 0.426 -1.090 1.372) 1.803 1.852 ( 2.729 1.535 -0.156) 3.135 1.856 ( 4.295 2.346 0.093) 4.894 2.057 ( -1.380 -0.025 -7.225) 7.356 2.096 ( 1.733 -0.043 5.727) 5.983 2.342 ( 0.446 -0.062 -2.860) 2.895 2.534 ( 0.304 -0.299 6.044) 6.059 2.937 ( 0.267 0.421 3.090) 3.130 3.022 ( -0.379 -0.392 -9.113) 9.129 3.073 ( 0.218 0.062 -1.169) 1.191 3.331 ( -0.051 -0.004 1.701) 1.702 3.491 ( 0.129 -0.034 -4.699) 4.701 3.774 ( -0.074 -0.010 0.882) 0.885 3.860 ( -0.258 0.026 -2.419) 2.433 4.004 ( -0.314 0.005 1.611) 1.641 4.107 ( 0.227 0.050 7.017) 7.021 4.123 ( -0.117 -0.038 -3.640) 3.642 4.402 ( 0.090 -0.010 -3.657) 3.658 4.598 ( 0.165 -0.002 9.867) 9.868 4.757 ( 0.040 0.005 4.925) 4.925 4.802 ( 0.630 -0.089 -3.090) 3.155 4.808 ( -0.744 0.116 0.361) 0.835 4.838 ( -0.289 -0.040 -0.063) 0.299 5.080 ( -1.107 -0.026 -1.528) 1.887 5.106 ( 1.196 0.037 0.766) 1.421 5.293 ( -0.712 0.010 -6.842) 6.879 5.849 ( -0.131 0.002 5.110) 5.111 6.032 ( -0.436 0.000 -2.305) 2.346 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.149 0.071 0.969) 0.983 0.899 ( 1.306 0.425 -0.546) 1.478 1.151 ( -1.654 -4.740 5.430) 7.395 1.361 ( -3.483 -2.995 -0.961) 4.693 1.429 ( 1.107 -2.642 -1.248) 3.125 1.440 ( -2.054 -2.305 -0.248) 3.098 1.672 ( -3.271 -2.191 2.833) 4.851 1.699 ( 0.384 0.100 3.228) 3.253 1.749 ( 0.041 0.226 1.270) 1.291 1.866 ( 0.348 4.048 0.006) 4.063 1.876 ( -8.202 1.348 0.588) 8.333 1.909 ( 0.665 3.605 -0.129) 3.668 2.245 ( 7.279 0.597 -2.158) 7.616 2.329 ( -1.515 0.845 -2.408) 2.968 2.505 ( -3.316 0.653 6.884) 7.669 2.916 ( -2.507 0.544 3.159) 4.069 2.997 ( -4.167 -0.436 -6.468) 7.707 3.045 ( -1.708 0.155 -4.165) 4.504 3.357 ( 2.818 -0.037 1.922) 3.411 3.539 ( 4.831 0.158 -5.623) 7.415 3.779 ( 0.520 -0.102 0.709) 0.885 3.854 ( -0.694 -0.417 -2.169) 2.315 3.918 ( -5.321 -0.137 3.191) 6.206 4.077 ( -4.423 -0.134 -5.124) 6.770 4.142 ( 1.078 0.123 5.414) 5.522 4.336 ( -4.486 0.133 0.021) 4.488 4.623 ( -1.336 -0.001 9.006) 9.104 4.724 ( 0.780 0.077 -0.131) 0.795 4.764 ( -3.520 -0.031 -1.024) 3.666 4.816 ( 0.581 -0.198 -2.396) 2.473 4.910 ( 5.115 -0.396 2.907) 5.897 5.027 ( -1.339 -0.259 2.771) 3.088 5.211 ( 6.206 0.469 -2.592) 6.742 5.297 ( 0.964 -1.375 -6.176) 6.400 5.857 ( 0.903 -0.201 4.636) 4.728 6.024 ( -0.608 -0.794 -2.024) 2.257 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.440 -0.310 0.862) 1.016 0.911 ( -0.129 -0.107 -1.043) 1.057 1.091 ( -8.157 -5.835 4.350) 10.932 1.301 ( -6.066 -4.106 -2.759) 7.827 1.447 ( 1.615 -4.665 -1.726) 5.229 1.486 ( 2.425 -4.221 -1.525) 5.101 1.608 ( -5.378 -1.082 7.629) 9.397 1.681 ( -3.499 1.328 -0.036) 3.743 1.687 ( -6.921 0.927 1.477) 7.137 1.744 ( 0.671 0.665 3.223) 3.358 1.840 ( -1.125 4.117 0.923) 4.367 1.911 ( 0.052 3.519 -1.044) 3.671 2.276 ( -3.142 1.937 -1.232) 3.891 2.299 ( -4.422 2.753 -0.310) 5.219 2.441 ( 0.457 0.629 4.762) 4.825 2.823 ( -12.777 -0.066 -1.496) 12.865 2.827 ( -7.128 0.388 2.309) 7.502 3.031 ( -0.410 0.197 -8.255) 8.268 3.436 ( 5.038 0.197 2.856) 5.795 3.655 ( 6.076 0.266 -6.217) 8.697 3.793 ( 0.912 -0.033 0.545) 1.063 3.820 ( -1.779 -0.180 0.802) 1.960 3.884 ( 1.216 -0.043 -1.229) 1.730 3.980 ( -4.666 0.022 -5.423) 7.154 4.133 ( -1.359 0.118 5.207) 5.382 4.270 ( -2.240 -0.033 0.839) 2.392 4.566 ( -2.995 -0.330 7.241) 7.843 4.689 ( -3.672 -0.265 -0.810) 3.770 4.757 ( 0.874 0.212 -0.530) 1.043 4.822 ( -0.181 -0.135 -2.552) 2.562 5.010 ( 3.780 -0.797 4.205) 5.711 5.030 ( 2.110 -0.536 5.257) 5.690 5.285 ( 0.866 -2.127 -3.983) 4.598 5.373 ( 6.259 -0.177 -5.665) 8.443 5.885 ( 1.864 -0.369 4.084) 4.505 6.017 ( -0.803 -1.476 -1.066) 1.990 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -3.010 -0.271 0.242) 3.032 0.871 ( -7.848 -2.397 -0.573) 8.225 0.947 ( -5.037 -2.573 3.096) 6.448 1.164 ( -9.232 -1.035 -2.878) 9.726 1.417 ( -8.262 -0.910 3.315) 8.948 1.538 ( -0.629 -0.906 1.383) 1.769 1.552 ( 0.286 -2.051 0.940) 2.274 1.592 ( -3.490 -0.667 1.238) 3.763 1.610 ( -1.927 -1.732 -0.174) 2.597 1.764 ( -5.196 1.228 3.848) 6.582 1.775 ( 1.065 -0.434 2.132) 2.422 1.861 ( -3.733 0.425 -1.534) 4.058 2.108 ( -9.163 5.283 3.517) 11.146 2.194 ( -3.988 2.489 -0.003) 4.701 2.464 ( -1.340 0.110 -2.856) 3.156 2.516 ( -17.635 -0.260 -0.752) 17.653 2.688 ( -6.056 0.171 4.463) 7.525 3.021 ( -0.159 0.864 -9.035) 9.078 3.524 ( 3.581 0.540 3.280) 4.886 3.716 ( 0.183 0.416 -4.025) 4.050 3.799 ( -0.765 0.487 0.472) 1.022 3.813 ( 0.516 0.258 0.730) 0.931 3.902 ( -1.910 -0.143 -3.056) 3.607 3.924 ( -0.623 0.263 -5.785) 5.825 4.157 ( 6.197 0.260 3.351) 7.050 4.248 ( -0.067 -0.487 -0.189) 0.526 4.532 ( -0.712 -0.417 7.008) 7.056 4.639 ( -1.612 -0.207 -0.098) 1.628 4.742 ( -2.084 0.196 -0.396) 2.130 4.806 ( -1.576 0.016 -2.927) 3.324 5.033 ( 0.182 -1.075 6.265) 6.359 5.129 ( 5.300 -1.340 5.258) 7.585 5.296 ( -1.662 -5.382 -3.307) 6.532 5.499 ( 6.689 1.218 -7.163) 9.876 5.933 ( 2.812 -0.518 3.684) 4.664 6.012 ( -0.420 -1.499 0.487) 1.632 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -13.074 0.025 3.177) 13.455 0.723 ( -7.656 1.172 0.926) 7.800 0.920 ( -4.838 -1.650 -1.048) 5.218 0.989 ( -4.609 1.539 -0.695) 4.908 1.286 ( -5.333 -0.259 2.117) 5.744 1.399 ( -14.900 4.546 13.718) 20.757 1.429 ( -6.416 4.741 -2.057) 8.239 1.598 ( -2.414 -1.548 1.945) 3.465 1.615 ( -0.656 -3.827 -4.034) 5.599 1.629 ( -4.910 -4.128 4.095) 7.611 1.772 ( -2.427 -0.955 -0.888) 2.755 1.851 ( 2.130 -3.256 0.991) 4.015 1.985 ( -1.217 2.464 -1.110) 2.964 2.098 ( -5.106 1.702 -1.382) 5.557 2.202 ( -13.407 -0.196 0.462) 13.416 2.337 ( -9.891 0.103 -3.726) 10.570 2.650 ( 1.037 0.170 4.819) 4.932 3.023 ( 1.043 1.370 -9.754) 9.905 3.554 ( 0.061 0.508 2.014) 2.078 3.671 ( -3.875 0.619 -3.048) 4.969 3.719 ( -8.258 0.602 -0.307) 8.285 3.780 ( -4.046 0.574 -3.620) 5.460 3.869 ( 0.376 -0.283 1.494) 1.566 3.962 ( 3.743 0.118 -4.134) 5.578 4.257 ( 1.756 -1.917 0.998) 2.785 4.341 ( 9.442 0.294 -1.328) 9.540 4.538 ( 1.031 -0.211 6.297) 6.384 4.628 ( 0.355 0.271 0.370) 0.580 4.690 ( -2.704 0.264 -0.069) 2.717 4.765 ( -2.496 0.210 -3.454) 4.267 5.036 ( -0.869 -2.052 6.969) 7.317 5.231 ( 4.233 -2.068 5.826) 7.492 5.277 ( -4.147 -8.473 -2.099) 9.664 5.606 ( 5.101 1.954 -9.251) 10.743 5.999 ( 3.814 -0.625 3.524) 5.230 6.020 ( 0.770 -0.412 2.219) 2.384 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -9.131 6.489 5.407) 12.438 0.544 ( -7.957 4.214 6.834) 11.304 0.733 ( -10.041 3.783 -1.251) 10.803 1.014 ( -5.700 0.435 4.317) 7.164 1.033 ( -6.623 2.175 6.472) 9.512 1.224 ( -4.034 -0.718 2.620) 4.863 1.291 ( -4.683 3.284 2.442) 6.219 1.555 ( -3.740 -2.256 0.975) 4.476 1.566 ( -5.121 -1.890 -1.092) 5.567 1.587 ( -0.267 -0.320 3.979) 4.000 1.751 ( -0.060 -1.443 -2.279) 2.698 1.912 ( 1.518 -3.263 1.997) 4.116 1.988 ( -0.952 -0.345 -3.125) 3.285 2.002 ( -0.553 0.346 -5.042) 5.084 2.057 ( -2.624 -0.319 0.474) 2.686 2.158 ( -7.731 -0.086 -2.504) 8.127 2.682 ( 2.158 0.361 3.876) 4.451 3.045 ( 1.796 1.390 -10.720) 10.957 3.539 ( -1.207 0.203 0.577) 1.353 3.542 ( -7.944 0.260 0.140) 7.950 3.591 ( -3.790 0.077 -1.439) 4.055 3.641 ( -10.524 0.200 -7.464) 12.904 3.887 ( 0.843 0.026 1.792) 1.980 4.024 ( 2.119 -0.087 -4.492) 4.968 4.316 ( 3.099 -2.541 5.024) 6.427 4.498 ( 6.375 -1.223 -0.680) 6.526 4.567 ( 1.955 0.131 3.442) 3.960 4.640 ( 0.788 0.662 0.209) 1.051 4.649 ( -1.452 0.144 0.282) 1.486 4.713 ( -2.552 0.516 -3.717) 4.538 5.019 ( -2.948 -5.669 7.507) 9.858 5.230 ( -5.528 -10.382 0.150) 11.763 5.308 ( 2.425 -2.436 6.759) 7.583 5.668 ( 2.513 2.128 -10.681) 11.177 6.037 ( 1.023 1.034 2.938) 3.278 6.088 ( 4.743 -0.750 2.840) 5.579 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.250 ( 0.000 16.012 3.973) 16.498 0.457 ( 0.000 5.823 17.246) 18.202 0.560 ( 0.000 1.397 2.272) 2.668 0.840 ( 0.000 2.262 14.613) 14.787 1.115 ( 0.000 1.736 -10.289) 10.434 1.135 ( -0.000 -2.264 -2.052) 3.056 1.244 ( 0.000 1.102 8.544) 8.615 1.499 ( -0.000 -0.845 1.554) 1.769 1.527 ( -0.000 -1.740 0.065) 1.741 1.608 ( -0.000 -1.492 4.711) 4.942 1.765 ( -0.000 -0.801 -3.679) 3.765 1.926 ( -0.000 -0.558 2.788) 2.843 1.975 ( 0.000 0.475 -6.604) 6.621 2.037 ( -0.000 -2.100 -0.843) 2.263 2.053 ( 0.000 0.106 -2.731) 2.733 2.063 ( 0.000 0.192 -2.236) 2.244 2.716 ( 0.000 0.114 1.777) 1.781 3.060 ( 0.000 1.151 -11.560) 11.617 3.454 ( 0.000 0.104 0.212) 0.237 3.458 ( 0.000 0.120 0.092) 0.152 3.530 ( 0.000 0.042 0.314) 0.316 3.554 ( 0.000 0.050 -0.529) 0.531 3.894 ( 0.000 0.072 1.556) 1.557 4.043 ( -0.000 -0.147 -5.096) 5.098 4.369 ( -0.000 -1.767 6.447) 6.685 4.586 ( 0.000 0.068 0.131) 0.148 4.600 ( 0.000 0.072 -0.357) 0.364 4.630 ( -0.000 -1.341 -1.101) 1.735 4.644 ( 0.000 0.367 0.743) 0.829 4.674 ( -0.000 -0.054 -3.788) 3.788 5.016 ( -0.000 -9.313 9.245) 13.123 5.211 ( -0.000 -7.919 1.918) 8.147 5.348 ( -0.000 -4.539 6.868) 8.233 5.680 ( 0.000 2.653 -10.770) 11.092 6.040 ( 0.000 1.329 3.806) 4.031 6.157 ( -0.000 -1.687 -0.452) 1.747 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.857 ( 0.314 0.000 0.701) 0.768 0.913 ( -1.163 -0.000 -1.233) 1.695 1.231 ( 9.200 0.000 2.881) 9.640 1.381 ( 7.938 0.000 -0.523) 7.955 1.549 ( 2.368 0.000 -1.788) 2.968 1.559 ( 1.665 0.000 -0.983) 1.933 1.648 ( 8.880 0.000 6.519) 11.016 1.680 ( 0.961 0.000 0.500) 1.083 1.695 ( -0.248 -0.000 0.456) 0.519 1.730 ( -3.361 -0.000 0.232) 3.369 1.736 ( -0.401 -0.000 0.153) 0.429 1.782 ( -3.816 -0.000 3.237) 5.004 2.233 ( 8.665 0.000 1.783) 8.846 2.235 ( 4.346 0.000 -1.571) 4.621 2.433 ( -1.748 -0.000 4.162) 4.514 2.818 ( 6.304 0.000 3.259) 7.097 2.826 ( 13.353 0.000 -1.949) 13.494 3.027 ( 0.966 0.000 -8.268) 8.324 3.431 ( -4.637 -0.000 3.195) 5.631 3.649 ( -6.041 -0.000 -5.802) 8.376 3.794 ( -0.792 -0.000 0.626) 1.009 3.822 ( 2.493 0.000 1.264) 2.795 3.885 ( -1.097 -0.000 -1.211) 1.634 3.980 ( 4.937 0.000 -5.208) 7.176 4.131 ( 1.425 0.000 5.275) 5.464 4.271 ( 1.930 0.000 1.078) 2.211 4.572 ( 2.799 0.000 6.896) 7.442 4.695 ( 3.547 0.000 -0.996) 3.684 4.753 ( -0.929 -0.000 -0.385) 1.006 4.825 ( 0.311 0.000 -2.625) 2.643 5.030 ( -5.865 -0.000 4.624) 7.468 5.033 ( -0.837 -0.000 5.780) 5.841 5.333 ( -6.676 -0.000 -3.959) 7.761 5.373 ( -2.208 -0.000 -8.166) 8.459 5.897 ( -2.102 -0.000 5.498) 5.886 6.045 ( 0.342 0.000 -0.922) 0.983 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.011 0.016 0.577) 0.577 0.888 ( -1.314 -0.118 -0.533) 1.423 1.293 ( -2.649 1.745 3.890) 5.020 1.443 ( -0.451 0.616 1.300) 1.508 1.519 ( -3.894 2.517 0.435) 4.657 1.543 ( -2.761 2.113 -1.111) 3.650 1.667 ( 0.635 -1.363 0.870) 1.738 1.689 ( 0.168 -2.982 -0.183) 2.992 1.722 ( -0.937 -0.122 4.667) 4.761 1.769 ( 4.317 -0.707 0.283) 4.384 1.776 ( 4.926 -0.081 0.201) 4.931 1.879 ( 10.984 -0.114 1.007) 11.031 2.227 ( -6.496 -0.225 -2.599) 7.001 2.306 ( 2.778 -0.268 -2.794) 3.949 2.483 ( 4.281 -0.273 8.186) 9.242 2.908 ( 3.185 -0.022 3.824) 4.976 3.006 ( 4.659 0.071 -5.792) 7.433 3.040 ( 0.955 -0.078 -5.033) 5.123 3.358 ( -2.722 0.009 2.324) 3.579 3.534 ( -4.697 -0.070 -4.786) 6.706 3.781 ( -0.569 0.023 0.813) 0.993 3.865 ( 0.255 0.120 -2.403) 2.419 3.922 ( 5.685 0.038 3.623) 6.741 4.081 ( 4.479 0.045 -4.823) 6.582 4.139 ( -1.178 -0.026 5.378) 5.505 4.332 ( 4.496 -0.038 0.092) 4.497 4.623 ( 0.734 0.002 9.082) 9.112 4.722 ( -0.420 -0.015 -0.055) 0.424 4.764 ( 3.153 0.003 -1.247) 3.391 4.821 ( -0.517 0.053 -2.231) 2.291 4.919 ( -5.542 0.089 3.168) 6.384 5.033 ( 1.318 0.051 3.219) 3.479 5.204 ( -6.565 -0.031 -2.460) 7.011 5.328 ( -2.172 0.284 -7.730) 8.034 5.864 ( -1.255 0.087 5.586) 5.726 6.044 ( -0.348 0.200 -1.918) 1.959 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.045 0.441 0.451) 0.633 0.875 ( 0.693 -0.436 -0.003) 0.819 1.186 ( -5.419 0.996 5.570) 7.835 1.410 ( -1.864 0.877 -0.812) 2.214 1.431 ( -4.479 -0.677 0.594) 4.569 1.469 ( -3.569 -0.147 -0.390) 3.593 1.682 ( -1.616 -2.322 1.126) 3.045 1.690 ( 0.324 -0.350 3.386) 3.419 1.726 ( 1.132 -0.848 2.103) 2.535 1.867 ( 4.396 1.193 -0.047) 4.555 1.879 ( 5.367 1.760 -0.088) 5.649 2.057 ( -2.450 -0.029 -7.041) 7.455 2.095 ( 3.064 -0.047 5.496) 6.292 2.341 ( 0.786 -0.061 -2.925) 3.030 2.531 ( 0.517 -0.302 6.157) 6.186 2.943 ( 0.518 0.466 3.565) 3.633 3.017 ( -0.685 -0.433 -9.557) 9.591 3.074 ( 0.349 0.056 -1.217) 1.267 3.331 ( -0.088 -0.004 1.704) 1.707 3.491 ( 0.223 -0.034 -4.683) 4.688 3.774 ( -0.128 -0.010 0.877) 0.886 3.860 ( -0.446 0.026 -2.448) 2.489 4.004 ( -0.543 0.005 1.616) 1.705 4.108 ( 0.409 0.053 7.341) 7.352 4.123 ( -0.219 -0.041 -3.966) 3.972 4.402 ( 0.157 -0.010 -3.652) 3.655 4.598 ( 0.285 -0.002 9.874) 9.878 4.757 ( 0.070 0.005 4.914) 4.915 4.801 ( 0.766 -0.066 -2.480) 2.597 4.809 ( -0.954 0.095 -0.297) 1.003 4.837 ( -0.512 -0.042 -0.014) 0.514 5.079 ( -1.867 -0.025 -1.484) 2.385 5.106 ( 2.022 0.036 0.725) 2.148 5.293 ( -1.233 0.010 -6.843) 6.953 5.849 ( -0.228 0.002 5.110) 5.115 6.032 ( -0.756 0.000 -2.305) 2.425 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -0.296 0.085 1.124) 1.166 0.903 ( 1.408 0.327 -0.512) 1.534 1.108 ( -3.711 -3.164 5.974) 7.712 1.335 ( -4.815 -1.918 -0.908) 5.262 1.405 ( -0.222 -1.703 -1.846) 2.522 1.419 ( -1.898 -1.847 -0.996) 2.829 1.652 ( -2.279 -1.430 3.888) 4.728 1.699 ( 0.470 0.064 2.965) 3.002 1.750 ( 0.672 0.013 1.235) 1.406 1.879 ( -9.611 0.191 0.206) 9.615 1.909 ( 0.668 3.232 0.463) 3.332 1.943 ( 2.154 2.583 -0.396) 3.386 2.250 ( 7.464 0.409 -2.071) 7.757 2.337 ( -1.044 0.593 -2.327) 2.618 2.510 ( -2.680 0.372 6.525) 7.064 2.922 ( -2.546 0.570 3.089) 4.043 2.992 ( -3.771 -0.416 -6.964) 7.930 3.046 ( -1.956 0.079 -3.790) 4.266 3.357 ( 2.853 -0.028 1.777) 3.362 3.541 ( 4.880 0.086 -5.895) 7.653 3.778 ( 0.511 -0.079 0.665) 0.842 3.850 ( -0.871 -0.295 -2.114) 2.306 3.917 ( -5.203 -0.099 3.018) 6.015 4.076 ( -4.414 -0.091 -5.249) 6.859 4.143 ( 1.066 0.099 5.447) 5.552 4.337 ( -4.479 0.095 -0.002) 4.480 4.623 ( -1.543 0.000 8.991) 9.122 4.725 ( 0.928 0.063 -0.157) 0.943 4.764 ( -3.675 -0.029 -0.963) 3.799 4.814 ( 0.607 -0.145 -2.456) 2.534 4.906 ( 4.937 -0.309 2.822) 5.695 5.025 ( -1.386 -0.208 2.594) 2.949 5.217 ( 6.463 0.568 -2.678) 7.019 5.283 ( 0.123 -1.218 -5.547) 5.680 5.856 ( 0.854 -0.111 4.268) 4.354 6.017 ( -0.994 -0.597 -2.052) 2.357 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.793 -0.431 0.895) 1.271 0.910 ( -0.819 -0.119 -0.967) 1.273 1.035 ( -6.688 -4.457 5.221) 9.584 1.259 ( -5.318 -3.686 -2.695) 7.009 1.406 ( 0.426 -3.052 -2.118) 3.739 1.442 ( 1.416 -3.859 -2.493) 4.808 1.600 ( -4.818 -0.522 9.050) 10.266 1.693 ( -2.985 0.880 0.142) 3.115 1.695 ( -6.070 0.627 1.249) 6.229 1.751 ( 0.234 0.599 2.578) 2.657 1.881 ( -1.942 3.561 0.592) 4.099 1.941 ( -1.334 2.121 -0.964) 2.685 2.294 ( -2.705 1.560 -1.197) 3.344 2.324 ( -2.403 1.961 -1.378) 3.394 2.449 ( -0.449 0.821 5.206) 5.289 2.822 ( -13.390 -0.091 -2.001) 13.539 2.831 ( -6.677 0.383 2.579) 7.168 3.033 ( -0.113 0.179 -8.241) 8.243 3.437 ( 5.229 0.164 2.683) 5.879 3.658 ( 6.114 0.206 -6.403) 8.856 3.793 ( 1.008 -0.013 0.485) 1.118 3.818 ( -1.446 -0.198 0.617) 1.585 3.883 ( 1.288 -0.012 -1.312) 1.838 3.981 ( -4.540 0.020 -5.533) 7.158 4.134 ( -1.303 0.135 5.169) 5.333 4.270 ( -2.430 -0.046 0.722) 2.536 4.562 ( -3.104 -0.281 7.419) 8.047 4.687 ( -3.735 -0.206 -0.752) 3.815 4.759 ( 0.918 0.209 -0.572) 1.101 4.821 ( -0.144 -0.132 -2.511) 2.519 5.002 ( 3.909 -0.691 3.992) 5.629 5.024 ( 1.331 -0.688 4.917) 5.140 5.264 ( -0.775 -1.702 -3.170) 3.681 5.371 ( 7.155 -0.214 -5.113) 8.796 5.883 ( 1.901 -0.126 3.300) 3.811 6.001 ( -1.105 -1.379 -1.085) 2.073 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -4.079 -1.621 0.024) 4.389 0.855 ( -6.292 -0.723 -0.426) 6.348 0.927 ( -3.703 -1.029 3.865) 5.450 1.151 ( -7.297 -1.414 -2.949) 7.996 1.400 ( -6.109 -2.564 0.752) 6.668 1.500 ( -0.658 -4.463 5.623) 7.209 1.505 ( 0.902 -4.846 0.459) 4.951 1.612 ( -3.244 1.922 0.173) 3.775 1.619 ( -3.835 2.654 0.832) 4.737 1.768 ( 1.244 -0.369 2.237) 2.586 1.788 ( -6.709 2.610 2.215) 7.532 1.866 ( -5.290 0.396 -1.427) 5.493 2.158 ( -9.519 4.046 2.956) 10.757 2.219 ( -4.137 2.014 -0.047) 4.602 2.465 ( -1.334 0.115 -2.762) 3.070 2.513 ( -17.716 -0.250 -0.751) 17.733 2.690 ( -6.171 0.200 4.484) 7.631 3.031 ( 0.227 0.842 -8.937) 8.980 3.529 ( 3.705 0.514 3.236) 4.946 3.721 ( 0.410 0.399 -3.947) 3.988 3.805 ( -0.324 0.552 0.369) 0.738 3.816 ( 0.738 0.221 0.813) 1.120 3.901 ( -2.237 -0.103 -2.990) 3.736 3.927 ( -0.537 0.277 -5.761) 5.793 4.161 ( 6.231 0.444 2.948) 6.907 4.242 ( -0.455 -0.688 -0.357) 0.899 4.527 ( -0.742 -0.462 7.618) 7.668 4.637 ( -1.464 -0.187 -0.007) 1.476 4.745 ( -2.000 0.353 -0.428) 2.075 4.806 ( -1.525 -0.078 -2.697) 3.099 5.022 ( -0.199 -0.999 5.709) 5.799 5.107 ( 3.830 -2.795 4.559) 6.578 5.246 ( -2.370 -3.737 -0.512) 4.455 5.509 ( 7.089 0.770 -7.148) 10.096 5.929 ( 2.833 -0.110 2.760) 3.956 5.995 ( -0.224 -1.694 0.476) 1.774 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -9.222 2.791 2.713) 10.010 0.732 ( -6.832 0.586 0.152) 6.858 0.900 ( -2.163 -1.639 0.720) 2.808 1.008 ( -5.784 1.879 0.902) 6.149 1.284 ( -4.844 -0.139 3.794) 6.154 1.437 ( -13.080 0.498 12.200) 17.894 1.481 ( -6.320 5.050 -0.599) 8.112 1.558 ( -1.862 -3.025 -1.249) 3.766 1.567 ( -0.708 -4.383 -4.932) 6.636 1.623 ( -4.552 0.834 4.097) 6.181 1.760 ( -3.514 -1.175 -1.222) 3.902 1.821 ( 1.483 -2.490 1.944) 3.490 2.006 ( -3.712 1.456 -1.024) 4.116 2.113 ( -6.349 1.148 -1.579) 6.643 2.199 ( -13.151 -0.263 0.566) 13.165 2.338 ( -9.932 0.134 -3.740) 10.613 2.652 ( 1.183 0.222 5.480) 5.610 3.038 ( 1.295 1.483 -9.355) 9.560 3.559 ( -0.045 0.549 2.048) 2.121 3.679 ( -3.872 0.787 -3.150) 5.054 3.726 ( -8.598 0.698 -0.102) 8.626 3.786 ( -4.066 0.570 -3.054) 5.117 3.866 ( 0.689 -0.246 1.483) 1.653 3.964 ( 3.650 0.208 -4.388) 5.712 4.234 ( 0.695 -2.328 1.752) 2.995 4.344 ( 9.034 0.380 -1.478) 9.162 4.535 ( 1.129 -0.447 7.077) 7.181 4.631 ( 0.751 0.317 0.364) 0.892 4.695 ( -2.507 0.599 -0.112) 2.580 4.766 ( -2.465 -0.017 -2.835) 3.756 5.010 ( -2.494 -2.758 6.145) 7.182 5.150 ( -3.570 -9.645 2.667) 10.625 5.246 ( 2.322 -0.239 4.956) 5.479 5.623 ( 5.010 1.264 -9.597) 10.899 5.993 ( 3.836 -0.466 3.275) 5.065 6.015 ( 1.686 -0.400 1.583) 2.346 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -3.025 9.970 5.193) 11.641 0.585 ( -6.518 3.306 4.540) 8.604 0.776 ( -8.346 4.066 1.137) 9.353 1.002 ( 2.507 -1.495 -0.170) 2.924 1.081 ( -15.227 5.638 13.375) 21.037 1.224 ( -3.308 0.620 3.467) 4.832 1.332 ( -5.687 4.502 0.607) 7.279 1.520 ( -3.686 -4.090 -0.119) 5.507 1.539 ( -4.571 -3.146 -2.110) 5.937 1.588 ( -0.191 0.288 3.788) 3.804 1.730 ( -0.411 -2.550 -1.930) 3.224 1.876 ( 2.299 -3.364 2.903) 5.003 1.983 ( -1.856 -0.689 -3.695) 4.192 2.003 ( -0.095 -0.381 -6.065) 6.078 2.050 ( -4.347 -1.115 0.586) 4.526 2.158 ( -7.785 0.012 -2.658) 8.227 2.686 ( 2.188 0.433 4.859) 5.346 3.062 ( 1.853 1.733 -9.993) 10.310 3.541 ( -1.527 0.268 0.622) 1.670 3.545 ( -7.908 0.320 0.296) 7.920 3.593 ( -4.234 0.213 -1.526) 4.505 3.642 ( -10.733 -0.030 -6.633) 12.617 3.887 ( 0.971 0.128 1.884) 2.123 4.024 ( 2.041 0.021 -4.688) 5.114 4.280 ( 2.383 -4.124 7.634) 8.999 4.486 ( 5.618 -0.868 0.541) 5.710 4.568 ( 1.979 -0.153 3.598) 4.109 4.646 ( -0.197 0.513 -0.949) 1.096 4.654 ( -0.755 0.855 1.007) 1.522 4.718 ( -2.380 0.323 -2.055) 3.161 4.936 ( -8.159 -9.360 8.243) 14.904 5.127 ( -2.556 -7.572 4.321) 9.085 5.301 ( 2.436 0.033 6.652) 7.084 5.684 ( 2.104 0.937 -10.793) 11.036 6.049 ( 1.682 1.275 1.786) 2.765 6.081 ( 4.585 -0.541 2.713) 5.355 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.423 ( 0.000 15.451 2.337) 15.627 0.539 ( 0.000 9.230 14.511) 17.198 0.581 ( 0.000 2.657 1.178) 2.907 0.874 ( 0.000 4.198 16.764) 17.282 1.102 ( -0.000 -3.716 0.256) 3.725 1.142 ( 0.000 3.243 -9.615) 10.147 1.263 ( 0.000 2.433 7.117) 7.521 1.485 ( -0.000 -1.825 0.823) 2.002 1.501 ( -0.000 -3.188 0.108) 3.190 1.594 ( -0.000 -0.973 4.563) 4.666 1.749 ( -0.000 -2.333 -3.156) 3.925 1.917 ( -0.000 -0.946 3.191) 3.328 1.972 ( -0.000 -1.084 -5.009) 5.125 2.007 ( -0.000 -3.228 -1.392) 3.515 2.052 ( -0.000 -0.530 -7.609) 7.628 2.066 ( 0.000 0.303 -2.308) 2.328 2.718 ( 0.000 0.131 3.074) 3.077 3.076 ( 0.000 1.714 -10.790) 10.925 3.456 ( 0.000 0.182 0.217) 0.284 3.459 ( 0.000 0.210 0.090) 0.228 3.531 ( 0.000 0.071 0.325) 0.333 3.555 ( 0.000 0.084 -0.522) 0.528 3.896 ( 0.000 0.192 1.699) 1.710 4.041 ( -0.000 -0.121 -5.031) 5.032 4.339 ( -0.000 -4.067 9.253) 10.107 4.587 ( 0.000 0.119 0.126) 0.173 4.601 ( 0.000 0.123 -0.364) 0.384 4.605 ( -0.000 -3.283 -1.676) 3.686 4.646 ( -0.000 -0.037 3.391) 3.391 4.678 ( 0.000 0.787 1.321) 1.538 4.886 ( -0.000 -12.432 12.256) 17.457 5.136 ( -0.000 -5.561 4.600) 7.217 5.327 ( -0.000 -0.560 7.152) 7.174 5.699 ( 0.000 0.981 -11.155) 11.198 6.057 ( 0.000 1.795 2.331) 2.942 6.141 ( -0.000 -1.227 0.603) 1.367 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.867 ( -0.759 -0.000 0.310) 0.820 0.871 ( 1.609 0.000 0.139) 1.615 1.192 ( -6.323 -0.000 5.642) 8.474 1.415 ( -2.021 -0.000 -0.116) 2.025 1.427 ( -5.009 -0.000 0.433) 5.028 1.468 ( -4.653 -0.000 -1.306) 4.833 1.668 ( -1.207 -0.000 1.395) 1.845 1.688 ( 0.756 0.000 2.989) 3.084 1.722 ( 1.382 0.000 2.558) 2.907 1.874 ( 4.918 0.000 -0.010) 4.918 1.889 ( 5.546 0.000 -0.141) 5.547 2.057 ( -2.867 -0.000 -6.942) 7.511 2.095 ( 3.576 0.000 5.373) 6.455 2.340 ( 0.915 0.000 -2.960) 3.098 2.529 ( 0.592 0.000 6.215) 6.243 2.945 ( 0.642 0.000 3.901) 3.953 3.014 ( -0.820 -0.000 -9.883) 9.917 3.074 ( 0.390 0.000 -1.234) 1.295 3.331 ( -0.102 -0.000 1.706) 1.709 3.491 ( 0.257 0.000 -4.675) 4.682 3.774 ( -0.147 -0.000 0.875) 0.887 3.861 ( -0.515 -0.000 -2.463) 2.516 4.004 ( -0.627 -0.000 1.618) 1.735 4.108 ( 0.484 0.000 7.531) 7.547 4.122 ( -0.264 -0.000 -4.158) 4.167 4.402 ( 0.181 0.000 -3.650) 3.654 4.598 ( 0.329 0.000 9.877) 9.882 4.757 ( 0.082 0.000 4.909) 4.909 4.800 ( 0.774 0.000 -2.293) 2.420 4.809 ( -0.985 -0.000 -0.510) 1.109 4.837 ( -0.598 -0.000 0.013) 0.598 5.079 ( -2.128 -0.000 -1.463) 2.583 5.107 ( 2.307 0.000 0.705) 2.412 5.293 ( -1.424 -0.000 -6.843) 6.990 5.849 ( -0.263 -0.000 5.110) 5.117 6.032 ( -0.873 -0.000 -2.304) 2.464 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.393 0.038 1.219) 1.281 0.906 ( 1.492 0.127 -0.483) 1.574 1.086 ( -5.029 -1.105 6.295) 8.133 1.321 ( -5.412 -0.660 -0.824) 5.514 1.394 ( -1.971 -0.382 -1.833) 2.719 1.403 ( -0.828 -0.922 -1.868) 2.242 1.642 ( -1.663 -0.483 4.498) 4.820 1.700 ( 0.540 0.024 2.801) 2.853 1.750 ( 1.044 -0.014 1.242) 1.623 1.880 ( -9.896 0.038 0.251) 9.899 1.933 ( 1.108 1.237 0.272) 1.683 1.961 ( 2.012 0.821 -0.355) 2.201 2.253 ( 7.554 0.145 -2.034) 7.824 2.341 ( -0.778 0.214 -2.296) 2.433 2.513 ( -2.240 0.113 6.343) 6.728 2.927 ( -2.681 0.258 3.184) 4.170 2.989 ( -3.442 -0.186 -7.401) 8.164 3.047 ( -2.098 0.022 -3.562) 4.134 3.357 ( 2.874 -0.011 1.694) 3.336 3.541 ( 4.908 0.025 -6.042) 7.784 3.777 ( 0.507 -0.030 0.638) 0.815 3.848 ( -0.976 -0.105 -2.092) 2.311 3.916 ( -5.138 -0.036 2.915) 5.907 4.075 ( -4.410 -0.032 -5.324) 6.914 4.144 ( 1.065 0.038 5.470) 5.573 4.338 ( -4.474 0.034 -0.015) 4.474 4.623 ( -1.659 0.000 8.985) 9.137 4.725 ( 1.023 0.025 -0.172) 1.037 4.763 ( -3.775 -0.012 -0.932) 3.888 4.813 ( 0.623 -0.053 -2.491) 2.568 4.904 ( 4.827 -0.117 2.776) 5.570 5.023 ( -1.424 -0.080 2.491) 2.870 5.222 ( 7.045 0.308 -2.746) 7.567 5.274 ( -0.797 -0.543 -5.162) 5.251 5.855 ( 0.849 -0.033 4.050) 4.138 6.012 ( -1.229 -0.223 -2.065) 2.413 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -1.315 -0.390 0.929) 1.657 0.909 ( -1.361 -0.080 -0.922) 1.646 0.999 ( -5.089 -2.309 5.902) 8.128 1.227 ( -5.244 -2.179 -2.465) 6.191 1.384 ( 0.210 -1.192 -2.458) 2.740 1.407 ( 0.115 -2.498 -3.059) 3.951 1.596 ( -4.476 -0.223 9.675) 10.663 1.699 ( -6.449 0.342 1.079) 6.548 1.700 ( -1.654 0.368 0.368) 1.734 1.756 ( 0.040 0.353 2.051) 2.082 1.913 ( -2.345 2.242 0.262) 3.255 1.956 ( -2.213 0.782 -0.707) 2.451 2.307 ( -2.473 0.856 -1.191) 2.875 2.339 ( -0.960 0.936 -2.125) 2.513 2.457 ( -1.150 0.620 5.499) 5.652 2.821 ( -13.459 -0.053 -2.078) 13.618 2.835 ( -6.743 0.227 2.489) 7.191 3.035 ( 0.112 0.107 -8.226) 8.228 3.439 ( 5.364 0.092 2.555) 5.942 3.660 ( 6.152 0.108 -6.529) 8.971 3.793 ( 1.093 -0.000 0.433) 1.176 3.816 ( -1.220 -0.132 0.504) 1.326 3.883 ( 1.353 0.003 -1.408) 1.953 3.981 ( -4.453 0.012 -5.616) 7.167 4.136 ( -1.248 0.093 5.139) 5.289 4.270 ( -2.590 -0.035 0.638) 2.668 4.560 ( -3.190 -0.161 7.553) 8.200 4.685 ( -3.779 -0.106 -0.728) 3.850 4.761 ( 0.997 0.135 -0.583) 1.163 4.820 ( -0.142 -0.089 -2.482) 2.488 4.996 ( 4.169 -0.414 3.895) 5.721 5.017 ( 0.440 -0.493 4.574) 4.622 5.250 ( -1.742 -0.920 -2.438) 3.135 5.369 ( 7.683 -0.138 -4.805) 9.063 5.882 ( 2.021 0.026 2.690) 3.364 5.989 ( -1.392 -0.859 -1.063) 1.950 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -3.894 -1.121 -0.019) 4.052 0.849 ( -5.248 -0.663 -0.964) 5.377 0.927 ( -2.305 0.805 4.858) 5.437 1.134 ( -5.821 -1.857 -2.321) 6.536 1.368 ( -4.066 -2.912 -2.253) 5.485 1.448 ( 1.700 -4.506 -3.452) 5.925 1.475 ( -5.498 -1.483 12.972) 14.167 1.626 ( -1.819 1.001 1.514) 2.570 1.647 ( -3.615 2.217 -0.736) 4.304 1.765 ( 0.889 -0.252 1.853) 2.071 1.817 ( -6.686 2.693 1.177) 7.304 1.868 ( -6.299 -0.033 -1.083) 6.391 2.192 ( -10.086 2.500 2.550) 10.700 2.236 ( -4.392 1.259 -0.114) 4.571 2.466 ( -1.375 0.095 -2.666) 3.001 2.511 ( -17.793 -0.178 -0.742) 17.810 2.692 ( -6.242 0.165 4.508) 7.701 3.038 ( 0.532 0.602 -8.856) 8.892 3.534 ( 3.803 0.360 3.187) 4.975 3.724 ( 0.611 0.281 -3.877) 3.935 3.810 ( 0.114 0.477 0.286) 0.568 3.818 ( 0.921 0.102 0.840) 1.251 3.900 ( -2.550 -0.041 -2.937) 3.890 3.930 ( -0.422 0.215 -5.736) 5.755 4.166 ( 6.550 0.548 2.475) 7.024 4.234 ( -1.115 -0.743 -0.452) 1.414 4.522 ( -0.825 -0.377 8.241) 8.291 4.635 ( -1.344 -0.120 0.072) 1.351 4.749 ( -1.825 0.424 -0.399) 1.916 4.804 ( -1.559 -0.171 -2.534) 2.980 5.014 ( -0.474 -0.505 5.299) 5.344 5.073 ( 1.117 -3.335 3.716) 5.117 5.218 ( -1.432 -1.648 1.886) 2.885 5.515 ( 7.390 0.431 -7.050) 10.223 5.930 ( 2.944 0.342 1.848) 3.493 5.977 ( -0.115 -1.551 0.630) 1.678 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -5.411 3.700 0.887) 6.614 0.734 ( -6.062 -0.160 -0.273) 6.070 0.895 ( -1.354 1.142 3.001) 3.485 1.025 ( -4.938 1.033 2.771) 5.756 1.282 ( -4.160 -0.548 2.286) 4.778 1.397 ( -7.876 -5.949 12.002) 15.539 1.503 ( -0.090 -5.140 -3.717) 6.344 1.539 ( -5.506 4.629 -2.035) 7.475 1.578 ( -4.515 3.580 -0.170) 5.765 1.635 ( -6.525 1.534 2.628) 7.200 1.747 ( -4.973 -1.441 -1.067) 5.286 1.799 ( 1.129 -1.722 2.339) 3.116 2.016 ( -5.877 0.457 -0.993) 5.978 2.122 ( -7.432 0.589 -1.695) 