----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:07:34]------------------------- 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 2.211466055000000 -8.374548450000001 0.000000000000000 b 2.211466055000000 8.374548450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.543925040000000 Atomic positions (fractional): *1 Cd 0.53882620257014 0.46117379742986 0.75000000000000 112.411 2 Cd 0.46117379742986 0.53882620257014 0.25000000000000 112.411 *3 Te 0.62259895493027 0.37740104506973 0.95714071739717 127.600 4 Te 0.37740104506973 0.62259895493027 0.04285928260283 127.600 *5 Te 0.06654741578668 0.93345258421332 0.25000000000000 127.600 6 Te 0.93345258421332 0.06654741578668 0.75000000000000 127.600 7 Te 0.62259895493027 0.37740104506973 0.54285928260283 127.600 8 Te 0.37740104506973 0.62259895493027 0.45714071739717 127.600 *9 Cs 0.75162133677406 0.24837866322594 0.25000000000000 132.905 10 Cs 0.24837866322594 0.75162133677406 0.75000000000000 132.905 *11 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 12 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.422932110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.749096900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.543925040000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.46117379742986 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.03882620257014 0.25000000000000 112.411 > 2 3 Cd 0.50000000000000 0.96117379742986 0.75000000000000 112.411 > 1 4 Cd 0.00000000000000 0.53882620257014 0.25000000000000 112.411 > 2 *5 Te 0.00000000000000 0.37740104506973 0.95714071739717 127.600 > 3 6 Te 0.50000000000000 0.12259895493027 0.04285928260283 127.600 > 4 *7 Te 0.50000000000000 0.43345258421332 0.25000000000000 127.600 > 5 8 Te 0.00000000000000 0.06654741578668 0.75000000000000 127.600 > 6 9 Te 0.00000000000000 0.37740104506973 0.54285928260283 127.600 > 7 10 Te 0.50000000000000 0.12259895493027 0.45714071739717 127.600 > 8 11 Te 0.50000000000000 0.87740104506973 0.95714071739717 127.600 > 3 12 Te 0.00000000000000 0.62259895493027 0.04285928260283 127.600 > 4 13 Te 0.00000000000000 0.93345258421332 0.25000000000000 127.600 > 5 14 Te 0.50000000000000 0.56654741578668 0.75000000000000 127.600 > 6 15 Te 0.50000000000000 0.87740104506973 0.54285928260283 127.600 > 7 16 Te 0.00000000000000 0.62259895493027 0.45714071739717 127.600 > 8 *17 Cs 0.00000000000000 0.24837866322594 0.25000000000000 132.905 > 9 18 Cs 0.50000000000000 0.25162133677406 0.75000000000000 132.905 > 10 19 Cs 0.50000000000000 0.74837866322594 0.25000000000000 132.905 > 9 20 Cs 0.00000000000000 0.75162133677406 0.75000000000000 132.905 > 10 *21 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 11 22 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 12 23 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 11 24 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.268796329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.749096900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.087850079999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.46117379742986 0.37500000000000 112.411 > 1 2 Cd 0.33333333333333 0.46117379742986 0.37500000000000 112.411 > 1 3 Cd 0.66666666666667 0.46117379742986 0.37500000000000 112.411 > 1 4 Cd 0.00000000000000 0.46117379742986 0.87500000000000 112.411 > 1 5 Cd 0.33333333333333 0.46117379742986 0.87500000000000 112.411 > 1 6 Cd 0.66666666666667 0.46117379742986 0.87500000000000 112.411 > 1 7 Cd 0.16666666666667 0.03882620257014 0.12500000000000 112.411 > 2 8 Cd 0.50000000000000 0.03882620257014 0.12500000000000 112.411 > 2 9 Cd 0.83333333333333 0.03882620257014 0.12500000000000 112.411 > 2 10 Cd 0.16666666666667 0.03882620257014 0.62500000000000 112.411 > 2 11 Cd 0.50000000000000 0.03882620257014 0.62500000000000 112.411 > 2 12 Cd 0.83333333333333 0.03882620257014 0.62500000000000 112.411 > 2 13 Cd 0.16666666666667 0.96117379742986 0.37500000000000 112.411 > 1 14 Cd 0.50000000000000 0.96117379742986 0.37500000000000 112.411 > 1 15 Cd 0.83333333333333 0.96117379742986 0.37500000000000 112.411 > 1 16 Cd 0.16666666666667 0.96117379742986 0.87500000000000 112.411 > 1 17 Cd 0.50000000000000 0.96117379742986 0.87500000000000 112.411 > 1 18 Cd 0.83333333333333 0.96117379742986 0.87500000000000 112.411 > 1 19 Cd 0.00000000000000 0.53882620257014 0.12500000000000 112.411 > 2 20 Cd 0.33333333333333 0.53882620257014 0.12500000000000 112.411 > 2 21 Cd 0.66666666666667 0.53882620257014 0.12500000000000 112.411 > 2 22 Cd 0.00000000000000 0.53882620257014 0.62500000000000 112.411 > 2 23 Cd 0.33333333333333 0.53882620257014 0.62500000000000 112.411 > 2 24 Cd 0.66666666666667 0.53882620257014 0.62500000000000 112.411 > 2 *25 Te 0.00000000000000 0.37740104506973 0.47857035869858 127.600 > 3 26 Te 0.33333333333333 0.37740104506973 0.47857035869858 127.600 > 3 27 Te 0.66666666666667 0.37740104506973 0.47857035869858 127.600 > 3 28 Te 0.00000000000000 0.37740104506973 0.97857035869858 127.600 > 3 29 Te 0.33333333333333 0.37740104506973 0.97857035869858 127.600 > 3 30 Te 0.66666666666667 0.37740104506973 0.97857035869858 127.600 > 3 31 Te 0.16666666666667 0.12259895493027 0.02142964130142 127.600 > 4 32 Te 0.50000000000000 0.12259895493027 0.02142964130142 127.600 > 4 33 Te 0.83333333333333 0.12259895493027 0.02142964130142 127.600 > 4 34 Te 0.16666666666667 0.12259895493027 0.52142964130142 127.600 > 4 35 Te 0.50000000000000 0.12259895493027 0.52142964130142 127.600 > 4 36 Te 0.83333333333333 0.12259895493027 0.52142964130142 127.600 > 4 *37 Te 0.16666666666667 0.43345258421332 0.12500000000000 127.600 > 5 38 Te 0.50000000000000 0.43345258421332 0.12500000000000 127.600 > 5 39 Te 0.83333333333333 0.43345258421332 0.12500000000000 127.600 > 5 40 Te 0.16666666666667 0.43345258421332 0.62500000000000 127.600 > 5 41 Te 0.50000000000000 0.43345258421332 0.62500000000000 127.600 > 5 42 Te 0.83333333333333 0.43345258421332 0.62500000000000 127.600 > 5 43 Te 0.00000000000000 0.06654741578668 0.37500000000000 127.600 > 6 44 Te 0.33333333333333 0.06654741578668 0.37500000000000 127.600 > 6 45 Te 0.66666666666667 0.06654741578668 0.37500000000000 127.600 > 6 46 Te 0.00000000000000 0.06654741578668 0.87500000000000 127.600 > 6 47 Te 0.33333333333333 0.06654741578668 0.87500000000000 127.600 > 6 48 Te 0.66666666666667 0.06654741578668 0.87500000000000 127.600 > 6 49 Te 0.00000000000000 0.37740104506973 0.27142964130142 127.600 > 7 50 Te 0.33333333333333 0.37740104506973 0.27142964130142 127.600 > 7 51 Te 0.66666666666667 0.37740104506973 0.27142964130142 127.600 > 7 52 Te 0.00000000000000 0.37740104506973 0.77142964130142 127.600 > 7 53 Te 0.33333333333333 0.37740104506973 0.77142964130142 127.600 > 7 54 Te 0.66666666666667 0.37740104506973 0.77142964130142 127.600 > 7 55 Te 0.16666666666667 0.12259895493027 0.22857035869858 127.600 > 8 56 Te 0.50000000000000 0.12259895493027 0.22857035869858 127.600 > 8 57 Te 0.83333333333333 0.12259895493027 0.22857035869858 127.600 > 8 58 Te 0.16666666666667 0.12259895493027 0.72857035869858 127.600 > 8 59 Te 0.50000000000000 0.12259895493027 0.72857035869858 127.600 > 8 60 Te 0.83333333333333 0.12259895493027 0.72857035869858 127.600 > 8 61 Te 0.16666666666667 0.87740104506973 0.47857035869858 127.600 > 3 62 Te 0.50000000000000 0.87740104506973 0.47857035869858 127.600 > 3 63 Te 0.83333333333333 0.87740104506973 0.47857035869858 127.600 > 3 64 Te 0.16666666666667 0.87740104506973 0.97857035869858 127.600 > 3 65 Te 0.50000000000000 0.87740104506973 0.97857035869858 127.600 > 3 66 Te 0.83333333333333 0.87740104506973 0.97857035869858 127.600 > 3 67 Te 0.00000000000000 0.62259895493027 0.02142964130142 127.600 > 4 68 Te 0.33333333333333 0.62259895493027 0.02142964130142 127.600 > 4 69 Te 0.66666666666667 0.62259895493027 0.02142964130142 127.600 > 4 70 Te 0.00000000000000 0.62259895493027 0.52142964130142 127.600 > 4 71 Te 0.33333333333333 0.62259895493027 0.52142964130142 127.600 > 4 72 Te 0.66666666666667 0.62259895493027 0.52142964130142 127.600 > 4 73 Te 0.00000000000000 0.93345258421332 0.12500000000000 127.600 > 5 74 Te 0.33333333333333 0.93345258421332 0.12500000000000 127.600 > 5 75 Te 0.66666666666667 0.93345258421332 0.12500000000000 127.600 > 5 76 Te 0.00000000000000 0.93345258421332 0.62500000000000 127.600 > 5 77 Te 0.33333333333333 0.93345258421332 0.62500000000000 127.600 > 5 78 Te 0.66666666666667 0.93345258421332 0.62500000000000 127.600 > 5 79 Te 0.16666666666667 0.56654741578668 0.37500000000000 127.600 > 6 80 Te 0.50000000000000 0.56654741578668 0.37500000000000 127.600 > 6 81 Te 0.83333333333333 0.56654741578668 0.37500000000000 127.600 > 6 82 Te 0.16666666666667 0.56654741578668 0.87500000000000 127.600 > 6 83 Te 0.50000000000000 0.56654741578668 0.87500000000000 127.600 > 6 84 Te 0.83333333333333 0.56654741578668 0.87500000000000 127.600 > 6 85 Te 0.16666666666667 0.87740104506973 0.27142964130142 127.600 > 7 86 Te 0.50000000000000 0.87740104506973 0.27142964130142 127.600 > 7 87 Te 0.83333333333333 0.87740104506973 0.27142964130142 127.600 > 7 88 Te 0.16666666666667 0.87740104506973 0.77142964130142 127.600 > 7 89 Te 0.50000000000000 0.87740104506973 0.77142964130142 127.600 > 7 90 Te 0.83333333333333 0.87740104506973 0.77142964130142 127.600 > 7 91 Te 0.00000000000000 0.62259895493027 0.22857035869858 127.600 > 8 92 Te 0.33333333333333 0.62259895493027 0.22857035869858 127.600 > 8 93 Te 0.66666666666667 0.62259895493027 0.22857035869858 127.600 > 8 94 Te 0.00000000000000 0.62259895493027 0.72857035869858 127.600 > 8 95 Te 0.33333333333333 0.62259895493027 0.72857035869858 127.600 > 8 96 Te 0.66666666666667 0.62259895493027 0.72857035869858 127.600 > 8 *97 Cs 0.00000000000000 0.24837866322594 0.12500000000000 132.905 > 9 98 Cs 0.33333333333333 0.24837866322594 0.12500000000000 132.905 > 9 99 Cs 0.66666666666667 0.24837866322594 0.12500000000000 132.905 > 9 100 Cs 0.00000000000000 0.24837866322594 0.62500000000000 132.905 > 9 101 Cs 0.33333333333333 0.24837866322594 0.62500000000000 132.905 > 9 102 Cs 0.66666666666667 0.24837866322594 0.62500000000000 132.905 > 9 103 Cs 0.16666666666667 0.25162133677406 0.37500000000000 132.905 > 10 104 Cs 0.50000000000000 0.25162133677406 0.37500000000000 132.905 > 10 105 Cs 0.83333333333333 0.25162133677406 0.37500000000000 132.905 > 10 106 Cs 0.16666666666667 0.25162133677406 0.87500000000000 132.905 > 10 107 Cs 0.50000000000000 0.25162133677406 0.87500000000000 132.905 > 10 108 Cs 0.83333333333333 0.25162133677406 0.87500000000000 132.905 > 10 109 Cs 0.16666666666667 0.74837866322594 0.12500000000000 132.905 > 9 110 Cs 0.50000000000000 0.74837866322594 0.12500000000000 132.905 > 9 111 Cs 0.83333333333333 0.74837866322594 0.12500000000000 132.905 > 9 112 Cs 0.16666666666667 0.74837866322594 0.62500000000000 132.905 > 9 113 Cs 0.50000000000000 0.74837866322594 0.62500000000000 132.905 > 9 114 Cs 0.83333333333333 0.74837866322594 0.62500000000000 132.905 > 9 115 Cs 0.00000000000000 0.75162133677406 0.37500000000000 132.905 > 10 116 Cs 0.33333333333333 0.75162133677406 0.37500000000000 132.905 > 10 117 Cs 0.66666666666667 0.75162133677406 0.37500000000000 132.905 > 10 118 Cs 0.00000000000000 0.75162133677406 0.87500000000000 132.905 > 10 119 Cs 0.33333333333333 0.75162133677406 0.87500000000000 132.905 > 10 120 Cs 0.66666666666667 0.75162133677406 0.87500000000000 132.905 > 10 *121 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 11 122 Tm 0.33333333333333 0.00000000000000 0.25000000000000 168.934 > 11 123 Tm 0.66666666666667 0.00000000000000 0.25000000000000 168.934 > 11 124 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 11 125 Tm 0.33333333333333 0.00000000000000 0.75000000000000 168.934 > 11 126 Tm 0.66666666666667 0.00000000000000 0.75000000000000 168.934 > 11 127 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 12 128 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 12 129 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 12 130 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 12 131 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 12 132 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 12 133 Tm 0.16666666666667 0.50000000000000 0.25000000000000 168.934 > 11 134 Tm 0.50000000000000 0.50000000000000 0.25000000000000 168.934 > 11 135 Tm 0.83333333333333 0.50000000000000 0.25000000000000 168.934 > 11 136 Tm 0.16666666666667 0.50000000000000 0.75000000000000 168.934 > 11 137 Tm 0.50000000000000 0.50000000000000 0.75000000000000 168.934 > 11 138 Tm 0.83333333333333 0.50000000000000 0.75000000000000 168.934 > 11 139 Tm 0.16666666666667 0.50000000000000 0.00000000000000 168.934 > 12 140 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 12 141 Tm 0.83333333333333 0.50000000000000 0.00000000000000 168.934 > 12 142 Tm 0.16666666666667 0.50000000000000 0.50000000000000 168.934 > 12 143 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 12 144 Tm 0.83333333333333 0.50000000000000 0.50000000000000 168.934 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9480081 0.0000000 0.0000000 0.0000000 5.3786850 0.0000000 0.0000000 0.0000000 8.3917248 -------------------------- Born effective charges -------------------------- 1 Cd 1.9208930 0.0000000 0.0000000 0.0000000 0.7512556 0.0000000 0.0000000 0.0000000 1.9846178 2 Cd 1.9208930 0.0000000 0.0000000 0.0000000 0.7512556 0.0000000 0.0000000 0.0000000 1.9846178 3 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 -0.0441776 0.0000000 -0.0406302 -2.2417091 4 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 -0.0441776 0.0000000 -0.0406302 -2.2417091 5 Te -2.1527379 0.0000000 0.0000000 0.0000000 -1.1862283 0.0000000 0.0000000 0.0000000 -3.4304738 6 Te -2.1527379 0.0000000 0.0000000 0.0000000 -1.1862283 0.0000000 0.0000000 0.0000000 -3.4304738 7 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 0.0441776 0.0000000 0.0406302 -2.2417091 8 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 0.0441776 0.0000000 0.0406302 -2.2417091 9 Cs 1.2357284 0.0000000 0.0000000 0.0000000 1.9741193 0.0000000 0.0000000 0.0000000 1.3730059 10 Cs 1.2357284 0.0000000 0.0000000 0.0000000 1.9741193 0.0000000 0.0000000 0.0000000 1.3730059 11 Tm 5.2587802 0.0000000 0.0000000 0.0000000 1.6602070 -0.2474803 0.0000000 -0.1744767 4.5562683 12 Tm 5.2587802 0.0000000 0.0000000 0.0000000 1.6602070 0.2474803 0.0000000 0.1744767 4.5562683 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 100 / 240 - Time: 1.607 Solver_block: 200 / 240 - Time: 1.637 Solver_block: 240 / 240 - Time: 0.735 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-08 00:07:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:07:51]------------------------- 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 2.211466055000000 -8.374548450000001 0.000000000000000 b 2.211466055000000 8.374548450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.543925040000000 Atomic positions (fractional): 1 Cd 0.53882620257014 0.46117379742986 0.75000000000000 112.411 2 Cd 0.46117379742986 0.53882620257014 0.25000000000000 112.411 3 Te 0.62259895493027 0.37740104506973 0.95714071739717 127.600 4 Te 0.37740104506973 0.62259895493027 0.04285928260283 127.600 5 Te 0.06654741578668 0.93345258421332 0.25000000000000 127.600 6 Te 0.93345258421332 0.06654741578668 0.75000000000000 127.600 7 Te 0.62259895493027 0.37740104506973 0.54285928260283 127.600 8 Te 0.37740104506973 0.62259895493027 0.45714071739717 127.600 9 Cs 0.75162133677406 0.24837866322594 0.25000000000000 132.905 10 Cs 0.24837866322594 0.75162133677406 0.75000000000000 132.905 11 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 12 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.268796329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.749096900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.087850079999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.46117379742986 0.37500000000000 112.411 > 1 2 Cd 0.33333333333333 0.46117379742986 0.37500000000000 112.411 > 1 3 Cd 0.66666666666667 0.46117379742986 0.37500000000000 112.411 > 1 4 Cd 0.00000000000000 0.46117379742986 0.87500000000000 112.411 > 1 5 Cd 0.33333333333333 0.46117379742986 0.87500000000000 112.411 > 1 6 Cd 0.66666666666667 0.46117379742986 0.87500000000000 112.411 > 1 7 Cd 0.16666666666667 0.03882620257014 0.12500000000000 112.411 > 7 8 Cd 0.50000000000000 0.03882620257014 0.12500000000000 112.411 > 7 9 Cd 0.83333333333333 0.03882620257014 0.12500000000000 112.411 > 7 10 Cd 0.16666666666667 0.03882620257014 0.62500000000000 112.411 > 7 11 Cd 0.50000000000000 0.03882620257014 0.62500000000000 112.411 > 7 12 Cd 0.83333333333333 0.03882620257014 0.62500000000000 112.411 > 7 13 Cd 0.16666666666667 0.96117379742986 0.37500000000000 112.411 > 1 14 Cd 0.50000000000000 0.96117379742986 0.37500000000000 112.411 > 1 15 Cd 0.83333333333333 0.96117379742986 0.37500000000000 112.411 > 1 16 Cd 0.16666666666667 0.96117379742986 0.87500000000000 112.411 > 1 17 Cd 0.50000000000000 0.96117379742986 0.87500000000000 112.411 > 1 18 Cd 0.83333333333333 0.96117379742986 0.87500000000000 112.411 > 1 19 Cd 0.00000000000000 0.53882620257014 0.12500000000000 112.411 > 7 20 Cd 0.33333333333333 0.53882620257014 0.12500000000000 112.411 > 7 21 Cd 0.66666666666667 0.53882620257014 0.12500000000000 112.411 > 7 22 Cd 0.00000000000000 0.53882620257014 0.62500000000000 112.411 > 7 23 Cd 0.33333333333333 0.53882620257014 0.62500000000000 112.411 > 7 24 Cd 0.66666666666667 0.53882620257014 0.62500000000000 112.411 > 7 25 Te 0.00000000000000 0.37740104506973 0.47857035869858 127.600 > 25 26 Te 0.33333333333333 0.37740104506973 0.47857035869858 127.600 > 25 27 Te 0.66666666666667 0.37740104506973 0.47857035869858 127.600 > 25 28 Te 0.00000000000000 0.37740104506973 0.97857035869858 127.600 > 25 29 Te 0.33333333333333 0.37740104506973 0.97857035869858 127.600 > 25 30 Te 0.66666666666667 0.37740104506973 0.97857035869858 127.600 > 25 31 Te 0.16666666666667 0.12259895493027 0.02142964130142 127.600 > 31 32 Te 0.50000000000000 0.12259895493027 0.02142964130142 127.600 > 31 33 Te 0.83333333333333 0.12259895493027 0.02142964130142 127.600 > 31 34 Te 0.16666666666667 0.12259895493027 0.52142964130142 127.600 > 31 35 Te 0.50000000000000 0.12259895493027 0.52142964130142 127.600 > 31 36 Te 0.83333333333333 0.12259895493027 0.52142964130142 127.600 > 31 37 Te 0.16666666666667 0.43345258421332 0.12500000000000 127.600 > 37 38 Te 0.50000000000000 0.43345258421332 0.12500000000000 127.600 > 37 39 Te 0.83333333333333 0.43345258421332 0.12500000000000 127.600 > 37 40 Te 0.16666666666667 0.43345258421332 0.62500000000000 127.600 > 37 41 Te 0.50000000000000 0.43345258421332 0.62500000000000 127.600 > 37 42 Te 0.83333333333333 0.43345258421332 0.62500000000000 127.600 > 37 43 Te 0.00000000000000 0.06654741578668 0.37500000000000 127.600 > 43 44 Te 0.33333333333333 0.06654741578668 0.37500000000000 127.600 > 43 45 Te 0.66666666666667 0.06654741578668 0.37500000000000 127.600 > 43 46 Te 0.00000000000000 0.06654741578668 0.87500000000000 127.600 > 43 47 Te 0.33333333333333 0.06654741578668 0.87500000000000 127.600 > 43 48 Te 0.66666666666667 0.06654741578668 0.87500000000000 127.600 > 43 49 Te 0.00000000000000 0.37740104506973 0.27142964130142 127.600 > 49 50 Te 0.33333333333333 0.37740104506973 0.27142964130142 127.600 > 49 51 Te 0.66666666666667 0.37740104506973 0.27142964130142 127.600 > 49 52 Te 0.00000000000000 0.37740104506973 0.77142964130142 127.600 > 49 53 Te 0.33333333333333 0.37740104506973 0.77142964130142 127.600 > 49 54 Te 0.66666666666667 0.37740104506973 0.77142964130142 127.600 > 49 55 Te 0.16666666666667 0.12259895493027 0.22857035869858 127.600 > 55 56 Te 0.50000000000000 0.12259895493027 0.22857035869858 127.600 > 55 57 Te 0.83333333333333 0.12259895493027 0.22857035869858 127.600 > 55 58 Te 0.16666666666667 0.12259895493027 0.72857035869858 127.600 > 55 59 Te 0.50000000000000 0.12259895493027 0.72857035869858 127.600 > 55 60 Te 0.83333333333333 0.12259895493027 0.72857035869858 127.600 > 55 61 Te 0.16666666666667 0.87740104506973 0.47857035869858 127.600 > 25 62 Te 0.50000000000000 0.87740104506973 0.47857035869858 127.600 > 25 63 Te 0.83333333333333 0.87740104506973 0.47857035869858 127.600 > 25 64 Te 0.16666666666667 0.87740104506973 0.97857035869858 127.600 > 25 65 Te 0.50000000000000 0.87740104506973 0.97857035869858 127.600 > 25 66 Te 0.83333333333333 0.87740104506973 0.97857035869858 127.600 > 25 67 Te 0.00000000000000 0.62259895493027 0.02142964130142 127.600 > 31 68 Te 0.33333333333333 0.62259895493027 0.02142964130142 127.600 > 31 69 Te 0.66666666666667 0.62259895493027 0.02142964130142 127.600 > 31 70 Te 0.00000000000000 0.62259895493027 0.52142964130142 127.600 > 31 71 Te 0.33333333333333 0.62259895493027 0.52142964130142 127.600 > 31 72 Te 0.66666666666667 0.62259895493027 0.52142964130142 127.600 > 31 73 Te 0.00000000000000 0.93345258421332 0.12500000000000 127.600 > 37 74 Te 0.33333333333333 0.93345258421332 0.12500000000000 127.600 > 37 75 Te 0.66666666666667 0.93345258421332 0.12500000000000 127.600 > 37 76 Te 0.00000000000000 0.93345258421332 0.62500000000000 127.600 > 37 77 Te 0.33333333333333 0.93345258421332 0.62500000000000 127.600 > 37 78 Te 0.66666666666667 0.93345258421332 0.62500000000000 127.600 > 37 79 Te 0.16666666666667 0.56654741578668 0.37500000000000 127.600 > 43 80 Te 0.50000000000000 0.56654741578668 0.37500000000000 127.600 > 43 81 Te 0.83333333333333 0.56654741578668 0.37500000000000 127.600 > 43 82 Te 0.16666666666667 0.56654741578668 0.87500000000000 127.600 > 43 83 Te 0.50000000000000 0.56654741578668 0.87500000000000 127.600 > 43 84 Te 0.83333333333333 0.56654741578668 0.87500000000000 127.600 > 43 85 Te 0.16666666666667 0.87740104506973 0.27142964130142 127.600 > 49 86 Te 0.50000000000000 0.87740104506973 0.27142964130142 127.600 > 49 87 Te 0.83333333333333 0.87740104506973 0.27142964130142 127.600 > 49 88 Te 0.16666666666667 0.87740104506973 0.77142964130142 127.600 > 49 89 Te 0.50000000000000 0.87740104506973 0.77142964130142 127.600 > 49 90 Te 0.83333333333333 0.87740104506973 0.77142964130142 127.600 > 49 91 Te 0.00000000000000 0.62259895493027 0.22857035869858 127.600 > 55 92 Te 0.33333333333333 0.62259895493027 0.22857035869858 127.600 > 55 93 Te 0.66666666666667 0.62259895493027 0.22857035869858 127.600 > 55 94 Te 0.00000000000000 0.62259895493027 0.72857035869858 127.600 > 55 95 Te 0.33333333333333 0.62259895493027 0.72857035869858 127.600 > 55 96 Te 0.66666666666667 0.62259895493027 0.72857035869858 127.600 > 55 97 Cs 0.00000000000000 0.24837866322594 0.12500000000000 132.905 > 97 98 Cs 0.33333333333333 0.24837866322594 0.12500000000000 132.905 > 97 99 Cs 0.66666666666667 0.24837866322594 0.12500000000000 132.905 > 97 100 Cs 0.00000000000000 0.24837866322594 0.62500000000000 132.905 > 97 101 Cs 0.33333333333333 0.24837866322594 0.62500000000000 132.905 > 97 102 Cs 0.66666666666667 0.24837866322594 0.62500000000000 132.905 > 97 103 Cs 0.16666666666667 0.25162133677406 0.37500000000000 132.905 > 103 104 Cs 0.50000000000000 0.25162133677406 0.37500000000000 132.905 > 103 105 Cs 0.83333333333333 0.25162133677406 0.37500000000000 132.905 > 103 106 Cs 0.16666666666667 0.25162133677406 0.87500000000000 132.905 > 103 107 Cs 0.50000000000000 0.25162133677406 0.87500000000000 132.905 > 103 108 Cs 0.83333333333333 0.25162133677406 0.87500000000000 132.905 > 103 109 Cs 0.16666666666667 0.74837866322594 0.12500000000000 132.905 > 97 110 Cs 0.50000000000000 0.74837866322594 0.12500000000000 132.905 > 97 111 Cs 0.83333333333333 0.74837866322594 0.12500000000000 132.905 > 97 112 Cs 0.16666666666667 0.74837866322594 0.62500000000000 132.905 > 97 113 Cs 0.50000000000000 0.74837866322594 0.62500000000000 132.905 > 97 114 Cs 0.83333333333333 0.74837866322594 0.62500000000000 132.905 > 97 115 Cs 0.00000000000000 0.75162133677406 0.37500000000000 132.905 > 103 116 Cs 0.33333333333333 0.75162133677406 0.37500000000000 132.905 > 103 117 Cs 0.66666666666667 0.75162133677406 0.37500000000000 132.905 > 103 118 Cs 0.00000000000000 0.75162133677406 0.87500000000000 132.905 > 103 119 Cs 0.33333333333333 0.75162133677406 0.87500000000000 132.905 > 103 120 Cs 0.66666666666667 0.75162133677406 0.87500000000000 132.905 > 103 121 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 121 122 Tm 0.33333333333333 0.00000000000000 0.25000000000000 168.934 > 121 123 Tm 0.66666666666667 0.00000000000000 0.25000000000000 168.934 > 121 124 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 121 125 Tm 0.33333333333333 0.00000000000000 0.75000000000000 168.934 > 121 126 Tm 0.66666666666667 0.00000000000000 0.75000000000000 168.934 > 121 127 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 127 128 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 127 129 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 127 130 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 127 131 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 127 132 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 127 133 Tm 0.16666666666667 0.50000000000000 0.25000000000000 168.934 > 121 134 Tm 0.50000000000000 0.50000000000000 0.25000000000000 168.934 > 121 135 Tm 0.83333333333333 0.50000000000000 0.25000000000000 168.934 > 121 136 Tm 0.16666666666667 0.50000000000000 0.75000000000000 168.934 > 121 137 Tm 0.50000000000000 0.50000000000000 0.75000000000000 168.934 > 121 138 Tm 0.83333333333333 0.50000000000000 0.75000000000000 168.934 > 121 139 Tm 0.16666666666667 0.50000000000000 0.00000000000000 168.934 > 127 140 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 127 141 Tm 0.83333333333333 0.50000000000000 0.00000000000000 168.934 > 127 142 Tm 0.16666666666667 0.50000000000000 0.50000000000000 168.934 > 127 143 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 127 144 Tm 0.83333333333333 0.50000000000000 0.50000000000000 168.934 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9480081 0.0000000 0.0000000 0.0000000 5.3786850 0.0000000 0.0000000 0.0000000 8.3917248 -------------------------- Born effective charges -------------------------- 1 Cd 1.9208930 0.0000000 0.0000000 0.0000000 0.7512556 0.0000000 0.0000000 0.0000000 1.9846178 2 Cd 1.9208930 0.0000000 0.0000000 0.0000000 0.7512556 0.0000000 0.0000000 0.0000000 1.9846178 3 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 -0.0441776 0.0000000 -0.0406302 -2.2417091 4 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 -0.0441776 0.0000000 -0.0406302 -2.2417091 5 Te -2.1527379 0.0000000 0.0000000 0.0000000 -1.1862283 0.0000000 0.0000000 0.0000000 -3.4304738 6 Te -2.1527379 0.0000000 0.0000000 0.0000000 -1.1862283 0.0000000 0.0000000 0.0000000 -3.4304738 7 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 0.0441776 0.0000000 0.0406302 -2.2417091 8 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 0.0441776 0.0000000 0.0406302 -2.2417091 9 Cs 1.2357284 0.0000000 0.0000000 0.0000000 1.9741193 0.0000000 0.0000000 0.0000000 1.3730059 10 Cs 1.2357284 0.0000000 0.0000000 0.0000000 1.9741193 0.0000000 0.0000000 0.0000000 1.3730059 11 Tm 5.2587802 0.0000000 0.0000000 0.0000000 1.6602070 -0.2474803 0.0000000 -0.1744767 4.5562683 12 Tm 5.2587802 0.0000000 0.0000000 0.0000000 1.6602070 0.2474803 0.0000000 0.1744767 4.5562683 ---------------------------------------------------------------------------- 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[ 25, 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[ 37, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:11]------------------------- 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 2.211466055000000 -8.374548450000001 0.000000000000000 b 2.211466055000000 8.374548450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.543925040000000 Atomic positions (fractional): 1 Cd 0.53882620257014 0.46117379742986 0.75000000000000 112.411 2 Cd 0.46117379742986 0.53882620257014 0.25000000000000 112.411 3 Te 0.62259895493027 0.37740104506973 0.95714071739717 127.600 4 Te 0.37740104506973 0.62259895493027 0.04285928260283 127.600 5 Te 0.06654741578668 0.93345258421332 0.25000000000000 127.600 6 Te 0.93345258421332 0.06654741578668 0.75000000000000 127.600 7 Te 0.62259895493027 0.37740104506973 0.54285928260283 127.600 8 Te 0.37740104506973 0.62259895493027 0.45714071739717 127.600 9 Cs 0.75162133677406 0.24837866322594 0.25000000000000 132.905 10 Cs 0.24837866322594 0.75162133677406 0.75000000000000 132.905 11 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 12 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.268796329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.749096900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.087850079999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.46117379742986 0.37500000000000 112.411 > 1 2 Cd 0.33333333333333 0.46117379742986 0.37500000000000 112.411 > 1 3 Cd 0.66666666666667 0.46117379742986 0.37500000000000 112.411 > 1 4 Cd 0.00000000000000 0.46117379742986 0.87500000000000 112.411 > 1 5 Cd 0.33333333333333 0.46117379742986 0.87500000000000 112.411 > 1 6 Cd 0.66666666666667 0.46117379742986 0.87500000000000 112.411 > 1 7 Cd 0.16666666666667 0.03882620257014 0.12500000000000 112.411 > 7 8 Cd 0.50000000000000 0.03882620257014 0.12500000000000 112.411 > 7 9 Cd 0.83333333333333 0.03882620257014 0.12500000000000 112.411 > 7 10 Cd 0.16666666666667 0.03882620257014 0.62500000000000 112.411 > 7 11 Cd 0.50000000000000 0.03882620257014 0.62500000000000 112.411 > 7 12 Cd 0.83333333333333 0.03882620257014 0.62500000000000 112.411 > 7 13 Cd 0.16666666666667 0.96117379742986 0.37500000000000 112.411 > 1 14 Cd 0.50000000000000 0.96117379742986 0.37500000000000 112.411 > 1 15 Cd 0.83333333333333 0.96117379742986 0.37500000000000 112.411 > 1 16 Cd 0.16666666666667 0.96117379742986 0.87500000000000 112.411 > 1 17 Cd 0.50000000000000 0.96117379742986 0.87500000000000 112.411 > 1 18 Cd 0.83333333333333 0.96117379742986 0.87500000000000 112.411 > 1 19 Cd 0.00000000000000 0.53882620257014 0.12500000000000 112.411 > 7 20 Cd 0.33333333333333 0.53882620257014 0.12500000000000 112.411 > 7 21 Cd 0.66666666666667 0.53882620257014 0.12500000000000 112.411 > 7 22 Cd 0.00000000000000 0.53882620257014 0.62500000000000 112.411 > 7 23 Cd 0.33333333333333 0.53882620257014 0.62500000000000 112.411 > 7 24 Cd 0.66666666666667 0.53882620257014 0.62500000000000 112.411 > 7 25 Te 0.00000000000000 0.37740104506973 0.47857035869858 127.600 > 25 26 Te 0.33333333333333 0.37740104506973 0.47857035869858 127.600 > 25 27 Te 0.66666666666667 0.37740104506973 0.47857035869858 127.600 > 25 28 Te 0.00000000000000 0.37740104506973 0.97857035869858 127.600 > 25 29 Te 0.33333333333333 0.37740104506973 0.97857035869858 127.600 > 25 30 Te 0.66666666666667 0.37740104506973 0.97857035869858 127.600 > 25 31 Te 0.16666666666667 0.12259895493027 0.02142964130142 127.600 > 31 32 Te 0.50000000000000 0.12259895493027 0.02142964130142 127.600 > 31 33 Te 0.83333333333333 0.12259895493027 0.02142964130142 127.600 > 31 34 Te 0.16666666666667 0.12259895493027 0.52142964130142 127.600 > 31 35 Te 0.50000000000000 0.12259895493027 0.52142964130142 127.600 > 31 36 Te 0.83333333333333 0.12259895493027 0.52142964130142 127.600 > 31 37 Te 0.16666666666667 0.43345258421332 0.12500000000000 127.600 > 37 38 Te 0.50000000000000 0.43345258421332 0.12500000000000 127.600 > 37 39 Te 0.83333333333333 0.43345258421332 0.12500000000000 127.600 > 37 40 Te 0.16666666666667 0.43345258421332 0.62500000000000 127.600 > 37 41 Te 0.50000000000000 0.43345258421332 0.62500000000000 127.600 > 37 42 Te 0.83333333333333 0.43345258421332 0.62500000000000 127.600 > 37 43 Te 0.00000000000000 0.06654741578668 0.37500000000000 127.600 > 43 44 Te 0.33333333333333 0.06654741578668 0.37500000000000 127.600 > 43 45 Te 0.66666666666667 0.06654741578668 0.37500000000000 127.600 > 43 46 Te 0.00000000000000 0.06654741578668 0.87500000000000 127.600 > 43 47 Te 0.33333333333333 0.06654741578668 0.87500000000000 127.600 > 43 48 Te 0.66666666666667 0.06654741578668 0.87500000000000 127.600 > 43 49 Te 0.00000000000000 0.37740104506973 0.27142964130142 127.600 > 49 