7.646 2.196 ( -13.009 -0.263 0.658) 13.029 2.339 ( -9.945 0.130 -3.779) 10.640 2.655 ( 1.293 0.204 6.133) 6.271 3.053 ( 1.513 1.210 -8.984) 9.191 3.565 ( -0.146 0.446 2.060) 2.113 3.687 ( -3.809 0.757 -3.287) 5.088 3.733 ( -8.985 0.611 0.030) 9.006 3.791 ( -4.233 0.401 -2.543) 4.955 3.864 ( 1.054 -0.134 1.489) 1.829 3.966 ( 3.604 0.263 -4.662) 5.898 4.210 ( -0.682 -2.169 2.708) 3.536 4.349 ( 9.000 0.404 -1.907) 9.208 4.529 ( 1.058 -0.658 8.259) 8.353 4.634 ( 1.151 0.289 0.352) 1.237 4.703 ( -2.181 0.947 -0.063) 2.378 4.764 ( -2.604 -0.370 -2.295) 3.491 4.976 ( -5.818 -3.641 5.217) 8.621 5.064 ( -2.737 -6.258 4.602) 8.236 5.246 ( 3.116 0.013 5.776) 6.563 5.633 ( 4.830 0.755 -9.614) 10.785 5.989 ( 3.631 -0.333 3.336) 4.942 6.012 ( 2.834 -0.213 0.868) 2.971 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -3.145 3.076 4.840) 6.541 0.632 ( -1.894 8.756 1.551) 9.092 0.815 ( -5.709 3.379 4.651) 8.102 0.993 ( 1.488 0.003 4.197) 4.453 1.137 ( -13.919 4.162 11.638) 18.615 1.237 ( -2.190 1.910 3.555) 4.591 1.384 ( -6.228 5.356 -0.462) 8.227 1.477 ( -4.099 -3.581 -0.805) 5.502 1.501 ( -3.571 -3.995 -3.290) 6.288 1.589 ( -0.858 -0.210 2.666) 2.808 1.699 ( -1.035 -3.261 -0.798) 3.513 1.844 ( 2.425 -2.632 3.233) 4.823 1.973 ( -1.294 -1.374 -4.368) 4.759 1.995 ( -1.310 -0.942 -6.510) 6.707 2.036 ( -6.163 -1.334 1.032) 6.390 2.158 ( -7.816 0.051 -2.735) 8.281 2.691 ( 2.164 0.363 5.977) 6.367 3.080 ( 1.857 1.571 -9.240) 9.555 3.544 ( -1.724 0.265 0.676) 1.871 3.549 ( -7.983 0.270 0.431) 8.000 3.596 ( -4.828 0.407 -1.658) 5.121 3.639 ( -10.915 -0.475 -5.592) 12.273 3.889 ( 1.119 0.233 2.036) 2.335 4.025 ( 2.014 0.227 -4.809) 5.219 4.233 ( 1.447 -4.413 10.985) 11.926 4.481 ( 5.072 0.003 0.811) 5.136 4.563 ( 2.050 -0.652 4.457) 4.949 4.652 ( -1.111 0.662 -1.719) 2.151 4.665 ( -0.320 1.110 1.435) 1.843 4.719 ( -2.084 -0.117 -0.586) 2.168 4.842 ( -9.422 -7.919 7.773) 14.557 5.067 ( -0.231 -4.157 4.899) 6.429 5.302 ( 2.337 0.135 6.670) 7.069 5.690 ( 1.681 0.334 -10.269) 10.411 6.062 ( 2.243 1.202 1.007) 2.737 6.077 ( 4.646 -0.246 2.661) 5.359 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.543 ( 0.000 5.304 5.913) 7.944 0.634 ( 0.000 8.627 -3.158) 9.186 0.643 ( 0.000 10.159 12.093) 15.794 0.925 ( 0.000 4.891 19.081) 19.698 1.067 ( -0.000 -2.181 3.014) 3.720 1.183 ( 0.000 4.349 -8.571) 9.611 1.296 ( 0.000 3.812 5.032) 6.313 1.455 ( -0.000 -4.106 0.043) 4.106 1.466 ( -0.000 -2.944 -0.245) 2.954 1.585 ( -0.000 -0.799 3.163) 3.263 1.717 ( -0.000 -3.559 -1.613) 3.907 1.907 ( -0.000 -1.066 3.763) 3.911 1.950 ( -0.000 -3.132 -2.558) 4.043 1.976 ( -0.000 -2.295 -3.448) 4.142 2.037 ( -0.000 -2.310 -10.219) 10.477 2.069 ( 0.000 0.311 -2.400) 2.420 2.719 ( 0.000 0.075 4.782) 4.782 3.094 ( 0.000 1.624 -9.801) 9.935 3.458 ( 0.000 0.213 0.224) 0.309 3.462 ( 0.000 0.246 0.086) 0.260 3.532 ( 0.000 0.079 0.341) 0.350 3.556 ( 0.000 0.094 -0.512) 0.520 3.899 ( 0.000 0.326 1.938) 1.966 4.041 ( 0.000 0.112 -4.716) 4.717 4.286 ( -0.000 -5.537 14.025) 15.078 4.571 ( -0.000 -2.639 3.444) 4.339 4.589 ( 0.000 0.137 0.119) 0.182 4.603 ( 0.000 0.142 -0.374) 0.400 4.643 ( -0.000 -0.544 5.570) 5.597 4.688 ( 0.000 1.029 1.967) 2.220 4.788 ( -0.000 -6.280 5.229) 8.172 5.087 ( -0.000 -3.892 4.465) 5.924 5.325 ( 0.000 0.046 6.954) 6.954 5.704 ( 0.000 0.154 -10.353) 10.354 6.077 ( 0.000 1.768 1.361) 2.231 6.132 ( -0.000 -0.508 1.073) 1.187 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.842 ( -1.586 -0.000 0.958) 1.853 0.909 ( -1.571 -0.000 -0.909) 1.815 0.987 ( -4.358 -0.000 6.149) 7.536 1.215 ( -5.346 -0.000 -2.370) 5.848 1.378 ( 0.835 0.000 -2.434) 2.573 1.393 ( -0.987 -0.000 -3.393) 3.533 1.595 ( -4.369 -0.000 9.847) 10.773 1.701 ( -7.104 -0.000 1.279) 7.219 1.702 ( -0.691 -0.000 0.192) 0.717 1.758 ( 0.001 0.000 1.860) 1.860 1.925 ( -2.422 -0.000 0.082) 2.423 1.959 ( -2.546 -0.000 -0.536) 2.602 2.312 ( -2.402 -0.000 -1.194) 2.682 2.344 ( -0.461 -0.000 -2.372) 2.417 2.461 ( -1.392 -0.000 5.580) 5.751 2.821 ( -13.469 -0.000 -2.093) 13.631 2.836 ( -6.786 -0.000 2.444) 7.212 3.035 ( 0.196 0.000 -8.220) 8.223 3.439 ( 5.413 0.000 2.507) 5.965 3.660 ( 6.169 0.000 -6.573) 9.014 3.793 ( 1.128 0.000 0.412) 1.201 3.815 ( -1.142 -0.000 0.467) 1.233 3.883 ( 1.380 0.000 -1.452) 2.003 3.981 ( -4.423 -0.000 -5.646) 7.172 4.136 ( -1.223 -0.000 5.127) 5.271 4.269 ( -2.654 -0.000 0.607) 2.722 4.559 ( -3.223 -0.000 7.602) 8.257 4.685 ( -3.795 -0.000 -0.724) 3.863 4.762 ( 1.040 0.000 -0.580) 1.191 4.819 ( -0.150 -0.000 -2.473) 2.477 4.994 ( 4.313 0.000 3.878) 5.801 5.014 ( 0.026 0.000 4.425) 4.426 5.245 ( -2.049 -0.000 -2.150) 2.970 5.368 ( 7.858 0.000 -4.707) 9.160 5.883 ( 2.094 0.000 2.456) 3.227 5.984 ( -1.520 -0.000 -1.044) 1.844 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -3.086 -0.321 -0.198) 3.109 0.843 ( -5.290 -0.344 -1.032) 5.401 0.938 ( -0.674 0.825 5.318) 5.424 1.116 ( -5.429 -1.159 -1.667) 5.796 1.347 ( -4.137 -0.934 -3.074) 5.238 1.413 ( 1.710 -1.876 -4.047) 4.777 1.466 ( -6.993 -0.335 14.171) 15.806 1.633 ( -1.531 0.327 1.830) 2.408 1.663 ( -2.980 0.761 -1.113) 3.271 1.763 ( 0.598 -0.077 1.650) 1.757 1.841 ( -6.102 1.591 0.350) 6.315 1.864 ( -7.124 -0.552 -0.579) 7.169 2.210 ( -10.466 0.840 2.320) 10.753 2.245 ( -4.567 0.425 -0.165) 4.590 2.467 ( -1.424 0.039 -2.602) 2.967 2.509 ( -17.841 -0.065 -0.732) 17.857 2.693 ( -6.271 0.064 4.523) 7.732 3.043 ( 0.696 0.218 -8.810) 8.840 3.537 ( 3.855 0.128 3.154) 4.983 3.727 ( 0.729 0.100 -3.836) 3.905 3.814 ( 0.377 0.236 0.200) 0.488 3.818 ( 1.040 -0.022 0.880) 1.362 3.900 ( -2.744 -0.006 -2.908) 3.998 3.932 ( -0.335 0.082 -5.721) 5.732 4.171 ( 7.117 0.294 2.110) 7.429 4.228 ( -1.898 -0.369 -0.453) 1.985 4.519 ( -0.905 -0.148 8.651) 8.699 4.634 ( -1.279 -0.040 0.118) 1.285 4.753 ( -1.641 0.214 -0.333) 1.688 4.803 ( -1.645 -0.109 -2.474) 2.972 5.012 ( -0.372 0.118 5.261) 5.275 5.044 ( -0.917 -1.704 3.248) 3.781 5.208 ( -0.617 -0.427 2.985) 3.078 5.518 ( 7.553 0.140 -6.976) 10.283 5.935 ( 3.308 0.385 1.086) 3.503 5.964 ( -0.344 -0.807 0.977) 1.313 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -7.376 -0.556 0.308) 7.403 0.747 ( -1.022 2.249 -1.819) 3.068 0.926 ( -0.319 4.472 4.657) 6.464 1.024 ( -3.870 -1.447 4.515) 6.120 1.268 ( -4.235 -2.111 -1.165) 4.873 1.347 ( -6.855 -2.513 15.142) 16.810 1.451 ( 0.236 -3.960 -5.640) 6.895 1.583 ( -4.451 3.337 -1.482) 5.757 1.607 ( -1.771 1.336 1.387) 2.616 1.659 ( -10.161 2.944 0.848) 10.613 1.729 ( -6.564 -1.884 -0.280) 6.835 1.785 ( 1.056 -0.885 2.237) 2.627 2.018 ( -7.496 -0.063 -0.984) 7.561 2.126 ( -8.130 0.216 -1.734) 8.315 2.194 ( -12.983 -0.165 0.719) 13.004 2.340 ( -9.943 0.083 -3.824) 10.653 2.656 ( 1.350 0.120 6.606) 6.743 3.063 ( 1.657 0.671 -8.727) 8.908 3.568 ( -0.216 0.245 2.058) 2.084 3.694 ( -3.709 0.472 -3.392) 5.048 3.739 ( -9.275 0.360 0.047) 9.282 3.794 ( -4.499 0.189 -2.211) 5.016 3.863 ( 1.347 -0.043 1.493) 2.011 3.969 ( 3.609 0.194 -4.873) 6.067 4.191 ( -1.824 -1.338 3.537) 4.198 4.352 ( 9.196 0.283 -2.460) 9.523 4.522 ( 0.836 -0.546 9.513) 9.566 4.637 ( 1.460 0.177 0.343) 1.510 4.714 ( -1.715 0.979 0.114) 1.978 4.759 ( -2.955 -0.592 -2.010) 3.623 4.938 ( -8.852 -3.033 4.859) 10.544 5.020 ( -0.494 -2.318 5.390) 5.888 5.246 ( 3.300 0.007 6.070) 6.909 5.639 ( 4.675 0.356 -9.547) 10.636 5.986 ( 3.405 -0.188 3.466) 4.862 6.011 ( 3.750 -0.059 0.376) 3.770 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -4.958 -0.923 4.651) 6.860 0.732 ( 1.879 8.006 -2.103) 8.488 0.853 ( -3.881 4.112 8.228) 9.983 1.003 ( 0.086 1.975 8.954) 9.170 1.153 ( -9.203 -1.744 10.107) 13.780 1.263 ( -0.740 2.850 2.925) 4.150 1.442 ( -6.217 5.219 -0.363) 8.126 1.445 ( -4.522 -3.626 -5.109) 7.726 1.468 ( -5.292 -0.430 -1.064) 5.415 1.580 ( -2.112 -1.687 1.180) 2.950 1.665 ( -1.313 -2.877 1.050) 3.332 1.821 ( 2.293 -1.634 3.005) 4.118 1.954 ( -0.592 -2.059 -5.258) 5.678 1.987 ( -3.253 -0.560 -5.851) 6.718 2.023 ( -7.208 -1.019 1.358) 7.405 2.158 ( -7.857 0.052 -2.754) 8.326 2.694 ( 2.104 0.220 6.930) 7.245 3.094 ( 1.811 1.061 -8.647) 8.898 3.546 ( -1.702 0.199 0.734) 1.864 3.551 ( -8.191 0.159 0.498) 8.207 3.602 ( -5.422 0.609 -1.850) 5.761 3.632 ( -10.963 -0.825 -4.567) 11.905 3.892 ( 1.247 0.239 2.192) 2.533 4.028 ( 2.038 0.320 -4.763) 5.191 4.192 ( 0.923 -3.144 13.324) 13.721 4.485 ( 5.014 0.708 -0.090) 5.065 4.554 ( 2.046 -1.111 6.224) 6.646 4.660 ( -1.604 0.759 -2.364) 2.956 4.677 ( -0.495 1.165 1.579) 2.024 4.716 ( -1.554 -0.521 0.564) 1.733 4.774 ( -8.380 -4.856 6.501) 11.665 5.033 ( 0.415 -2.308 4.762) 5.308 5.303 ( 2.316 0.071 6.779) 7.164 5.692 ( 1.384 0.093 -9.731) 9.829 6.073 ( 2.706 0.837 0.686) 2.915 6.075 ( 4.717 -0.040 2.583) 5.378 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.558 ( -0.000 -0.819 6.829) 6.878 0.733 ( 0.000 8.464 -2.932) 8.957 0.747 ( 0.000 9.056 10.504) 13.869 0.961 ( 0.000 1.283 19.732) 19.774 1.074 ( 0.000 3.993 5.797) 7.039 1.232 ( 0.000 4.957 -7.221) 8.758 1.343 ( 0.000 5.023 2.624) 5.667 1.406 ( -0.000 -4.768 -0.036) 4.768 1.433 ( -0.000 -3.454 -1.733) 3.864 1.571 ( -0.000 -2.136 1.385) 2.546 1.678 ( -0.000 -3.507 0.733) 3.583 1.896 ( -0.000 -0.904 4.364) 4.457 1.914 ( -0.000 -3.278 -1.715) 3.699 1.958 ( -0.000 -1.366 -5.029) 5.211 2.005 ( -0.000 -3.508 -10.006) 10.604 2.072 ( 0.000 0.242 -2.484) 2.496 2.719 ( 0.000 0.011 6.381) 6.381 3.109 ( 0.000 1.168 -8.927) 9.003 3.460 ( 0.000 0.186 0.231) 0.297 3.464 ( 0.000 0.216 0.081) 0.230 3.532 ( 0.000 0.066 0.356) 0.363 3.557 ( 0.000 0.078 -0.501) 0.507 3.902 ( 0.000 0.374 2.215) 2.247 4.043 ( 0.000 0.331 -4.013) 4.026 4.231 ( -0.000 -4.415 16.711) 17.285 4.555 ( -0.000 -0.289 5.394) 5.402 4.590 ( 0.000 0.119 0.112) 0.163 4.604 ( 0.000 0.122 -0.383) 0.402 4.632 ( -0.000 -1.590 5.981) 6.188 4.698 ( 0.000 0.834 1.550) 1.760 4.742 ( -0.000 -2.787 0.781) 2.894 5.052 ( -0.000 -2.701 4.224) 5.014 5.326 ( 0.000 0.086 6.984) 6.984 5.704 ( -0.000 -0.088 -9.501) 9.501 6.094 ( 0.000 1.416 0.842) 1.647 6.129 ( -0.000 -0.098 1.366) 1.370 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.714 ( -7.544 -0.000 0.551) 7.564 0.760 ( 0.034 0.000 -2.763) 2.763 0.967 ( 3.164 0.000 4.755) 5.712 1.002 ( -5.913 -0.000 5.406) 8.012 1.252 ( -5.402 -0.000 -0.733) 5.451 1.338 ( -6.035 -0.000 15.219) 16.372 1.429 ( 0.085 0.000 -6.354) 6.354 1.605 ( -3.367 -0.000 -1.512) 3.691 1.609 ( -1.723 -0.000 1.452) 2.253 1.682 ( -10.647 -0.000 -0.149) 10.648 1.713 ( -7.246 -0.000 0.766) 7.287 1.780 ( 1.041 0.000 2.093) 2.337 2.017 ( -8.131 -0.000 -0.984) 8.191 2.127 ( -8.367 -0.000 -1.739) 8.546 2.193 ( -12.990 -0.000 0.740) 13.011 2.341 ( -9.940 -0.000 -3.844) 10.657 2.657 ( 1.366 0.000 6.777) 6.913 3.067 ( 1.706 0.000 -8.636) 8.803 3.570 ( -0.240 -0.000 2.055) 2.069 3.696 ( -3.659 -0.000 -3.426) 5.013 3.741 ( -9.372 -0.000 0.027) 9.372 3.795 ( -4.642 -0.000 -2.097) 5.093 3.863 ( 1.459 0.000 1.491) 2.086 3.970 ( 3.620 0.000 -4.954) 6.136 4.183 ( -2.265 -0.000 3.871) 4.484 4.354 ( 9.322 0.000 -2.736) 9.716 4.519 ( 0.703 0.000 10.090) 10.114 4.638 ( 1.580 0.000 0.339) 1.616 4.720 ( -1.326 -0.000 0.317) 1.363 4.754 ( -3.305 -0.000 -2.029) 3.878 4.921 ( -9.496 -0.000 4.875) 10.674 5.008 ( -0.002 -0.000 5.426) 5.426 5.246 ( 3.342 0.000 6.158) 7.007 5.641 ( 4.614 0.000 -9.514) 10.574 5.985 ( 3.327 0.000 3.515) 4.840 6.011 ( 4.081 0.000 0.214) 4.087 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -5.277 -0.695 5.358) 7.552 0.786 ( 2.654 2.317 -5.480) 6.515 0.896 ( -3.825 2.855 11.651) 12.591 1.039 ( 0.679 4.866 9.476) 10.674 1.106 ( -5.829 -6.075 10.956) 13.817 1.292 ( 0.962 2.108 2.958) 3.758 1.405 ( -3.503 -2.722 -7.779) 8.955 1.474 ( -9.342 1.281 -0.006) 9.430 1.502 ( -5.801 4.868 -0.561) 7.594 1.551 ( -3.832 -3.722 0.142) 5.344 1.643 ( -0.742 -1.131 2.410) 2.764 1.809 ( 2.175 -0.553 2.709) 3.518 1.936 ( -0.879 -1.037 -5.474) 5.640 1.983 ( -3.942 -0.164 -5.492) 6.763 2.016 ( -7.644 -0.384 1.555) 7.810 2.159 ( -7.879 0.023 -2.764) 8.350 2.695 ( 2.055 0.071 7.473) 7.751 3.102 ( 1.767 0.371 -8.326) 8.519 3.548 ( -1.512 0.076 0.783) 1.705 3.552 ( -8.465 0.047 0.505) 8.480 3.608 ( -5.230 0.572 -1.987) 5.624 3.623 ( -11.489 -0.685 -3.929) 12.162 3.894 ( 1.322 0.102 2.284) 2.641 4.031 ( 2.062 0.151 -4.625) 5.066 4.169 ( 0.819 -1.104 14.241) 14.307 4.493 ( 5.425 0.591 -2.173) 5.874 4.543 ( 1.714 -0.754 8.860) 9.055 4.667 ( -1.976 0.402 -3.108) 3.705 4.689 ( -0.399 0.916 1.446) 1.758 4.709 ( -1.186 -0.611 1.498) 2.005 4.739 ( -7.760 -1.772 5.881) 9.897 5.017 ( 0.594 -0.753 4.626) 4.724 5.304 ( 2.313 0.018 6.850) 7.230 5.693 ( 1.236 0.016 -9.419) 9.500 6.075 ( 4.880 -0.001 2.771) 5.612 6.080 ( 2.846 0.310 0.359) 2.885 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.542 ( -0.000 -1.571 8.087) 8.239 0.802 ( 0.000 4.577 -4.360) 6.321 0.827 ( 0.000 5.712 9.749) 11.299 0.960 ( -0.000 -0.678 23.058) 23.068 1.130 ( 0.000 5.055 5.923) 7.787 1.285 ( 0.000 4.977 -5.503) 7.419 1.360 ( -0.000 -3.546 -0.244) 3.554 1.393 ( -0.000 -4.014 -3.564) 5.367 1.399 ( 0.000 5.397 0.399) 5.412 1.537 ( -0.000 -4.176 0.613) 4.221 1.649 ( -0.000 -1.835 2.591) 3.175 1.886 ( -0.000 -1.886 -1.806) 2.611 1.888 ( -0.000 -0.515 4.821) 4.849 1.945 ( -0.000 -1.045 -6.628) 6.710 1.971 ( -0.000 -2.437 -7.953) 8.318 2.074 ( 0.000 