50 Te 0.33333333333333 0.37740104506973 0.27142964130142 127.600 > 49 51 Te 0.66666666666667 0.37740104506973 0.27142964130142 127.600 > 49 52 Te 0.00000000000000 0.37740104506973 0.77142964130142 127.600 > 49 53 Te 0.33333333333333 0.37740104506973 0.77142964130142 127.600 > 49 54 Te 0.66666666666667 0.37740104506973 0.77142964130142 127.600 > 49 55 Te 0.16666666666667 0.12259895493027 0.22857035869858 127.600 > 55 56 Te 0.50000000000000 0.12259895493027 0.22857035869858 127.600 > 55 57 Te 0.83333333333333 0.12259895493027 0.22857035869858 127.600 > 55 58 Te 0.16666666666667 0.12259895493027 0.72857035869858 127.600 > 55 59 Te 0.50000000000000 0.12259895493027 0.72857035869858 127.600 > 55 60 Te 0.83333333333333 0.12259895493027 0.72857035869858 127.600 > 55 61 Te 0.16666666666667 0.87740104506973 0.47857035869858 127.600 > 25 62 Te 0.50000000000000 0.87740104506973 0.47857035869858 127.600 > 25 63 Te 0.83333333333333 0.87740104506973 0.47857035869858 127.600 > 25 64 Te 0.16666666666667 0.87740104506973 0.97857035869858 127.600 > 25 65 Te 0.50000000000000 0.87740104506973 0.97857035869858 127.600 > 25 66 Te 0.83333333333333 0.87740104506973 0.97857035869858 127.600 > 25 67 Te 0.00000000000000 0.62259895493027 0.02142964130142 127.600 > 31 68 Te 0.33333333333333 0.62259895493027 0.02142964130142 127.600 > 31 69 Te 0.66666666666667 0.62259895493027 0.02142964130142 127.600 > 31 70 Te 0.00000000000000 0.62259895493027 0.52142964130142 127.600 > 31 71 Te 0.33333333333333 0.62259895493027 0.52142964130142 127.600 > 31 72 Te 0.66666666666667 0.62259895493027 0.52142964130142 127.600 > 31 73 Te 0.00000000000000 0.93345258421332 0.12500000000000 127.600 > 37 74 Te 0.33333333333333 0.93345258421332 0.12500000000000 127.600 > 37 75 Te 0.66666666666667 0.93345258421332 0.12500000000000 127.600 > 37 76 Te 0.00000000000000 0.93345258421332 0.62500000000000 127.600 > 37 77 Te 0.33333333333333 0.93345258421332 0.62500000000000 127.600 > 37 78 Te 0.66666666666667 0.93345258421332 0.62500000000000 127.600 > 37 79 Te 0.16666666666667 0.56654741578668 0.37500000000000 127.600 > 43 80 Te 0.50000000000000 0.56654741578668 0.37500000000000 127.600 > 43 81 Te 0.83333333333333 0.56654741578668 0.37500000000000 127.600 > 43 82 Te 0.16666666666667 0.56654741578668 0.87500000000000 127.600 > 43 83 Te 0.50000000000000 0.56654741578668 0.87500000000000 127.600 > 43 84 Te 0.83333333333333 0.56654741578668 0.87500000000000 127.600 > 43 85 Te 0.16666666666667 0.87740104506973 0.27142964130142 127.600 > 49 86 Te 0.50000000000000 0.87740104506973 0.27142964130142 127.600 > 49 87 Te 0.83333333333333 0.87740104506973 0.27142964130142 127.600 > 49 88 Te 0.16666666666667 0.87740104506973 0.77142964130142 127.600 > 49 89 Te 0.50000000000000 0.87740104506973 0.77142964130142 127.600 > 49 90 Te 0.83333333333333 0.87740104506973 0.77142964130142 127.600 > 49 91 Te 0.00000000000000 0.62259895493027 0.22857035869858 127.600 > 55 92 Te 0.33333333333333 0.62259895493027 0.22857035869858 127.600 > 55 93 Te 0.66666666666667 0.62259895493027 0.22857035869858 127.600 > 55 94 Te 0.00000000000000 0.62259895493027 0.72857035869858 127.600 > 55 95 Te 0.33333333333333 0.62259895493027 0.72857035869858 127.600 > 55 96 Te 0.66666666666667 0.62259895493027 0.72857035869858 127.600 > 55 97 Cs 0.00000000000000 0.24837866322594 0.12500000000000 132.905 > 97 98 Cs 0.33333333333333 0.24837866322594 0.12500000000000 132.905 > 97 99 Cs 0.66666666666667 0.24837866322594 0.12500000000000 132.905 > 97 100 Cs 0.00000000000000 0.24837866322594 0.62500000000000 132.905 > 97 101 Cs 0.33333333333333 0.24837866322594 0.62500000000000 132.905 > 97 102 Cs 0.66666666666667 0.24837866322594 0.62500000000000 132.905 > 97 103 Cs 0.16666666666667 0.25162133677406 0.37500000000000 132.905 > 103 104 Cs 0.50000000000000 0.25162133677406 0.37500000000000 132.905 > 103 105 Cs 0.83333333333333 0.25162133677406 0.37500000000000 132.905 > 103 106 Cs 0.16666666666667 0.25162133677406 0.87500000000000 132.905 > 103 107 Cs 0.50000000000000 0.25162133677406 0.87500000000000 132.905 > 103 108 Cs 0.83333333333333 0.25162133677406 0.87500000000000 132.905 > 103 109 Cs 0.16666666666667 0.74837866322594 0.12500000000000 132.905 > 97 110 Cs 0.50000000000000 0.74837866322594 0.12500000000000 132.905 > 97 111 Cs 0.83333333333333 0.74837866322594 0.12500000000000 132.905 > 97 112 Cs 0.16666666666667 0.74837866322594 0.62500000000000 132.905 > 97 113 Cs 0.50000000000000 0.74837866322594 0.62500000000000 132.905 > 97 114 Cs 0.83333333333333 0.74837866322594 0.62500000000000 132.905 > 97 115 Cs 0.00000000000000 0.75162133677406 0.37500000000000 132.905 > 103 116 Cs 0.33333333333333 0.75162133677406 0.37500000000000 132.905 > 103 117 Cs 0.66666666666667 0.75162133677406 0.37500000000000 132.905 > 103 118 Cs 0.00000000000000 0.75162133677406 0.87500000000000 132.905 > 103 119 Cs 0.33333333333333 0.75162133677406 0.87500000000000 132.905 > 103 120 Cs 0.66666666666667 0.75162133677406 0.87500000000000 132.905 > 103 121 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 121 122 Tm 0.33333333333333 0.00000000000000 0.25000000000000 168.934 > 121 123 Tm 0.66666666666667 0.00000000000000 0.25000000000000 168.934 > 121 124 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 121 125 Tm 0.33333333333333 0.00000000000000 0.75000000000000 168.934 > 121 126 Tm 0.66666666666667 0.00000000000000 0.75000000000000 168.934 > 121 127 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 127 128 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 127 129 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 127 130 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 127 131 Tm 0.33333333333333 0.00000000000000 0.50000000000000 168.934 > 127 132 Tm 0.66666666666667 0.00000000000000 0.50000000000000 168.934 > 127 133 Tm 0.16666666666667 0.50000000000000 0.25000000000000 168.934 > 121 134 Tm 0.50000000000000 0.50000000000000 0.25000000000000 168.934 > 121 135 Tm 0.83333333333333 0.50000000000000 0.25000000000000 168.934 > 121 136 Tm 0.16666666666667 0.50000000000000 0.75000000000000 168.934 > 121 137 Tm 0.50000000000000 0.50000000000000 0.75000000000000 168.934 > 121 138 Tm 0.83333333333333 0.50000000000000 0.75000000000000 168.934 > 121 139 Tm 0.16666666666667 0.50000000000000 0.00000000000000 168.934 > 127 140 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 127 141 Tm 0.83333333333333 0.50000000000000 0.00000000000000 168.934 > 127 142 Tm 0.16666666666667 0.50000000000000 0.50000000000000 168.934 > 127 143 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 127 144 Tm 0.83333333333333 0.50000000000000 0.50000000000000 168.934 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9480081 0.0000000 0.0000000 0.0000000 5.3786850 0.0000000 0.0000000 0.0000000 8.3917248 -------------------------- Born effective charges -------------------------- 1 Cd 1.9208930 0.0000000 0.0000000 0.0000000 0.7512556 0.0000000 0.0000000 0.0000000 1.9846178 2 Cd 1.9208930 0.0000000 0.0000000 0.0000000 0.7512556 0.0000000 0.0000000 0.0000000 1.9846178 3 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 -0.0441776 0.0000000 -0.0406302 -2.2417091 4 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 -0.0441776 0.0000000 -0.0406302 -2.2417091 5 Te -2.1527379 0.0000000 0.0000000 0.0000000 -1.1862283 0.0000000 0.0000000 0.0000000 -3.4304738 6 Te -2.1527379 0.0000000 0.0000000 0.0000000 -1.1862283 0.0000000 0.0000000 0.0000000 -3.4304738 7 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 0.0441776 0.0000000 0.0406302 -2.2417091 8 Te -3.1313319 0.0000000 0.0000000 0.0000000 -1.5996768 0.0441776 0.0000000 0.0406302 -2.2417091 9 Cs 1.2357284 0.0000000 0.0000000 0.0000000 1.9741193 0.0000000 0.0000000 0.0000000 1.3730059 10 Cs 1.2357284 0.0000000 0.0000000 0.0000000 1.9741193 0.0000000 0.0000000 0.0000000 1.3730059 11 Tm 5.2587802 0.0000000 0.0000000 0.0000000 1.6602070 -0.2474803 0.0000000 -0.1744767 4.5562683 12 Tm 5.2587802 0.0000000 0.0000000 0.0000000 1.6602070 0.2474803 0.0000000 0.1744767 4.5562683 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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: 0.55, Number of G-points: 307, Lambda: 0.16 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: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 0.823 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.070 ( 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: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.261 ( 14.491 1.385 0.000) 14.557 0.303 ( 15.659 -0.852 0.000) 15.682 0.499 ( 23.949 -5.836 0.000) 24.649 0.864 ( 4.147 0.376 0.000) 4.164 1.072 ( 0.876 0.468 0.000) 0.993 1.133 ( 3.133 0.751 0.000) 3.221 1.176 ( 3.476 -1.294 0.000) 3.709 1.377 ( 6.196 2.061 0.000) 6.530 1.428 ( 4.182 1.364 0.000) 4.399 1.504 ( -2.222 -0.601 0.000) 2.302 1.551 ( 2.053 0.894 0.000) 2.239 1.568 ( 1.601 -0.828 0.000) 1.803 1.641 ( 2.220 2.467 0.000) 3.319 1.673 ( -1.639 -0.811 0.000) 1.829 1.797 ( 1.362 -1.792 0.000) 2.250 1.861 ( -0.636 0.211 0.000) 0.670 1.900 ( -2.172 -1.263 0.000) 2.513 2.542 ( 3.442 -0.031 0.000) 3.442 2.548 ( -1.347 -0.463 0.000) 1.424 2.709 ( 3.863 -0.033 0.000) 3.863 2.755 ( -2.825 -0.033 0.000) 2.825 2.998 ( 8.541 0.045 0.000) 8.541 3.013 ( -0.647 0.256 0.000) 0.696 3.139 ( -2.714 -0.096 0.000) 2.716 3.506 ( -0.801 0.289 0.000) 0.851 3.556 ( -3.352 -0.188 0.000) 3.357 3.616 ( 0.393 4.979 0.000) 4.994 3.657 ( 2.022 3.108 0.000) 3.708 3.777 ( -5.841 -1.890 0.000) 6.140 3.819 ( -0.162 -0.290 0.000) 0.332 4.048 ( 5.085 0.065 0.000) 5.085 4.298 ( -2.986 1.779 0.000) 3.476 4.457 ( 4.984 10.204 0.000) 11.356 4.898 ( -5.652 -5.541 0.000) 7.915 4.983 ( 0.894 0.717 0.000) 1.145 5.053 ( -1.896 -0.698 0.000) 2.021 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.530 ( 15.012 3.286 0.000) 15.368 0.593 ( 14.315 -1.119 0.000) 14.359 0.932 ( 17.987 -4.570 0.000) 18.559 0.963 ( 6.222 0.765 0.000) 6.268 1.070 ( -0.158 1.499 0.000) 1.507 1.197 ( 4.308 1.059 0.000) 4.436 1.290 ( 7.855 -1.252 0.000) 7.954 1.449 ( -2.885 0.053 0.000) 2.886 1.470 ( 1.163 4.051 0.000) 4.215 1.514 ( 4.857 -0.119 0.000) 4.858 1.565 ( 0.493 3.185 0.000) 3.223 1.609 ( 1.164 -2.653 0.000) 2.897 1.674 ( 4.198 -0.102 0.000) 4.199 1.704 ( 4.808 0.836 0.000) 4.880 1.844 ( -1.008 0.172 0.000) 1.023 1.861 ( 1.854 -0.895 0.000) 2.059 1.888 ( 3.714 -2.934 0.000) 4.734 2.525 ( -1.146 -0.812 0.000) 1.405 2.620 ( 4.286 -0.061 0.000) 4.286 2.717 ( -1.351 -0.066 0.000) 1.352 2.805 ( 5.513 -0.329 0.000) 5.523 2.993 ( -1.265 0.306 0.000) 1.301 3.081 ( -2.943 -0.126 0.000) 2.945 3.156 ( 7.295 0.060 0.000) 7.295 3.469 ( -5.674 -0.222 0.000) 5.678 3.493 ( -0.014 0.364 0.000) 0.364 3.532 ( -8.096 0.495 0.000) 8.111 3.685 ( 1.302 2.392 0.000) 2.724 3.714 ( 0.156 -0.044 0.000) 0.162 3.813 ( -0.758 0.555 0.000) 0.939 4.147 ( 5.171 0.223 0.000) 5.176 4.232 ( -2.927 0.728 0.000) 3.016 4.497 ( 3.148 4.917 0.000) 5.838 4.792 ( -7.427 -2.366 0.000) 7.795 4.994 ( -0.442 1.219 0.000) 1.296 5.019 ( -0.979 -1.131 0.000) 1.496 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.781 ( 13.543 5.205 0.000) 14.509 0.838 ( 10.472 -0.968 0.000) 10.516 1.069 ( 1.314 0.634 0.000) 1.459 1.075 ( 5.410 0.997 0.000) 5.501 1.170 ( 6.468 0.889 0.000) 6.529 1.287 ( 4.157 -2.086 0.000) 4.651 1.395 ( -2.047 0.185 0.000) 2.056 1.428 ( 2.931 6.460 0.000) 7.093 1.454 ( 1.955 4.417 0.000) 4.831 1.520 ( -2.641 -2.544 0.000) 3.667 1.578 ( 1.995 -0.219 0.000) 2.007 1.667 ( 6.719 -4.748 0.000) 8.228 1.763 ( 0.250 -4.595 0.000) 4.601 1.812 ( 0.415 1.062 0.000) 1.140 1.866 ( 10.810 0.678 0.000) 10.831 1.928 ( 5.241 -2.463 0.000) 5.791 2.014 ( 5.909 -0.991 0.000) 5.991 2.518 ( 0.058 -0.643 0.000) 0.645 2.681 ( 1.520 -0.015 0.000) 1.520 2.705 ( 0.134 -0.084 0.000) 0.158 2.888 ( 2.118 -0.296 0.000) 2.138 2.966 ( -1.161 0.055 0.000) 1.162 3.048 ( -0.250 -0.096 0.000) 0.268 3.250 ( 2.845 0.070 0.000) 2.846 3.353 ( -9.261 -0.007 0.000) 9.261 3.358 ( -5.650 -0.135 0.000) 5.652 3.511 ( 1.821 0.257 0.000) 1.839 3.701 ( 1.665 0.487 0.000) 1.734 3.740 ( 0.836 0.278 0.000) 0.881 3.777 ( -1.585 1.787 0.000) 2.389 4.190 ( -1.294 0.115 0.000) 1.299 4.231 ( 3.696 0.318 0.000) 3.710 4.524 ( 1.845 3.301 0.000) 3.782 4.657 ( -7.463 -1.260 0.000) 7.568 4.951 ( -2.739 -0.380 0.000) 2.766 5.035 ( 1.469 0.544 0.000) 1.566 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.964 ( 2.844 0.498 0.000) 2.887 0.971 ( 9.010 6.177 0.000) 10.924 1.085 ( -0.741 -1.966 0.000) 2.101 1.182 ( 6.667 1.228 0.000) 6.780 1.204 ( -0.731 5.588 0.000) 5.636 1.317 ( 0.275 1.781 0.000) 1.802 1.397 ( 2.658 0.122 0.000) 2.661 1.428 ( 2.919 4.459 0.000) 5.329 1.481 ( -2.582 -2.684 0.000) 3.724 1.525 ( 3.825 -1.194 0.000) 4.007 1.590 ( 1.329 -1.431 0.000) 1.953 1.753 ( -2.436 -5.964 0.000) 6.442 1.786 ( -1.853 0.345 0.000) 1.885 1.910 ( 10.696 -4.748 0.000) 11.703 2.032 ( 3.178 -1.509 0.000) 3.518 2.068 ( 9.202 1.205 0.000) 9.280 2.097 ( 3.312 -0.899 0.000) 3.432 2.529 ( 0.773 -0.029 0.000) 0.774 2.663 ( -3.187 0.061 0.000) 3.188 2.729 ( 2.482 -0.002 0.000) 2.482 2.855 ( -5.373 -0.236 0.000) 5.378 2.959 ( 0.384 -0.203 0.000) 0.435 3.083 ( 3.889 0.043 0.000) 3.889 3.236 ( -2.749 0.149 0.000) 2.753 3.272 ( -3.343 0.044 0.000) 3.343 3.285 ( 1.580 0.005 0.000) 1.580 3.536 ( 0.312 0.050 0.000) 0.316 3.667 ( -5.443 0.828 0.000) 5.506 3.751 ( 2.977 -0.114 0.000) 2.979 3.803 ( 2.975 0.672 0.000) 3.050 4.173 ( -0.774 0.040 0.000) 0.775 4.281 ( 1.805 0.316 0.000) 1.833 4.516 ( -3.740 0.563 0.000) 3.782 4.552 ( -1.387 1.069 0.000) 1.752 4.906 ( -2.092 -0.477 0.000) 2.146 5.058 ( 1.177 0.649 0.000) 1.344 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.973 ( -1.030 0.268 0.000) 1.064 1.027 ( -0.079 5.233 0.000) 5.233 1.070 ( -0.875 -1.066 0.000) 1.379 1.181 ( 2.544 2.274 0.000) 3.412 1.281 ( 3.653 0.679 0.000) 3.715 1.300 ( -0.807 4.272 0.000) 4.347 1.446 ( -0.404 -1.165 0.000) 1.233 1.488 ( 4.136 -1.149 0.000) 4.293 1.490 ( 3.400 2.472 0.000) 4.203 1.541 ( -0.102 -4.309 0.000) 4.310 1.677 ( 3.160 0.775 0.000) 3.254 1.737 ( -0.537 -5.328 0.000) 5.354 1.742 ( -2.589 0.434 0.000) 2.625 2.027 ( -2.206 -1.120 0.000) 2.474 2.059 ( 2.783 -0.657 0.000) 2.859 2.184 ( 3.700 0.664 0.000) 3.759 2.191 ( 4.865 -1.752 0.000) 5.171 2.543 ( 0.725 0.413 0.000) 0.834 2.591 ( -3.513 0.058 0.000) 3.514 2.749 ( -4.713 -0.729 0.000) 4.769 2.789 ( 3.335 0.088 0.000) 3.336 2.973 ( 0.683 -0.185 0.000) 0.707 3.177 ( 5.407 0.262 0.000) 5.414 3.216 ( -0.020 0.393 0.000) 0.393 3.230 ( -1.259 0.088 0.000) 1.262 3.323 ( 2.500 -0.007 0.000) 2.500 3.516 ( -2.197 -0.077 0.000) 2.198 3.556 ( -5.501 0.223 0.000) 5.506 3.809 ( 2.689 -0.169 0.000) 2.694 3.856 ( 2.540 0.208 0.000) 2.549 4.155 ( -1.042 0.066 0.000) 1.044 4.300 ( 0.466 0.164 0.000) 0.494 4.434 ( -3.425 -0.109 0.000) 3.427 4.546 ( 0.215 1.131 0.000) 1.151 4.878 ( -1.078 -0.297 0.000) 1.118 5.072 ( 0.579 0.401 0.000) 0.704 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.956 ( 0.000 -0.000 0.000) 0.000 0.999 ( 0.000 -0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.240 ( -0.000 0.000 0.000) 0.000 1.248 ( 0.000 -0.000 0.000) 0.000 1.312 ( 0.000 -0.000 0.000) 0.000 1.444 ( 0.000 -0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 -0.000 0.000) 0.000 1.572 ( 0.000 -0.000 0.000) 0.000 1.682 ( 0.000 -0.000 0.000) 0.000 1.705 ( -0.000 -0.000 0.000) 0.000 1.771 ( 0.000 -0.000 0.000) 0.000 1.997 ( 0.000 -0.000 0.000) 0.000 2.081 ( 0.000 -0.000 0.000) 0.000 2.214 ( 0.000 -0.000 0.000) 0.000 2.246 ( 0.000 -0.000 0.000) 0.000 2.549 ( 0.000 -0.000 0.000) 0.000 2.554 ( 0.000 -0.000 0.000) 0.000 2.706 ( 0.000 -0.000 0.000) 0.000 2.825 ( 0.000 -0.000 0.000) 0.000 2.981 ( 0.000 -0.000 0.000) 0.000 3.216 ( 0.000 -0.000 0.000) 0.000 3.219 ( 0.000 -0.000 0.000) 0.000 3.241 ( 0.000 -0.000 0.000) 0.000 3.358 ( 0.000 -0.000 0.000) 0.000 3.483 ( 0.000 -0.000 0.000) 0.000 3.491 ( 0.000 -0.000 0.000) 0.000 3.838 ( 0.000 -0.000 0.000) 0.000 3.882 ( 0.000 -0.000 0.000) 0.000 4.142 ( 0.000 -0.000 0.000) 0.000 4.303 ( 0.000 -0.000 0.000) 0.000 4.401 ( 0.000 -0.000 0.000) 0.000 4.545 ( 0.000 -0.000 0.000) 0.000 4.869 ( 0.000 -0.000 0.000) 0.000 5.076 ( 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: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.549 ( 15.271 -0.000 0.000) 15.271 0.587 ( 14.399 -0.000 0.000) 14.399 0.906 ( 19.109 -0.000 0.000) 19.109 0.966 ( 6.235 -0.000 0.000) 6.235 1.078 ( -0.277 0.000 0.000) 0.277 1.203 ( 3.483 -0.000 0.000) 3.483 1.283 ( 8.981 -0.000 0.000) 8.981 1.449 ( -3.119 0.000 0.000) 3.119 1.494 ( 1.751 -0.000 0.000) 1.751 1.513 ( 3.972 -0.000 0.000) 3.972 1.585 ( 0.284 -0.000 0.000) 0.284 1.589 ( 1.108 -0.000 0.000) 1.108 1.673 ( 5.156 -0.000 0.000) 5.156 1.708 ( 3.454 -0.000 0.000) 3.454 1.845 ( -1.104 0.000 0.000) 1.104 1.860 ( -1.143 0.000 0.000) 1.143 1.869 ( 6.820 -0.000 0.000) 6.820 2.521 ( -1.077 0.000 0.000) 1.077 2.620 ( 4.292 -0.000 0.000) 4.292 2.716 ( -1.353 0.000 0.000) 1.353 2.803 ( 5.492 -0.000 0.000) 5.492 2.994 ( -1.335 0.000 0.000) 1.335 3.081 ( -2.931 0.000 0.000) 2.931 3.156 ( 7.296 -0.000 0.000) 7.296 3.468 ( -5.675 0.000 0.000) 5.675 3.495 ( -0.030 0.000 0.000) 0.030 3.535 ( -8.473 0.000 0.000) 8.473 3.697 ( -1.317 0.000 0.000) 1.317 3.713 ( 2.163 -0.000 0.000) 2.163 3.816 ( -0.474 0.000 0.000) 0.474 4.148 ( 5.188 -0.000 0.000) 5.188 4.236 ( -3.265 0.000 0.000) 3.265 4.525 ( 1.886 -0.000 0.000) 1.886 4.778 ( -6.710 0.000 0.000) 6.710 5.004 ( -2.940 0.000 0.000) 2.940 5.009 ( 1.531 -0.000 0.000) 1.531 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 ( 13.805 2.350 0.000) 14.004 0.832 ( 10.906 -0.324 0.000) 10.911 1.071 ( -0.207 0.071 0.000) 0.219 1.083 ( 6.019 0.489 0.000) 6.039 1.172 ( 8.709 -0.204 0.000) 8.712 1.268 ( 3.442 -1.192 0.000) 3.643 1.398 ( -1.834 0.244 0.000) 1.850 1.484 ( 6.645 1.906 0.000) 6.913 1.496 ( 1.708 5.264 0.000) 5.534 1.501 ( -2.798 -1.076 0.000) 2.998 1.577 ( -1.265 -1.351 0.000) 1.851 1.629 ( 6.721 -1.644 0.000) 6.919 1.720 ( -2.543 -3.217 0.000) 4.100 1.820 ( -1.197 0.406 0.000) 1.264 1.871 ( 12.296 0.208 0.000) 12.298 1.911 ( 5.674 -0.877 0.000) 5.741 2.007 ( 6.376 -0.351 0.000) 6.385 2.514 ( 0.291 -0.232 0.000) 0.372 2.681 ( 1.556 -0.005 0.000) 1.556 2.704 ( 0.149 -0.032 0.000) 0.152 2.886 ( 2.243 -0.098 0.000) 2.245 2.967 ( -1.290 0.020 0.000) 1.290 3.047 ( -0.204 -0.036 0.000) 0.207 3.250 ( 2.827 0.026 0.000) 2.827 3.353 ( -9.300 0.001 0.000) 9.300 3.358 ( -5.569 -0.050 0.000) 5.569 3.513 ( 1.720 0.094 0.000) 1.723 3.704 ( 1.591 0.157 0.000) 1.599 3.742 ( 0.231 0.063 0.000) 0.239 3.790 ( -1.474 0.680 0.000) 1.623 4.191 ( -1.426 0.042 0.000) 1.426 4.233 ( 3.704 0.113 0.000) 3.706 4.550 ( 1.212 1.509 0.000) 1.935 4.646 ( -7.183 -0.730 0.000) 7.220 4.948 ( -2.832 -0.128 0.000) 2.835 5.039 ( 1.564 0.189 0.000) 1.576 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.968 ( 3.150 0.315 0.000) 3.165 1.024 ( 8.676 4.135 0.000) 9.611 1.070 ( -0.637 -1.150 0.000) 1.314 1.193 ( 6.233 0.834 0.000) 6.288 1.245 ( -0.088 2.433 0.000) 2.435 1.327 ( 1.973 0.257 0.000) 1.990 1.399 ( 2.327 0.161 0.000) 2.333 1.458 ( -2.255 -1.750 0.000) 2.854 1.480 ( 1.193 5.690 0.000) 5.814 1.529 ( 0.317 1.947 0.000) 1.972 1.574 ( 3.458 -1.897 0.000) 3.944 1.686 ( -3.558 -7.101 0.000) 7.942 1.789 ( -1.890 0.199 0.000) 1.900 1.870 ( 12.112 -2.954 0.000) 12.467 2.021 ( 4.402 -0.794 0.000) 4.473 2.078 ( 8.977 0.666 0.000) 9.001 2.090 ( 2.748 -0.478 0.000) 2.789 2.529 ( 1.061 -0.004 0.000) 1.061 2.663 ( -3.177 0.034 0.000) 3.177 2.728 ( 2.536 -0.002 0.000) 2.536 2.853 ( -5.540 -0.152 0.000) 5.542 2.958 ( 0.347 -0.117 0.000) 0.366 3.083 ( 3.967 0.018 0.000) 3.967 3.237 ( -2.580 0.096 0.000) 2.582 3.273 ( -3.290 0.026 0.000) 3.290 3.285 ( 1.551 0.003 0.000) 1.551 3.536 ( 0.231 0.029 0.000) 0.232 3.674 ( -5.715 0.480 0.000) 5.735 3.750 ( 2.990 -0.084 0.000) 2.991 3.809 ( 2.595 0.388 0.000) 2.624 4.173 ( -0.756 0.023 0.000) 0.756 4.284 ( 1.742 0.176 0.000) 1.751 4.519 ( -5.379 0.161 0.000) 5.382 4.562 ( -0.053 0.793 0.000) 0.795 4.903 ( -2.026 -0.259 0.000) 2.042 5.063 ( 1.084 0.358 0.000) 1.142 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.977 ( -0.920 0.606 0.000) 1.101 1.057 ( -0.813 -1.311 0.000) 1.543 1.079 ( -0.827 4.857 0.000) 4.926 1.202 ( -0.441 1.922 0.000) 1.972 1.289 ( 3.600 0.758 0.000) 3.679 1.334 ( -1.321 2.403 0.000) 2.742 1.436 ( -0.258 -0.803 0.000) 0.843 1.476 ( 4.567 -1.010 0.000) 4.678 1.505 ( -1.277 -1.262 0.000) 1.796 1.521 ( 4.658 1.860 0.000) 5.016 1.660 ( -1.465 -4.530 0.000) 4.761 1.701 ( 5.974 -1.133 0.000) 6.080 1.745 ( -2.561 0.313 0.000) 2.580 2.007 ( 0.109 -2.296 0.000) 2.299 2.064 ( 1.734 1.087 0.000) 2.046 2.175 ( 5.461 -1.447 0.000) 5.650 2.190 ( 3.377 0.474 0.000) 3.410 2.546 ( 0.648 0.227 0.000) 0.686 2.591 ( -3.532 0.041 0.000) 3.532 2.743 ( -4.719 -0.538 0.000) 4.749 2.790 ( 3.332 0.062 0.000) 3.332 2.971 ( 0.752 -0.132 0.000) 0.763 3.179 ( 5.454 0.185 0.000) 5.458 3.220 ( -0.082 0.286 0.000) 0.298 3.231 ( -1.280 0.064 0.000) 1.281 3.323 ( 2.519 -0.007 0.000) 2.519 3.516 ( -2.218 -0.056 0.000) 2.219 3.558 ( -5.769 0.163 0.000) 5.771 3.808 ( 2.714 -0.119 0.000) 2.717 3.858 ( 2.406 0.152 0.000) 2.411 4.155 ( -1.054 0.049 0.000) 1.055 4.301 ( 0.369 0.106 0.000) 0.384 4.433 ( -3.333 -0.064 0.000) 3.333 4.556 ( -0.286 0.822 0.000) 0.871 4.876 ( -0.950 -0.210 0.000) 0.973 5.075 ( 0.404 0.287 0.000) 0.495 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.962 ( 0.331 1.242 0.000) 1.286 1.012 ( -2.435 2.418 0.000) 3.432 1.057 ( -0.019 -1.707 0.000) 1.708 1.217 ( 0.569 -3.313 0.000) 3.362 1.259 ( -4.849 0.979 0.000) 4.947 1.315 ( -0.251 0.577 0.000) 0.629 1.445 ( 0.927 0.352 0.000) 0.991 1.494 ( -0.924 -1.453 0.000) 1.722 1.545 ( 0.649 -0.550 0.000) 0.850 1.591 ( 2.978 2.869 0.000) 4.135 1.667 ( 0.299 -1.957 0.000) 1.980 1.706 ( -0.458 0.115 0.000) 0.472 1.775 ( 1.240 0.273 0.000) 1.269 1.999 ( 0.498 0.462 0.000) 0.679 2.082 ( 0.559 0.083 0.000) 0.565 2.214 ( -0.336 -0.000 0.000) 0.336 2.247 ( 1.021 0.087 0.000) 1.025 2.547 ( -0.457 -0.351 0.000) 0.576 2.554 ( -0.037 -0.002 0.000) 0.037 2.707 ( 0.671 0.108 0.000) 0.679 2.825 ( -0.072 -0.007 0.000) 0.073 2.981 ( 0.111 0.010 0.000) 0.111 3.216 ( -0.288 -0.009 0.000) 0.288 3.219 ( -0.057 -0.001 0.000) 0.057 3.241 ( -0.280 0.012 0.000) 0.280 3.358 ( -0.030 -0.004 0.000) 0.030 3.483 ( 0.097 0.002 0.000) 0.097 3.491 ( 0.034 -0.001 0.000) 0.034 3.838 ( 0.129 0.009 0.000) 0.129 3.882 ( -0.088 0.003 0.000) 0.088 4.142 ( -0.046 0.002 0.000) 0.046 4.303 ( -0.079 -0.021 0.000) 0.082 4.401 ( 0.024 0.015 0.000) 0.029 4.545 ( -0.599 0.003 0.000) 0.599 4.869 ( 0.160 0.000 0.000) 0.160 5.076 ( -0.215 0.000 0.000) 0.215 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.972 ( 0.459 0.135 0.000) 0.478 0.981 ( -2.028 -3.763 0.000) 4.274 1.077 ( 1.914 0.454 0.000) 1.967 1.155 ( -4.936 -3.017 0.000) 5.785 1.256 ( 0.785 -4.051 0.000) 4.127 1.276 ( -3.918 -0.334 0.000) 3.932 1.459 ( -0.013 1.405 0.000) 1.406 1.469 ( -3.239 -1.640 0.000) 3.631 1.498 ( -3.082 0.800 0.000) 3.184 1.591 ( 0.700 5.593 0.000) 5.636 1.662 ( -3.434 -1.829 0.000) 3.891 1.737 ( 2.588 -0.434 0.000) 2.625 1.781 ( 1.761 2.915 0.000) 3.406 2.032 ( 2.496 0.518 0.000) 2.549 2.076 ( -1.581 1.921 0.000) 2.487 2.177 ( -4.092 -0.684 0.000) 4.149 2.209 ( -4.276 1.693 0.000) 4.599 2.538 ( -0.667 -0.551 0.000) 0.865 2.590 ( 3.492 -0.062 0.000) 3.492 2.756 ( 4.651 0.720 0.000) 4.707 2.788 ( -3.335 -0.091 0.000) 3.336 2.975 ( -0.606 0.191 0.000) 0.636 3.174 ( -5.377 -0.273 0.000) 5.384 3.212 ( -0.036 -0.395 0.000) 0.396 3.229 ( 1.235 -0.088 0.000) 1.238 3.323 ( -2.478 0.005 0.000) 2.478 3.517 ( 2.172 0.078 0.000) 2.173 3.554 ( 5.193 -0.224 0.000) 5.198 3.811 ( -2.663 0.178 0.000) 2.669 3.854 ( -2.700 -0.209 0.000) 2.708 4.154 ( 1.028 -0.065 0.000) 1.030 4.298 ( -0.575 -0.184 0.000) 0.603 4.436 ( 3.551 0.136 0.000) 3.554 4.535 ( -0.814 -1.143 0.000) 1.403 4.881 ( 1.238 0.309 0.000) 1.276 5.068 ( -0.793 -0.413 0.000) 0.894 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.907 ( -9.067 -6.481 0.000) 11.145 0.959 ( -2.361 -0.532 0.000) 2.420 1.107 ( 0.793 2.261 0.000) 2.396 1.141 ( 0.241 -6.511 0.000) 6.516 1.170 ( -7.327 -1.171 0.000) 7.420 1.292 ( 1.044 -3.183 0.000) 3.350 1.394 ( -4.563 -2.456 0.000) 5.182 1.396 ( -2.816 -0.055 0.000) 2.816 1.509 ( 2.851 2.811 0.000) 4.004 1.543 ( -6.328 1.727 0.000) 6.560 1.609 ( 0.959 2.726 0.000) 2.890 1.782 ( 1.834 -0.391 0.000) 1.875 1.799 ( 0.464 3.064 0.000) 3.099 1.960 ( -8.498 5.172 0.000) 9.948 2.050 ( -1.629 1.965 0.000) 2.552 2.055 ( -9.562 -1.487 0.000) 9.677 2.107 ( -4.264 1.158 0.000) 4.419 2.530 ( -0.352 0.074 0.000) 0.360 2.662 ( 3.203 -0.072 0.000) 3.204 2.729 ( -2.409 0.001 0.000) 2.409 2.858 ( 5.151 0.226 0.000) 5.156 2.961 ( -0.437 0.235 0.000) 0.496 3.082 ( -3.766 -0.069 0.000) 3.767 3.234 ( 2.984 -0.145 0.000) 2.987 3.272 ( 3.416 -0.049 0.000) 3.416 3.285 ( -1.618 -0.006 0.000) 1.618 3.535 ( -0.423 -0.057 0.000) 0.427 3.658 ( 5.076 -0.963 0.000) 5.167 3.752 ( -3.032 0.097 0.000) 3.033 3.796 ( -3.470 -0.779 0.000) 3.556 4.172 ( 0.798 -0.047 0.000) 0.799 4.278 ( -1.892 -0.383 0.000) 1.930 4.507 ( 0.665 -1.241 0.000) 1.408 4.544 ( 4.072 -0.611 0.000) 4.117 4.912 ( 2.210 0.606 0.000) 2.291 5.050 ( -1.329 -0.804 0.000) 1.553 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.728 ( -12.548 -5.192 0.000) 13.580 0.851 ( -9.641 1.598 0.000) 9.773 1.052 ( -4.653 -2.354 0.000) 5.214 1.070 ( -3.768 -0.174 0.000) 3.772 1.148 ( -3.853 -3.738 0.000) 5.369 1.291 ( -3.924 -1.938 0.000) 4.377 1.379 ( 0.472 -4.054 0.000) 4.081 1.396 ( 2.401 0.402 0.000) 2.435 1.417 ( -5.018 -1.554 0.000) 5.254 1.549 ( 2.487 3.019 0.000) 3.911 1.590 ( -3.553 1.980 0.000) 4.068 1.710 ( -6.547 3.465 0.000) 7.407 1.800 ( -2.793 -1.334 0.000) 3.095 1.805 ( -3.945 3.795 0.000) 5.474 1.857 ( -8.709 -1.205 0.000) 8.792 1.957 ( -4.859 3.298 0.000) 5.873 2.026 ( -4.993 1.423 0.000) 5.192 2.526 ( 0.321 0.898 0.000) 0.953 2.681 ( -1.457 0.024 0.000) 1.457 2.706 ( -0.107 0.108 0.000) 0.152 2.892 ( -1.830 0.485 0.000) 1.893 2.966 ( 0.937 -0.077 0.000) 0.940 3.049 ( 0.316 0.123 0.000) 0.339 3.249 ( -2.874 -0.092 0.000) 2.875 3.353 ( 9.205 0.034 0.000) 9.205 3.360 ( 5.788 0.184 0.000) 5.791 3.508 ( -1.998 -0.353 0.000) 2.029 3.694 ( -2.072 -0.978 0.000) 2.291 3.735 ( -2.678 -1.070 0.000) 2.884 3.758 ( 2.723 -1.672 0.000) 3.195 4.188 ( 1.069 -0.155 0.000) 1.080 4.227 ( -3.694 -0.460 0.000) 3.722 4.489 ( -2.774 -3.660 0.000) 4.592 4.669 ( 7.934 1.074 0.000) 8.007 4.956 ( 2.571 0.614 0.000) 2.643 5.028 ( -1.294 -0.836 0.000) 1.541 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.499 ( -13.231 -2.097 0.000) 13.397 0.609 ( -14.103 2.102 0.000) 14.259 0.952 ( -6.215 -1.346 0.000) 6.359 0.981 ( -15.198 4.482 0.000) 15.845 1.049 ( -0.163 -2.768 0.000) 2.772 1.184 ( -5.420 -1.497 0.000) 5.623 1.304 ( -5.722 1.534 0.000) 5.924 1.426 ( -0.689 -4.569 0.000) 4.621 1.450 ( 2.109 0.209 0.000) 2.119 1.515 ( -6.830 -0.034 0.000) 6.830 1.531 ( -0.553 -3.217 0.000) 3.264 1.632 ( -2.379 1.488 0.000) 2.806 1.675 ( -1.919 0.172 0.000) 1.926 1.694 ( -6.986 -0.812 0.000) 7.033 1.842 ( 0.807 -0.333 0.000) 0.873 1.877 ( -2.415 2.075 0.000) 3.184 1.920 ( -3.279 3.311 0.000) 4.660 2.536 ( 1.315 1.359 0.000) 1.891 2.621 ( -4.269 0.111 0.000) 4.270 2.718 ( 1.344 0.111 0.000) 1.349 2.810 ( -5.575 0.706 0.000) 5.619 2.988 ( 1.072 -0.533 0.000) 1.197 3.083 ( 2.973 0.197 0.000) 2.980 3.155 ( -7.292 -0.100 0.000) 7.293 3.472 ( 5.577 0.354 0.000) 5.588 3.488 ( 0.061 -0.613 0.000) 0.616 3.524 ( 6.547 -1.104 0.000) 6.639 3.651 ( -3.793 -4.276 0.000) 5.716 3.713 ( 1.249 -0.344 0.000) 1.295 3.807 ( 1.397 -0.588 0.000) 1.516 4.144 ( -5.123 -0.391 0.000) 5.138 4.221 ( 1.794 -1.447 0.000) 2.305 4.442 ( -4.766 -5.600 0.000) 7.354 4.817 ( 8.483 2.448 0.000) 8.829 4.982 ( -0.473 -1.155 0.000) 1.248 5.029 ( 1.931 1.009 0.000) 2.179 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.266 ( -10.582 3.663 0.000) 11.198 0.320 ( -15.089 2.343 0.000) 15.270 0.587 ( -20.613 10.441 0.000) 23.107 0.856 ( -4.134 -1.095 0.000) 4.276 1.062 ( -0.171 -1.477 0.000) 1.487 1.124 ( -2.102 -0.837 0.000) 2.262 1.196 ( -4.229 2.378 0.000) 4.852 1.344 ( -7.279 -4.251 0.000) 8.429 1.404 ( -3.526 -3.100 0.000) 4.695 1.512 ( 2.183 0.771 0.000) 2.315 1.535 ( -1.317 -2.225 0.000) 2.586 1.581 ( -2.292 1.605 0.000) 2.798 1.600 ( -2.850 -5.233 0.000) 5.959 1.687 ( 1.743 1.843 0.000) 2.536 1.824 ( -0.946 3.328 0.000) 3.460 1.857 ( 0.562 -0.536 0.000) 0.777 1.919 ( 3.917 2.144 0.000) 4.465 2.542 ( -3.451 0.086 0.000) 3.452 2.556 ( 1.232 1.164 0.000) 1.695 2.710 ( -4.004 0.116 0.000) 4.005 2.756 ( 2.837 0.090 0.000) 2.838 2.997 ( -8.315 -0.139 0.000) 8.316 3.008 ( 0.330 -0.685 0.000) 0.761 3.141 ( 2.749 0.255 0.000) 2.761 3.501 ( 0.753 -0.775 0.000) 1.080 3.501 ( -13.822 -15.653 0.000) 20.882 3.560 ( 3.376 0.485 0.000) 3.411 3.644 ( 0.918 -0.423 0.000) 1.011 3.794 ( 6.153 1.063 0.000) 6.244 3.824 ( 0.869 0.487 0.000) 0.996 4.046 ( -4.999 -0.170 0.000) 5.002 4.243 ( -4.852 -9.260 0.000) 10.454 4.364 ( -5.441 -4.745 0.000) 7.219 4.959 ( 8.815 5.155 0.000) 10.211 4.972 ( -0.846 -1.482 0.000) 1.706 5.064 ( 1.875 1.438 0.000) 2.363 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.066 ( -0.000 6.604 0.000) 6.604 0.140 ( -0.000 13.896 0.000) 13.896 0.196 ( -0.000 19.498 0.000) 19.498 0.820 ( 0.000 -0.722 0.000) 0.722 1.057 ( -0.000 0.008 0.000) 0.008 1.102 ( -0.000 0.560 0.000) 0.560 1.147 ( -0.000 0.669 0.000) 0.669 1.302 ( 0.000 -4.812 0.000) 4.812 1.364 ( 0.000 -1.353 0.000) 1.353 1.521 ( 0.000 -1.133 0.000) 1.133 1.530 ( -0.000 0.807 0.000) 0.807 1.554 ( -0.000 0.753 0.000) 0.753 1.623 ( 0.000 -5.666 0.000) 5.666 1.697 ( -0.000 1.517 0.000) 1.517 1.805 ( -0.000 3.433 0.000) 3.433 1.866 ( 0.000 -0.467 0.000) 0.467 2.198 ( 0.000 -2.798 0.000) 2.798 2.507 ( -0.000 0.047 0.000) 0.047 2.560 ( 0.000 -0.046 0.000) 0.046 2.675 ( -0.000 0.037 0.000) 0.037 2.809 ( -0.000 0.160 0.000) 0.160 2.810 ( -0.000 0.155 0.000) 0.155 2.884 ( 0.000 -0.156 0.000) 0.156 3.017 ( 0.000 -0.598 0.000) 0.598 3.168 ( -0.000 0.223 0.000) 0.223 3.512 ( 0.000 -0.600 0.000) 0.600 3.590 ( -0.000 0.378 0.000) 0.378 3.655 ( 0.000 -0.062 0.000) 0.062 3.822 ( -0.000 0.505 0.000) 0.505 3.923 ( 0.000 -1.222 0.000) 1.222 3.986 ( -0.000 0.069 0.000) 0.069 4.013 ( -0.000 0.071 0.000) 0.071 4.340 ( -0.000 0.090 0.000) 0.090 4.970 ( 0.000 -1.183 0.000) 1.183 5.076 ( -0.000 1.176 0.000) 1.176 5.103 ( -0.000 0.006 0.000) 0.006 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.970 ( 3.246 -0.000 0.000) 3.246 1.046 ( 8.484 -0.000 0.000) 8.484 1.064 ( -0.581 0.000 0.000) 0.581 1.197 ( 6.093 -0.000 0.000) 6.093 1.255 ( 0.180 -0.000 0.000) 0.180 1.327 ( 3.105 -0.000 0.000) 3.105 1.400 ( 2.114 -0.000 0.000) 2.114 1.449 ( -2.067 0.000 0.000) 2.067 1.529 ( 0.002 -0.000 0.000) 0.002 1.533 ( -1.560 0.000 0.000) 1.560 1.565 ( 4.793 -0.000 0.000) 4.793 1.637 ( -3.779 0.000 0.000) 3.779 1.790 ( -1.907 0.000 0.000) 1.907 1.855 ( 12.543 -0.000 0.000) 12.543 2.017 ( 4.846 -0.000 0.000) 4.846 2.081 ( 8.901 -0.000 0.000) 8.901 2.088 ( 2.577 -0.000 0.000) 2.577 2.529 ( 1.162 -0.000 0.000) 1.162 2.663 ( -3.173 0.000 0.000) 3.173 2.728 ( 2.557 -0.000 0.000) 2.557 2.853 ( -5.603 0.000 0.000) 5.603 2.957 ( 0.333 -0.000 0.000) 0.333 3.083 ( 3.993 -0.000 0.000) 3.993 3.237 ( -2.518 0.000 0.000) 2.518 3.273 ( -3.271 0.000 0.000) 3.271 3.285 ( 1.540 -0.000 0.000) 1.540 3.537 ( 0.201 -0.000 0.000) 0.201 3.676 ( -5.820 0.000 0.000) 5.820 3.749 ( 3.010 -0.000 0.000) 3.010 3.811 ( 2.453 -0.000 0.000) 2.453 4.173 ( -0.749 0.000 0.000) 0.749 4.285 ( 1.719 -0.000 0.000) 1.719 4.520 ( -5.779 0.000 0.000) 5.779 4.566 ( 0.232 -0.000 0.000) 0.232 4.901 ( -2.004 0.000 0.000) 2.004 5.065 ( 1.053 -0.000 0.000) 1.053 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.983 ( -0.407 0.393 0.000) 0.565 1.047 ( -1.320 -0.674 0.000) 1.482 1.115 ( -0.482 2.024 0.000) 2.081 1.217 ( -2.737 0.901 0.000) 2.882 1.295 ( 3.632 0.344 0.000) 3.648 1.348 ( -1.967 0.545 0.000) 2.041 1.431 ( 0.094 -0.302 0.000) 0.316 1.469 ( 4.570 -0.401 0.000) 4.588 1.500 ( -1.372 0.496 0.000) 1.459 1.532 ( 2.337 -0.217 0.000) 2.347 1.624 ( 1.628 -1.683 0.000) 2.342 1.694 ( 6.552 -0.499 0.000) 6.571 1.748 ( -2.535 0.113 0.000) 2.538 1.990 ( 1.270 -0.965 0.000) 1.595 2.073 ( 1.302 0.554 0.000) 1.415 2.164 ( 5.916 -0.604 0.000) 5.946 2.193 ( 3.198 