0.130 -2.543) 2.546 2.719 ( -0.000 -0.014 7.472) 7.472 3.119 ( 0.000 0.594 -8.368) 8.389 3.462 ( 0.000 0.108 0.236) 0.260 3.466 ( 0.000 0.126 0.077) 0.147 3.533 ( 0.000 0.037 0.368) 0.370 3.557 ( 0.000 0.044 -0.493) 0.495 3.906 ( 0.000 0.257 2.430) 2.443 4.047 ( 0.000 0.277 -3.053) 3.066 4.196 ( -0.000 -2.200 16.743) 16.887 4.562 ( 0.000 1.431 5.640) 5.819 4.591 ( 0.000 0.069 0.106) 0.127 4.605 ( 0.000 0.070 -0.389) 0.396 4.610 ( -0.000 -2.501 5.453) 5.999 4.705 ( 0.000 0.546 0.721) 0.904 4.723 ( -0.000 -1.090 0.646) 1.267 5.030 ( -0.000 -1.367 4.079) 4.302 5.327 ( 0.000 0.039 7.044) 7.044 5.703 ( -0.000 -0.087 -8.920) 8.920 6.106 ( 0.000 0.790 0.605) 0.995 6.129 ( 0.000 0.031 1.574) 1.574 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 0.000 8.802) 8.802 0.827 ( -0.000 -0.000 -6.887) 6.887 0.859 ( 0.000 0.000 9.583) 9.583 0.955 ( 0.000 0.000 26.828) 26.828 1.159 ( 0.000 0.000 5.081) 5.081 1.331 ( 0.000 0.000 -4.079) 4.079 1.333 ( -0.000 -0.000 0.021) 0.021 1.361 ( 0.000 0.000 -5.443) 5.443 1.439 ( -0.000 -0.000 -1.586) 1.586 1.503 ( 0.000 0.000 1.898) 1.898 1.639 ( 0.000 0.000 2.971) 2.971 1.876 ( 0.000 0.000 -1.895) 1.895 1.886 ( 0.000 0.000 4.992) 4.992 1.938 ( 0.000 0.000 -8.011) 8.011 1.959 ( 0.000 0.000 -6.179) 6.179 2.075 ( 0.000 0.000 -2.563) 2.563 2.719 ( -0.000 -0.000 7.855) 7.855 3.122 ( 0.000 0.000 -8.181) 8.181 3.462 ( -0.000 -0.000 0.238) 0.238 3.467 ( 0.000 0.000 0.075) 0.075 3.533 ( 0.000 0.000 0.372) 0.372 3.558 ( 0.000 0.000 -0.490) 0.490 3.907 ( 0.000 0.000 2.508) 2.508 4.049 ( -0.000 -0.000 -2.540) 2.540 4.185 ( 0.000 0.000 16.357) 16.357 4.583 ( 0.000 0.000 15.003) 15.003 4.583 ( -0.000 -0.000 -4.207) 4.207 4.592 ( 0.000 0.000 0.104) 0.104 4.606 ( 0.000 0.000 -0.392) 0.392 4.709 ( 0.000 0.000 -0.355) 0.355 4.717 ( -0.000 -0.000 1.741) 1.741 5.023 ( 0.000 0.000 4.034) 4.034 5.327 ( 0.000 0.000 7.069) 7.069 5.703 ( 0.000 0.000 -8.717) 8.717 6.110 ( 0.000 0.000 0.540) 0.540 6.129 ( 0.000 0.000 1.653) 1.653 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 0.000 -11.502) 11.502 0.366 ( 0.000 0.000 11.502) 11.502 0.810 ( 0.000 0.000 -15.796) 15.796 0.810 ( 0.000 0.000 15.796) 15.796 1.061 ( 0.000 0.000 -5.274) 5.274 1.061 ( 0.000 0.000 5.274) 5.274 1.531 ( 0.000 0.000 -0.680) 0.680 1.531 ( 0.000 0.000 0.680) 0.680 1.605 ( 0.000 0.000 -15.529) 15.529 1.605 ( 0.000 0.000 15.529) 15.529 1.744 ( 0.000 0.000 -9.066) 9.066 1.744 ( 0.000 0.000 9.066) 9.066 1.998 ( 0.000 0.000 -3.298) 3.298 1.998 ( 0.000 0.000 3.298) 3.298 2.042 ( 0.000 0.000 -0.036) 0.036 2.042 ( 0.000 0.000 0.036) 0.036 2.807 ( 0.000 0.000 -8.006) 8.006 2.807 ( 0.000 0.000 8.006) 8.006 3.457 ( 0.000 0.000 -0.086) 0.086 3.457 ( 0.000 0.000 0.086) 0.086 3.540 ( 0.000 0.000 -0.598) 0.598 3.540 ( 0.000 0.000 0.598) 0.598 3.947 ( 0.000 0.000 -3.389) 3.389 3.947 ( 0.000 0.000 3.389) 3.389 4.514 ( 0.000 0.000 -6.573) 6.573 4.514 ( 0.000 0.000 6.573) 6.573 4.591 ( 0.000 0.000 -0.347) 0.347 4.591 ( 0.000 0.000 0.347) 0.347 4.651 ( 0.000 0.000 -0.072) 0.072 4.651 ( 0.000 0.000 0.072) 0.072 5.193 ( 0.000 0.000 -4.930) 4.930 5.193 ( 0.000 0.000 4.930) 4.930 5.479 ( 0.000 0.000 -6.796) 6.796 5.479 ( 0.000 0.000 6.796) 6.796 6.119 ( 0.000 0.000 -3.014) 3.014 6.119 ( 0.000 0.000 3.014) 3.014 ======================= Grid point 304 (88/129) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 10.778 -1.734 -6.906) 12.918 0.496 ( 10.778 -1.734 6.906) 12.918 0.829 ( 2.441 -1.262 -10.977) 11.316 0.829 ( 2.441 -1.262 10.977) 11.316 1.156 ( 7.767 -0.651 -3.984) 8.753 1.156 ( 7.767 -0.651 3.984) 8.753 1.551 ( 1.847 0.637 -3.236) 3.780 1.551 ( 1.847 0.637 3.236) 3.780 1.667 ( 5.455 0.596 -7.497) 9.290 1.667 ( 5.455 0.596 7.497) 9.290 1.742 ( 1.881 0.023 -13.574) 13.704 1.742 ( 1.881 0.023 13.574) 13.704 1.970 ( -2.368 0.645 -0.921) 2.622 1.970 ( -2.368 0.645 0.921) 2.622 2.099 ( 5.771 0.139 -2.712) 6.378 2.099 ( 5.771 0.139 2.712) 6.378 2.794 ( -1.235 -0.752 -8.262) 8.387 2.794 ( -1.235 -0.752 8.262) 8.387 3.544 ( 6.152 -0.189 -0.304) 6.162 3.544 ( 6.152 -0.189 0.304) 6.162 3.568 ( 3.950 -0.087 -0.288) 3.962 3.568 ( 3.950 -0.087 0.288) 3.962 3.940 ( -0.863 0.058 -3.162) 3.278 3.940 ( -0.863 0.058 3.162) 3.278 4.432 ( -6.533 0.293 -4.437) 7.903 4.432 ( -6.533 0.293 4.437) 7.903 4.615 ( 0.996 0.150 -1.734) 2.005 4.615 ( 0.996 0.150 1.734) 2.005 4.659 ( 1.007 -0.704 -0.543) 1.343 4.659 ( 1.007 -0.704 0.543) 1.343 5.207 ( 1.599 1.935 -6.234) 6.721 5.207 ( 1.599 1.935 6.234) 6.721 5.457 ( -2.348 -0.371 -7.415) 7.787 5.457 ( -2.348 -0.371 7.415) 7.787 6.097 ( -1.941 0.217 -1.899) 2.724 6.097 ( -1.941 0.217 1.899) 2.724 ======================= Grid point 306 (89/129) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 10.637 0.357 -1.316) 10.724 0.720 ( 10.637 0.357 1.316) 10.724 0.919 ( 6.160 -0.812 -1.792) 6.467 0.919 ( 6.160 -0.812 1.792) 6.467 1.310 ( 7.066 -2.533 -3.173) 8.149 1.310 ( 7.066 -2.533 3.173) 8.149 1.590 ( 2.625 1.556 -2.416) 3.892 1.590 ( 2.625 1.556 2.416) 3.892 1.719 ( 2.169 0.381 -5.097) 5.552 1.719 ( 2.169 0.381 5.097) 5.552 1.852 ( 2.483 4.880 -6.824) 8.749 1.852 ( 2.483 4.880 6.824) 8.749 1.968 ( 6.717 -3.847 -5.335) 9.401 1.968 ( 6.717 -3.847 5.335) 9.401 2.250 ( 9.706 -0.050 -3.602) 10.353 2.250 ( 9.706 -0.050 3.602) 10.353 2.781 ( -0.222 -0.905 -8.500) 8.551 2.781 ( -0.222 -0.905 8.500) 8.551 3.603 ( 2.005 -0.321 -2.676) 3.359 3.603 ( 2.005 -0.321 2.676) 3.359 3.714 ( 7.420 -0.612 -0.998) 7.512 3.714 ( 7.420 -0.612 0.998) 7.512 3.905 ( -2.780 0.158 -1.697) 3.261 3.905 ( -2.780 0.158 1.697) 3.261 4.301 ( -6.133 0.284 -1.655) 6.359 4.301 ( -6.133 0.284 1.655) 6.359 4.620 ( -0.016 -0.041 -1.512) 1.512 4.620 ( -0.016 -0.041 1.512) 1.512 4.701 ( 2.648 -0.473 -1.579) 3.119 4.701 ( 2.648 -0.473 1.579) 3.119 5.217 ( 0.376 2.588 -7.267) 7.723 5.217 ( 0.376 2.588 7.267) 7.723 5.397 ( -4.003 -0.675 -8.236) 9.182 5.397 ( -4.003 -0.675 8.236) 9.182 6.054 ( -2.124 0.720 -0.350) 2.270 6.054 ( -2.124 0.720 0.350) 2.270 ======================= Grid point 308 (90/129) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 3.552 0.636 -1.873) 4.066 0.854 ( 3.552 0.636 1.873) 4.066 1.078 ( 10.453 2.334 -5.332) 11.964 1.078 ( 10.453 2.334 5.332) 11.964 1.450 ( 5.498 -2.389 -2.404) 6.458 1.450 ( 5.498 -2.389 2.404) 6.458 1.622 ( 1.897 3.199 -0.383) 3.739 1.622 ( 1.897 3.199 0.383) 3.739 1.759 ( 1.554 0.564 -5.601) 5.840 1.759 ( 1.554 0.564 5.601) 5.840 1.819 ( -0.969 0.063 -1.337) 1.653 1.819 ( -0.969 0.063 1.337) 1.653 2.158 ( 7.142 -2.837 -2.595) 8.112 2.158 ( 7.142 -2.837 2.595) 8.112 2.463 ( 11.912 -0.065 -3.357) 12.377 2.463 ( 11.912 -0.065 3.357) 12.377 2.805 ( 2.589 -0.481 -7.437) 7.890 2.805 ( 2.589 -0.481 7.437) 7.890 3.611 ( -2.082 -0.356 -4.691) 5.144 3.611 ( -2.082 -0.356 4.691) 5.144 3.824 ( 3.510 -0.394 -1.802) 3.965 3.824 ( 3.510 -0.394 1.802) 3.965 3.845 ( -2.362 0.018 -1.368) 2.729 3.845 ( -2.362 0.018 1.368) 2.729 4.225 ( -1.232 0.276 -2.341) 2.660 4.225 ( -1.232 0.276 2.341) 2.660 4.629 ( 1.216 0.052 -1.589) 2.002 4.629 ( 1.216 0.052 1.589) 2.002 4.751 ( 2.007 -0.190 -1.674) 2.620 4.751 ( 2.007 -0.190 1.674) 2.620 5.190 ( -1.850 2.309 -5.861) 6.566 5.190 ( -1.850 2.309 5.861) 6.566 5.317 ( -4.573 -0.708 -7.224) 8.579 5.317 ( -4.573 -0.708 7.224) 8.579 6.014 ( -1.453 1.208 -1.958) 2.721 6.014 ( -1.453 1.208 1.958) 2.721 ======================= Grid point 310 (91/129) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.198 0.025 -1.469) 1.483 0.881 ( 0.198 0.025 1.469) 1.483 1.256 ( 8.989 4.557 -5.020) 11.259 1.256 ( 8.989 4.557 5.020) 11.259 1.487 ( -1.181 4.368 -1.062) 4.648 1.487 ( -1.181 4.368 1.062) 4.648 1.665 ( 3.698 -0.601 -0.300) 3.759 1.665 ( 3.698 -0.601 0.300) 3.759 1.780 ( 1.272 -0.622 -1.042) 1.758 1.780 ( 1.272 -0.622 1.042) 1.758 1.830 ( 0.308 -3.464 -2.745) 4.431 1.830 ( 0.308 -3.464 2.745) 4.431 2.244 ( 1.118 -1.909 -0.915) 2.394 2.244 ( 1.118 -1.909 0.915) 2.394 2.659 ( 7.249 -0.144 -12.545) 14.490 2.659 ( 7.249 -0.144 12.545) 14.490 2.889 ( 5.642 -0.140 -3.295) 6.535 2.889 ( 5.642 -0.140 3.295) 6.535 3.526 ( -5.851 0.021 -5.145) 7.791 3.526 ( -5.851 0.021 5.145) 7.791 3.814 ( -0.432 0.182 -1.129) 1.222 3.814 ( -0.432 0.182 1.129) 1.222 3.896 ( 4.113 0.106 -2.308) 4.718 3.896 ( 4.113 0.106 2.308) 4.718 4.237 ( 1.789 0.089 -3.546) 3.973 4.237 ( 1.789 0.089 3.546) 3.973 4.672 ( 3.283 0.142 -1.550) 3.633 4.672 ( 3.283 0.142 1.550) 3.633 4.771 ( -0.068 -0.023 -2.168) 2.169 4.771 ( -0.068 -0.023 2.168) 2.169 5.123 ( -3.967 1.479 -1.874) 4.630 5.123 ( -3.967 1.479 1.874) 4.630 5.238 ( -3.786 -0.360 -3.251) 5.003 5.238 ( -3.786 -0.360 3.251) 5.003 5.985 ( -0.918 1.234 -3.313) 3.653 5.985 ( -0.918 1.234 3.313) 3.653 ======================= Grid point 312 (92/129) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.495 -0.332 -0.993) 1.158 0.877 ( -0.495 -0.332 0.993) 1.158 1.329 ( 0.271 4.108 -5.335) 6.739 1.329 ( 0.271 4.108 5.335) 6.739 1.452 ( 1.631 3.624 -0.637) 4.025 1.452 ( 1.631 3.624 0.637) 4.025 1.723 ( 1.596 0.025 -0.452) 1.659 1.723 ( 1.596 0.025 0.452) 1.659 1.809 ( 0.688 -2.757 -2.058) 3.509 1.809 ( 0.688 -2.757 2.058) 3.509 1.863 ( 1.396 -1.991 -2.450) 3.452 1.863 ( 1.396 -1.991 2.450) 3.452 2.250 ( -0.683 -1.035 -3.045) 3.287 2.250 ( -0.683 -1.035 3.045) 3.287 2.737 ( 1.620 0.235 -13.281) 13.381 2.737 ( 1.620 0.235 13.281) 13.381 2.989 ( 3.872 -0.216 -2.718) 4.736 2.989 ( 3.872 -0.216 2.718) 4.736 3.428 ( -3.684 0.234 -4.223) 5.609 3.428 ( -3.684 0.234 4.223) 5.609 3.809 ( -0.135 0.234 -1.890) 1.909 3.809 ( -0.135 0.234 1.890) 1.909 3.991 ( 5.230 0.333 -3.260) 6.172 3.991 ( 5.230 0.333 3.260) 6.172 4.269 ( 1.216 -0.083 -5.150) 5.292 4.269 ( 1.216 -0.083 5.150) 5.292 4.731 ( 0.568 -0.055 -1.161) 1.294 4.731 ( 0.568 -0.055 1.161) 1.294 4.772 ( 2.668 0.124 -3.148) 4.128 4.772 ( 2.668 0.124 3.148) 4.128 5.029 ( -4.969 0.680 -5.250) 7.260 5.029 ( -4.969 0.680 5.250) 7.260 5.180 ( -2.207 -0.044 -3.293) 3.964 5.180 ( -2.207 -0.044 3.293) 3.964 5.965 ( -0.531 0.755 -4.088) 4.191 5.965 ( -0.531 0.755 4.088) 4.191 ======================= Grid point 314 (93/129) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-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| 0.872 ( 0.000 -0.000 -0.522) 0.522 0.872 ( 0.000 -0.000 0.522) 0.522 1.304 ( 0.000 -0.000 -5.796) 5.796 1.304 ( 0.000 -0.000 5.796) 5.796 1.468 ( 0.000 -0.000 -1.241) 1.241 1.468 ( 0.000 -0.000 1.241) 1.241 1.735 ( -0.000 -0.000 -0.312) 0.312 1.735 ( 0.000 -0.000 0.312) 0.312 1.827 ( 0.000 -0.000 -2.130) 2.130 1.827 ( 0.000 -0.000 2.130) 2.130 1.884 ( 0.000 -0.000 -6.386) 6.386 1.884 ( 0.000 -0.000 6.386) 6.386 2.245 ( 0.000 -0.000 -6.058) 6.058 2.245 ( 0.000 -0.000 6.058) 6.058 2.747 ( 0.000 -0.000 -12.385) 12.385 2.747 ( 0.000 -0.000 12.385) 12.385 3.027 ( 0.000 -0.000 -3.001) 3.001 3.027 ( 0.000 -0.000 3.001) 3.001 3.392 ( 0.000 -0.000 -3.815) 3.815 3.392 ( 0.000 -0.000 3.815) 3.815 3.807 ( 0.000 -0.000 -2.069) 2.069 3.807 ( 0.000 -0.000 2.069) 2.069 4.050 ( 0.000 -0.000 -2.559) 2.559 4.050 ( 0.000 -0.000 2.559) 2.559 4.281 ( 0.000 -0.000 -7.153) 7.153 4.281 ( 0.000 -0.000 7.153) 7.153 4.721 ( 0.000 -0.000 -3.503) 3.503 4.721 ( 0.000 -0.000 3.503) 3.503 4.830 ( 0.000 -0.000 -0.800) 0.800 4.830 ( 0.000 -0.000 0.800) 0.800 4.959 ( -0.000 -0.000 -9.361) 9.361 4.959 ( 0.000 -0.000 9.361) 9.361 5.158 ( 0.000 -0.000 -4.404) 4.404 5.158 ( 0.000 -0.000 4.404) 4.404 5.958 ( 0.000 -0.000 -4.323) 4.323 5.958 ( 0.000 -0.000 4.323) 4.323 ======================= Grid point 330 (94/129) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 11.129 0.000 -0.895) 11.165 0.722 ( 11.129 0.000 0.895) 11.165 0.915 ( 6.864 0.000 -1.558) 7.038 0.915 ( 6.864 0.000 1.558) 7.038 1.296 ( 6.785 0.000 -2.660) 7.287 1.296 ( 6.785 0.000 2.660) 7.287 1.598 ( 2.836 0.000 -2.905) 4.060 1.598 ( 2.836 0.000 2.905) 4.060 1.721 ( 1.965 0.000 -5.451) 5.795 1.721 ( 1.965 0.000 5.451) 5.795 1.890 ( 2.520 0.000 -5.648) 6.185 1.890 ( 2.520 0.000 5.648) 6.185 1.936 ( 6.280 0.000 -7.016) 9.417 1.936 ( 6.280 0.000 7.016) 9.417 2.249 ( 9.730 0.000 -3.593) 10.372 2.249 ( 9.730 0.000 3.593) 10.372 2.776 ( -0.050 -0.000 -8.349) 8.350 2.776 ( -0.050 -0.000 8.349) 8.350 3.601 ( 1.988 0.000 -2.680) 3.337 3.601 ( 1.988 0.000 2.680) 3.337 3.710 ( 7.421 0.000 -0.963) 7.483 3.710 ( 7.421 0.000 0.963) 7.483 3.906 ( -2.808 -0.000 -1.665) 3.265 3.906 ( -2.808 -0.000 1.665) 3.265 4.303 ( -6.163 -0.000 -1.428) 6.326 4.303 ( -6.163 -0.000 1.428) 6.326 4.620 ( -0.026 -0.000 -1.495) 1.495 4.620 ( -0.026 -0.000 1.495) 1.495 4.698 ( 2.805 0.000 -1.368) 3.121 4.698 ( 2.805 0.000 1.368) 3.121 5.231 ( 0.088 0.000 -7.939) 7.939 5.231 ( 0.088 0.000 7.939) 7.939 5.393 ( -3.995 -0.000 -8.013) 8.953 5.393 ( -3.995 -0.000 8.013) 8.953 6.058 ( -2.043 -0.000 -0.042) 2.044 6.058 ( -2.043 -0.000 0.042) 2.044 ======================= Grid point 332 (95/129) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 3.227 0.197 -2.313) 3.975 0.858 ( 3.227 0.197 2.313) 3.975 1.099 ( 11.709 1.179 -4.659) 12.657 1.099 ( 11.709 1.179 4.659) 12.657 1.427 ( 6.394 -1.420 -1.716) 6.771 1.427 ( 6.394 -1.420 1.716) 6.771 1.649 ( 2.478 1.465 -0.317) 2.896 1.649 ( 2.478 1.465 0.317) 2.896 1.763 ( 2.034 0.179 -5.324) 5.702 1.763 ( 2.034 