0.171 0.000) 3.202 2.548 ( 0.550 0.069 0.000) 0.554 2.591 ( -3.543 0.015 0.000) 3.543 2.739 ( -4.700 -0.198 0.000) 4.704 2.790 ( 3.329 0.022 0.000) 3.329 2.971 ( 0.794 -0.047 0.000) 0.795 3.180 ( 5.489 0.066 0.000) 5.490 3.222 ( -0.124 0.104 0.000) 0.162 3.231 ( -1.292 0.024 0.000) 1.292 3.323 ( 2.530 -0.003 0.000) 2.530 3.515 ( -2.231 -0.020 0.000) 2.231 3.559 ( -5.923 0.060 0.000) 5.924 3.807 ( 2.731 -0.043 0.000) 2.732 3.859 ( 2.330 0.056 0.000) 2.331 4.156 ( -1.060 0.018 0.000) 1.060 4.302 ( 0.311 0.036 0.000) 0.313 4.433 ( -3.284 -0.020 0.000) 3.284 4.562 ( -0.570 0.300 0.000) 0.644 4.874 ( -0.880 -0.076 0.000) 0.883 5.077 ( 0.306 0.104 0.000) 0.324 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.980 ( 0.732 2.208 0.000) 2.326 1.035 ( -0.177 -2.637 0.000) 2.643 1.043 ( -4.171 3.513 0.000) 5.453 1.180 ( -2.384 -3.847 0.000) 4.526 1.266 ( -4.895 0.480 0.000) 4.919 1.321 ( -0.499 0.533 0.000) 0.730 1.450 ( 1.704 0.422 0.000) 1.756 1.482 ( -0.967 -0.890 0.000) 1.314 1.538 ( 1.045 -0.608 0.000) 1.209 1.607 ( 4.375 -0.198 0.000) 4.379 1.666 ( 1.524 2.158 0.000) 2.642 1.707 ( -0.765 0.111 0.000) 0.773 1.768 ( 0.641 -1.683 0.000) 1.801 2.007 ( 1.965 1.091 0.000) 2.248 2.081 ( 0.314 -0.287 0.000) 0.426 2.214 ( -0.582 -0.000 0.000) 0.582 2.248 ( 1.827 0.115 0.000) 1.831 2.544 ( -0.797 -0.352 0.000) 0.871 2.554 ( -0.064 -0.002 0.000) 0.064 2.708 ( 1.144 0.104 0.000) 1.149 2.825 ( -0.125 -0.007 0.000) 0.125 2.981 ( 0.191 0.010 0.000) 0.192 3.216 ( -0.498 -0.008 0.000) 0.498 3.219 ( -0.100 -0.001 0.000) 0.100 3.241 ( -0.485 0.012 0.000) 0.485 3.358 ( -0.051 -0.004 0.000) 0.051 3.483 ( 0.167 0.002 0.000) 0.167 3.491 ( 0.059 -0.001 0.000) 0.059 3.838 ( 0.224 0.009 0.000) 0.224 3.883 ( -0.153 0.003 0.000) 0.153 4.142 ( -0.079 0.002 0.000) 0.079 4.303 ( -0.137 -0.021 0.000) 0.138 4.401 ( 0.042 0.015 0.000) 0.045 4.545 ( -1.038 0.003 0.000) 1.038 4.869 ( 0.277 0.000 0.000) 0.277 5.076 ( -0.372 0.000 0.000) 0.372 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.954 ( -4.936 -1.662 0.000) 5.208 0.975 ( -0.615 0.315 0.000) 0.691 1.079 ( 3.604 -0.014 0.000) 3.604 1.121 ( -5.144 -3.623 0.000) 6.292 1.225 ( 0.180 -2.048 0.000) 2.056 1.275 ( -4.303 -0.060 0.000) 4.304 1.457 ( -2.850 -0.903 0.000) 2.989 1.473 ( -1.227 1.414 0.000) 1.873 1.503 ( -1.328 0.158 0.000) 1.337 1.644 ( -2.123 -0.467 0.000) 2.174 1.650 ( 0.034 4.775 0.000) 4.775 1.733 ( 2.546 -0.313 0.000) 2.566 1.789 ( 1.928 -1.143 0.000) 2.242 2.045 ( 2.460 2.078 0.000) 3.220 2.089 ( -0.348 0.647 0.000) 0.734 2.171 ( -4.451 -0.514 0.000) 4.481 2.224 ( -3.830 1.294 0.000) 4.042 2.533 ( -0.482 -0.511 0.000) 0.702 2.589 ( 3.473 -0.047 0.000) 3.473 2.763 ( 4.556 0.520 0.000) 4.586 2.788 ( -3.332 -0.068 0.000) 3.333 2.977 ( -0.544 0.143 0.000) 0.563 3.171 ( -5.374 -0.208 0.000) 5.378 3.209 ( -0.068 -0.289 0.000) 0.297 3.229 ( 1.216 -0.064 0.000) 1.217 3.323 ( -2.457 0.002 0.000) 2.457 3.518 ( 2.151 0.058 0.000) 2.151 3.552 ( 4.927 -0.165 0.000) 4.930 3.813 ( -2.642 0.137 0.000) 2.646 3.852 ( -2.844 -0.156 0.000) 2.849 4.153 ( 1.016 -0.047 0.000) 1.017 4.296 ( -0.666 -0.146 0.000) 0.682 4.437 ( 3.688 0.119 0.000) 3.690 4.524 ( -1.364 -0.848 0.000) 1.606 4.884 ( 1.389 0.235 0.000) 1.408 5.064 ( -0.991 -0.310 0.000) 1.038 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.846 ( -8.771 -5.418 0.000) 10.310 0.954 ( -1.834 -0.437 0.000) 1.885 1.082 ( -1.155 -5.238 0.000) 5.363 1.128 ( 0.716 1.947 0.000) 2.074 1.159 ( -7.969 -0.834 0.000) 8.012 1.259 ( 1.662 -3.147 0.000) 3.559 1.377 ( -5.472 -1.089 0.000) 5.580 1.396 ( -2.795 -0.014 0.000) 2.795 1.534 ( 3.034 2.281 0.000) 3.796 1.554 ( -6.282 0.474 0.000) 6.300 1.645 ( 1.210 4.210 0.000) 4.381 1.779 ( 1.877 -0.318 0.000) 1.904 1.815 ( -0.680 0.375 0.000) 0.777 2.008 ( -6.787 4.219 0.000) 7.991 2.040 ( -10.004 -1.389 0.000) 10.100 2.069 ( -0.459 1.803 0.000) 1.861 2.119 ( -5.259 1.158 0.000) 5.385 2.530 ( 0.104 0.107 0.000) 0.150 2.661 ( 3.221 -0.064 0.000) 3.221 2.729 ( -2.338 -0.001 0.000) 2.338 2.860 ( 4.940 0.150 0.000) 4.942 2.964 ( -0.492 0.203 0.000) 0.532 3.082 ( -3.622 -0.077 0.000) 3.623 3.233 ( 3.220 -0.101 0.000) 3.222 3.271 ( 3.489 -0.041 0.000) 3.489 3.285 ( -1.655 -0.005 0.000) 1.655 3.535 ( -0.534 -0.048 0.000) 0.537 3.649 ( 4.680 -0.850 0.000) 4.757 3.753 ( -3.150 0.067 0.000) 3.150 3.788 ( -3.926 -0.683 0.000) 3.985 4.172 ( 0.822 -0.041 0.000) 0.823 4.274 ( -1.980 -0.346 0.000) 2.010 4.493 ( -1.556 -1.403 0.000) 2.095 4.540 ( 5.933 -0.171 0.000) 5.935 4.918 ( 2.373 0.589 0.000) 2.445 5.043 ( -1.527 -0.760 0.000) 1.706 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.684 ( -10.470 -3.346 0.000) 10.991 0.870 ( -8.456 2.186 0.000) 8.734 1.025 ( -5.313 -3.024 0.000) 6.114 1.069 ( -5.325 -0.097 0.000) 5.326 1.096 ( -1.897 -6.528 0.000) 6.798 1.266 ( -4.762 -2.234 0.000) 5.260 1.333 ( 1.537 -4.757 0.000) 4.999 1.403 ( 2.852 0.890 0.000) 2.987 1.428 ( -5.813 2.459 0.000) 6.312 1.578 ( 2.441 2.750 0.000) 3.677 1.615 ( -3.917 3.005 0.000) 4.937 1.734 ( -6.370 1.501 0.000) 6.544 1.788 ( -5.463 -1.086 0.000) 5.570 1.839 ( -7.277 2.976 0.000) 7.862 1.843 ( -6.494 -1.656 0.000) 6.702 1.990 ( -5.038 3.063 0.000) 5.896 2.041 ( -3.869 1.471 0.000) 4.139 2.535 ( 0.717 0.918 0.000) 1.164 2.681 ( -1.382 0.028 0.000) 1.382 2.707 ( -0.077 0.101 0.000) 0.127 2.897 ( -1.365 0.604 0.000) 1.493 2.965 ( 0.678 -0.080 0.000) 0.682 3.050 ( 0.367 0.107 0.000) 0.383 3.248 ( -2.905 -0.087 0.000) 2.906 3.353 ( 9.175 0.072 0.000) 9.175 3.362 ( 5.946 0.183 0.000) 5.949 3.505 ( -2.206 -0.355 0.000) 2.235 3.679 ( -3.566 -1.948 0.000) 4.063 3.720 ( -3.092 -1.558 0.000) 3.462 3.748 ( 3.127 -0.511 0.000) 3.168 4.187 ( 0.816 -0.152 0.000) 0.830 4.222 ( -3.712 -0.492 0.000) 3.744 4.454 ( -3.487 -3.115 0.000) 4.676 4.678 ( 8.348 0.759 0.000) 8.382 4.963 ( 2.374 0.816 0.000) 2.510 5.019 ( -1.088 -1.034 0.000) 1.501 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.498 ( -9.274 1.944 0.000) 9.476 0.634 ( -13.879 2.784 0.000) 14.156 0.937 ( -6.253 -1.554 0.000) 6.443 1.008 ( -11.330 0.381 0.000) 11.336 1.017 ( -0.586 -3.590 0.000) 3.637 1.168 ( -5.236 -1.651 0.000) 5.490 1.320 ( -4.544 1.519 0.000) 4.791 1.383 ( -0.008 -3.661 0.000) 3.661 1.454 ( 0.758 0.676 0.000) 1.015 1.511 ( -2.577 -0.609 0.000) 2.648 1.513 ( -8.523 -0.366 0.000) 8.531 1.630 ( -5.738 -1.717 0.000) 5.989 1.677 ( 0.404 0.168 0.000) 0.438 1.696 ( -6.614 1.218 0.000) 6.725 1.838 ( 0.682 -0.436 0.000) 0.809 1.898 ( -2.845 1.991 0.000) 3.473 1.951 ( -3.535 2.832 0.000) 4.529 2.550 ( 1.508 1.506 0.000) 2.131 2.622 ( -4.244 0.135 0.000) 4.246 2.719 ( 1.336 0.124 0.000) 1.342 2.819 ( -5.669 1.077 0.000) 5.770 2.983 ( 0.807 -0.622 0.000) 1.019 3.085 ( 3.018 0.192 0.000) 3.024 3.154 ( -7.289 -0.109 0.000) 7.290 3.475 ( 4.128 0.136 0.000) 4.130 3.482 ( 1.434 -0.455 0.000) 1.504 3.509 ( 1.964 -2.179 0.000) 2.934 3.604 ( -2.999 -4.866 0.000) 5.716 3.708 ( 1.701 -0.520 0.000) 1.779 3.802 ( 1.997 -0.289 0.000) 2.018 4.140 ( -5.058 -0.459 0.000) 5.079 4.204 ( -0.033 -1.841 0.000) 1.841 4.394 ( -4.660 -3.893 0.000) 6.072 4.838 ( 9.116 1.760 0.000) 9.284 4.971 ( -1.121 -0.978 0.000) 1.488 5.038 ( 2.633 0.818 0.000) 2.757 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.337 ( -3.905 9.984 0.000) 10.720 0.348 ( -14.258 3.283 0.000) 14.631 0.689 ( -17.035 9.548 0.000) 19.529 0.842 ( -4.146 -1.662 0.000) 4.467 1.042 ( 0.982 -2.562 0.000) 2.744 1.118 ( -1.073 -0.258 0.000) 1.103 1.221 ( -4.665 2.561 0.000) 5.322 1.300 ( -9.067 -4.152 0.000) 9.972 1.371 ( -2.776 -3.423 0.000) 4.407 1.507 ( -0.898 -3.361 0.000) 3.479 1.518 ( 2.076 0.506 0.000) 2.137 1.544 ( -3.690 -5.648 0.000) 6.747 1.598 ( -2.982 1.716 0.000) 3.441 1.705 ( 1.937 1.729 0.000) 2.596 1.851 ( 0.470 -0.587 0.000) 0.752 1.857 ( -0.543 3.082 0.000) 3.129 1.936 ( 4.551 0.985 0.000) 4.656 2.543 ( -3.468 0.122 0.000) 3.470 2.569 ( 0.896 1.397 0.000) 1.659 2.712 ( -4.288 0.214 0.000) 4.293 2.757 ( 2.855 0.119 0.000) 2.858 2.994 ( -6.151 -0.395 0.000) 6.163 3.000 ( -1.993 -0.734 0.000) 2.124 3.144 ( 2.818 0.338 0.000) 2.838 3.341 ( -22.410 -15.295 0.000) 27.132 3.491 ( 0.662 -1.045 0.000) 1.237 3.565 ( 3.422 0.619 0.000) 3.478 3.641 ( 1.425 -0.275 0.000) 1.452 3.798 ( 6.240 -0.165 0.000) 6.243 3.828 ( 1.098 0.406 0.000) 1.171 4.044 ( -4.837 -0.214 0.000) 4.842 4.158 ( -8.576 -6.671 0.000) 10.865 4.343 ( -1.097 -0.728 0.000) 1.316 4.956 ( -0.898 -1.540 0.000) 1.783 4.996 ( 8.677 2.596 0.000) 9.057 5.079 ( 1.974 1.494 0.000) 2.476 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.131 ( -0.000 6.294 0.000) 6.294 0.274 ( -0.000 12.960 0.000) 12.960 0.386 ( -0.000 18.406 0.000) 18.406 0.809 ( 0.000 -1.402 0.000) 1.402 1.057 ( -0.000 0.013 0.000) 0.013 1.110 ( -0.000 1.035 0.000) 1.035 1.157 ( -0.000 1.360 0.000) 1.360 1.241 ( 0.000 -7.001 0.000) 7.001 1.345 ( 0.000 -2.323 0.000) 2.323 1.505 ( 0.000 -2.000 0.000) 2.000 1.537 ( -0.000 0.486 0.000) 0.486 1.556 ( 0.000 -7.494 0.000) 7.494 1.563 ( -0.000 1.101 0.000) 1.101 1.716 ( -0.000 2.070 0.000) 2.070 1.840 ( -0.000 3.327 0.000) 3.327 1.860 ( 0.000 -0.696 0.000) 0.696 2.158 ( 0.000 -5.106 0.000) 5.106 2.507 ( -0.000 0.083 0.000) 0.083 2.560 ( 0.000 -0.077 0.000) 0.077 2.676 ( -0.000 0.143 0.000) 0.143 2.811 ( -0.000 0.276 0.000) 0.276 2.812 ( -0.000 0.266 0.000) 0.266 2.881 ( 0.000 -0.266 0.000) 0.266 3.008 ( 0.000 -1.045 0.000) 1.045 3.171 ( -0.000 0.389 0.000) 0.389 3.504 ( 0.000 -1.028 0.000) 1.028 3.595 ( -0.000 0.616 0.000) 0.616 3.654 ( 0.000 -0.127 0.000) 0.127 3.829 ( -0.000 0.852 0.000) 0.852 3.906 ( 0.000 -2.145 0.000) 2.145 3.987 ( -0.000 0.119 0.000) 0.119 4.014 ( -0.000 0.123 0.000) 0.123 4.342 ( -0.000 0.158 0.000) 0.158 4.955 ( 0.000 -1.618 0.000) 1.618 5.091 ( -0.000 1.620 0.000) 1.620 5.103 ( -0.000 0.012 0.000) 0.012 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 2.547 -0.000 0.000) 2.547 1.012 ( -1.898 0.000 0.000) 1.898 1.066 ( -4.759 0.000 0.000) 4.759 1.155 ( -3.587 0.000 0.000) 3.587 1.268 ( -4.792 0.000 0.000) 4.792 1.324 ( -0.613 0.000 0.000) 0.613 1.452 ( 2.035 -0.000 0.000) 2.035 1.477 ( -0.973 0.000 0.000) 0.973 1.535 ( 1.153 -0.000 0.000) 1.153 1.603 ( 4.508 -0.000 0.000) 4.508 1.685 ( 3.145 -0.000 0.000) 3.145 1.708 ( -0.868 0.000 0.000) 0.868 1.754 ( -0.543 0.000 0.000) 0.543 2.014 ( 2.988 -0.000 0.000) 2.988 2.078 ( -0.152 0.000 0.000) 0.152 2.214 ( -0.672 0.000 0.000) 0.672 2.249 ( 2.142 -0.000 0.000) 2.142 2.542 ( -0.924 0.000 0.000) 0.924 2.554 ( -0.074 0.000 0.000) 0.074 2.709 ( 1.312 -0.000 0.000) 1.312 2.825 ( -0.144 0.000 0.000) 0.144 2.981 ( 0.221 -0.000 0.000) 0.221 3.216 ( -0.575 0.000 0.000) 0.575 3.219 ( -0.115 0.000 0.000) 0.115 3.242 ( -0.561 0.000 0.000) 0.561 3.358 ( -0.059 0.000 0.000) 0.059 3.483 ( 0.193 -0.000 0.000) 0.193 3.491 ( 0.068 -0.000 0.000) 0.068 3.838 ( 0.259 -0.000 0.000) 0.259 3.883 ( -0.177 0.000 0.000) 0.177 4.142 ( -0.092 0.000 0.000) 0.092 4.303 ( -0.158 0.000 0.000) 0.158 4.401 ( 0.048 -0.000 0.000) 0.048 4.545 ( -1.199 0.000 0.000) 1.199 4.869 ( 0.320 -0.000 0.000) 0.320 5.076 ( -0.430 0.000 0.000) 0.430 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.946 ( -7.479 -0.266 0.000) 7.483 0.977 ( -1.555 0.162 0.000) 1.564 1.078 ( 4.970 -0.078 0.000) 4.970 1.092 ( -3.806 -1.767 0.000) 4.196 1.213 ( -0.735 -0.530 0.000) 0.906 1.274 ( -4.570 0.012 0.000) 4.570 1.451 ( -2.623 -0.291 0.000) 2.639 1.486 ( -3.900 0.865 0.000) 3.995 1.501 ( 1.657 -0.296 0.000) 1.683 1.634 ( -2.258 -0.595 0.000) 2.335 1.704 ( -0.423 4.630 0.000) 4.649 1.731 ( 2.500 -0.112 0.000) 2.502 1.764 ( 3.051 -3.237 0.000) 4.448 2.067 ( 2.095 2.059 0.000) 2.937 2.088 ( 0.542 -0.845 0.000) 1.004 2.167 ( -4.667 -0.191 0.000) 4.671 2.233 ( -3.614 0.499 0.000) 3.648 2.529 ( -0.311 -0.214 0.000) 0.378 2.589 ( 3.461 -0.018 0.000) 3.461 2.766 ( 4.485 0.189 0.000) 4.489 2.787 ( -3.329 -0.025 0.000) 3.330 2.978 ( -0.509 0.053 0.000) 0.512 3.170 ( -5.385 -0.078 0.000) 5.385 3.207 ( -0.078 -0.106 0.000) 0.132 3.228 ( 1.205 -0.023 0.000) 1.205 3.323 ( -2.446 0.000 0.000) 2.446 3.518 ( 2.138 0.021 0.000) 2.138 3.550 ( 4.774 -0.060 0.000) 4.775 3.814 ( -2.630 0.052 0.000) 2.631 3.851 ( -2.932 -0.058 0.000) 2.932 4.153 ( 1.008 -0.017 0.000) 1.008 4.295 ( -0.718 -0.056 0.000) 0.720 4.438 ( 3.786 0.049 0.000) 3.786 4.519 ( -1.702 -0.314 0.000) 1.730 4.886 ( 1.482 0.088 0.000) 1.484 5.062 ( -1.111 -0.116 0.000) 1.117 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.803 ( -8.410 -3.119 0.000) 8.970 0.951 ( -1.434 -0.245 0.000) 1.455 1.041 ( -2.400 -2.846 0.000) 3.723 1.143 ( -0.385 0.929 0.000) 1.005 1.154 ( -7.445 -0.223 0.000) 7.448 1.234 ( 1.742 -1.835 0.000) 2.530 1.370 ( -5.792 -0.439 0.000) 5.809 1.396 ( -2.697 0.002 0.000) 2.697 1.552 ( 3.133 1.268 0.000) 3.380 1.556 ( -5.386 0.048 0.000) 5.387 1.685 ( 0.332 3.458 0.000) 3.474 1.776 ( 1.975 -0.166 0.000) 1.982 1.811 ( -0.551 -1.007 0.000) 1.148 2.028 ( -10.401 -0.853 0.000) 10.436 2.041 ( -5.951 2.342 0.000) 6.396 2.084 ( -0.211 0.963 0.000) 0.986 2.129 ( -5.685 0.800 0.000) 5.741 2.532 ( 0.460 0.083 0.000) 0.468 2.661 ( 3.234 -0.038 0.000) 3.234 2.729 ( -2.287 -0.001 0.000) 2.287 2.861 ( 4.794 0.065 0.000) 4.794 2.965 ( -0.534 0.117 0.000) 0.547 3.081 ( -3.502 -0.051 0.000) 3.502 3.232 ( 3.394 -0.048 0.000) 3.394 3.271 ( 3.542 -0.023 0.000) 3.542 3.285 ( -1.682 -0.003 0.000) 1.682 3.534 ( -0.616 -0.028 0.000) 0.617 3.642 ( 4.357 -0.500 0.000) 4.385 3.753 ( -3.271 0.038 0.000) 3.271 3.783 ( -4.229 -0.402 0.000) 4.248 4.172 ( 0.839 -0.024 0.000) 0.839 4.271 ( -2.046 -0.206 0.000) 2.056 4.481 ( -2.475 -0.872 0.000) 2.624 4.539 ( 6.609 -0.025 0.000) 6.609 4.923 ( 2.539 0.377 0.000) 2.567 5.036 ( -1.718 -0.475 0.000) 1.783 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.662 ( -7.542 -1.092 0.000) 7.620 0.894 ( -6.836 2.669 0.000) 7.338 0.993 ( -6.417 -3.295 0.000) 7.214 1.029 ( -1.784 -6.201 0.000) 6.453 1.068 ( -6.738 -0.050 0.000) 6.738 1.251 ( -5.279 -0.855 0.000) 5.347 1.291 ( 1.068 -3.509 0.000) 3.668 1.412 ( 3.297 0.903 0.000) 3.418 1.451 ( -4.722 1.984 0.000) 5.122 1.601 ( 2.525 1.871 0.000) 3.142 1.646 ( -4.112 2.967 0.000) 5.071 1.741 ( -6.431 -0.044 0.000) 6.431 1.780 ( -8.577 -0.316 0.000) 8.583 1.825 ( -3.942 -1.800 0.000) 4.334 1.864 ( -9.351 1.969 0.000) 9.556 2.016 ( -5.492 2.118 0.000) 5.886 2.054 ( -2.986 1.061 0.000) 3.169 2.544 ( 1.022 0.681 0.000) 1.228 2.681 ( -1.315 0.022 0.000) 1.315 2.708 ( -0.051 0.070 0.000) 0.087 2.903 ( -0.819 0.541 0.000) 0.981 2.964 ( 0.452 -0.061 0.000) 0.456 3.051 ( 0.384 0.063 0.000) 0.389 3.247 ( -2.930 -0.061 0.000) 2.931 3.354 ( 9.205 0.087 0.000) 9.205 3.364 ( 6.081 0.133 0.000) 6.082 3.502 ( -2.390 -0.262 0.000) 2.404 3.657 ( -5.676 -2.229 0.000) 6.098 3.708 ( -2.123 -0.737 0.000) 2.247 3.745 ( 2.741 -0.186 0.000) 2.747 4.186 ( 0.606 -0.109 0.000) 0.616 4.218 ( -3.751 -0.384 0.000) 3.770 4.428 ( -3.842 -2.032 0.000) 4.346 4.684 ( 8.621 0.448 0.000) 8.632 4.972 ( 2.284 0.950 0.000) 2.473 5.008 ( -0.988 -1.108 0.000) 1.485 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.537 ( -4.301 5.639 0.000) 7.092 0.663 ( -13.822 2.906 0.000) 14.124 0.923 ( -6.263 -1.226 0.000) 6.382 0.980 ( -0.983 -3.750 0.000) 3.877 0.985 ( -7.825 -4.593 0.000) 9.074 1.155 ( -4.126 -0.873 0.000) 4.218 1.317 ( -2.003 -2.637 0.000) 3.312 1.373 ( -1.848 2.182 0.000) 2.859 1.463 ( -1.106 1.087 0.000) 1.551 1.507 ( -8.935 -0.712 0.000) 8.964 1.516 ( -5.012 1.237 0.000) 5.162 1.606 ( -8.824 -2.787 0.000) 9.254 1.678 ( 1.843 0.099 0.000) 1.846 1.711 ( -5.887 1.583 0.000) 6.096 1.833 ( 0.747 -0.420 0.000) 0.857 1.915 ( -3.505 1.266 0.000) 3.726 1.975 ( -3.882 2.009 0.000) 4.371 2.564 ( 1.673 1.258 0.000) 2.093 2.623 ( -4.219 0.123 0.000) 4.221 2.720 ( 1.331 0.104 0.000) 1.335 2.831 ( -5.776 1.233 0.000) 5.906 2.977 ( 0.542 -0.544 0.000) 0.768 3.087 ( 3.071 0.128 0.000) 3.074 3.153 ( -7.287 -0.088 0.000) 7.287 3.472 ( -0.077 -0.555 0.000) 0.561 3.479 ( -7.241 -3.696 0.000) 8.129 3.482 ( 5.553 0.262 0.000) 5.560 3.563 ( 3.220 -3.005 0.000) 4.405 3.703 ( 1.708 -0.470 0.000) 1.772 3.801 ( 2.420 -0.051 0.000) 2.420 4.135 ( -4.995 -0.402 0.000) 5.011 4.187 ( -1.723 -1.581 0.000) 2.338 4.364 ( -3.494 -2.088 0.000) 4.070 4.852 ( 9.405 1.076 0.000) 9.467 4.963 ( -1.584 -0.709 0.000) 