0.179 5.324) 5.702 1.821 ( -4.231 0.223 -1.078) 4.372 1.821 ( -4.231 0.223 1.078) 4.372 2.135 ( 7.862 -1.248 -3.338) 8.631 2.135 ( 7.862 -1.248 3.338) 8.631 2.462 ( 11.840 -0.020 -3.472) 12.339 2.462 ( 11.840 -0.020 3.472) 12.339 2.802 ( 2.850 -0.174 -7.239) 7.782 2.802 ( 2.850 -0.174 7.239) 7.782 3.609 ( -1.972 -0.135 -4.706) 5.104 3.609 ( -1.972 -0.135 4.706) 5.104 3.821 ( 3.903 -0.145 -1.625) 4.230 3.821 ( 3.903 -0.145 1.625) 4.230 3.845 ( -2.514 0.009 -1.273) 2.818 3.845 ( -2.514 0.009 1.273) 2.818 4.227 ( -1.310 0.099 -2.421) 2.754 4.227 ( -1.310 0.099 2.421) 2.754 4.629 ( 1.271 0.025 -1.618) 2.058 4.629 ( 1.271 0.025 1.618) 2.058 4.749 ( 2.117 -0.070 -1.585) 2.645 4.749 ( 2.117 -0.070 1.585) 2.645 5.208 ( -2.293 0.903 -6.516) 6.966 5.208 ( -2.293 0.903 6.516) 6.966 5.311 ( -4.468 -0.331 -6.708) 8.067 5.311 ( -4.468 -0.331 6.708) 8.067 6.023 ( -1.457 0.458 -1.935) 2.465 6.023 ( -1.457 0.458 1.935) 2.465 ======================= Grid point 334 (96/129) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.037 -0.005 -1.429) 1.429 0.881 ( -0.037 -0.005 1.429) 1.429 1.299 ( 9.244 3.212 -4.536) 10.786 1.299 ( 9.244 3.212 4.536) 10.786 1.520 ( 1.594 1.693 -0.672) 2.420 1.520 ( 1.594 1.693 0.672) 2.420 1.671 ( 1.763 1.863 -0.189) 2.572 1.671 ( 1.763 1.863 0.189) 2.572 1.759 ( -1.597 -3.335 -0.698) 3.764 1.759 ( -1.597 -3.335 0.698) 3.764 1.806 ( 1.646 -0.896 -3.056) 3.585 1.806 ( 1.646 -0.896 3.056) 3.585 2.227 ( 1.634 -1.218 -0.871) 2.217 2.227 ( 1.634 -1.218 0.871) 2.217 2.658 ( 7.400 -0.054 -12.776) 14.764 2.658 ( 7.400 -0.054 12.776) 14.764 2.888 ( 5.656 -0.077 -3.305) 6.551 2.888 ( 5.656 -0.077 3.305) 6.551 3.526 ( -5.665 0.007 -5.132) 7.644 3.526 ( -5.665 0.007 5.132) 7.644 3.816 ( -0.368 0.102 -1.194) 1.254 3.816 ( -0.368 0.102 1.194) 1.254 3.897 ( 4.288 0.059 -2.313) 4.872 3.897 ( 4.288 0.059 2.313) 4.872 4.238 ( 1.705 0.054 -3.583) 3.968 4.238 ( 1.705 0.054 3.583) 3.968 4.673 ( 3.258 0.081 -1.545) 3.607 4.673 ( 3.258 0.081 1.545) 3.607 4.770 ( -0.007 -0.005 -2.228) 2.228 4.770 ( -0.007 -0.005 2.228) 2.228 5.136 ( -4.501 0.883 -1.268) 4.758 5.136 ( -4.501 0.883 1.268) 4.758 5.234 ( -3.548 -0.254 -1.974) 4.068 5.234 ( -3.548 -0.254 1.974) 4.068 5.995 ( -1.114 0.723 -3.382) 3.634 5.995 ( -1.114 0.723 3.382) 3.634 ======================= Grid point 336 (97/129) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.494 -0.217 -0.895) 1.045 0.874 ( -0.494 -0.217 0.895) 1.045 1.370 ( -0.748 3.473 -4.909) 6.060 1.370 ( -0.748 3.473 4.909) 6.060 1.491 ( -0.334 3.673 -0.457) 3.716 1.491 ( -0.334 3.673 0.457) 3.716 1.713 ( 0.715 -2.383 -0.591) 2.558 1.713 ( 0.715 -2.383 0.591) 2.558 1.779 ( 2.472 -2.032 -0.685) 3.272 1.779 ( 2.472 -2.032 0.685) 3.272 1.852 ( 2.356 -0.439 -3.998) 4.661 1.852 ( 2.356 -0.439 3.998) 4.661 2.240 ( -0.230 -0.856 -2.988) 3.117 2.240 ( -0.230 -0.856 2.988) 3.117 2.739 ( 1.653 0.151 -13.591) 13.692 2.739 ( 1.653 0.151 13.591) 13.692 2.988 ( 3.911 -0.141 -2.752) 4.784 2.988 ( 3.911 -0.141 2.752) 4.784 3.430 ( -3.717 0.166 -4.185) 5.599 3.430 ( -3.717 0.166 4.185) 5.599 3.811 ( -0.199 0.164 -1.969) 1.985 3.811 ( -0.199 0.164 1.969) 1.985 3.994 ( 5.222 0.245 -3.249) 6.155 3.994 ( 5.222 0.245 3.249) 6.155 4.268 ( 1.156 -0.057 -5.152) 5.281 4.268 ( 1.156 -0.057 5.152) 5.281 4.730 ( 0.536 -0.037 -1.193) 1.308 4.730 ( 0.536 -0.037 1.193) 1.308 4.773 ( 2.620 0.090 -3.223) 4.154 4.773 ( 2.620 0.090 3.223) 4.154 5.035 ( -5.308 0.491 -5.389) 7.580 5.035 ( -5.308 0.491 5.389) 7.580 5.180 ( -2.124 -0.032 -3.736) 4.298 5.180 ( -2.124 -0.032 3.736) 4.298 5.973 ( -0.881 0.557 -4.165) 4.294 5.973 ( -0.881 0.557 4.165) 4.294 ======================= Grid point 338 (98/129) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.297 0.005 -0.454) 0.543 0.872 ( 0.297 0.005 0.454) 0.543 1.310 ( -2.160 1.172 -5.831) 6.327 1.310 ( -2.160 1.172 5.831) 6.327 1.463 ( -2.511 -0.979 -1.239) 2.967 1.463 ( -2.511 -0.979 1.239) 2.967 1.723 ( -0.308 -1.792 -0.236) 1.833 1.723 ( -0.308 -1.792 0.236) 1.833 1.836 ( 1.924 1.317 -2.753) 3.607 1.836 ( 1.924 1.317 2.753) 3.607 1.887 ( 1.309 0.527 -5.625) 5.800 1.887 ( 1.309 0.527 5.625) 5.800 2.244 ( 0.545 -0.139 -6.060) 6.086 2.244 ( 0.545 -0.139 6.060) 6.086 2.747 ( -0.270 -0.078 -12.443) 12.446 2.747 ( -0.270 -0.078 12.443) 12.446 3.027 ( 0.172 0.030 -3.015) 3.020 3.027 ( 0.172 0.030 3.015) 3.020 3.392 ( -0.175 -0.005 -3.810) 3.814 3.392 ( -0.175 -0.005 3.810) 3.814 3.807 ( -0.161 -0.009 -2.073) 2.079 3.807 ( -0.161 -0.009 2.073) 2.079 4.050 ( -0.297 0.009 -2.559) 2.576 4.050 ( -0.297 0.009 2.559) 2.576 4.281 ( 0.134 -0.005 -7.151) 7.153 4.281 ( 0.134 -0.005 7.151) 7.153 4.721 ( 0.033 0.011 -3.504) 3.504 4.721 ( 0.033 0.011 3.504) 3.504 4.830 ( 0.027 -0.017 -0.793) 0.793 4.830 ( 0.027 -0.017 0.793) 0.793 4.959 ( -0.444 0.001 -9.359) 9.369 4.959 ( -0.444 0.001 9.359) 9.369 5.158 ( -0.002 0.011 -4.402) 4.402 5.158 ( -0.002 0.011 4.402) 4.402 5.958 ( -0.421 0.002 -4.323) 4.343 5.958 ( -0.421 0.002 4.323) 4.343 ======================= Grid point 340 (99/129) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.502 0.382 -1.092) 1.261 0.881 ( 0.502 0.382 1.092) 1.261 1.288 ( -2.015 -3.404 -5.871) 7.079 1.288 ( -2.015 -3.404 5.871) 7.079 1.415 ( -2.630 -3.356 -0.827) 4.343 1.415 ( -2.630 -3.356 0.827) 4.343 1.720 ( -0.951 -0.441 -0.886) 1.372 1.720 ( -0.951 -0.441 0.886) 1.372 1.827 ( -1.833 0.714 -3.963) 4.424 1.827 ( -1.833 0.714 3.963) 4.424 1.895 ( 0.458 3.588 -0.977) 3.747 1.895 ( 0.458 3.588 0.977) 3.747 2.261 ( 1.203 0.907 -3.134) 3.477 2.261 ( 1.203 0.907 3.134) 3.477 2.734 ( -1.526 -0.273 -12.963) 13.055 2.734 ( -1.526 -0.273 12.963) 13.055 2.992 ( -3.836 0.243 -2.675) 4.683 2.992 ( -3.836 0.243 2.675) 4.683 3.425 ( 3.644 -0.242 -4.257) 5.609 3.425 ( 3.644 -0.242 4.257) 5.609 3.807 ( 0.060 -0.245 -1.802) 1.819 3.807 ( 0.060 -0.245 1.802) 1.819 3.988 ( -5.248 -0.329 -3.277) 6.195 3.988 ( -5.248 -0.329 3.277) 6.195 4.270 ( -1.277 0.089 -5.140) 5.297 4.270 ( -1.277 0.089 5.140) 5.297 4.732 ( -0.630 0.060 -1.134) 1.299 4.732 ( -0.630 0.060 1.134) 1.299 4.771 ( -2.693 -0.125 -3.074) 4.088 4.771 ( -2.693 -0.125 3.074) 4.088 5.022 ( 4.576 -0.693 -5.104) 6.889 5.022 ( 4.576 -0.693 5.104) 6.889 5.181 ( 2.288 0.047 -2.697) 3.536 5.181 ( 2.288 0.047 2.697) 3.536 5.957 ( 0.132 -0.749 -3.980) 4.052 5.957 ( 0.132 -0.749 3.980) 4.052 ======================= Grid point 342 (100/129) ======================= q-point: (-0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.619 -0.100 -1.540) 1.663 0.881 ( -0.619 -0.100 1.540) 1.663 1.208 ( -8.193 -4.371 -5.496) 10.791 1.208 ( -8.193 -4.371 5.496) 10.791 1.436 ( 1.491 -5.041 -1.239) 5.401 1.436 ( 1.491 -5.041 1.239) 5.401 1.676 ( -3.500 1.268 -0.458) 3.751 1.676 ( -3.500 1.268 0.458) 3.751 1.781 ( -2.253 -0.209 -1.685) 2.821 1.781 ( -2.253 -0.209 1.685) 2.821 1.869 ( -1.003 3.691 -2.313) 4.469 1.869 ( -1.003 3.691 2.313) 4.469 2.265 ( -0.569 1.912 -0.899) 2.188 2.265 ( -0.569 1.912 0.899) 2.188 2.661 ( -7.009 0.254 -12.175) 14.050 2.661 ( -7.009 0.254 12.175) 14.050 2.891 ( -5.626 0.170 -3.281) 6.515 2.891 ( -5.626 0.170 3.281) 6.515 3.526 ( 6.101 -0.037 -5.161) 7.991 3.526 ( 6.101 -0.037 5.161) 7.991 3.812 ( 0.523 -0.219 -1.032) 1.178 3.812 ( 0.523 -0.219 1.032) 1.178 3.895 ( -3.874 -0.129 -2.306) 4.510 3.895 ( -3.874 -0.129 2.306) 4.510 4.236 ( -1.912 -0.095 -3.483) 3.975 4.236 ( -1.912 -0.095 3.483) 3.975 4.670 ( -3.304 -0.167 -1.554) 3.655 4.670 ( -3.304 -0.167 1.554) 3.655 4.771 ( 0.149 0.051 -2.072) 2.078 4.771 ( 0.149 0.051 2.072) 2.078 5.106 ( 3.304 -1.680 -1.820) 4.129 5.106 ( 3.304 -1.680 1.820) 4.129 5.241 ( 4.021 0.337 -3.885) 5.601 5.241 ( 4.021 0.337 3.885) 5.601 5.971 ( 0.670 -1.395 -3.162) 3.520 5.971 ( 0.670 -1.395 3.162) 3.520 ======================= Grid point 344 (101/129) ======================= q-point: (-0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -4.083 -1.091 -1.287) 4.418 0.845 ( -4.083 -1.091 1.287) 4.418 1.056 ( -8.413 -1.707 -5.876) 10.402 1.056 ( -8.413 -1.707 5.876) 10.402 1.460 ( -2.581 -1.325 -2.923) 4.119 1.460 ( -2.581 -1.325 2.923) 4.119 1.597 ( -3.217 -0.762 -0.778) 3.396 1.597 ( -3.217 -0.762 0.778) 3.396 1.752 ( -1.304 -0.807 -5.747) 5.948 1.752 ( -1.304 -0.807 5.747) 5.948 1.821 ( -2.282 0.558 -1.603) 2.844 1.821 ( -2.282 0.558 1.603) 2.844 2.190 ( -6.541 3.000 -1.693) 7.392 2.190 ( -6.541 3.000 1.693) 7.392 2.463 ( -12.080 0.114 -3.158) 12.487 2.463 ( -12.080 0.114 3.158) 12.487 2.811 ( -2.148 0.670 -7.758) 8.078 2.811 ( -2.148 0.670 7.758) 8.078 3.616 ( 2.262 0.453 -4.669) 5.208 3.616 ( 2.262 0.453 4.669) 5.208 3.829 ( -2.646 0.515 -2.150) 3.448 3.829 ( -2.646 0.515 2.150) 3.448 3.845 ( 1.924 0.010 -1.608) 2.507 3.845 ( 1.924 0.010 1.608) 2.507 4.221 ( 1.091 -0.394 -2.169) 2.459 4.221 ( 1.091 -0.394 2.169) 2.459 4.629 ( -1.097 -0.031 -1.537) 1.888 4.629 ( -1.097 -0.031 1.537) 1.888 4.753 ( -1.836 0.260 -1.755) 2.553 4.753 ( -1.836 0.260 1.755) 2.553 5.161 ( 1.102 -3.011 -4.714) 5.701 5.161 ( 1.102 -3.011 4.714) 5.701 5.325 ( 4.717 0.730 -7.692) 9.053 5.325 ( 4.717 0.730 7.692) 9.053 5.999 ( 1.491 -1.552 -1.910) 2.878 5.999 ( 1.491 -1.552 1.910) 2.878 ======================= Grid point 346 (102/129) ======================= q-point: (-0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -9.188 -0.152 -1.681) 9.342 0.717 ( -9.188 -0.152 1.681) 9.342 0.932 ( -4.630 1.533 -2.742) 5.595 0.932 ( -4.630 1.533 2.742) 5.595 1.345 ( -7.331 3.784 -4.212) 9.263 1.345 ( -7.331 3.784 4.212) 9.263 1.565 ( -2.183 -3.068 -1.032) 3.904 1.565 ( -2.183 -3.068 1.032) 3.904 1.713 ( -2.881 -0.870 -4.118) 5.100 1.713 ( -2.881 -0.870 4.118) 5.100 1.804 ( -1.857 -3.850 -8.292) 9.329 1.804 ( -1.857 -3.850 8.292) 9.329 2.004 ( -8.324 2.858 -4.483) 9.877 2.004 ( -8.324 2.858 4.483) 9.877 2.250 ( -9.652 0.061 -3.636) 10.315 2.250 ( -9.652 0.061 3.636) 10.315 2.795 ( 0.659 1.511 -8.875) 9.027 2.795 ( 0.659 1.511 8.875) 9.027 3.608 ( -2.048 0.530 -2.675) 3.410 3.608 ( -2.048 0.530 2.675) 3.410 3.723 ( -7.446 1.023 -1.085) 7.594 3.723 ( -7.446 1.023 1.085) 7.594 3.903 ( 2.731 -0.239 -1.775) 3.266 3.903 ( 2.731 -0.239 1.775) 3.266 4.297 ( 6.062 -0.488 -2.195) 6.466 4.297 ( 6.062 -0.488 2.195) 6.466 4.621 ( 0.040 0.180 -1.521) 1.532 4.621 ( 0.040 0.180 1.521) 1.532 4.708 ( -2.292 0.716 -1.899) 3.062 4.708 ( -2.292 0.716 1.899) 3.062 5.180 ( -1.126 -4.253 -5.653) 7.163 5.180 ( -1.126 -4.253 5.653) 7.163 5.406 ( 4.031 0.907 -8.645) 9.581 5.406 ( 4.031 0.907 8.645) 9.581 6.044 ( 2.387 -1.061 -0.588) 2.677 6.044 ( 2.387 -1.061 0.588) 2.677 ======================= Grid point 348 (103/129) ======================= q-point: (-0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -8.204 4.388 -5.312) 10.713 0.530 ( -8.204 4.388 5.312) 10.713 0.854 ( -1.872 3.333 -9.505) 10.245 0.854 ( -1.872 3.333 9.505) 10.245 1.170 ( -8.405 2.108 -3.709) 9.426 1.170 ( -8.405 2.108 3.709) 9.426 1.537 ( -1.972 -2.055 -2.250) 3.630 1.537 ( -1.972 -2.055 2.250) 3.630 1.656 ( -4.714 -1.514 -7.791) 9.231 1.656 ( -4.714 -1.514 7.791) 9.231 1.742 ( -1.775 -0.040 -13.416) 13.533 1.742 ( -1.775 -0.040 13.416) 13.533 1.957 ( 1.699 -1.766 -1.365) 2.805 1.957 ( 1.699 -1.766 1.365) 2.805 2.096 ( -6.295 -0.338 -2.726) 6.868 2.096 ( -6.295 -0.338 2.726) 6.868 2.808 ( 1.447 1.956 -8.552) 8.892 2.808 ( 1.447 1.956 8.552) 8.892 3.548 ( -6.152 0.468 -0.304) 6.177 3.548 ( -6.152 0.468 0.304) 6.177 3.569 ( -4.265 0.238 -0.443) 4.295 3.569 ( -4.265 0.238 0.443) 4.295 3.940 ( 0.965 -0.085 -3.080) 3.229 3.940 ( 0.965 -0.085 3.080) 3.229 4.427 ( 6.297 -0.742 -4.614) 7.842 4.427 ( 6.297 -0.742 4.614) 7.842 4.614 ( -1.069 -0.082 -1.457) 1.809 4.614 ( -1.069 -0.082 1.457) 1.809 4.672 ( -0.652 1.500 -1.222) 2.042 4.672 ( -0.652 1.500 1.222) 2.042 5.170 ( -2.114 -4.939 -5.344) 7.578 5.170 ( -2.114 -4.939 5.344) 7.578 5.464 ( 2.324 0.838 -7.940) 8.315 5.464 ( 2.324 0.838 7.940) 8.315 6.094 ( 2.121 -0.410 -1.675) 2.733 6.094 ( 2.121 -0.410 1.675) 2.733 ======================= Grid point 350 (104/129) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 6.669 -9.245) 11.400 0.405 ( 0.000 6.669 9.245) 11.400 0.826 ( 0.000 2.966 -15.388) 15.671 0.826 ( 0.000 2.966 15.388) 15.671 1.064 ( 0.000 0.633 -4.636) 4.679 1.064 ( 0.000 0.633 4.636) 4.679 1.523 ( -0.000 -1.560 -0.585) 1.666 1.523 ( -0.000 -1.560 0.585) 1.666 1.605 ( -0.000 -0.146 -15.038) 15.039 1.605 ( -0.000 -0.146 15.038) 15.039 1.742 ( -0.000 -0.383 -9.520) 9.528 1.742 ( -0.000 -0.383 9.520) 9.528 1.998 ( -0.000 -0.040 -3.392) 3.392 1.998 ( -0.000 -0.040 3.392) 3.392 2.029 ( -0.000 -2.370 -0.310) 2.390 2.029 ( -0.000 -2.370 0.310) 2.390 2.816 ( 0.000 1.630 -8.198) 8.359 2.816 ( 0.000 1.630 8.198) 8.359 3.458 ( 0.000 0.113 -0.089) 0.144 3.458 ( 0.000 0.113 0.089) 0.144 3.541 ( 0.000 0.055 -0.599) 0.602 3.541 ( 0.000 0.055 0.599) 0.602 3.947 ( 0.000 0.037 -3.330) 3.330 3.947 ( 0.000 0.037 3.330) 3.330 4.508 ( -0.000 -1.033 -6.355) 6.438 4.508 ( -0.000 -1.033 6.355) 6.438 4.592 ( 0.000 0.064 -0.348) 0.353 4.592 ( 0.000 0.064 0.348) 0.353 4.660 ( 0.000 1.474 -0.422) 1.533 4.660 ( 0.000 1.474 0.422) 1.533 5.170 ( -0.000 -4.189 -4.892) 6.441 5.170 ( -0.000 -4.189 4.892) 6.441 5.483 ( 0.000 0.627 -7.195) 7.222 5.483 ( 0.000 0.627 7.195) 7.222 6.118 ( -0.000 -0.190 -2.813) 2.820 6.118 ( -0.000 -0.190 2.813) 2.820 ======================= Grid point 356 (105/129) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.111 -0.000 -1.415) 1.419 0.881 ( -0.111 -0.000 1.415) 1.419 1.317 ( 9.215 0.000 -4.309) 10.172 1.317 ( 9.215 0.000 4.309) 10.172 1.527 ( 3.693 0.000 -0.190) 3.698 1.527 ( 3.693 0.000 0.190) 3.698 1.692 ( 0.596 0.000 -0.502) 0.779 1.692 ( 0.596 0.000 0.502) 0.779 1.730 ( -3.120 -0.000 -0.202) 3.127 1.730 ( -3.120 -0.000 0.202) 3.127 1.803 ( 2.071 0.000 -2.879) 3.546 1.803 ( 2.071 0.000 2.879) 3.546 2.220 ( 1.851 0.000 -0.841) 2.033 2.220 ( 1.851 0.000 0.841) 2.033 2.658 ( 7.450 0.000 -12.853) 14.856 2.658 ( 7.450 0.000 12.853) 14.856 2.887 ( 5.662 0.000 -3.309) 6.558 2.887 ( 5.662 0.000 3.309) 6.558 3.526 ( -5.596 -0.000 -5.126) 7.589 3.526 ( -5.596 -0.000 5.126) 7.589 3.816 ( -0.345 -0.000 -1.217) 1.265 3.816 ( -0.345 -0.000 1.217) 1.265 3.898 ( 4.351 0.000 -2.315) 4.929 3.898 ( 4.351 0.000 2.315) 4.929 4.238 ( 1.676 0.000 -3.594) 3.966 4.238 ( 1.676 0.000 3.594) 3.966 4.673 ( 3.247 0.000 -1.543) 3.595 4.673 ( 3.247 0.000 1.543) 3.595 4.770 ( 0.015 0.000 -2.248) 2.248 4.770 ( 0.015 0.000 2.248) 2.248 5.141 ( -4.716 -0.000 -0.004) 4.716 5.141 ( -4.716 -0.000 0.004) 4.716 5.233 ( -3.438 -0.000 -0.354) 3.456 5.233 ( -3.438 -0.000 0.354) 3.456 5.999 ( -1.189 -0.000 -3.400) 3.602 5.999 ( -1.189 -0.000 3.400) 3.602 ======================= Grid point 358 (106/129) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -0.494 -0.074 -0.832) 0.970 0.873 ( -0.494 -0.074 0.832) 0.970 1.397 ( -0.974 1.331 -4.606) 4.892 1.397 ( -0.974 1.331 4.606) 4.892 1.525 ( -2.819 2.283 -0.427) 3.652 1.525 ( -2.819 2.283 0.427) 3.652 1.681 ( 0.547 -2.478 -0.463) 2.580 1.681 ( 0.547 -2.478 0.463) 2.580 1.770 ( 4.629 -0.194 -0.220) 4.639 1.770 ( 4.629 -0.194 0.220) 4.639 1.849 ( 2.463 -0.081 -4.388) 5.033 1.849 ( 2.463 -0.081 4.388) 5.033 2.233 ( 0.031 -0.338 -2.969) 2.988 2.233 ( 0.031 -0.338 2.969) 2.988 2.740 ( 1.652 0.051 -13.783) 13.882 2.740 ( 1.652 0.051 13.783) 13.882 2.987 ( 3.936 -0.048 -2.773) 4.814 2.987 ( 3.936 -0.048 2.773) 4.814 3.431 ( -3.735 0.060 -4.159) 5.590 3.431 ( -3.735 0.060 4.159) 5.590 3.812 ( -0.237 0.059 -2.015) 2.030 3.812 ( -0.237 0.059 2.015) 2.030 3.996 ( 5.221 0.090 -3.244) 6.148 3.996 ( 5.221 0.090 3.244) 6.148 4.268 ( 1.117 -0.020 -5.151) 5.271 4.268 ( 1.117 -0.020 5.151) 5.271 4.730 ( 0.526 -0.013 -1.214) 1.324 4.730 ( 0.526 -0.013 1.214) 1.324 4.774 ( 2.582 0.033 -3.271) 4.167 4.774 ( 2.582 0.033 3.271) 4.167 5.039 ( -5.504 0.178 -5.474) 7.765 5.039 ( -5.504 0.178 5.474) 7.765 5.180 ( -2.070 -0.011 -3.970) 4.478 5.180 ( -2.070 -0.011 3.970) 4.478 5.977 ( -1.085 0.205 -4.204) 4.346 5.977 ( -1.085 0.205 4.204) 4.346 ======================= Grid point 360 (107/129) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.512 0.005 -0.270) 0.579 0.872 ( 0.512 0.005 0.270) 0.579 1.326 ( -3.799 1.450 -6.004) 7.252 1.326 ( -3.799 1.450 6.004) 7.252 1.450 ( -4.429 -1.282 -1.123) 4.745 1.450 ( -4.429 -1.282 1.123) 4.745 1.705 ( 0.607 -1.351 -0.594) 1.596 1.705 ( 0.607 -1.351 0.594) 1.596 1.848 ( 1.712 0.732 -4.337) 4.720 1.848 ( 1.712 0.732 4.337) 4.720 1.894 ( 2.878 0.700 -3.903) 4.899 1.894 ( 2.878 0.700 3.903) 4.899 2.242 ( 0.957 -0.144 -6.066) 6.143 2.242 ( 0.957 -0.144 6.066) 6.143 2.746 ( -0.470 -0.078 -12.558) 12.568 2.746 ( -0.470 -0.078 12.558) 12.568 3.028 ( 0.298 0.030 -3.042) 3.056 3.028 ( 0.298 0.030 3.042) 3.056 3.392 ( -0.303 -0.005 -3.801) 3.813 3.392 ( -0.303 -0.005 3.801) 3.813 3.807 ( -0.279 -0.009 -2.081) 2.099 3.807 ( -0.279 -0.009 2.081) 2.099 4.050 ( -0.514 0.009 -2.559) 2.610 4.050 ( -0.514 0.009 2.559) 2.610 4.281 ( 0.232 -0.005 -7.148) 7.152 4.281 ( 0.232 -0.005 7.148) 7.152 4.721 ( 0.057 0.011 -3.506) 3.506 4.721 ( 0.057 0.011 3.506) 3.506 4.830 ( 0.047 -0.017 -0.779) 0.780 4.830 ( 0.047 -0.017 0.779) 0.780 4.959 ( -0.769 0.001 -9.354) 9.386 4.959 ( -0.769 0.001 9.354) 9.386 5.158 ( -0.004 0.011 -4.400) 4.400 5.158 ( -0.004 0.011 4.400) 4.400 5.958 ( -0.729 0.002 -4.322) 4.383 5.958 ( -0.729 0.002 4.322) 4.383 ======================= Grid point 362 (108/129) ======================= q-point: (-0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.520 0.318 -1.169) 1.318 0.885 ( 0.520 0.318 1.169) 1.318 1.259 ( -3.942 -2.091 -6.422) 7.820 1.259 ( -3.942 -2.091 6.422) 7.820 1.383 ( -2.804 -2.513 -0.778) 3.845 1.383 ( -2.804 -2.513 0.778) 3.845 1.716 ( -0.176 -0.318 -1.189) 1.243 1.716 ( -0.176 -0.318 1.189) 1.243 1.830 ( -2.382 0.137 -4.420) 5.023 1.830 ( -2.382 0.137 4.420) 5.023 1.929 ( 1.041 2.716 -0.882) 3.040 1.929 ( 1.041 2.716 0.882) 3.040 2.269 ( 1.649 0.598 -3.222) 3.669 2.269 ( 1.649 0.598 3.222) 3.669 2.732 ( -1.393 -0.227 -12.726) 12.804 2.732 ( -1.393 -0.227 12.726) 12.804 2.994 ( -3.810 0.194 -2.633) 4.635 2.994 ( -3.810 0.194 2.633) 4.635 3.423 ( 3.606 -0.183 -4.278) 5.598 3.423 ( 3.606 -0.183 4.278) 5.598 3.804 ( -0.005 -0.187 -1.727) 1.737 3.804 ( -0.005 -0.187 1.727) 1.737 3.985 ( -5.269 -0.238 -3.296) 6.220 3.985 ( -5.269 -0.238 3.296) 6.220 4.271 ( -1.322 0.069 -5.127) 5.295 4.271 ( -1.322 0.069 5.127) 5.295 4.732 ( -0.710 0.046 -1.120) 1.327 4.732 ( -0.710 0.046 1.120) 1.327 4.769 ( -2.682 -0.091 -3.021) 4.041 4.769 ( -2.682 -0.091 3.021) 4.041 5.015 ( 4.232 -0.516 -4.989) 6.563 5.015 ( 4.232 -0.516 4.989) 6.563 5.181 ( 2.346 0.036 -2.051) 3.117 5.181 ( 2.346 0.036 2.051) 3.117 5.950 ( -0.209 -0.544 -3.869) 3.913 5.950 ( -0.209 -0.544 3.869) 3.913 ======================= Grid point 364 (109/129) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -1.194 -0.175 -1.649) 2.043 0.879 ( -1.194 -0.175 1.649) 2.043 1.167 ( -7.016 -3.274 -5.795) 9.670 1.167 ( -7.016 -3.274 5.795) 9.670 1.386 ( 0.733 -4.110 -1.122) 4.323 1.386 ( 0.733 -4.110 1.122) 4.323 1.689 ( -2.731 0.974 -0.523) 2.946 1.689 ( -2.731 0.974 0.523) 2.946 1.778 ( -2.593 -0.291 -1.981) 3.276 1.778 ( -2.593 -0.291 1.981) 3.276 1.904 ( -1.957 2.862 -1.891) 3.949 1.904 ( -1.957 2.862 1.891) 3.949 2.283 ( -0.174 1.421 -0.809) 1.644 2.283 ( -0.174 1.421 0.809) 1.644 2.664 ( -6.723 0.303 -11.734) 13.527 2.664 ( -6.723 0.303 11.734) 13.527 2.892 ( -5.614 0.155 -3.269) 6.498 2.892 ( -5.614 0.155 3.269) 6.498 3.525 ( 6.347 -0.044 -5.174) 8.189 3.525 ( 6.347 -0.044 5.174) 8.189 3.810 ( 0.618 -0.198 -0.928) 1.132 3.810 ( 0.618 -0.198 0.928) 1.132 3.894 ( -3.634 -0.118 -2.309) 4.307 3.894 ( -3.634 -0.118 2.309) 4.307 4.235 ( -2.043 -0.074 -3.404) 3.971 4.235 ( -2.043 -0.074 3.404) 3.971 4.668 ( -3.308 -0.146 -1.558) 3.659 4.668 ( -3.308 -0.146 1.558) 3.659 4.772 ( 0.230 0.068 -1.951) 1.966 4.772 ( 0.230 0.068 1.951) 1.966 5.089 ( 2.664 -1.460 -1.379) 3.336 5.089 ( 2.664 -1.460 1.379) 3.336 5.245 ( 4.202 0.248 -4.129) 5.896 5.245 ( 4.202 0.248 4.129) 5.896 5.957 ( 0.445 -1.182 -2.932) 3.192 5.957 ( 0.445 -1.182 2.932) 3.192 ======================= Grid point 366 (110/129) ======================= q-point: (-0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -4.504 -1.279 -1.186) 4.830 0.832 ( -4.504 -1.279 1.186) 4.830 1.045 ( -6.085 -0.369 -5.918) 8.496 1.045 ( -6.085 -0.369 5.918) 8.496 1.422 ( -0.402 -5.033 -2.706) 5.728 1.422 ( -0.402 -5.033 2.706) 5.728 1.607 ( -4.394 1.995 -0.509) 4.853 1.607 ( -4.394 1.995 0.509) 4.853 1.743 ( -1.424 -0.774 -5.717) 5.943 1.743 ( -1.424 -0.774 5.717) 5.943 1.830 ( -4.337 1.001 -1.447) 4.680 1.830 ( -4.337 1.001 1.447) 4.680 2.219 ( -6.266 2.340 -0.946) 6.756 2.219 ( -6.266 2.340 0.946) 6.756 2.465 ( -12.348 0.146 -2.924) 12.691 2.465 ( -12.348 0.146 2.924) 12.691 2.819 ( -1.659 0.683 -8.096) 8.292 2.819 ( -1.659 0.683 8.096) 8.292 3.620 ( 2.454 0.417 -4.651) 5.275 3.620 ( 2.454 0.417 4.651) 5.275 3.834 ( -1.027 0.431 -2.507) 2.743 3.834 ( -1.027 0.431 2.507) 2.743 3.846 ( 0.806 0.107 -1.895) 2.062 3.846 ( 0.806 0.107 1.895) 2.062 4.217 ( 0.915 -0.417 -1.891) 2.142 4.217 ( 0.915 -0.417 1.891) 2.142 4.628 ( -0.920 0.019 -1.473) 1.737 4.628 ( -0.920 0.019 1.473) 1.737 4.756 ( -1.664 0.271 -1.726) 2.413 4.756 ( -1.664 0.270 1.726) 2.413 5.129 ( 0.245 -2.987 -3.325) 4.476 5.129 ( 0.245 -2.987 3.325) 4.476 5.332 ( 4.854 0.590 -8.005) 9.380 5.332 ( 4.854 0.590 8.005) 9.380 5.983 ( 1.599 -1.445 -1.707) 2.750 5.983 ( 1.599 -1.445 1.707) 2.750 ======================= Grid point 368 (111/129) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -7.170 0.238 -1.400) 7.309 0.718 ( -7.170 0.238 1.400) 7.309 0.953 ( -3.008 2.536 -3.915) 5.551 0.953 ( -3.008 2.536 3.915) 5.551 1.378 ( -6.145 1.567 -5.498) 8.393 1.378 ( -6.145 1.567 5.498) 8.393 1.533 ( -2.650 -2.210 -0.769) 3.535 1.533 ( -2.650 -2.210 0.769) 3.535 1.700 ( -4.043 -1.439 -2.338) 4.887 1.700 ( -4.043 -1.439 2.338) 4.887 1.774 ( -1.284 -1.825 -7.910) 8.218 1.774 ( -1.284 -1.825 7.910) 8.218 2.028 ( -10.055 1.701 -4.036) 10.968 2.028 ( -10.055 1.701 4.036) 10.968 2.251 ( -9.606 0.031 -3.702) 10.294 2.251 ( -9.606 0.031 3.702) 10.294 2.812 ( 1.191 1.664 -9.321) 9.543 2.812 ( 1.191 1.664 9.321) 9.543 3.614 ( -2.094 0.580 -2.700) 3.466 3.614 ( -2.094 0.580 2.700) 3.466 3.734 ( -7.560 1.096 -1.179) 7.730 3.734 ( -7.560 1.096 1.179) 7.730 3.901 ( 2.736 -0.210 -1.863) 3.316 3.901 ( 2.736 -0.210 1.863) 3.316 4.291 ( 5.988 -0.566 -2.844) 6.654 4.291 ( 5.988 -0.566 2.844) 6.654 4.624 ( 0.159 0.367 -1.499) 1.551 4.624 ( 0.159 0.367 1.499) 1.551 4.715 ( -1.937 0.698 -2.004) 2.873 4.715 ( -1.937 0.698 2.004) 2.873 5.131 ( -2.038 -4.733 -3.878) 6.449 5.131 ( -2.038 -4.733 3.878) 6.449 5.415 ( 4.070 0.829 -8.994) 9.907 5.415 ( 4.070 0.829 8.994) 9.907 6.033 ( 2.822 -0.970 -0.634) 3.051 6.033 ( 2.822 -0.970 0.634) 3.051 ======================= Grid point 370 (112/129) ======================= q-point: (-0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -4.899 5.149 -2.556) 7.553 0.582 ( -4.899 5.149 2.556) 7.553 0.897 ( -0.738 4.709 -7.474) 8.865 0.897 ( -0.738 4.709 7.474) 8.865 1.200 ( -9.185 3.508 -3.782) 10.535 1.200 ( -9.185 3.508 3.782) 10.535 1.508 ( -2.114 -3.493 -1.037) 4.213 1.508 ( -2.114 -3.493 1.037) 4.213 1.637 ( -3.613 -1.954 -7.440) 8.499 1.637 ( -3.613 -1.954 7.440) 8.499 1.742 ( -1.702 0.056 -12.926) 13.038 1.742 ( -1.702 0.056 12.926) 13.038 1.934 ( 0.329 -2.465 -1.709) 3.017 1.934 ( 0.329 -2.465 1.709) 3.017 2.092 ( -6.911 -0.397 -2.918) 7.512 2.092 ( -6.911 -0.397 2.918) 7.512 2.832 ( 1.763 2.464 -8.985) 9.482 2.832 ( 1.763 2.464 8.985) 9.482 3.553 ( -6.123 0.548 -0.356) 6.158 3.553 ( -6.123 0.548 0.356) 6.158 3.572 ( -4.797 0.301 -0.724) 4.860 3.572 ( -4.797 0.301 0.724) 4.860 3.939 ( 1.176 0.064 -2.949) 3.176 3.939 ( 1.176 0.064 2.949) 3.176 4.418 ( 5.980 -0.918 -5.006) 7.853 4.418 ( 5.980 -0.918 5.006) 7.853 4.614 ( -1.165 0.210 -1.248) 1.720 4.614 ( -1.165 0.210 1.248) 1.720 4.688 ( -0.217 1.539 -1.473) 2.141 4.688 ( -0.217 1.539 1.473) 2.141 5.110 ( -2.774 -6.092 -5.291) 8.533 5.110 ( -2.774 -6.092 5.291) 8.533 5.473 ( 2.302 0.905 -8.417) 8.773 5.473 ( 2.302 0.905 8.417) 8.773 6.090 ( 2.465 -0.213 -1.346) 2.817 6.090 ( 2.465 -0.213 1.346) 2.817 ======================= Grid point 372 (113/129) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 8.959 -4.782) 10.155 0.491 ( 0.000 8.959 4.782) 10.155 0.870 ( 0.000 5.344 -14.338) 15.302 0.870 ( 0.000 5.344 14.338) 15.302 1.076 ( 0.000 1.785 -2.850) 3.363 1.076 ( 0.000 1.785 2.850) 3.363 1.498 ( -0.000 -3.018 -0.360) 3.039 1.498 ( -0.000 -3.018 0.360) 3.039 1.602 ( -0.000 -0.403 -13.507) 13.513 1.602 ( -0.000 -0.403 13.507) 13.513 1.737 ( -0.000 -0.632 -10.419) 10.438 1.737 ( -0.000 -0.632 10.419) 10.438 1.994 ( -0.000 -4.055 -0.534) 4.090 1.994 ( -0.000 -4.055 0.534) 4.090 1.997 ( -0.000 -0.070 -3.636) 3.636 1.997 ( -0.000 -0.070 3.636) 3.636 2.839 ( 0.000 2.599 -8.651) 9.033 2.839 ( 0.000 2.599 8.651) 9.033 3.460 ( 0.000 0.198 -0.095) 0.219 3.460 ( 0.000 0.198 0.095) 0.219 3.541 ( 0.000 0.093 -0.602) 0.609 3.541 ( 0.000 0.093 0.602) 0.609 3.948 ( 0.000 0.222 -3.190) 3.198 3.948 ( 0.000 0.222 3.190) 3.198 4.495 ( -0.000 -1.370 -6.100) 6.252 4.495 ( -0.000 -1.370 6.100) 6.252 4.593 ( 0.000 0.111 -0.348) 0.366 4.593 ( 0.000 0.111 0.348) 0.366 4.679 ( 0.000 1.996 -0.760) 2.136 4.679 ( 0.000 1.996 0.760) 2.136 5.112 ( -0.000 -6.414 -6.105) 8.855 5.112 ( -0.000 -6.414 6.105) 8.855 5.491 ( 0.000 0.880 -7.817) 7.867 5.491 ( 0.000 0.880 7.817) 7.867 6.116 ( -0.000 -0.010 -2.357) 2.357 6.116 ( -0.000 -0.010 2.357) 2.357 ======================= Grid point 382 (114/129) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.590 0.000 -0.077) 0.595 0.872 ( 0.590 0.000 0.077) 0.595 1.335 ( -4.425 -0.000 -6.203) 7.620 1.335 ( -4.425 -0.000 6.203) 7.620 1.442 ( -5.145 -0.000 -0.947) 5.232 1.442 ( -5.145 -0.000 0.947) 5.232 1.698 ( 1.132 0.000 -0.754) 1.360 1.698 ( 1.132 0.000 0.754) 1.360 1.851 ( 1.377 0.000 -5.086) 5.269 1.851 ( 1.377 0.000 5.086) 5.269 1.898 ( 3.559 0.000 -3.089) 4.713 1.898 ( 3.559 0.000 3.089) 4.713 2.241 ( 1.113 0.000 -6.070) 6.171 2.241 ( 1.113 0.000 6.070) 6.171 2.746 ( -0.545 -0.000 -12.616) 12.628 2.746 ( -0.545 -0.000 12.616) 12.628 3.028 ( 0.344 0.000 -3.055) 3.074 3.028 ( 0.344 0.000 3.055) 3.074 3.392 ( -0.350 -0.000 -3.797) 3.813 3.392 ( -0.350 -0.000 3.797) 3.813 3.807 ( -0.322 -0.000 -2.084) 2.109 3.807 ( -0.322 -0.000 2.084) 2.109 4.050 ( -0.594 -0.000 -2.559) 2.627 4.050 ( -0.594 -0.000 2.559) 2.627 4.281 ( 0.268 0.000 -7.147) 7.152 4.281 ( 0.268 0.000 7.147) 7.152 4.721 ( 0.065 0.000 -3.506) 3.507 4.721 ( 0.065 0.000 3.506) 3.507 4.830 ( 0.054 0.000 -0.772) 0.774 4.830 ( 0.054 0.000 0.772) 0.774 4.959 ( -0.887 -0.000 -9.352) 9.394 4.959 ( -0.887 -0.000 9.352) 9.394 5.158 ( -0.005 -0.000 -4.399) 4.399 5.158 ( -0.005 -0.000 4.399) 4.399 5.958 ( -0.842 -0.000 -4.321) 4.403 5.958 ( -0.842 -0.000 4.321) 4.403 ======================= Grid point 384 (115/129) ======================= q-point: (-0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.539 0.126 -1.212) 1.333 0.887 ( 0.539 0.126 1.212) 1.333 1.244 ( -5.292 -0.682 -6.799) 8.642 1.244 ( -5.292 -0.682 6.799) 8.642 1.365 ( -2.596 -0.951 -0.542) 2.817 1.365 ( -2.596 -0.951 0.542) 2.817 1.713 ( 0.258 -0.108 -1.328) 1.358 1.713 ( 0.258 -0.108 1.328) 1.358 1.831 ( -2.557 0.019 -4.513) 5.187 1.831 ( -2.557 0.019 4.513) 5.187 1.949 ( 1.131 0.974 -0.773) 1.681 1.949 ( 1.131 0.974 0.773) 1.681 2.273 ( 1.905 0.207 -3.276) 3.795 2.273 ( 1.905 0.207 3.276) 3.795 2.730 ( -1.294 -0.089 -12.607) 12.674 2.730 ( -1.294 -0.089 12.607) 12.674 2.996 ( -3.798 0.074 -2.604) 4.605 2.996 ( -3.798 0.074 2.604) 4.605 3.422 ( 3.583 -0.068 -4.287) 5.588 3.422 ( 3.583 -0.068 4.287) 5.588 3.803 ( -0.043 -0.070 -1.686) 1.688 3.803 ( -0.043 -0.070 1.686) 1.688 3.983 ( -5.285 -0.086 -3.308) 6.235 3.983 ( -5.285 -0.086 3.308) 6.235 4.271 ( -1.344 0.026 -5.117) 5.290 4.271 ( -1.344 0.026 5.117) 5.290 4.732 ( -0.770 0.017 -1.115) 1.355 4.732 ( -0.770 0.017 1.115) 1.355 4.769 ( -2.660 -0.033 -2.995) 4.006 4.769 ( -2.660 -0.033 2.995) 4.006 5.011 ( 4.031 -0.191 -4.929) 6.370 5.011 ( 4.031 -0.191 4.929) 6.370 5.181 ( 2.376 0.014 -1.565) 2.845 5.181 ( 2.376 0.014 1.565) 2.845 5.946 ( -0.403 -0.198 -3.796) 3.823 5.946 ( -0.403 -0.198 3.796) 3.823 ======================= Grid point 386 (116/129) ======================= q-point: (-0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -1.739 -0.152 -1.770) 2.486 0.877 ( -1.739 -0.152 1.770) 2.486 1.141 ( -5.914 -1.713 -5.875) 8.510 1.141 ( -5.914 -1.713 5.875) 8.510 1.352 ( -0.061 -2.276 -0.680) 2.376 1.352 ( -0.061 -2.276 0.680) 2.376 1.696 ( -2.198 0.488 -0.540) 2.315 1.696 ( -2.198 0.488 0.540) 2.315 1.775 ( -2.756 -0.181 -2.148) 3.499 1.775 ( -2.756 -0.181 2.148) 3.499 1.928 ( -2.531 1.555 -1.429) 3.297 1.928 ( -2.531 1.555 1.429) 3.297 2.294 ( 0.029 0.725 -0.698) 1.007 2.294 ( 0.029 0.725 0.698) 1.007 2.667 ( -6.484 0.213 -11.362) 13.084 2.667 ( -6.484 0.213 11.362) 13.084 2.894 ( -5.607 0.092 -3.263) 6.488 2.894 ( -5.607 0.092 3.263) 6.488 3.525 ( 6.525 -0.031 -5.181) 8.332 3.525 ( 6.525 -0.031 5.181) 8.332 3.808 ( 0.689 -0.118 -0.846) 1.098 3.808 ( 0.689 -0.118 0.846) 1.098 3.893 ( -3.459 -0.071 -2.315) 4.163 3.893 ( -3.459 -0.071 2.315) 4.163 4.235 ( -2.145 -0.039 -3.335) 3.965 4.235 ( -2.145 -0.039 3.335) 3.965 4.667 ( -3.300 -0.084 -1.561) 3.652 4.667 ( -3.300 -0.084 1.561) 3.652 4.772 ( 0.291 0.050 -1.838) 1.862 4.772 ( 0.291 0.050 1.838) 1.862 5.077 ( 2.194 -0.852 -0.794) 2.484 5.077 ( 2.194 -0.852 0.794) 2.484 5.247 ( 4.315 0.130 -4.193) 6.018 5.247 ( 4.315 0.130 4.193) 6.018 5.947 ( 0.294 -0.671 -2.701) 2.799 5.947 ( 0.294 -0.671 2.701) 2.799 ======================= Grid point 388 (117/129) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -4.601 -0.989 -1.391) 4.907 0.819 ( -4.601 -0.989 1.391) 4.907 1.047 ( -3.951 0.566 -5.356) 6.679 1.047 ( -3.951 0.566 5.356) 6.679 1.368 ( -0.517 -4.650 -2.480) 5.295 1.368 ( -0.517 -4.650 2.480) 5.295 1.628 ( -4.002 1.671 -0.945) 4.438 1.628 ( -4.002 1.671 0.945) 4.438 1.736 ( -1.636 -0.523 -5.641) 5.897 1.736 ( -1.636 -0.523 5.641) 5.897 1.841 ( -5.483 0.982 -0.998) 5.659 1.841 ( -5.483 0.982 0.998) 5.659 2.239 ( -6.170 1.405 -0.433) 6.342 2.239 ( -6.170 1.405 0.433) 6.342 2.466 ( -12.651 0.130 -2.709) 12.938 2.466 ( -12.651 0.130 2.709) 12.938 2.825 ( -1.253 0.508 -8.361) 8.470 2.825 ( -1.253 0.508 8.361) 8.470 3.624 ( 2.608 0.283 -4.643) 5.333 3.624 ( 2.608 0.283 4.643) 5.333 3.838 ( 1.119 0.197 -2.215) 2.490 3.838 ( 1.119 0.197 2.215) 2.490 3.847 ( -0.893 0.205 -1.587) 1.833 3.847 ( -0.893 0.205 1.587) 1.833 4.213 ( 0.747 -0.322 -1.542) 1.743 4.213 ( 0.747 -0.322 1.542) 1.743 4.629 ( -0.731 0.048 -1.416) 1.595 4.629 ( -0.731 0.048 1.416) 1.595 4.759 ( -1.534 0.212 -1.548) 2.190 4.759 ( -1.534 0.212 1.548) 2.190 5.101 ( -0.505 -2.217 -1.941) 2.990 5.101 ( -0.505 -2.217 1.941) 2.990 5.337 ( 4.959 0.380 -8.200) 9.591 5.337 ( 4.959 0.380 8.200) 9.591 5.969 ( 1.743 -0.993 -1.365) 2.426 5.969 ( 1.743 -0.993 1.365) 2.426 ======================= Grid point 390 (118/129) ======================= q-point: (-0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -5.336 0.344 -0.646) 5.386 0.721 ( -5.336 0.344 0.647) 5.386 0.986 ( -1.331 3.645 -4.382) 5.853 0.986 ( -1.331 3.645 4.382) 5.853 1.364 ( -3.335 -4.029 -5.623) 7.680 1.364 ( -3.335 -4.029 5.623) 7.680 1.534 ( -4.471 2.110 -1.309) 5.114 1.534 ( -4.471 2.110 1.309) 5.114 1.683 ( -5.194 -1.681 -1.129) 5.574 1.683 ( -5.194 -1.681 1.129) 5.574 1.763 ( -1.080 -0.447 -5.774) 5.891 1.763 ( -1.080 -0.447 5.774) 5.891 2.041 ( -11.572 0.781 -3.870) 12.227 2.041 ( -11.572 0.781 3.870) 12.227 2.251 ( -9.584 -0.005 -3.788) 10.305 2.251 ( -9.584 -0.005 3.788) 10.305 2.828 ( 1.661 1.379 -9.707) 9.945 2.828 ( 1.661 1.379 9.707) 9.945 3.619 ( -2.119 0.483 -2.760) 3.513 3.619 ( -2.119 0.483 2.760) 3.513 3.745 ( -7.787 0.853 -1.237) 7.931 3.745 ( -7.787 0.853 1.237) 7.931 3.899 ( 2.831 -0.112 -1.937) 3.432 3.899 ( 2.831 -0.112 1.937) 3.432 4.286 ( 5.937 -0.500 -3.455) 6.887 4.286 ( 5.937 -0.500 3.455) 6.887 4.628 ( 0.351 0.458 -1.466) 1.575 4.628 ( 0.351 0.458 1.466) 1.575 4.722 ( -1.705 0.514 -1.766) 2.508 4.722 ( -1.705 0.514 1.766) 2.508 5.084 ( -2.799 -4.023 -2.874) 5.681 5.084 ( -2.799 -4.023 2.874) 5.681 5.423 ( 4.102 0.607 -9.249) 10.136 5.423 ( 4.102 0.607 9.249) 10.136 6.024 ( 3.319 -0.650 -0.502) 3.419 6.024 ( 3.319 -0.650 0.502) 3.419 ======================= Grid point 392 (119/129) ======================= q-point: (-0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -2.417 4.022 -0.689) 4.743 0.632 ( -2.417 4.022 0.689) 4.743 0.954 ( 0.608 6.023 -6.328) 8.758 0.954 ( 0.608 6.023 6.328) 8.758 1.239 ( -8.852 3.223 -4.584) 10.477 1.239 ( -8.852 3.223 4.584) 10.477 1.468 ( -2.660 -3.521 -0.486) 4.440 1.468 ( -2.660 -3.521 0.486) 4.440 1.614 ( -2.855 -2.413 -5.903) 6.987 1.614 ( -2.855 -2.413 5.903) 6.987 1.744 ( -1.624 0.323 -12.010) 12.124 1.744 ( -1.624 0.323 12.010) 12.124 1.906 ( -1.415 -2.634 -1.718) 3.449 1.906 ( -1.415 -2.634 1.718) 3.449 2.088 ( -7.335 -0.351 -3.260) 8.034 2.088 ( -7.335 -0.351 3.260) 8.034 2.858 ( 2.049 2.258 -9.400) 9.882 2.858 ( 2.049 2.258 9.400) 9.882 3.559 ( -6.185 0.492 -0.474) 6.223 3.559 ( -6.185 0.492 0.474) 6.223 3.575 ( -5.240 0.213 -0.945) 5.328 3.575 ( -5.240 0.213 0.945) 5.328 3.941 ( 1.463 0.272 -2.836) 3.202 3.941 ( 1.463 0.272 2.836) 3.202 4.408 ( 5.697 -0.861 -5.597) 8.033 4.408 ( 5.697 -0.861 5.597) 8.033 4.618 ( -1.336 0.410 -1.181) 1.830 4.618 ( -1.336 0.410 1.181) 1.830 4.703 ( 0.155 1.164 -1.392) 1.821 4.703 ( 0.155 1.164 1.392) 1.821 5.047 ( -3.180 -5.452 -6.622) 9.148 5.047 ( -3.180 -5.452 6.622) 9.148 5.482 ( 2.291 0.742 -8.714) 9.041 5.482 ( 2.291 0.742 8.714) 9.041 6.090 ( 2.885 0.090 -1.003) 3.056 6.090 ( 2.885 0.090 1.003) 3.056 ======================= Grid point 394 (120/129) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 7.456 -1.322) 7.572 0.580 ( 0.000 7.456 1.322) 7.572 0.935 ( 0.000 6.767 -13.049) 14.699 0.935 ( 0.000 6.767 13.049) 14.699 1.104 ( 0.000 3.727 -0.654) 3.783 1.104 ( 0.000 3.727 0.654) 3.783 1.460 ( -0.000 -4.232 -0.318) 4.244 1.460 ( -0.000 -4.232 0.318) 4.244 1.594 ( -0.000 -1.121 -10.755) 10.813 1.594 ( -0.000 -1.121 10.755) 10.813 1.730 ( -0.000 -0.494 -10.911) 10.922 1.730 ( -0.000 -0.494 10.911) 10.922 1.947 ( -0.000 -4.678 -0.646) 4.722 1.947 ( -0.000 -4.678 0.646) 4.722 1.996 ( -0.000 -0.082 -3.944) 3.945 1.996 ( -0.000 -0.082 3.944) 3.945 2.868 ( 0.000 2.679 -9.128) 9.513 2.868 ( 0.000 2.679 9.128) 9.513 3.462 ( 0.000 0.230 -0.103) 0.252 3.462 ( 0.000 0.230 0.103) 0.252 3.542 ( 0.000 0.105 -0.606) 0.615 3.542 ( 0.000 0.105 0.606) 0.615 3.952 ( 0.000 0.499 -3.058) 3.098 3.952 ( 0.000 0.499 3.058) 3.098 4.481 ( -0.000 -1.285 -6.232) 6.363 4.481 ( -0.000 -1.285 6.232) 6.363 4.594 ( 0.000 0.128 -0.349) 0.372 4.594 ( 0.000 0.128 0.349) 0.372 4.699 ( 0.000 1.756 -0.883) 1.966 4.699 ( 0.000 1.756 0.883) 1.966 5.043 ( -0.000 -6.272 -8.508) 10.570 5.043 ( -0.000 -6.272 8.508) 10.570 5.500 ( 0.000 0.828 -8.220) 8.262 5.500 ( 0.000 0.828 8.220) 8.262 6.118 ( 0.000 0.353 -1.856) 1.889 6.118 ( 0.000 0.353 1.856) 1.889 ======================= Grid point 408 (121/129) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -1.969 -0.000 -1.828) 2.686 0.877 ( -1.969 -0.000 1.828) 2.686 1.132 ( -5.457 -0.000 -5.866) 8.012 1.132 ( -5.457 -0.000 5.866) 8.012 1.340 ( -0.385 -0.000 -0.105) 0.399 1.340 ( -0.385 -0.000 0.105) 0.399 1.699 ( -2.022 -0.000 -0.541) 2.093 1.699 ( -2.022 -0.000 0.541) 2.093 1.774 ( -2.806 -0.000 -2.206) 3.569 1.774 ( -2.806 -0.000 2.206) 3.569 1.936 ( -2.712 -0.000 -1.194) 2.963 1.936 ( -2.712 -0.000 1.194) 2.963 2.298 ( 0.088 0.000 -0.648) 0.654 2.298 ( 0.088 0.000 0.648) 0.654 2.668 ( -6.390 -0.000 -11.215) 12.908 2.668 ( -6.390 -0.000 11.215) 12.908 2.894 ( -5.605 -0.000 -3.262) 6.485 2.894 ( -5.605 -0.000 3.262) 6.485 3.525 ( 6.589 0.000 -5.183) 8.384 3.525 ( 6.589 0.000 5.183) 8.384 3.807 ( 0.716 0.000 -0.815) 1.085 3.807 ( 0.716 0.000 0.815) 1.085 3.892 ( -3.395 -0.000 -2.318) 4.111 3.892 ( -3.395 -0.000 2.318) 4.111 4.235 ( -2.184 -0.000 -3.307) 3.963 4.235 ( -2.184 -0.000 3.307) 3.963 4.667 ( -3.295 -0.000 -1.562) 3.646 4.667 ( -3.295 -0.000 1.562) 3.646 4.772 ( 0.315 0.000 -1.789) 1.817 4.772 ( 0.315 0.000 1.789) 1.817 5.072 ( 2.020 0.000 -0.396) 2.059 5.072 ( 2.020 0.000 0.396) 2.059 5.247 ( 4.353 0.000 -4.201) 6.050 5.247 ( 4.353 0.000 4.201) 6.050 5.943 ( 0.241 0.000 -2.600) 2.611 5.943 ( 0.241 0.000 2.600) 2.611 ======================= Grid point 412 (122/129) ======================= q-point: (-0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -4.532 -0.362 -1.484) 4.783 0.812 ( -4.532 -0.362 1.484) 4.783 1.053 ( -2.521 0.426 -4.495) 5.171 1.053 ( -2.521 0.426 4.495) 5.171 1.332 ( -1.154 -1.891 -2.190) 3.115 1.332 ( -1.154 -1.891 2.190) 3.115 1.640 ( -3.575 0.575 -1.406) 3.884 1.640 ( -3.575 0.575 1.406) 3.884 1.733 ( -1.773 -0.178 -5.588) 5.865 1.733 ( -1.773 -0.178 5.588) 5.865 1.849 ( -5.979 0.412 -0.454) 6.010 1.849 ( -5.979 0.412 0.454) 6.010 2.248 ( -6.139 0.459 -0.144) 6.158 2.248 ( -6.139 0.459 0.144) 6.158 2.467 ( -12.856 0.053 -2.577) 13.112 2.467 ( -12.856 0.053 2.577) 13.112 2.829 ( -1.027 0.187 -8.504) 8.568 2.829 ( -1.027 0.187 8.504) 8.568 3.626 ( 2.693 0.099 -4.641) 5.367 3.626 ( 2.693 0.099 4.641) 5.367 3.839 ( 2.211 0.046 -1.595) 2.726 3.839 ( 2.211 0.046 1.594) 2.726 3.849 ( -1.722 0.103 -0.957) 1.973 3.849 ( -1.722 0.103 0.957) 1.973 4.211 ( 0.643 -0.122 -1.256) 1.416 4.211 ( 0.643 -0.122 1.256) 1.416 4.629 ( -0.606 0.026 -1.382) 1.510 4.629 ( -0.606 0.026 1.382) 1.510 4.760 ( -1.464 0.083 -1.329) 1.980 4.760 ( -1.464 0.083 1.329) 1.980 5.084 ( -0.944 -0.823 -0.776) 1.473 5.084 ( -0.944 -0.823 0.776) 1.473 5.340 ( 5.015 0.131 -8.298) 9.696 5.340 ( 5.015 0.131 8.298) 9.696 5.962 ( 1.844 -0.350 -1.049) 2.150 5.962 ( 1.844 -0.350 1.049) 2.150 ======================= Grid point 414 (123/129) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -4.214 0.200 -0.421) 4.240 0.724 ( -4.214 0.200 0.421) 4.240 1.026 ( 0.505 3.490 -3.455) 4.936 1.026 ( 0.505 3.490 3.455) 4.936 1.313 ( -2.777 -4.608 -5.198) 7.481 1.313 ( -2.777 -4.608 5.198) 7.481 1.562 ( -4.048 2.567 -1.998) 5.193 1.562 ( -4.048 2.567 1.998) 5.193 1.666 ( -6.535 -1.413 -1.957) 6.967 1.666 ( -6.535 -1.413 1.957) 6.967 1.761 ( -1.141 0.037 -4.009) 4.168 1.761 ( -1.141 0.037 4.009) 4.168 2.046 ( -12.644 0.233 -3.891) 13.231 2.046 ( -12.644 0.233 3.891) 13.231 2.251 ( -9.580 -0.014 -3.861) 10.329 2.251 ( -9.580 -0.014 3.861) 10.329 2.840 ( 1.973 0.772 -9.962) 10.184 2.840 ( 1.973 0.772 9.962) 10.184 3.623 ( -2.120 0.273 -2.828) 3.545 3.623 ( -2.120 0.273 2.828) 3.545 3.752 ( -8.034 0.444 -1.256) 8.144 3.752 ( -8.034 0.444 1.256) 8.144 3.898 ( 2.961 -0.032 -1.991) 3.568 3.898 ( 2.961 -0.032 1.991) 3.568 4.281 ( 5.911 -0.296 -3.894) 7.085 4.281 ( 5.911 -0.296 3.894) 7.085 4.633 ( 0.539 0.329 -1.432) 1.565 4.633 ( 0.539 0.329 1.432) 1.565 4.726 ( -1.613 0.265 -1.164) 2.007 4.726 ( -1.613 0.265 1.164) 2.007 5.050 ( -3.253 -2.308 -2.959) 4.966 5.050 ( -3.253 -2.308 2.959) 4.966 5.428 ( 4.119 0.318 -9.408) 10.275 5.428 ( 4.119 0.318 9.408) 10.275 6.019 ( 3.710 -0.305 -0.273) 3.732 6.019 ( 3.710 -0.305 0.273) 3.732 ======================= Grid point 416 (124/129) ======================= q-point: (-0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -1.151 2.143 -3.021) 3.878 0.664 ( -1.151 2.143 3.021) 3.878 1.024 ( 1.818 7.053 -5.919) 9.385 1.024 ( 1.818 7.053 5.919) 9.385 1.253 ( -5.799 -1.226 -5.448) 8.050 1.253 ( -5.799 -1.226 5.448) 8.050 1.447 ( -5.311 0.164 -1.213) 5.450 1.447 ( -5.311 0.164 1.213) 5.450 1.585 ( -2.655 -3.083 -4.024) 5.722 1.585 ( -2.655 -3.083 4.024) 5.722 1.749 ( -1.413 0.555 -10.952) 11.057 1.749 ( -1.413 0.555 10.952) 11.057 1.880 ( -2.998 -2.168 -1.375) 3.947 1.880 ( -2.998 -2.168 1.375) 3.947 2.085 ( -7.550 -0.237 -3.587) 8.362 2.085 ( -7.550 -0.237 3.587) 8.362 2.878 ( 2.235 1.540 -9.706) 10.079 2.878 ( 2.235 1.540 9.706) 10.079 3.564 ( -6.515 0.381 -0.529) 6.547 3.564 ( -6.515 0.381 0.529) 6.547 3.576 ( -5.275 0.041 -0.919) 5.354 3.576 ( -5.275 0.041 0.919) 5.354 3.944 ( 1.739 0.326 -2.785) 3.299 3.944 ( 1.739 0.326 2.785) 3.299 4.400 ( 5.483 -0.620 -6.219) 8.314 4.400 ( 5.483 -0.620 6.219) 8.314 4.622 ( -1.566 0.399 -1.211) 2.019 4.622 ( -1.566 0.399 1.211) 2.019 4.713 ( 0.409 0.657 -1.078) 1.327 4.713 ( 0.409 0.657 1.078) 1.327 4.999 ( -3.236 -3.619 -8.077) 9.424 4.999 ( -3.236 -3.619 8.077) 9.424 5.488 ( 2.285 0.471 -8.886) 9.187 5.488 ( 2.285 0.471 8.886) 9.187 6.092 ( 3.251 0.216 -0.719) 3.336 6.092 ( 3.251 0.216 0.719) 3.336 ======================= Grid point 418 (125/129) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 4.307 -3.660) 5.652 0.643 ( 0.000 4.307 3.660) 5.652 1.009 ( 0.000 6.981 -11.973) 13.860 1.009 ( 0.000 6.981 11.973) 13.860 1.154 ( 0.000 5.526 -1.603) 5.754 1.154 ( 0.000 5.526 1.603) 5.754 1.411 ( -0.000 -4.899 -0.507) 4.926 1.411 ( -0.000 -4.899 0.507) 4.926 1.576 ( -0.000 -2.373 -7.111) 7.496 1.576 ( -0.000 -2.373 7.111) 7.496 1.728 ( 0.000 0.081 -10.658) 10.658 1.728 ( 0.000 0.081 10.658) 10.658 1.900 ( -0.000 -4.135 -0.619) 4.181 1.900 ( -0.000 -4.135 0.619) 4.181 1.996 ( -0.000 -0.071 -4.229) 4.229 1.996 ( -0.000 -0.071 4.229) 4.229 2.893 ( 0.000 2.069 -9.476) 9.699 2.893 ( 0.000 2.069 9.476) 9.699 3.464 ( 0.000 0.202 -0.112) 0.230 3.464 ( 0.000 0.202 0.112) 0.230 3.543 ( 0.000 0.089 -0.609) 0.616 3.543 ( 0.000 0.089 0.609) 0.616 3.958 ( 0.000 0.630 -3.005) 3.070 3.958 ( 0.000 0.630 3.005) 3.070 4.468 ( -0.000 -1.026 -6.764) 6.841 4.468 ( -0.000 -1.026 6.764) 6.841 4.595 ( 0.000 0.110 -0.350) 0.367 4.595 ( 0.000 0.110 0.350) 0.367 4.715 ( 0.000 1.171 -0.821) 1.430 4.715 ( 0.000 1.171 0.821) 1.430 4.985 ( -0.000 -4.549 -10.555) 11.493 4.985 ( -0.000 -4.549 10.555) 11.493 5.508 ( 0.000 0.609 -8.439) 8.461 5.508 ( 0.000 0.609 8.439) 8.461 6.123 ( 0.000 0.532 -1.430) 1.526 6.123 ( 0.000 0.532 1.430) 1.526 ======================= Grid point 436 (126/129) ======================= q-point: (-0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -3.860 -0.000 -0.685) 3.920 0.725 ( -3.860 -0.000 0.685) 3.920 1.047 ( 1.614 0.000 -1.684) 2.333 1.047 ( 1.614 0.000 1.684) 2.333 1.285 ( -3.220 -0.000 -5.129) 6.056 1.285 ( -3.220 -0.000 5.129) 6.056 1.577 ( -3.034 -0.000 -2.820) 4.142 1.577 ( -3.034 -0.000 2.820) 4.142 1.658 ( -7.593 -0.000 -2.596) 8.025 1.658 ( -7.593 -0.000 2.596) 8.025 1.761 ( -1.191 -0.000 -3.350) 3.556 1.761 ( -1.191 -0.000 3.350) 3.556 2.047 ( -13.040 -0.000 -3.931) 13.620 2.047 ( -13.040 -0.000 3.931) 13.620 2.251 ( -9.581 -0.000 -3.889) 10.340 2.251 ( -9.581 -0.000 3.889) 10.340 2.844 ( 2.082 0.000 -10.049) 10.263 2.844 ( 2.082 0.000 10.049) 10.263 3.625 ( -2.116 -0.000 -2.858) 3.556 3.625 ( -2.116 -0.000 2.858) 3.556 3.754 ( -8.142 -0.000 -1.258) 8.239 3.754 ( -8.142 -0.000 1.258) 8.239 3.898 ( 3.021 0.000 -2.013) 3.630 3.898 ( 3.021 0.000 2.013) 3.630 4.280 ( 5.904 0.000 -4.054) 7.162 4.280 ( 5.904 0.000 4.054) 7.162 4.635 ( 0.618 0.000 -1.415) 1.544 4.635 ( 0.618 0.000 1.415) 1.544 4.727 ( -1.597 -0.000 -0.615) 1.711 4.727 ( -1.597 -0.000 0.615) 1.711 5.037 ( -3.396 -0.000 -3.164) 4.642 5.037 ( -3.396 -0.000 3.164) 4.642 5.430 ( 4.124 0.000 -9.463) 10.322 5.430 ( 4.124 0.000 9.463) 10.322 6.018 ( 3.857 0.000 -0.067) 3.857 6.018 ( 3.857 0.000 0.067) 3.857 ======================= Grid point 440 (127/129) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -0.718 0.615 -4.227) 4.331 0.679 ( -0.718 0.615 4.227) 4.331 1.094 ( 3.166 5.251 -4.667) 7.705 1.094 ( 3.166 5.251 4.667) 7.705 1.219 ( -3.507 -3.825 -5.259) 7.388 1.219 ( -3.507 -3.825 5.259) 7.388 1.466 ( -8.333 2.173 -1.756) 8.789 1.466 ( -8.333 2.173 1.756) 8.789 1.553 ( -2.209 -2.428 -2.283) 3.998 1.553 ( -2.209 -2.428 2.283) 3.998 1.754 ( -1.135 0.319 -10.244) 10.311 1.754 ( -1.135 0.319 10.244) 10.311 1.863 ( -3.980 -0.891 -0.720) 4.142 1.863 ( -3.980 -0.891 0.720) 4.142 2.083 ( -7.632 -0.084 -3.777) 8.516 2.083 ( -7.632 -0.084 3.777) 8.516 2.889 ( 2.317 0.542 -9.866) 10.149 2.889 ( 2.317 0.542 9.866) 10.149 3.567 ( -7.048 0.167 -0.342) 7.058 3.567 ( -7.048 0.167 0.342) 7.058 3.576 ( -4.919 -0.033 -0.532) 4.948 3.576 ( -4.919 -0.033 0.532) 4.948 3.947 ( 1.908 0.145 -2.779) 3.374 3.947 ( 1.908 0.145 2.779) 3.374 4.396 ( 5.361 -0.228 -6.618) 8.520 4.396 ( 5.361 -0.228 6.618) 8.520 4.625 ( -1.742 0.166 -1.258) 2.155 4.625 ( -1.742 0.166 1.258) 2.155 4.717 ( 0.536 0.201 -0.736) 0.933 4.717 ( 0.536 0.201 0.736) 0.933 4.973 ( -3.144 -1.248 -8.917) 9.537 4.973 ( -3.144 -1.248 8.917) 9.537 5.492 ( 2.282 0.160 -8.967) 9.254 5.492 ( 2.282 0.160 8.967) 9.254 6.093 ( 3.460 0.106 -0.556) 3.506 6.093 ( 3.460 0.106 0.556) 3.506 ======================= Grid point 442 (128/129) ======================= q-point: (-0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 1.668 -5.614) 5.857 0.674 ( 0.000 1.668 5.614) 5.857 1.076 ( 0.000 5.263 -11.581) 12.721 1.076 ( 0.000 5.263 11.581) 12.721 1.212 ( 0.000 4.823 -1.842) 5.163 1.212 ( 0.000 4.823 1.842) 5.163 1.361 ( -0.000 -4.105 -0.406) 4.125 1.361 ( -0.000 -4.105 0.406) 4.125 1.547 ( -0.000 -2.698 -4.120) 4.925 1.547 ( -0.000 -2.698 4.120) 4.925 1.731 ( 0.000 0.426 -10.310) 10.318 1.731 ( 0.000 0.426 10.310) 10.318 1.864 ( -0.000 -2.499 -0.409) 2.532 1.864 ( -0.000 -2.499 0.409) 2.532 1.995 ( -0.000 -0.041 -4.424) 4.424 1.995 ( -0.000 -0.041 4.424) 4.424 2.910 ( 0.000 1.097 -9.666) 9.728 2.910 ( 0.000 1.097 9.666) 9.728 3.466 ( 0.000 0.117 -0.118) 0.166 3.466 ( 0.000 0.117 0.118) 0.166 3.544 ( 0.000 0.050 -0.612) 0.614 3.544 ( 0.000 0.050 0.612) 0.614 3.964 ( 0.000 0.442 -3.019) 3.052 3.964 ( 0.000 0.442 3.019) 3.052 4.460 ( -0.000 -0.594 -7.361) 7.385 4.460 ( -0.000 -0.594 7.361) 7.385 4.596 ( 0.000 0.064 -0.350) 0.356 4.596 ( 0.000 0.064 0.350) 0.356 4.724 ( 0.000 0.547 -0.695) 0.884 4.724 ( 0.000 0.547 0.695) 0.884 4.949 ( -0.000 -2.272 -11.743) 11.961 4.949 ( -0.000 -2.272 11.743) 11.961 5.513 ( 0.000 0.315 -8.551) 8.557 5.513 ( 0.000 0.315 8.551) 8.557 6.128 ( 0.000 0.382 -1.149) 1.211 6.128 ( 0.000 0.382 1.149) 1.211 ======================= Grid point 466 (129/129) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 0.000 -6.249) 6.249 0.682 ( 0.000 0.000 6.249) 6.249 1.107 ( 0.000 0.000 -11.785) 11.785 1.107 ( 0.000 0.000 11.785) 11.785 1.241 ( -0.000 -0.000 -0.835) 0.835 1.241 ( 0.000 0.000 0.835) 0.835 1.336 ( -0.000 -0.000 -0.316) 0.316 1.336 ( -0.000 -0.000 0.316) 0.316 1.530 ( 0.000 0.000 -2.789) 2.789 1.530 ( 0.000 0.000 2.789) 2.789 1.734 ( 0.000 0.000 -10.254) 10.254 1.734 ( 0.000 0.000 10.254) 10.254 1.850 ( 0.000 0.000 -0.103) 0.103 1.850 ( 0.000 0.000 0.103) 0.103 1.995 ( 0.000 0.000 -4.493) 4.493 1.995 ( 0.000 0.000 4.493) 4.493 2.916 ( 0.000 0.000 -9.724) 9.724 2.916 ( 0.000 0.000 9.724) 9.724 3.467 ( 0.000 0.000 -0.120) 0.120 3.467 ( 0.000 0.000 0.120) 0.120 3.544 ( 0.000 0.000 -0.613) 0.613 3.544 ( 0.000 0.000 0.613) 0.613 3.967 ( 0.000 0.000 -3.036) 3.036 3.967 ( 0.000 0.000 3.036) 3.036 4.456 ( 0.000 0.000 -7.617) 7.617 4.456 ( 0.000 0.000 7.617) 7.617 4.597 ( 0.000 0.000 -0.350) 0.350 4.597 ( 0.000 0.000 0.350) 0.350 4.727 ( 0.000 0.000 -0.636) 0.636 4.727 ( 0.000 0.000 0.636) 0.636 4.937 ( 0.000 0.000 -12.118) 12.118 4.937 ( 0.000 0.000 12.118) 12.118 5.514 ( 0.000 0.000 -8.586) 8.586 5.514 ( 0.000 0.000 8.586) 8.586 6.130 ( 0.000 0.000 -1.050) 1.050 6.130 ( 0.000 0.000 1.050) 1.050 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 8.928 11.579 6.115 0.000 0.000 0.000 3/20736 20.0 4.625 2.340 2.966 0.000 0.000 0.000 3/20736 30.0 3.672 1.388 2.298 0.000 0.000 0.000 3/20736 40.0 3.128 1.023 1.944 0.000 0.000 0.000 3/20736 50.0 2.724 0.823 1.702 0.000 0.000 0.000 3/20736 60.0 2.409 0.694 1.521 0.000 0.000 0.000 3/20736 70.0 2.155 0.603 1.377 0.000 0.000 0.000 3/20736 80.0 1.948 0.535 1.258 0.000 0.000 0.000 3/20736 90.0 1.775 0.482 1.158 0.000 0.000 0.000 3/20736 100.0 1.630 0.439 1.072 0.000 0.000 0.000 3/20736 110.0 1.505 0.403 0.997 0.000 0.000 0.000 3/20736 120.0 1.398 0.373 0.932 0.000 0.000 0.000 3/20736 130.0 1.305 0.346 0.874 0.000 0.000 0.000 3/20736 140.0 1.223 0.324 0.822 0.000 0.000 0.000 3/20736 150.0 1.150 0.304 0.776 0.000 0.000 0.000 3/20736 160.0 1.085 0.286 0.735 0.000 0.000 0.000 3/20736 170.0 1.027 0.270 0.698 0.000 0.000 0.000 3/20736 180.0 0.975 0.256 0.664 0.000 0.000 0.000 3/20736 190.0 0.928 0.244 0.633 0.000 0.000 0.000 3/20736 200.0 0.885 0.232 0.605 0.000 0.000 0.000 3/20736 210.0 0.846 0.222 0.579 0.000 0.000 0.000 3/20736 220.0 0.810 0.212 0.555 0.000 0.000 0.000 3/20736 230.0 0.777 0.203 0.533 0.000 0.000 0.000 3/20736 240.0 0.746 0.195 0.513 0.000 0.000 0.000 3/20736 250.0 0.718 0.188 0.494 0.000 0.000 0.000 3/20736 260.0 0.692 0.181 0.477 0.000 0.000 0.000 3/20736 270.0 0.667 0.174 0.460 0.000 0.000 0.000 3/20736 280.0 0.645 0.168 0.445 0.000 0.000 0.000 3/20736 290.0 0.624 0.163 0.431 0.000 0.000 0.000 3/20736 300.0 0.604 0.157 0.417 0.000 0.000 0.000 3/20736 310.0 0.585 0.152 0.405 0.000 0.000 0.000 3/20736 320.0 0.567 0.148 0.393 0.000 0.000 0.000 3/20736 330.0 0.551 0.143 0.382 0.000 0.000 0.000 3/20736 340.0 0.535 0.139 0.371 0.000 0.000 0.000 3/20736 350.0 0.521 0.135 0.361 0.000 0.000 0.000 3/20736 360.0 0.507 0.132 0.351 0.000 0.000 0.000 3/20736 370.0 0.493 0.128 0.342 0.000 0.000 0.000 3/20736 380.0 0.481 0.125 0.334 0.000 0.000 0.000 3/20736 390.0 0.469 0.122 0.326 0.000 0.000 0.000 3/20736 400.0 0.457 0.119 0.318 0.000 0.000 0.000 3/20736 410.0 0.447 0.116 0.310 0.000 0.000 0.000 3/20736 420.0 0.436 0.113 0.303 0.000 0.000 0.000 3/20736 430.0 0.426 0.111 0.296 0.000 0.000 0.000 3/20736 440.0 0.417 0.108 0.290 0.000 0.000 0.000 3/20736 450.0 0.408 0.106 0.284 0.000 0.000 0.000 3/20736 460.0 0.399 0.104 0.278 0.000 0.000 0.000 3/20736 470.0 0.391 0.101 0.272 0.000 0.000 0.000 3/20736 480.0 0.383 0.099 0.267 0.000 0.000 0.000 3/20736 490.0 0.375 0.097 0.261 0.000 0.000 0.000 3/20736 500.0 0.368 0.095 0.256 0.000 0.000 0.000 3/20736 510.0 0.361 0.094 0.251 0.000 0.000 0.000 3/20736 520.0 0.354 0.092 0.247 0.000 0.000 0.000 3/20736 530.0 0.348 0.090 0.242 0.000 0.000 0.000 3/20736 540.0 0.341 0.088 0.238 0.000 0.000 0.000 3/20736 550.0 0.335 0.087 0.234 0.000 0.000 0.000 3/20736 560.0 0.329 0.085 0.230 0.000 0.000 0.000 3/20736 570.0 0.324 0.084 0.226 0.000 0.000 0.000 3/20736 580.0 0.318 0.082 0.222 0.000 0.000 0.000 3/20736 590.0 0.313 0.081 0.218 0.000 0.000 0.000 3/20736 600.0 0.308 0.080 0.215 0.000 0.000 0.000 3/20736 610.0 0.303 0.078 0.211 0.000 0.000 0.000 3/20736 620.0 0.298 0.077 0.208 0.000 0.000 0.000 3/20736 630.0 0.293 0.076 0.205 0.000 0.000 0.000 3/20736 640.0 0.289 0.075 0.202 0.000 0.000 0.000 3/20736 650.0 0.285 0.074 0.199 0.000 0.000 0.000 3/20736 660.0 0.280 0.073 0.196 0.000 0.000 0.000 3/20736 670.0 0.276 0.071 0.193 0.000 0.000 0.000 3/20736 680.0 0.272 0.070 0.190 0.000 0.000 0.000 3/20736 690.0 0.268 0.069 0.187 0.000 0.000 0.000 3/20736 700.0 0.265 0.068 0.185 0.000 0.000 0.000 3/20736 710.0 0.261 0.067 0.182 0.000 0.000 0.000 3/20736 720.0 0.257 0.067 0.180 0.000 0.000 0.000 3/20736 730.0 0.254 0.066 0.177 0.000 0.000 0.000 3/20736 740.0 0.250 0.065 0.175 0.000 0.000 0.000 3/20736 750.0 0.247 0.064 0.173 0.000 0.000 0.000 3/20736 760.0 0.244 0.063 0.170 0.000 0.000 0.000 3/20736 770.0 0.241 0.062 0.168 0.000 0.000 0.000 3/20736 780.0 0.238 0.061 0.166 0.000 0.000 0.000 3/20736 790.0 0.235 0.061 0.164 0.000 0.000 0.000 3/20736 800.0 0.232 0.060 0.162 0.000 0.000 0.000 3/20736 810.0 0.229 0.059 0.160 0.000 0.000 0.000 3/20736 820.0 0.226 0.058 0.158 0.000 0.000 0.000 3/20736 830.0 0.224 0.058 0.156 0.000 0.000 0.000 3/20736 840.0 0.221 0.057 0.154 0.000 0.000 0.000 3/20736 850.0 0.218 0.056 0.153 0.000 0.000 0.000 3/20736 860.0 0.216 0.056 0.151 0.000 0.000 0.000 3/20736 870.0 0.213 0.055 0.149 0.000 0.000 0.000 3/20736 880.0 0.211 0.055 0.148 0.000 0.000 0.000 3/20736 890.0 0.209 0.054 0.146 0.000 0.000 0.000 3/20736 900.0 0.206 0.053 0.144 0.000 0.000 0.000 3/20736 910.0 0.204 0.053 0.143 0.000 0.000 0.000 3/20736 920.0 0.202 0.052 0.141 0.000 0.000 0.000 3/20736 930.0 0.200 0.052 0.140 0.000 0.000 0.000 3/20736 940.0 0.198 0.051 0.138 0.000 0.000 0.000 3/20736 950.0 0.196 0.051 0.137 0.000 0.000 0.000 3/20736 960.0 0.194 0.050 0.135 0.000 0.000 0.000 3/20736 970.0 0.192 0.050 0.134 0.000 0.000 0.000 3/20736 980.0 0.190 0.049 0.133 0.000 0.000 0.000 3/20736 990.0 0.188 0.049 0.131 0.000 0.000 0.000 3/20736 1000.0 0.186 0.048 0.130 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:54:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|