1.735 5.045 ( 3.153 0.578 0.000) 3.206 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.382 ( -13.505 3.456 0.000) 13.940 0.450 ( -0.308 12.254 0.000) 12.257 0.767 ( -12.624 5.678 0.000) 13.842 0.824 ( -4.242 -1.854 0.000) 4.630 1.012 ( 2.031 -3.275 0.000) 3.854 1.119 ( -0.180 0.466 0.000) 0.500 1.245 ( -4.464 2.191 0.000) 4.973 1.265 ( -10.681 -2.954 0.000) 11.082 1.341 ( -2.619 -2.464 0.000) 3.596 1.466 ( -3.577 -4.940 0.000) 6.100 1.496 ( -2.328 -3.778 0.000) 4.438 1.523 ( 1.869 0.452 0.000) 1.923 1.614 ( -3.513 1.483 0.000) 3.813 1.719 ( 2.056 0.871 0.000) 2.233 1.847 ( 0.466 -0.320 0.000) 0.565 1.884 ( -0.167 2.211 0.000) 2.217 1.938 ( 3.263 -0.459 0.000) 3.295 2.545 ( -3.490 0.128 0.000) 3.492 2.583 ( 0.312 1.227 0.000) 1.266 2.714 ( -4.697 0.273 0.000) 4.705 2.758 ( 2.874 0.116 0.000) 2.877 2.987 ( -0.697 -0.911 0.000) 1.147 2.996 ( -7.630 -0.223 0.000) 7.634 3.147 ( 2.915 0.332 0.000) 2.934 3.209 ( -23.939 -10.971 0.000) 26.333 3.481 ( 0.555 -1.044 0.000) 1.182 3.571 ( 3.472 0.584 0.000) 3.521 3.638 ( 1.660 -0.304 0.000) 1.687 3.792 ( 6.071 -0.967 0.000) 6.148 3.833 ( 1.163 0.527 0.000) 1.276 4.042 ( -4.636 -0.199 0.000) 4.640 4.110 ( -7.281 -3.284 0.000) 7.987 4.339 ( 0.033 -0.156 0.000) 0.160 4.942 ( -0.995 -1.265 0.000) 1.609 5.015 ( 8.005 1.267 0.000) 8.105 5.093 ( 2.129 1.236 0.000) 2.461 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.190 ( -0.000 5.631 0.000) 5.631 0.396 ( -0.000 11.263 0.000) 11.263 0.559 ( -0.000 16.350 0.000) 16.350 0.793 ( 0.000 -1.892 0.000) 1.892 1.057 ( -0.000 0.015 0.000) 0.015 1.122 ( -0.000 1.374 0.000) 1.374 1.169 ( 0.000 -7.146 0.000) 7.146 1.175 ( -0.000 2.089 0.000) 2.089 1.319 ( 0.000 -2.896 0.000) 2.896 1.479 ( 0.000 -7.939 0.000) 7.939 1.483 ( 0.000 -2.363 0.000) 2.363 1.540 ( -0.000 0.206 0.000) 0.206 1.574 ( -0.000 1.054 0.000) 1.054 1.734 ( -0.000 1.435 0.000) 1.435 1.853 ( 0.000 -0.484 0.000) 0.484 1.869 ( -0.000 2.420 0.000) 2.420 2.100 ( 0.000 -6.424 0.000) 6.424 2.508 ( -0.000 0.098 0.000) 0.098 2.559 ( 0.000 -0.085 0.000) 0.085 2.678 ( -0.000 0.289 0.000) 0.289 2.814 ( -0.000 0.316 0.000) 0.316 2.815 ( -0.000 0.305 0.000) 0.305 2.878 ( 0.000 -0.299 0.000) 0.299 2.997 ( 0.000 -1.225 0.000) 1.225 3.175 ( -0.000 0.463 0.000) 0.463 3.493 ( 0.000 -1.183 0.000) 1.183 3.601 ( -0.000 0.665 0.000) 0.665 3.653 ( 0.000 -0.189 0.000) 0.189 3.838 ( -0.000 0.951 0.000) 0.951 3.883 ( 0.000 -2.519 0.000) 2.519 3.988 ( -0.000 0.137 0.000) 0.137 4.016 ( -0.000 0.142 0.000) 0.142 4.343 ( -0.000 0.185 0.000) 0.185 4.940 ( 0.000 -1.517 0.000) 1.517 5.103 ( -0.000 0.015 0.000) 0.015 5.107 ( -0.000 1.540 0.000) 1.540 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.787 ( -8.260 0.000 0.000) 8.260 0.949 ( -1.286 0.000 0.000) 1.286 1.026 ( -2.872 0.000 0.000) 2.872 1.147 ( -4.131 0.000 0.000) 4.131 1.154 ( -3.920 0.000 0.000) 3.920 1.224 ( 1.718 -0.000 0.000) 1.718 1.368 ( -5.871 0.000 0.000) 5.871 1.396 ( -2.644 0.000 0.000) 2.644 1.556 ( -5.030 0.000 0.000) 5.030 1.559 ( 3.161 -0.000 0.000) 3.161 1.705 ( -0.247 0.000 0.000) 0.247 1.776 ( 2.032 -0.000 0.000) 2.032 1.804 ( -0.146 0.000 0.000) 0.146 2.024 ( -10.567 0.000 0.000) 10.567 2.053 ( -5.669 0.000 0.000) 5.669 2.088 ( -0.408 0.000 0.000) 0.408 2.133 ( -5.660 0.000 0.000) 5.660 2.532 ( 0.596 -0.000 0.000) 0.596 2.661 ( 3.239 -0.000 0.000) 3.239 2.729 ( -2.269 0.000 0.000) 2.269 2.861 ( 4.742 -0.000 0.000) 4.742 2.966 ( -0.549 0.000 0.000) 0.549 3.081 ( -3.454 0.000 0.000) 3.454 3.232 ( 3.457 -0.000 0.000) 3.457 3.271 ( 3.562 -0.000 0.000) 3.562 3.285 ( -1.691 0.000 0.000) 1.691 3.534 ( -0.646 0.000 0.000) 0.646 3.639 ( 4.230 -0.000 0.000) 4.230 3.753 ( -3.322 0.000 0.000) 3.322 3.781 ( -4.332 0.000 0.000) 4.332 4.171 ( 0.845 -0.000 0.000) 0.845 4.270 ( -2.070 0.000 0.000) 2.070 4.477 ( -2.721 0.000 0.000) 2.721 4.539 ( 6.771 -0.000 0.000) 6.771 4.925 ( 2.615 -0.000 0.000) 2.615 5.034 ( -1.803 0.000 0.000) 1.803 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.658 ( -5.077 -0.006 0.000) 5.077 0.922 ( -3.664 2.587 0.000) 4.485 0.962 ( -9.320 -2.817 0.000) 9.736 0.983 ( -2.574 -2.604 0.000) 3.661 1.068 ( -7.520 -0.015 0.000) 7.520 1.247 ( -5.839 0.074 0.000) 5.840 1.265 ( 1.240 -1.554 0.000) 1.988 1.419 ( 3.586 0.382 0.000) 3.606 1.465 ( -3.983 0.709 0.000) 4.046 1.614 ( 2.614 0.641 0.000) 2.691 1.669 ( -4.201 1.440 0.000) 4.441 1.737 ( -6.642 -0.428 0.000) 6.656 1.781 ( -12.876 0.294 0.000) 12.879 1.810 ( -0.044 -1.077 0.000) 1.078 1.877 ( -10.244 0.688 0.000) 10.267 2.030 ( -5.791 0.767 0.000) 5.841 2.061 ( -2.565 0.369 0.000) 2.592 2.548 ( 1.181 0.251 0.000) 1.208 2.682 ( -1.275 0.008 0.000) 1.275 2.708 ( -0.036 0.025 0.000) 0.044 2.907 ( -0.427 0.223 0.000) 0.482 2.964 ( 0.321 -0.023 0.000) 0.322 3.051 ( 0.376 0.018 0.000) 0.377 3.247 ( -2.943 -0.022 0.000) 2.944 3.355 ( 9.264 0.042 0.000) 9.264 3.365 ( 6.158 0.049 0.000) 6.158 3.500 ( -2.498 -0.096 0.000) 2.500 3.640 ( -6.910 -0.942 0.000) 6.974 3.704 ( -1.754 -0.207 0.000) 1.766 3.744 ( 2.606 -0.055 0.000) 2.607 4.185 ( 0.491 -0.039 0.000) 0.493 4.215 ( -3.787 -0.146 0.000) 3.789 4.415 ( -3.951 -0.699 0.000) 4.013 4.687 ( 8.752 0.148 0.000) 8.753 4.981 ( 2.883 0.772 0.000) 2.985 4.998 ( -1.582 -0.829 0.000) 1.786 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.599 ( 0.160 6.043 0.000) 6.046 0.688 ( -14.053 2.039 0.000) 14.200 0.915 ( -6.204 -0.279 0.000) 6.210 0.929 ( -6.544 -5.748 0.000) 8.710 0.945 ( -1.136 -2.966 0.000) 3.176 1.151 ( -3.377 -0.127 0.000) 3.379 1.288 ( -0.411 -2.391 0.000) 2.426 1.404 ( -2.306 3.113 0.000) 3.875 1.475 ( -3.404 1.277 0.000) 3.635 1.499 ( -7.847 -1.011 0.000) 7.912 1.526 ( -7.544 0.328 0.000) 7.552 1.582 ( -10.036 -1.630 0.000) 10.167 1.679 ( 2.348 0.031 0.000) 2.348 1.724 ( -5.764 0.945 0.000) 5.841 1.830 ( 0.932 -0.259 0.000) 0.967 1.923 ( -4.182 0.519 0.000) 4.214 1.991 ( -4.102 1.043 0.000) 4.233 2.574 ( 1.785 0.710 0.000) 1.921 2.624 ( -4.199 0.073 0.000) 4.200 2.721 ( 1.328 0.059 0.000) 1.329 2.842 ( -5.859 0.882 0.000) 5.925 2.972 ( 0.346 -0.316 0.000) 0.469 3.088 ( 3.121 0.052 0.000) 3.121 3.152 ( -7.286 -0.049 0.000) 7.286 3.443 ( -13.519 -2.963 0.000) 13.840 3.467 ( -0.655 -0.371 0.000) 0.753 3.485 ( 6.064 0.194 0.000) 6.067 3.543 ( 7.651 -1.136 0.000) 7.735 3.699 ( 1.609 -0.270 0.000) 1.631 3.801 ( 2.677 0.026 0.000) 2.677 4.132 ( -4.950 -0.232 0.000) 4.956 4.175 ( -2.674 -0.865 0.000) 2.810 4.350 ( -2.531 -0.870 0.000) 2.677 4.860 ( 9.517 0.506 0.000) 9.531 4.957 ( -1.863 -0.372 0.000) 1.900 5.050 ( 3.477 0.300 0.000) 3.490 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.414 ( -13.018 2.700 0.000) 13.295 0.572 ( 0.036 11.873 0.000) 11.873 0.796 ( -6.939 -0.165 0.000) 6.941 0.807 ( -4.435 -1.456 0.000) 4.668 0.981 ( 2.630 -2.897 0.000) 3.913 1.127 ( 0.545 0.981 0.000) 1.122 1.242 ( -11.592 -1.615 0.000) 11.704 1.262 ( -3.192 1.195 0.000) 3.408 1.326 ( -3.600 -0.322 0.000) 3.614 1.415 ( -7.015 -4.904 0.000) 8.559 1.468 ( -1.160 -1.920 0.000) 2.243 1.527 ( 1.660 0.429 0.000) 1.714 1.627 ( -3.918 1.005 0.000) 4.045 1.723 ( 2.002 0.087 0.000) 2.004 1.845 ( 0.595 -0.016 0.000) 0.595 1.900 ( 0.900 0.983 0.000) 1.333 1.930 ( 0.432 -0.819 0.000) 0.926 2.546 ( -3.511 0.097 0.000) 3.513 2.593 ( -0.360 0.816 0.000) 0.892 2.717 ( -5.135 0.234 0.000) 5.141 2.759 ( 2.889 0.083 0.000) 2.890 2.979 ( -0.026 -0.726 0.000) 0.726 2.994 ( -8.461 -0.108 0.000) 8.462 3.124 ( -22.322 -6.317 0.000) 23.199 3.150 ( 2.986 0.241 0.000) 2.996 3.471 ( 0.461 -0.768 0.000) 0.896 3.576 ( 3.511 0.409 0.000) 3.535 3.635 ( 1.832 -0.278 0.000) 1.853 3.782 ( 5.618 -0.967 0.000) 5.701 3.838 ( 1.357 0.451 0.000) 1.430 4.041 ( -4.458 -0.138 0.000) 4.460 4.088 ( -6.084 -1.475 0.000) 6.261 4.339 ( 0.454 -0.025 0.000) 0.455 4.932 ( -1.080 -0.817 0.000) 1.354 5.024 ( 7.533 0.593 0.000) 7.556 5.103 ( 2.267 0.807 0.000) 2.406 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.241 ( -0.000 4.409 0.000) 4.409 0.495 ( -0.000 8.593 0.000) 8.593 0.706 ( -0.000 12.911 0.000) 12.911 0.773 ( 0.000 -1.899 0.000) 1.899 1.057 ( -0.000 0.013 0.000) 0.013 1.103 ( 0.000 -5.815 0.000) 5.815 1.136 ( -0.000 1.547 0.000) 1.547 1.199 ( -0.000 2.836 0.000) 2.836 1.289 ( 0.000 -3.058 0.000) 3.058 1.401 ( 0.000 -7.543 0.000) 7.543 1.460 ( 0.000 -2.067 0.000) 2.067 1.542 ( -0.000 0.207 0.000) 0.207 1.583 ( -0.000 0.779 0.000) 0.779 1.743 ( -0.000 0.337 0.000) 0.337 1.851 ( -0.000 0.005 0.000) 0.005 1.888 ( -0.000 1.481 0.000) 1.481 2.035 ( 0.000 -6.212 0.000) 6.212 2.509 ( -0.000 0.087 0.000) 0.087 2.558 ( 0.000 -0.071 0.000) 0.071 2.681 ( -0.000 0.361 0.000) 0.361 2.817 ( -0.000 0.272 0.000) 0.272 2.818 ( -0.000 0.262 0.000) 0.262 2.876 ( 0.000 -0.249 0.000) 0.249 2.985 ( 0.000 -1.080 0.000) 1.080 3.180 ( -0.000 0.424 0.000) 0.424 3.482 ( 0.000 -1.028 0.000) 1.028 3.608 ( -0.000 0.544 0.000) 0.544 3.651 ( 0.000 -0.220 0.000) 0.220 3.847 ( -0.000 0.788 0.000) 0.788 3.858 ( 0.000 -2.202 0.000) 2.202 3.989 ( -0.000 0.119 0.000) 0.119 4.017 ( -0.000 0.123 0.000) 0.123 4.345 ( -0.000 0.162 0.000) 0.162 4.926 ( 0.000 -1.132 0.000) 1.132 5.103 ( -0.000 0.014 0.000) 0.014 5.121 ( -0.000 1.170 0.000) 1.170 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.635 ( 2.535 -0.000 0.000) 2.535 0.699 ( -14.272 0.000 0.000) 14.272 0.895 ( -7.006 0.000 0.000) 7.006 0.916 ( -7.739 0.000 0.000) 7.739 0.927 ( 0.485 -0.000 0.000) 0.485 1.150 ( -3.121 0.000 0.000) 3.121 1.276 ( -0.195 0.000 0.000) 0.195 1.422 ( -1.187 0.000 0.000) 1.187 1.487 ( -14.701 0.000 0.000) 14.701 1.487 ( 3.102 -0.000 0.000) 3.102 1.524 ( -10.214 0.000 0.000) 10.214 1.575 ( -9.452 0.000 0.000) 9.452 1.679 ( 2.416 -0.000 0.000) 2.416 1.729 ( -5.759 0.000 0.000) 5.759 1.828 ( 1.032 -0.000 0.000) 1.032 1.926 ( -4.476 0.000 0.000) 4.476 1.996 ( -4.172 0.000 0.000) 4.172 2.578 ( 1.826 -0.000 0.000) 1.826 2.625 ( -4.192 0.000 0.000) 4.192 2.721 ( 1.327 -0.000 0.000) 1.327 2.846 ( -5.889 0.000 0.000) 5.889 2.971 ( 0.274 -0.000 0.000) 0.274 3.088 ( 3.142 -0.000 0.000) 3.142 3.152 ( -7.286 0.000 0.000) 7.286 3.428 ( -15.098 0.000 0.000) 15.098 3.465 ( -0.755 0.000 0.000) 0.755 3.486 ( 6.138 -0.000 0.000) 6.138 3.538 ( 8.611 -0.000 0.000) 8.611 3.698 ( 1.562 -0.000 0.000) 1.562 3.801 ( 2.765 -0.000 0.000) 2.765 4.131 ( -4.935 0.000 0.000) 4.935 4.170 ( -2.953 0.000 0.000) 2.953 4.346 ( -2.197 0.000 0.000) 2.197 4.862 ( 9.546 -0.000 0.000) 9.546 4.955 ( -1.957 0.000 0.000) 1.957 5.051 ( 3.588 -0.000 0.000) 3.588 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.433 ( -12.813 1.036 0.000) 12.855 0.680 ( -3.553 9.270 0.000) 9.927 0.766 ( 0.225 -5.359 0.000) 5.363 0.797 ( -4.621 -0.542 0.000) 4.653 0.959 ( 2.889 -1.180 0.000) 3.121 1.136 ( 1.047 0.560 0.000) 1.188 1.232 ( -11.924 -0.500 0.000) 11.935 1.268 ( -0.778 0.061 0.000) 0.780 1.337 ( -6.320 2.389 0.000) 6.756 1.371 ( -7.805 -3.975 0.000) 8.759 1.457 ( -1.820 -0.485 0.000) 1.884 1.531 ( 1.536 0.192 0.000) 1.548 1.634 ( -4.146 0.355 0.000) 4.161 1.722 ( 1.900 -0.085 0.000) 1.902 1.846 ( 0.728 0.042 0.000) 0.729 1.903 ( 2.393 -0.053 0.000) 2.394 1.926 ( -2.373 -0.109 0.000) 2.376 2.546 ( -3.524 0.036 0.000) 3.524 2.599 ( -0.827 0.284 0.000) 0.874 2.719 ( -5.429 0.093 0.000) 5.430 2.759 ( 2.896 0.030 0.000) 2.896 2.974 ( 0.024 -0.270 0.000) 0.271 2.994 ( -8.604 -0.036 0.000) 8.604 3.082 ( -20.819 -2.048 0.000) 20.920 3.152 ( 3.078 0.091 0.000) 3.080 3.466 ( 0.407 -0.282 0.000) 0.495 3.579 ( 3.531 0.146 0.000) 3.534 3.633 ( 1.933 -0.118 0.000) 1.937 3.775 ( 5.302 -0.386 0.000) 5.316 3.841 ( 1.476 0.174 0.000) 1.486 4.040 ( -4.356 -0.050 0.000) 4.357 4.078 ( -5.500 -0.423 0.000) 5.516 4.338 ( 0.618 -0.000 0.000) 0.618 4.926 ( -1.127 -0.281 0.000) 1.162 5.028 ( 7.309 0.176 0.000) 7.311 5.109 ( 2.346 0.280 0.000) 2.363 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.276 ( -0.000 2.477 0.000) 2.477 0.563 ( -0.000 4.760 0.000) 4.760 0.757 ( 0.000 -1.209 0.000) 1.209 0.810 ( -0.000 7.482 0.000) 7.482 1.057 ( 0.000 -3.296 0.000) 3.296 1.057 ( -0.000 0.008 0.000) 0.008 1.151 ( -0.000 1.326 0.000) 1.326 1.231 ( -0.000 3.613 0.000) 3.613 1.261 ( 0.000 -2.355 0.000) 2.355 1.331 ( 0.000 -6.374 0.000) 6.374 1.444 ( 0.000 -1.187 0.000) 1.187 1.544 ( -0.000 0.193 0.000) 0.193 1.589 ( -0.000 0.405 0.000) 0.405 1.743 ( 0.000 -0.191 0.000) 0.191 1.852 ( -0.000 0.193 0.000) 0.193 1.899 ( -0.000 0.698 0.000) 0.698 1.983 ( 0.000 -3.991 0.000) 3.991 2.510 ( -0.000 0.051 0.000) 0.051 2.557 ( 0.000 -0.040 0.000) 0.040 2.684 ( -0.000 0.255 0.000) 0.255 2.820 ( -0.000 0.156 0.000) 0.156 2.820 ( -0.000 0.150 0.000) 0.150 2.874 ( 0.000 -0.138 0.000) 0.138 2.976 ( 0.000 -0.633 0.000) 0.633 3.183 ( -0.000 0.260 0.000) 0.260 3.473 ( 0.000 -0.596 0.000) 0.596 3.612 ( -0.000 0.302 0.000) 0.302 3.649 ( 0.000 -0.160 0.000) 0.160 3.841 ( 0.000 -1.281 0.000) 1.281 3.853 ( -0.000 0.446 0.000) 0.446 3.990 ( -0.000 0.069 0.000) 0.069 4.018 ( -0.000 0.071 0.000) 0.071 4.346 ( -0.000 0.095 0.000) 0.095 4.918 ( 0.000 -0.599 0.000) 0.599 5.103 ( -0.000 0.009 0.000) 0.009 5.130 ( -0.000 0.628 0.000) 0.628 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.288 ( -0.000 0.000 0.000) 0.000 0.587 ( -0.000 0.000 0.000) 0.000 0.751 ( -0.000 0.000 0.000) 0.000 0.848 ( -0.000 0.000 0.000) 0.000 1.040 ( -0.000 0.000 0.000) 0.000 1.057 ( -0.000 0.000 0.000) 0.000 1.159 ( -0.000 0.000 0.000) 0.000 1.248 ( 0.000 -0.000 0.000) 0.000 1.266 ( -0.000 0.000 0.000) 0.000 1.282 ( 0.000 -0.000 0.000) 0.000 1.438 ( -0.000 0.000 0.000) 0.000 1.545 ( -0.000 0.000 0.000) 0.000 1.591 ( -0.000 0.000 0.000) 0.000 1.741 ( -0.000 0.000 0.000) 0.000 1.853 ( -0.000 0.000 0.000) 0.000 1.902 ( -0.000 0.000 0.000) 0.000 1.962 ( -0.000 0.000 0.000) 0.000 2.510 ( -0.000 0.000 0.000) 0.000 2.557 ( -0.000 0.000 0.000) 0.000 2.686 ( -0.000 0.000 0.000) 0.000 2.820 ( -0.000 0.000 0.000) 0.000 2.820 ( -0.000 0.000 0.000) 0.000 2.873 ( -0.000 0.000 0.000) 0.000 2.973 ( -0.000 0.000 0.000) 0.000 3.185 ( -0.000 0.000 0.000) 0.000 3.470 ( -0.000 0.000 0.000) 0.000 3.613 ( -0.000 0.000 0.000) 0.000 3.648 ( -0.000 0.000 0.000) 0.000 3.834 ( -0.000 0.000 0.000) 0.000 3.856 ( -0.000 0.000 0.000) 0.000 3.990 ( -0.000 0.000 0.000) 0.000 4.018 ( -0.000 0.000 0.000) 0.000 4.347 ( -0.000 0.000 0.000) 0.000 4.915 ( -0.000 0.000 0.000) 0.000 5.103 ( -0.000 0.000 0.000) 0.000 5.133 ( -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: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.228 ( 0.000 0.000 10.989) 10.989 0.348 ( 0.000 0.000 15.435) 15.435 0.610 ( 0.000 0.000 19.043) 19.043 0.739 ( 0.000 0.000 -1.155) 1.155 0.900 ( 0.000 0.000 -9.568) 9.568 1.203 ( 0.000 0.000 4.731) 4.731 1.215 ( 0.000 0.000 6.611) 6.611 1.266 ( 0.000 0.000 -5.634) 5.634 1.349 ( 0.000 0.000 -1.928) 1.928 1.530 ( 0.000 0.000 0.235) 0.235 1.545 ( 0.000 0.000 -0.353) 0.353 1.573 ( 0.000 0.000 2.358) 2.358 1.597 ( 0.000 0.000 -2.964) 2.964 1.669 ( 0.000 0.000 -1.841) 1.841 1.765 ( 0.000 0.000 -1.090) 1.090 1.881 ( 0.000 0.000 -3.457) 3.457 1.995 ( 0.000 0.000 2.578) 2.578 2.421 ( 0.000 0.000 -17.085) 17.085 2.513 ( 0.000 0.000 0.584) 0.584 2.551 ( 0.000 0.000 -0.800) 0.800 2.813 ( 0.000 0.000 0.326) 0.326 2.813 ( 0.000 0.000 0.309) 0.309 2.964 ( 0.000 0.000 3.786) 3.786 3.123 ( 0.000 0.000 -3.488) 3.488 3.559 ( 0.000 0.000 3.201) 3.201 3.601 ( 0.000 0.000 1.404) 1.404 3.666 ( 0.000 0.000 2.195) 2.195 3.793 ( 0.000 0.000 -2.366) 2.366 3.845 ( 0.000 0.000 0.454) 0.454 3.937 ( 0.000 0.000 -3.016) 3.016 3.989 ( 0.000 0.000 0.314) 0.314 4.008 ( 0.000 0.000 -0.396) 0.396 4.405 ( 0.000 0.000 5.785) 5.785 4.774 ( 0.000 0.000 -8.957) 8.957 5.070 ( 0.000 0.000 4.150) 4.150 5.189 ( 0.000 0.000 -1.517) 1.517 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.362 ( 11.169 -0.176 8.086) 13.790 0.453 ( 9.384 -2.824 11.110) 14.814 0.737 ( 8.753 -0.902 0.150) 8.801 0.841 ( 12.369 -0.836 13.093) 18.031 0.934 ( 2.853 -0.530 -8.873) 9.336 1.214 ( 1.314 1.786 3.915) 4.500 1.235 ( 1.946 -1.635 5.065) 5.667 1.339 ( 7.414 0.754 -3.057) 8.055 1.394 ( 3.236 0.840 -2.422) 4.128 1.544 ( -0.703 1.831 1.425) 2.424 1.549 ( 1.474 0.665 0.550) 1.708 1.561 ( 1.065 -1.365 0.040) 1.732 1.603 ( 0.796 0.362 -2.515) 2.662 1.666 ( 0.564 1.119 -1.325) 1.824 1.776 ( 1.133 -1.621 -1.236) 2.333 1.871 ( -0.712 0.431 -2.479) 2.615 1.946 ( -2.834 -0.824 4.850) 5.677 2.393 ( -2.254 -0.371 -15.242) 15.412 2.550 ( 3.625 -0.029 0.695) 3.692 2.603 ( 4.561 -0.126 -2.494) 5.200 2.779 ( -1.829 -0.242 0.152) 1.851 2.835 ( 1.053 -0.250 -5.592) 5.696 3.052 ( 7.019 0.073 3.137) 7.688 3.172 ( 2.087 0.322 -1.557) 2.624 3.553 ( -0.454 0.036 3.295) 3.327 3.576 ( -2.698 -0.151 1.630) 3.156 3.649 ( -2.045 0.724 2.232) 3.113 3.734 ( -4.634 3.736 3.026) 6.677 3.776 ( -5.891 -1.706 -0.084) 6.134 3.792 ( -0.286 -0.204 -2.268) 2.295 4.062 ( 5.720 0.104 1.431) 5.897 4.234 ( 7.534 2.732 -7.087) 10.699 4.406 ( 1.004 0.167 4.235) 4.355 4.756 ( -2.227 -0.704 -8.705) 9.013 5.060 ( -1.043 -0.390 3.620) 3.788 5.128 ( -4.446 0.324 1.707) 4.773 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.595 ( 13.618 2.846 6.064) 15.176 0.673 ( 11.247 -2.873 5.871) 13.009 0.902 ( 9.252 0.475 -4.788) 10.429 0.989 ( 2.536 -0.341 -6.348) 6.845 1.140 ( 14.562 -1.754 15.212) 21.131 1.237 ( 2.353 1.745 2.975) 4.175 1.299 ( 3.706 -2.470 1.357) 4.656 1.416 ( 1.399 2.779 -0.921) 3.245 1.469 ( 1.985 2.157 -2.417) 3.799 1.543 ( 1.810 1.530 3.306) 4.068 1.577 ( 1.857 1.435 0.579) 2.417 1.601 ( 3.050 -1.476 -1.171) 3.585 1.626 ( 3.545 -0.863 -2.346) 4.338 1.708 ( 4.136 0.911 -1.084) 4.372 1.846 ( 5.077 -1.003 -0.383) 5.189 1.868 ( 0.803 -1.001 0.148) 1.292 1.918 ( -0.359 -1.568 3.407) 3.767 2.360 ( -1.194 -0.729 -14.189) 14.258 2.633 ( 4.550 -0.094 1.074) 4.676 2.689 ( 3.352 -0.419 -1.628) 3.750 2.778 ( 1.994 -0.568 -1.122) 2.357 2.850 ( 0.607 -0.498 -6.307) 6.355 3.165 ( -1.884 0.200 2.330) 3.003 3.173 ( 4.891 0.149 0.836) 4.964 3.498 ( -5.410 -0.300 2.016) 5.781 3.530 ( -5.364 0.126 0.774) 5.421 3.575 ( -1.747 0.370 4.946) 5.259 3.697 ( 0.513 1.837 0.865) 2.094 3.717 ( -0.249 0.019 0.150) 0.291 3.784 ( -0.813 0.324 -2.476) 2.627 4.168 ( 5.285 0.303 1.978) 5.651 4.263 ( -1.071 1.099 1.359) 2.050 4.448 ( 2.935 1.754 -1.577) 3.765 4.692 ( -4.937 -0.973 -7.341) 8.900 5.043 ( -0.885 0.267 2.396) 2.568 5.050 ( -3.285 0.035 2.131) 3.916 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 ( 12.155 4.171 4.250) 13.535 0.872 ( 8.171 -0.446 2.392) 8.526 1.037 ( 2.704 -0.281 -3.101) 4.124 1.073 ( 9.047 2.014 -2.592) 9.624 1.267 ( 3.358 1.255 5.861) 6.871 1.325 ( 2.828 -1.704 5.585) 6.488 1.356 ( 0.205 -1.868 -1.455) 2.377 1.438 ( 1.755 7.534 1.388) 7.860 1.451 ( 0.620 3.152 -1.023) 3.372 1.531 ( -2.170 -0.171 0.750) 2.302 1.610 ( 0.546 -1.120 2.036) 2.387 1.690 ( 9.319 -3.075 2.074) 10.030 1.755 ( 2.402 -3.531 -0.554) 4.307 1.837 ( 11.167 0.273 -0.682) 11.191 1.865 ( -0.743 -0.408 2.835) 2.959 1.939 ( 4.789 -1.987 1.117) 5.304 2.000 ( 5.903 -0.872 -1.163) 6.079 2.358 ( 0.419 -0.663 -13.297) 13.320 2.699 ( 1.799 -0.021 1.607) 2.412 2.729 ( 1.609 -0.286 1.417) 2.163 2.834 ( 2.037 -0.447 -3.246) 3.858 2.870 ( 1.529 -0.401 -4.810) 5.063 3.118 ( -2.414 0.010 3.048) 3.888 3.220 ( -0.308 0.122 -2.169) 2.194 3.387 ( -6.232 -0.068 2.393) 6.676 3.399 ( -4.598 -0.185 2.662) 5.316 3.589 ( 1.228 0.353 5.304) 5.455 3.708 ( 1.392 0.663 0.583) 1.649 3.737 ( 0.244 0.132 -0.339) 0.438 3.755 ( -0.408 1.394 -1.863) 2.362 4.232 ( -1.252 0.236 3.561) 3.782 4.252 ( 3.542 0.378 1.854) 4.016 4.481 ( 1.507 1.895 -2.993) 3.849 4.589 ( -6.160 -0.860 -5.495) 8.299 4.988 ( -2.724 0.164 2.573) 3.751 5.042 ( 0.347 0.592 0.286) 0.744 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.960 ( 2.642 0.638 0.251) 2.730 0.988 ( 5.353 3.881 1.138) 6.709 1.101 ( 3.829 0.565 1.197) 4.051 1.197 ( 4.272 3.933 0.267) 5.813 1.302 ( -1.247 3.050 0.286) 3.308 1.344 ( -0.427 3.106 -1.348) 3.413 1.353 ( 5.791 0.631 7.343) 9.373 1.451 ( 2.565 1.245 0.716) 2.940 1.486 ( -0.307 -2.208 0.991) 2.439 1.522 ( 3.398 -0.052 -0.270) 3.409 1.611 ( 0.338 -1.506 2.091) 2.599 1.740 ( -2.278 -3.873 -0.688) 4.545 1.818 ( -2.859 0.045 2.951) 4.109 1.950 ( 9.825 -4.096 3.376) 11.167 2.005 ( 3.091 -2.168 -2.322) 4.432 2.070 ( 8.636 0.670 0.243) 8.666 2.095 ( 4.316 -0.826 -0.249) 4.402 2.373 ( 0.844 0.018 -12.390) 12.419 2.684 ( -3.189 0.214 1.868) 3.702 2.764 ( 1.271 0.177 1.438) 1.927 2.825 ( -2.185 -0.156 -1.410) 2.605 2.916 ( 2.985 -0.109 -3.009) 4.240 3.095 ( 0.307 -0.006 1.054) 1.097 3.180 ( -1.805 0.107 -2.877) 3.398 3.341 ( -1.298 -0.013 4.252) 4.446 3.342 ( 0.144 -0.088 3.287) 3.291 3.592 ( -0.867 0.258 3.598) 3.710 3.661 ( -4.957 0.850 -0.510) 5.055 3.759 ( 3.019 0.013 0.720) 3.104 3.795 ( 3.026 0.514 -0.658) 3.139 4.210 ( -1.164 0.063 3.396) 3.591 4.301 ( 1.813 0.423 1.624) 2.471 4.471 ( -3.995 0.165 -3.680) 5.434 4.500 ( -0.909 0.773 -4.097) 4.267 4.945 ( -1.749 0.132 2.935) 3.420 5.047 ( 0.486 0.718 -1.064) 1.372 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.977 ( 0.118 -0.265 0.795) 0.846 1.029 ( 1.002 -0.198 -1.129) 1.522 1.099 ( -2.610 5.056 3.919) 6.909 1.214 ( 1.108 2.322 1.257) 2.863 1.291 ( 1.489 3.967 0.258) 4.245 1.357 ( 2.130 1.903 0.367) 2.880 1.461 ( 0.457 -1.001 1.674) 2.003 1.480 ( 6.614 -0.331 3.067) 7.298 1.521 ( 0.010 0.025 0.859) 0.860 1.560 ( 2.209 -2.974 1.682) 4.068 1.673 ( 3.581 1.365 0.661) 3.889 1.702 ( -3.375 -2.949 -0.168) 4.484 1.760 ( -2.455 -1.244 0.823) 2.872 2.022 ( -1.255 -0.816 -0.914) 1.754 2.063 ( 1.388 -2.258 0.455) 2.690 2.190 ( 4.558 -0.840 -0.411) 4.653 2.198 ( 4.382 0.169 1.061) 4.512 2.384 ( 0.422 0.443 -11.821) 11.837 2.610 ( -3.548 0.215 1.701) 3.940 2.715 ( -3.676 -0.175 -2.273) 4.325 2.853 ( 3.117 0.198 3.606) 4.770 2.967 ( 1.988 0.033 -0.990) 2.221 3.121 ( 1.886 0.170 -1.459) 2.390 3.172 ( 0.435 0.217 -2.673) 2.717 3.345 ( 1.851 0.095 5.951) 6.233 3.364 ( 1.695 -0.029 2.724) 3.208 3.555 ( -5.428 0.242 0.249) 5.439 3.557 ( -2.671 0.060 2.214) 3.470 3.815 ( 2.555 -0.054 0.537) 2.611 3.848 ( 2.486 0.180 -0.677) 2.583 4.186 ( -1.200 0.079 2.954) 3.189 4.320 ( 0.608 0.293 1.672) 1.803 4.394 ( -3.268 -0.153 -3.346) 4.680 4.494 ( -0.016 0.749 -4.130) 4.197 4.920 ( -0.844 0.086 3.243) 3.352 5.051 ( 0.248 0.465 -1.859) 1.932 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.983 ( -0.000 0.000 1.976) 1.976 1.039 ( 0.000 -0.000 -1.532) 1.532 1.046 ( 0.000 -0.000 3.869) 3.869 1.212 ( 0.000 -0.000 -2.414) 2.414 1.303 ( 0.000 -0.000 3.973) 3.973 1.371 ( 0.000 -0.000 1.256) 1.256 1.471 ( 0.000 -0.000 1.645) 1.645 1.511 ( 0.000 0.000 0.306) 0.306 1.579 ( 0.000 -0.000 1.697) 1.697 1.610 ( 0.000 -0.000 7.222) 7.222 1.629 ( 0.000 -0.000 -5.311) 5.311 1.691 ( 0.000 -0.000 2.006) 2.006 1.765 ( 0.000 -0.000 -1.069) 1.069 2.004 ( 0.000 -0.000 0.088) 0.088 2.076 ( 0.000 -0.000 -0.246) 0.246 2.235 ( 0.000 0.000 1.553) 1.553 2.237 ( 0.000 -0.000 -1.900) 1.900 2.387 ( 0.000 -0.000 -11.206) 11.206 2.573 ( 0.000 -0.000 1.674) 1.674 2.680 ( 0.000 -0.000 -2.242) 2.242 2.886 ( 0.000 -0.000 3.730) 3.730 2.986 ( 0.000 -0.000 -0.114) 0.114 3.141 ( 0.000 -0.000 -2.196) 2.196 3.178 ( 0.000 -0.000 -2.513) 2.513 3.384 ( 0.000 -0.000 7.561) 7.561 3.388 ( 0.000 -0.000 2.460) 2.460 3.481 ( 0.000 -0.000 -1.022) 1.022 3.523 ( 0.000 -0.000 2.017) 2.017 3.842 ( 0.000 -0.000 0.386) 0.386 3.874 ( 0.000 -0.000 -0.750) 0.750 4.172 ( 0.000 -0.000 2.843) 2.843 4.325 ( 0.000 -0.000 2.119) 2.119 4.361 ( 0.000 -0.000 -3.565) 3.565 4.491 ( 0.000 -0.000 -4.228) 4.228 4.912 ( 0.000 -0.000 3.347) 3.347 5.052 ( 0.000 -0.000 -2.121) 2.121 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.614 ( 14.251 -0.000 5.623) 15.320 0.654 ( 11.665 -0.000 5.916) 13.079 0.904 ( 9.606 -0.000 -4.359) 10.548 0.987 ( 2.664 -0.000 -6.795) 7.298 1.130 ( 14.861 -0.000 15.297) 21.327 1.251 ( 1.606 -0.000 2.562) 3.024 1.282 ( 3.905 -0.000 1.455) 4.167 1.431 ( 1.955 -0.000 -0.350) 1.986 1.480 ( 3.173 -0.000 -2.403) 3.980 1.554 ( 0.302 -0.000 3.758) 3.770 1.586 ( 1.201 -0.000 -0.113) 1.207 1.588 ( 2.836 -0.000 -0.258) 2.848 1.623 ( 4.337 -0.000 -3.085) 5.322 1.713 ( 3.441 -0.000 -1.110) 3.615 1.841 ( 5.711 -0.000 -0.627) 5.745 1.862 ( 0.526 -0.000 -0.108) 0.537 1.910 ( -0.580 0.000 3.896) 3.939 2.356 ( -1.161 0.000 -14.263) 14.310 2.632 ( 4.553 -0.000 1.056) 4.674 2.686 ( 3.374 -0.000 -1.679) 3.768 2.776 ( 2.014 -0.000 -1.197) 2.343 2.848 ( 0.646 -0.000 -6.475) 6.507 3.166 ( -2.090 0.000 2.359) 3.152 3.173 ( 5.007 -0.000 0.857) 5.080 3.496 ( -5.365 0.000 2.004) 5.727 3.530 ( -5.389 0.000 0.698) 5.434 3.577 ( -1.926 0.000 4.925) 5.289 3.707 ( -0.997 0.000 0.821) 1.292 3.717 ( 0.917 -0.000 0.024) 0.917 3.786 ( -0.596 0.000 -2.604) 2.671 4.170 ( 5.298 -0.000 2.025) 5.672 4.268 ( -1.633 0.000 1.541) 2.246 4.458 ( 2.947 -0.000 -2.640) 3.956 4.687 ( -4.852 0.000 -7.051) 8.560 5.044 ( -0.329 0.000 2.166) 2.191 5.050 ( -3.724 0.000 2.498) 4.484 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.854 ( 9.788 1.081 2.566) 10.176 0.873 ( 11.642 0.539 3.731) 12.237 1.035 ( 2.616 -0.073 -3.240) 4.165 1.087 ( 9.467 0.703 -1.588) 9.625 1.279 ( 2.446 1.098 2.800) 3.877 1.306 ( 4.318 -1.508 8.414) 9.577 1.338 ( 0.858 -1.183 -2.449) 2.852 1.469 ( -1.582 0.681 -1.578) 2.336 1.514 ( 2.538 6.600 2.107) 7.378 1.539 ( -0.580 1.199 2.137) 2.518 1.588 ( -1.298 -3.545 0.829) 3.865 1.664 ( 10.865 -1.457 3.374) 11.470 1.725 ( -0.720 -1.945 -0.291) 2.095 1.837 ( 11.251 -0.213 -2.352) 11.496 1.863 ( -1.653 -0.008 3.787) 4.133 1.927 ( 5.944 -0.589 1.172) 6.087 1.994 ( 6.284 -0.308 -1.120) 6.390 2.353 ( 0.639 -0.237 -13.402) 13.419 2.699 ( 1.871 -0.010 1.595) 2.459 2.727 ( 1.759 -0.105 1.366) 2.229 2.831 ( 2.225 -0.161 -3.299) 3.982 2.868 ( 1.663 -0.148 -4.959) 5.232 3.118 ( -2.469 0.004 3.044) 3.919 3.221 ( -0.331 0.046 -2.173) 2.199 3.386 ( -6.275 -0.023 2.379) 6.711 3.397 ( -4.514 -0.068 2.646) 5.233 3.591 ( 1.204 0.133 5.396) 5.530 3.713 ( 1.494 0.212 0.733) 1.678 3.738 ( -0.286 0.022 -0.438) 0.523 3.765 ( -0.370 0.543 -2.148) 2.246 4.234 ( -1.510 0.085 3.673) 3.972 4.255 ( 3.618 0.133 1.885) 4.082 4.495 ( 1.299 0.805 -3.753) 4.052 4.582 ( -6.058 -0.412 -5.263) 8.036 4.989 ( -2.755 0.076 2.806) 3.933 5.046 ( 0.417 0.211 0.314) 0.563 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.966 ( 2.710 0.514 0.247) 2.770 1.014 ( 2.855 1.379 -0.513) 3.212 1.114 ( 6.182 1.815 2.987) 7.102 1.226 ( 4.796 1.921 0.598) 5.201 1.320 ( 0.510 0.683 0.007) 0.852 1.355 ( 1.663 0.043 4.672) 4.959 1.367 ( 3.700 1.318 1.247) 4.120 1.451 ( -1.023 -1.698 -0.408) 2.024 1.495 ( 1.503 4.355 1.671) 4.900 1.535 ( 0.568 2.092 0.137) 2.172 1.593 ( 1.942 -2.189 2.109) 3.607 1.696 ( -3.199 -4.651 0.678) 5.685 1.818 ( -3.109 -0.169 2.794) 4.184 1.917 ( 10.873 -2.449 4.071) 11.865 1.989 ( 4.006 -1.173 -2.768) 5.009 2.076 ( 7.774 0.555 -0.087) 7.795 2.087 ( 4.661 -0.651 -0.248) 4.712 2.374 ( 1.186 0.029 -12.407) 12.464 2.686 ( -3.125 0.123 1.951) 3.686 2.766 ( 1.438 0.098 1.564) 2.127 2.824 ( -2.168 -0.097 -1.378) 2.571 2.915 ( 3.100 -0.067 -2.948) 4.278 3.095 ( 0.372 -0.000 1.033) 1.098 3.181 ( -1.775 0.062 -2.908) 3.407 3.341 ( -1.237 0.000 4.224) 4.402 3.342 ( 0.170 -0.060 3.268) 3.273 3.594 ( -0.967 0.153 3.718) 3.845 3.668 ( -5.233 0.492 -0.525) 5.282 3.759 ( 3.020 -0.003 0.802) 3.125 3.799 ( 2.777 0.297 -0.760) 2.894 4.210 ( -1.162 0.035 3.421) 3.613 4.304 ( 1.759 0.238 1.710) 2.465 4.472 ( -4.982 0.015 -3.897) 6.325 4.506 ( -0.073 0.523 -4.263) 4.296 4.946 ( -1.765 0.101 3.238) 3.689 5.053 ( 0.401 0.404 -1.025) 1.172 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.978 ( -0.420 0.206 0.383) 0.604 1.025 ( -0.102 -0.367 -1.361) 1.414 1.151 ( -1.959 4.998 4.460) 6.979 1.235 ( 0.015 1.814 1.974) 2.681 1.320 ( -0.006 1.769 -0.154) 1.776 1.376 ( 1.107 1.705 0.844) 2.201 1.450 ( 0.618 -1.032 1.174) 1.681 1.476 ( 6.125 -0.638 2.654) 6.706 1.516 ( -0.936 -0.742 1.405) 1.844 1.546 ( 3.652 -0.270 1.767) 4.066 1.667 ( -1.359 -3.213 0.823) 3.585 1.686 ( 4.728 0.964 0.497) 4.851 1.750 ( -3.463 -0.875 0.949) 3.696 2.014 ( -0.533 -0.860 -0.127) 1.019 2.042 ( 1.789 -1.641 -1.151) 2.687 2.185 ( 5.434 -0.311 0.546) 5.470 2.199 ( 4.134 0.037 0.508) 4.165 2.387 ( 0.216 0.232 -11.793) 11.798 2.612 ( -3.636 0.160 1.797) 4.059 2.713 ( -3.797 -0.139 -2.016) 4.301 2.855 ( 3.145 0.150 3.719) 4.873 2.967 ( 1.998 0.018 -0.824) 2.161 3.122 ( 1.905 0.126 -1.518) 2.439 3.174 ( 0.424 0.158 -2.757) 2.794 3.346 ( 1.894 0.066 5.927) 6.223 3.364 ( 1.715 -0.025 2.710) 3.207 3.557 ( -3.276 0.084 1.919) 3.798 3.557 ( -5.173 0.141 0.632) 5.213 3.815 ( 2.544 -0.035 0.613) 2.617 3.850 ( 2.375 0.133 -0.698) 2.479 4.187 ( -1.213 0.058 2.966) 3.205 4.323 ( 0.495 0.198 1.816) 1.893 4.393 ( -3.185 -0.097 -3.422) 4.676 4.500 ( -0.344 0.539 -4.352) 4.398 4.921 ( -0.883 0.076 3.454) 3.566 5.055 ( 0.051 0.336 -1.822) 1.853 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.980 ( 1.067 -0.316 1.453) 1.830 1.031 ( 0.154 -1.476 -1.351) 2.007 1.066 ( -3.035 3.696 4.114) 6.308 1.218 ( -1.192 1.101 -1.647) 2.312 1.288 ( -3.378 -2.829 3.585) 5.681 1.372 ( -0.826 0.145 0.784) 1.148 1.467 ( 0.085 -0.897 1.088) 1.413 1.505 ( 0.344 -0.786 0.952) 1.281 1.586 ( 2.452 0.927 1.619) 3.081 1.609 ( 1.037 -0.298 6.724) 6.810 1.630 ( -0.981 0.451 -4.971) 5.087 1.689 ( 0.069 0.087 2.295) 2.298 1.768 ( 1.021 0.337 -0.924) 1.418 2.007 ( 0.663 0.593 0.148) 0.902 2.071 ( 1.064 -0.934 -0.610) 1.541 2.232 ( 0.095 -0.193 0.384) 0.440 2.244 ( 0.363 1.079 -0.369) 1.196 2.385 ( -0.405 -0.512 -11.367) 11.386 2.573 ( -0.121 -0.028 1.674) 1.679 2.680 ( 0.245 0.025 -2.259) 2.273 2.886 ( -0.183 -0.017 3.726) 3.731 2.986 ( -0.026 0.006 -0.118) 0.121 3.141 ( -0.158 -0.012 -2.196) 2.202 3.178 ( -0.170 0.006 -2.508) 2.514 3.384 ( -0.199 0.009 7.567) 7.569 3.388 ( 0.005 -0.007 2.451) 2.451 3.481 ( 0.069 -0.002 -1.022) 1.024 3.523 ( 0.010 0.003 2.017) 2.017 3.842 ( 0.057 0.005 0.385) 0.389 3.874 ( -0.078 0.003 -0.750) 0.754 4.172 ( -0.056 0.002 2.843) 2.843 4.325 ( -0.208 -0.043 2.088) 2.098 4.361 ( 0.104 0.040 -3.532) 3.534 4.491 ( -0.399 0.003 -4.228) 4.246 4.912 ( -0.048 0.001 3.347) 3.347 5.052 ( -0.254 0.000 -2.120) 2.136 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.984 ( -1.235 1.062 1.353) 2.117 1.025 ( -2.385 -1.216 1.373) 3.008 1.059 ( 2.971 -2.592 1.398) 4.184 1.190 ( -2.411 -2.412 0.749) 3.491 1.246 ( -1.947 -4.855 0.303) 5.240 1.338 ( -3.348 -1.861 -0.684) 3.891 1.469 ( -0.856 0.616 2.339) 2.566 1.483 ( -5.270 0.185 3.033) 6.084 1.520 ( -1.109 -0.032 0.998) 1.492 1.598 ( -0.596 4.301 0.279) 4.351 1.661 ( -2.589 -0.773 1.304) 3.001 1.720 ( 4.190 0.896 0.639) 4.332 1.773 ( 1.510 0.974 -0.468) 1.857 2.032 ( 1.798 1.328 -0.497) 2.290 2.083 ( -0.454 1.552 0.621) 1.732 2.194 ( -4.498 -0.322 1.237) 4.676 2.204 ( -4.029 1.511 -0.729) 4.364 2.379 ( -0.470 -0.665 -11.928) 11.955 2.608 ( 3.460 -0.212 1.598) 3.817 2.716 ( 3.502 0.159 -2.558) 4.340 2.851 ( -3.061 -0.191 3.470) 4.631 2.967 ( -1.988 -0.045 -1.191) 2.317 3.119 ( -1.854 -0.167 -1.382) 2.318 3.170 ( -0.453 -0.218 -2.577) 2.626 3.344 ( -1.809 -0.101 5.977) 6.246 3.365 ( -1.672 0.022 2.736) 3.207 3.553 ( 5.224 -0.243 0.159) 5.232 3.556 ( 2.474 -0.053 2.204) 3.314 3.816 ( -2.568 0.062 0.451) 2.608 3.846 ( -2.617 -0.179 -0.652) 2.703 4.185 ( 1.183 -0.079 2.937) 3.168 4.317 ( -0.727 -0.315 1.509) 1.705 4.396 ( 3.366 0.177 -3.265) 4.692 4.486 ( -0.385 -0.765 -3.869) 3.962 4.919 ( 0.819 -0.066 2.996) 3.106 5.047 ( -0.484 -0.474 -1.898) 2.015 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.941 ( -7.254 -5.117 2.745) 9.292 0.955 ( -2.849 -0.237 0.444) 2.893 1.102 ( -1.454 0.539 -0.490) 1.627 1.151 ( -3.513 -5.035 0.716) 6.181 1.266 ( 0.092 -3.860 -0.352) 3.877 1.303 ( 0.670 -4.621 -2.607) 5.348 1.349 ( -6.395 -0.375 8.478) 10.626 1.448 ( -3.559 0.621 1.302) 3.840 1.506 ( 1.411 1.301 0.233) 1.933 1.537 ( -4.976 2.543 -0.586) 5.619 1.627 ( 0.695 1.915 1.872) 2.767 1.769 ( 1.283 2.025 -1.144) 2.656 1.816 ( 2.274 -0.476 2.526) 3.433 1.993 ( -8.436 4.272 2.516) 9.785 2.030 ( -2.045 2.638 -1.759) 3.773 2.062 ( -9.179 -0.789 0.747) 9.243 2.104 ( -4.507 0.971 -0.333) 4.622 2.374 ( -0.331 0.042 -12.343) 12.347 2.682 ( 3.264 -0.251 1.750) 3.712 2.762 ( -1.030 -0.219 1.252) 1.636 2.827 ( 2.191 0.160 -1.434) 2.623 2.917 ( -2.819 0.115 -3.087) 4.182 3.095 ( -0.222 0.015 1.084) 1.107 3.179 ( 1.850 -0.123 -2.842) 3.393 3.341 ( 1.444 0.016 4.338) 4.572 3.343 ( -0.160 0.096 3.262) 3.268 3.589 ( 0.735 -0.287 3.436) 3.526 3.651 ( 4.576 -0.984 -0.487) 4.706 3.758 ( -3.062 -0.035 0.619) 3.124 3.789 ( -3.352 -0.598 -0.521) 3.445 4.209 ( 1.165 -0.077 3.357) 3.555 4.296 ( -1.888 -0.506 1.509) 2.469 4.468 ( 1.709 -0.577 -3.202) 3.676 4.493 ( 2.998 -0.514 -4.055) 5.069 4.944 ( 1.756 -0.079 2.514) 3.067 5.039 ( -0.616 -0.865 -1.105) 1.532 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.780 ( -11.619 -4.770 4.803) 13.448 0.879 ( -6.400 1.007 1.999) 6.780 1.033 ( -5.682 -1.727 -3.532) 6.909 1.056 ( -5.975 -0.697 -2.730) 6.606 1.255 ( -3.759 -1.048 7.981) 8.884 1.312 ( -0.569 -5.429 4.242) 6.913 1.361 ( 1.519 -2.620 -0.936) 3.170 1.390 ( -2.139 -0.122 0.160) 2.148 1.429 ( -3.544 -0.227 0.303) 3.564 1.541 ( 2.415 1.643 -0.690) 3.002 1.619 ( -2.142 1.073 2.112) 3.194 1.715 ( -7.076 1.816 0.183) 7.307 1.789 ( -5.584 3.086 0.064) 6.381 1.831 ( -11.789 -0.777 0.658) 11.833 1.869 ( -0.186 0.377 2.324) 2.362 1.966 ( -4.081 3.130 0.991) 5.237 2.011 ( -5.072 1.264 -1.256) 5.376 2.366 ( -0.071 0.939 -13.092) 13.126 2.700 ( -1.670 0.011 1.618) 2.325 2.733 ( -1.349 0.386 1.496) 2.051 2.840 ( -1.682 0.636 -3.175) 3.649 2.875 ( -1.302 0.539 -4.556) 4.769 3.117 ( 2.319 -0.013 3.056) 3.836 3.219 ( 0.269 -0.162 -2.162) 2.185 3.388 ( 6.164 0.104 2.410) 6.619 3.401 ( 4.741 0.250 2.685) 5.455 3.585 ( -1.264 -0.460 5.157) 5.329 3.699 ( -1.540 -1.321 0.266) 2.046 3.733 ( -2.556 -0.928 -0.125) 2.722 3.741 ( 2.107 -0.906 -1.318) 2.645 4.230 ( 0.823 -0.334 3.363) 3.478 4.247 ( -3.456 -0.557 1.787) 3.930 4.460 ( -1.822 -2.184 -1.901) 3.421 4.597 ( 6.391 0.872 -5.702) 8.610 4.986 ( 2.683 -0.109 2.163) 3.448 5.035 ( -0.222 -0.860 0.260) 0.925 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.570 ( -11.803 -1.737 6.430) 13.553 0.705 ( -10.038 3.519 5.974) 12.200 0.893 ( -8.365 -1.342 -5.362) 10.026 0.993 ( -2.297 0.400 -5.025) 5.539 1.157 ( -12.772 1.105 14.654) 19.471 1.224 ( -3.770 -0.948 3.737) 5.392 1.320 ( -3.671 1.489 1.422) 4.209 1.384 ( -0.898 -3.332 -1.773) 3.880 1.443 ( 0.168 -2.497 -2.911) 3.839 1.527 ( -4.035 -1.737 2.891) 5.259 1.564 ( -3.422 -0.873 1.370) 3.789 1.608 ( -3.310 0.114 -2.714) 4.282 1.640 ( -3.039 1.635 -1.148) 3.637 1.696 ( -5.205 -1.411 -1.127) 5.510 1.860 ( -3.428 1.520 0.555) 3.791 1.879 ( -1.957 1.299 0.424) 2.387 1.938 ( -0.171 2.334 2.354) 3.320 2.370 ( 1.264 1.222 -13.983) 14.093 2.634 ( -4.539 0.165 1.126) 4.680 2.694 ( -3.278 0.745 -1.505) 3.683 2.786 ( -1.950 1.013 -0.937) 2.389 2.857 ( -0.499 0.855 -5.847) 5.930 3.162 ( 1.485 -0.328 2.260) 2.724 3.170 ( -4.738 -0.265 0.765) 4.807 3.502 ( 5.535 0.505 2.040) 5.921 3.528 ( 5.243 -0.233 1.001) 5.343 3.570 ( 1.099 -0.699 5.032) 5.198 3.671 ( -1.930 -3.443 1.296) 4.154 3.716 ( 0.994 -0.237 0.294) 1.063 3.781 ( 1.291 -0.288 -2.200) 2.567 4.164 ( -5.249 -0.523 1.853) 5.591 4.247 ( -0.484 -2.039 0.980) 2.314 4.428 ( -2.493 -2.011 0.688) 3.276 4.704 ( 5.058 1.251 -7.838) 9.412 5.039 ( 1.742 -0.492 2.718) 3.266 5.050 ( 2.766 0.064 1.469) 3.132 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.377 ( -7.563 3.264 8.406) 11.770 0.498 ( -8.651 5.618 10.260) 14.549 0.750 ( -7.219 1.455 -3.738) 8.259 0.859 ( -13.044 2.675 15.757) 20.630 0.944 ( -2.682 1.446 -7.901) 8.468 1.194 ( -1.000 -1.978 4.235) 4.780 1.252 ( -2.657 1.499 4.442) 5.388 1.325 ( -6.852 -1.956 -1.693) 7.324 1.378 ( -3.438 -2.190 -2.330) 4.695 1.523 ( 1.258 -2.320 0.710) 2.733 1.538 ( -1.002 -1.631 0.733) 2.049 1.573 ( -1.851 0.778 -0.681) 2.120 1.588 ( -2.015 -2.537 -1.147) 3.437 1.659 ( 0.242 0.374 -2.408) 2.449 1.799 ( -0.786 2.685 -1.526) 3.186 1.864 ( -0.045 -0.868 -1.563) 1.789 1.960 ( 2.817 1.601 4.006) 5.152 2.399 ( 2.176 0.964 -15.036) 15.223 2.551 ( -3.658 0.082 0.705) 3.726 2.605 ( -4.757 0.357 -2.461) 5.368 2.783 ( 1.680 0.660 0.306) 1.831 2.839 ( -1.183 0.678 -5.286) 5.459 3.050 ( -6.891 -0.170 3.037) 7.532 3.165 ( -2.499 -0.943 -1.732) 3.184 3.552 ( 0.473 -0.130 3.578) 3.611 3.578 ( 2.251 -0.005 1.935) 2.968 3.627 ( 1.822 -4.169 4.458) 6.369 3.693 ( 2.374 -3.270 3.926) 5.634 3.788 ( 6.185 0.565 -0.599) 6.240 3.796 ( 0.663 0.432 -2.366) 2.495 4.060 ( -5.616 -0.271 1.342) 5.780 4.190 ( -8.743 -5.407 -4.212) 11.110 4.404 ( -0.200 -0.017 5.146) 5.150 4.766 ( 2.234 1.209 -9.381) 9.719 5.067 ( 1.483 0.955 3.068) 3.539 5.123 ( 4.104 -0.662 1.737) 4.505 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.273 ( -0.000 8.025 8.696) 11.833 0.374 ( -0.000 4.960 14.246) 15.084 0.625 ( -0.000 2.965 17.085) 17.340 0.743 ( -0.000 0.848 0.699) 1.099 0.905 ( -0.000 1.097 -9.328) 9.393 1.201 ( 0.000 -0.365 4.576) 4.590 1.211 ( 0.000 -0.940 4.713) 4.806 1.264 ( 0.000 -0.320 -2.896) 2.913 1.343 ( 0.000 -1.252 -1.875) 2.254 1.525 ( 0.000 -0.916 0.336) 0.976 1.548 ( -0.000 0.425 -0.500) 0.657 1.562 ( 0.000 -2.198 1.813) 2.850 1.589 ( 0.000 -2.012 -2.108) 2.914 1.665 ( 0.000 -0.050 -2.579) 2.580 1.784 ( -0.000 2.987 -1.480) 3.334 1.872 ( 0.000 -1.485 -2.596) 2.991 2.002 ( -0.000 1.183 1.343) 1.790 2.424 ( -0.000 0.567 -16.870) 16.880 2.513 ( -0.000 0.024 0.575) 0.575 2.551 ( 0.000 -0.041 -0.797) 0.798 2.814 ( -0.000 0.134 0.318) 0.345 2.814 ( -0.000 0.157 0.308) 0.346 2.964 ( -0.000 0.172 3.782) 3.786 3.117 ( 0.000 -1.180 -3.327) 3.530 3.559 ( 0.000 -0.057 3.396) 3.396 3.601 ( 0.000 -0.217 1.744) 1.757 3.659 ( 0.000 -1.511 2.931) 3.298 3.784 ( 0.000 -5.718 1.834) 6.004 3.806 ( 0.000 -3.188 1.254) 3.426 3.915 ( 0.000 -2.810 -1.668) 3.268 3.989 ( -0.000 0.073 0.315) 0.324 4.009 ( -0.000 0.075 -0.394) 0.401 4.407 ( -0.000 0.297 5.861) 5.868 4.781 ( -0.000 1.125 -9.578) 9.644 5.076 ( -0.000 1.183 3.527) 3.720 5.181 ( 0.000 -1.329 -0.769) 1.536 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.969 ( 2.730 -0.000 0.259) 2.742 1.020 ( 2.103 -0.000 -0.957) 2.310 1.126 ( 6.817 -0.000 3.521) 7.673 1.235 ( 4.817 -0.000 0.971) 4.914 1.322 ( 1.889 -0.000 0.028) 1.889 1.353 ( 1.555 -0.000 2.596) 3.026 1.375 ( 3.911 -0.000 3.047) 4.958 1.440 ( -0.893 0.000 -0.363) 0.965 1.537 ( -1.494 0.000 0.782) 1.687 1.539 ( -1.115 0.000 0.343) 1.167 1.577 ( 4.738 -0.000 1.981) 5.135 1.666 ( -3.483 0.000 1.836) 3.937 1.816 ( -3.073 0.000 2.593) 4.021 1.904 ( 11.108 -0.000 4.403) 11.949 1.983 ( 4.354 -0.000 -2.937) 5.252 2.080 ( 8.634 -0.000 -0.103) 8.634 2.082 ( 3.634 -0.000 -0.360) 3.652 2.374 ( 1.303 -0.000 -12.411) 12.479 2.686 ( -3.100 0.000 1.981) 3.679 2.766 ( 1.497 -0.000 1.609) 2.198 2.823 ( -2.159 0.000 -1.363) 2.553 2.915 ( 3.141 -0.000 -2.925) 4.292 3.095 ( 0.396 -0.000 1.025) 1.099 3.182 ( -1.764 0.000 -2.921) 3.412 3.341 ( -1.379 0.000 4.333) 4.547 3.341 ( 0.343 -0.000 3.142) 3.161 3.595 ( -1.005 0.000 3.762) 3.894 3.670 ( -5.335 0.000 -0.530) 5.361 3.759 ( 3.029 -0.000 0.833) 3.142 3.801 ( 2.684 -0.000 -0.797) 2.799 4.210 ( -1.160 0.000 3.430) 3.621 4.305 ( 1.739 -0.000 1.742) 2.462 4.472 ( -5.216 0.000 -3.956) 6.547 4.509 ( 0.106 -0.000 -4.346) 4.347 4.947 ( -1.774 0.000 3.347) 3.788 5.055 ( 0.372 -0.000 -1.009) 1.075 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.980 ( -0.473 0.168 0.117) 0.515 1.022 ( -0.908 -0.176 -1.163) 1.486 1.190 ( -0.318 2.264 4.815) 5.331 1.248 ( -1.552 0.715 2.251) 2.826 1.329 ( -1.472 0.253 -0.518) 1.581 1.388 ( 1.014 0.755 1.099) 1.675 1.443 ( 0.467 -0.445 0.604) 0.883 1.469 ( 4.512 -0.481 2.324) 5.099 1.515 ( 0.820 0.482 2.534) 2.707 1.540 ( 1.441 -0.913 0.851) 1.906 1.647 ( 1.847 -0.808 1.893) 2.765 1.692 ( 5.711 0.218 0.729) 5.761 1.743 ( -4.369 -0.400 0.640) 4.434 2.006 ( 0.576 -0.505 1.562) 1.739 2.032 ( 1.303 -0.473 -3.337) 3.614 2.183 ( 6.172 -0.033 1.465) 6.344 2.199 ( 3.841 -0.034 -0.129) 3.843 2.389 ( 0.045 0.070 -11.785) 11.786 2.613 ( -3.693 0.060 1.856) 4.134 2.712 ( -3.855 -0.053 -1.863) 4.282 2.856 ( 3.153 0.056 3.783) 4.925 2.967 ( 2.008 0.005 -0.731) 2.137 3.123 ( 1.912 0.046 -1.548) 2.461 3.175 ( 0.419 0.058 -2.806) 2.837 3.346 ( 1.920 0.023 5.913) 6.217 3.364 ( 1.726 -0.010 2.701) 3.205 3.557 ( -2.644 0.018 2.432) 3.592 3.559 ( -6.008 0.065 0.171) 6.011 3.814 ( 2.538 -0.012 0.656) 2.622 3.850 ( 2.312 0.049 -0.709) 2.419 4.187 ( -1.220 0.021 2.973) 3.214 4.324 ( 0.426 0.069 1.900) 1.949 4.392 ( -3.136 -0.032 -3.468) 4.675 4.504 ( -0.526 0.195 -4.478) 4.513 4.921 ( -0.911 0.030 3.576) 3.690 5.058 ( -0.060 0.122 -1.799) 1.805 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.981 ( 1.112 0.545 0.453) 1.319 1.013 ( -0.057 -1.873 -0.926) 2.090 1.112 ( -4.334 5.161 4.738) 8.238 1.222 ( -1.646 -1.599 1.802) 2.918 1.259 ( -5.914 -1.875 0.800) 6.255 1.374 ( -1.853 0.085 -0.441) 1.907 1.455 ( 0.570 -1.139 0.215) 1.292 1.500 ( 0.918 -0.296 1.976) 2.199 1.591 ( 3.744 0.094 0.653) 3.801 1.604 ( 1.697 -0.500 7.522) 7.727 1.637 ( -1.997 0.686 -4.868) 5.306 1.697 ( 1.329 1.468 2.311) 3.043 1.766 ( 0.701 -0.761 -0.223) 1.058 2.017 ( 1.672 1.425 0.282) 2.214 2.058 ( 1.504 -1.598 -1.390) 2.598 2.231 ( -0.126 -0.052 0.412) 0.434 2.255 ( 1.101 0.982 0.391) 1.526 2.379 ( -0.839 -0.581 -11.805) 11.849 2.573 ( -0.211 -0.027 1.674) 1.687 2.680 ( 0.424 0.025 -2.295) 2.334 2.886 ( -0.317 -0.017 3.720) 3.734 2.986 ( -0.046 0.006 -0.127) 0.135 3.141 ( -0.273 -0.012 -2.196) 2.213 3.178 ( -0.295 0.006 -2.499) 2.516 3.384 ( -0.345 0.009 7.580) 7.588 3.388 ( 0.008 -0.007 2.432) 2.432 3.480 ( 0.120 -0.002 -1.023) 1.030 3.523 ( 0.018 0.003 2.018) 2.018 3.842 ( 0.099 0.005 0.383) 0.395 3.874 ( -0.136 0.003 -0.750) 0.763 4.172 ( -0.097 0.002 2.843) 2.844 4.325 ( -0.353 -0.042 2.029) 2.060 4.362 ( 0.174 0.039 -3.471) 3.475 4.491 ( -0.691 0.003 -4.228) 4.284 4.912 ( -0.083 0.001 3.347) 3.348 5.052 ( -0.439 0.000 -2.120) 2.165 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.997 ( -1.048 0.844 1.627) 2.111 1.008 ( -4.743 -0.913 4.460) 6.574 1.046 ( 2.703 -0.544 -1.059) 2.954 1.163 ( -4.347 -3.111 1.531) 5.561 1.204 ( -0.870 -2.918 -1.002) 3.205 1.321 ( -4.189 -1.573 -2.116) 4.950 1.474 ( -1.074 0.418 2.509) 2.762 1.483 ( -4.091 -0.087 3.364) 5.297 1.521 ( -1.305 0.180 0.796) 1.540 1.632 ( -0.642 1.512 -1.212) 2.042 1.668 ( -1.250 2.791 2.420) 3.900 1.724 ( 4.346 0.054 1.498) 4.597 1.773 ( 0.974 -1.038 -1.105) 1.802 2.048 ( 2.052 1.874 -0.421) 2.811 2.092 ( 0.633 0.279 0.431) 0.815 2.190 ( -4.638 -0.351 1.439) 4.869 2.221 ( -3.911 1.675 -0.608) 4.298 2.371 ( -0.255 -0.726 -12.208) 12.232 2.606 ( 3.397 -0.155 1.514) 3.722 2.718 ( 3.320 0.106 -2.794) 4.341 2.849 ( -2.991 -0.135 3.346) 4.490 2.966 ( -1.997 -0.041 -1.371) 2.423 3.118 ( -1.817 -0.120 -1.308) 2.242 3.168 ( -0.472 -0.160 -2.495) 2.545 3.343 ( -1.779 -0.078 5.998) 6.257 3.365 ( -1.652 0.012 2.744) 3.203 3.550 ( 4.981 -0.176 0.130) 4.986 3.556 ( 2.374 -0.036 2.148) 3.202 3.816 ( -2.579 0.052 0.375) 2.607 3.845 ( -2.734 -0.132 -0.628) 2.808 4.185 ( 1.166 -0.058 2.922) 3.146 4.314 ( -0.824 -0.243 1.374) 1.620 4.397 ( 3.459 0.144 -3.204) 4.717 4.479 ( -0.756 -0.571 -3.638) 3.759 4.919 ( 0.814 -0.035 2.780) 2.897 5.042 ( -0.698 -0.353 -1.929) 2.082 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.892 ( -8.419 -4.533 3.850) 10.308 0.957 ( -2.673 0.696 0.782) 2.871 1.090 ( -1.265 -4.598 1.012) 4.875 1.119 ( -2.308 0.299 -1.156) 2.599 1.230 ( -0.579 -3.293 -1.611) 3.712 1.260 ( -0.060 -3.688 -3.215) 4.893 1.345 ( -6.828 -0.279 8.698) 11.061 1.459 ( -3.253 1.337 1.663) 3.890 1.512 ( 0.231 0.056 -0.438) 0.498 1.562 ( -3.927 2.219 -0.182) 4.514 1.651 ( 0.920 2.975 1.128) 3.312 1.782 ( 0.814 0.718 -0.954) 1.445 1.809 ( 1.919 -0.998 1.992) 2.941 2.031 ( -7.552 3.195 1.453) 8.328 2.051 ( -7.742 0.222 -0.158) 7.747 2.059 ( -2.857 1.287 0.211) 3.140 2.114 ( -5.058 1.010 -0.431) 5.176 2.374 ( 0.229 0.104 -12.259) 12.261 2.679 ( 3.325 -0.220 1.629) 3.709 2.760 ( -0.775 -0.204 1.048) 1.320 2.828 ( 2.175 0.122 -1.431) 2.606 2.919 ( -2.643 0.091 -3.158) 4.120 3.095 ( -0.140 0.021 1.116) 1.125 3.178 ( 1.899 -0.106 -2.816) 3.398 3.341 ( 1.584 0.010 4.418) 4.694 3.344 ( -0.159 0.081 3.240) 3.245 3.587 ( 0.609 -0.238 3.278) 3.343 3.642 ( 4.178 -0.858 -0.458) 4.290 3.758 ( -3.147 -0.039 0.526) 3.191 3.784 ( -3.662 -0.528 -0.386) 3.720 4.208 ( 1.162 -0.071 3.313) 3.512 4.291 ( -1.967 -0.453 1.395) 2.453 4.460 ( -0.473 -0.826 -2.637) 2.803 4.490 ( 4.995 -0.124 -4.110) 6.469 4.943 ( 1.802 0.004 2.079) 2.752 5.031 ( -0.772 -0.792 -1.128) 1.579 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.736 ( -10.001 -3.727 4.704) 11.664 0.891 ( -4.767 1.369 1.765) 5.264 1.008 ( -7.869 -2.751 -4.660) 9.550 1.054 ( -3.860 -0.363 -1.018) 4.008 1.238 ( -3.649 -4.591 10.608) 12.121 1.255 ( -1.206 -2.572 1.454) 3.191 1.317 ( 1.535 -4.876 -1.028) 5.214 1.407 ( -1.042 2.158 0.051) 2.397 1.440 ( -4.013 1.526 0.884) 4.383 1.559 ( 1.926 1.725 -1.681) 3.084 1.634 ( -2.809 1.794 1.491) 3.651 1.726 ( -6.273 0.588 -0.927) 6.368 1.809 ( -6.479 0.594 1.689) 6.722 1.827 ( -12.729 0.246 0.121) 12.732 1.873 ( -1.397 0.428 2.341) 2.760 1.998 ( -4.396 3.120 0.990) 5.481 2.024 ( -3.943 1.330 -1.390) 4.387 2.375 ( 0.284 0.973 -12.822) 12.862 2.700 ( -1.518 -0.010 1.615) 2.217 2.736 ( -1.047 0.383 1.571) 1.926 2.846 ( -1.213 0.677 -3.131) 3.425 2.881 ( -1.053 0.524 -4.268) 4.427 3.117 ( 2.209 -0.012 3.069) 3.781 3.217 ( 0.229 -0.156 -2.156) 2.173 3.389 ( 6.105 0.122 2.418) 6.567 3.404 ( 4.898 0.247 2.706) 5.601 3.580 ( -1.295 -0.429 5.006) 5.189 3.682 ( -2.481 -2.056 0.043) 3.222 3.721 ( -2.285 -1.072 0.176) 2.530 3.737 ( 1.753 -0.233 -0.815) 1.947 4.226 ( 0.375 -0.341 3.135) 3.176 4.241 ( -3.448 -0.612 1.679) 3.883 4.439 ( -2.011 -1.885 -0.813) 2.874 4.605 ( 6.641 0.698 -5.817) 8.856 4.986 ( 2.659 0.064 1.665) 3.138 5.025 ( -0.080 -0.967 0.278) 1.009 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.564 ( -8.588 0.692 5.871) 10.426 0.743 ( -8.746 4.097 5.992) 11.366 0.876 ( -7.208 -1.994 -5.575) 9.328 0.996 ( -2.229 0.119 -2.663) 3.474 1.152 ( -9.766 -2.266 12.720) 16.196 1.213 ( -3.721 -1.291 4.559) 6.024 1.330 ( -3.595 0.034 0.864) 3.698 1.353 ( -1.023 -2.166 -1.171) 2.666 1.432 ( 0.035 0.559 -3.451) 3.496 1.509 ( -5.448 -1.731 2.434) 6.213 1.559 ( -6.128 -0.431 1.497) 6.323 1.608 ( -3.267 -0.084 -2.181) 3.929 1.651 ( -2.885 0.070 -1.438) 3.224 1.686 ( -5.587 -0.150 -1.390) 5.760 1.871 ( -1.139 0.705 2.288) 2.651 1.896 ( -3.996 2.121 -0.005) 4.524 1.960 ( -0.936 1.904 1.457) 2.573 2.383 ( 1.329 1.363 -13.685) 13.817 2.636 ( -4.516 0.190 1.200) 4.677 2.703 ( -3.143 0.894 -1.365) 3.541 2.798 ( -1.922 1.239 -0.738) 2.403 2.867 ( -0.348 0.971 -5.219) 5.320 3.159 ( 1.195 -0.359 2.172) 2.505 3.168 ( -4.792 -0.307 0.648) 4.845 3.507 ( 5.691 0.497 2.013) 6.057 3.525 ( 4.742 -0.316 1.442) 4.967 3.561 ( -0.327 -0.970 5.225) 5.325 3.631 ( -2.058 -4.256 2.081) 5.165 3.713 ( 1.230 -0.329 0.460) 1.354 3.779 ( 1.758 -0.108 -1.980) 2.649 4.158 ( -5.198 -0.600 1.693) 5.499 4.224 ( -2.316 -2.333 0.733) 3.368 4.411 ( -1.497 -1.340 2.709) 3.373 4.716 ( 5.073 1.059 -8.160) 9.667 5.034 ( 2.152 -0.510 2.849) 3.607 5.051 ( 2.852 0.142 0.946) 3.008 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.429 ( -3.222 6.965 6.863) 10.295 0.559 ( -7.255 6.390 9.989) 13.901 0.761 ( -5.414 0.702 -5.690) 7.885 0.889 ( -12.431 2.938 15.596) 20.159 0.962 ( -2.644 2.222 -5.295) 6.322 1.176 ( -1.208 -1.681 4.340) 4.809 1.263 ( -3.487 0.669 3.134) 4.736 1.303 ( -5.657 -2.096 0.459) 6.050 1.353 ( -3.691 -2.829 -1.925) 5.033 1.498 ( 0.613 -2.846 0.374) 2.935 1.517 ( -1.233 -2.565 0.020) 2.846 1.553 ( -1.527 -2.748 -0.009) 3.143 1.588 ( -2.974 1.150 -0.910) 3.316 1.669 ( 1.213 1.120 -3.667) 4.021 1.825 ( -0.915 2.490 -1.487) 3.041 1.855 ( -0.813 -0.912 -1.043) 1.607 1.974 ( 2.512 1.182 3.632) 4.571 2.411 ( 2.031 1.227 -14.652) 14.843 2.552 ( -3.717 0.119 0.729) 3.790 2.609 ( -5.121 0.509 -2.401) 5.678 2.791 ( 1.416 0.901 0.559) 1.769 2.847 ( -1.421 0.903 -4.744) 5.034 3.049 ( -6.656 -0.159 2.886) 7.256 3.153 ( -3.274 -1.458 -1.931) 4.071 3.543 ( -1.207 -4.875 7.144) 8.733 3.556 ( -0.062 -2.285 5.971) 6.394 3.595 ( 3.392 -0.250 2.885) 4.460 3.674 ( 2.028 -0.976 2.822) 3.609 3.788 ( 6.107 -0.487 -1.078) 6.220 3.801 ( 0.796 0.592 -2.183) 2.397 4.057 ( -5.419 -0.339 1.200) 5.561 4.140 ( -8.498 -4.373 -1.683) 9.704 4.406 ( 0.450 0.255 5.749) 5.772 4.777 ( 2.033 0.858 -9.578) 9.829 5.077 ( 2.145 1.103 2.483) 3.461 5.116 ( 3.694 -0.523 1.648) 4.079 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.369 ( -0.000 10.671 5.921) 12.204 0.439 ( -0.000 7.736 11.853) 14.154 0.663 ( -0.000 4.209 10.052) 10.898 0.757 ( -0.000 2.203 7.224) 7.552 0.921 ( -0.000 1.988 -8.655) 8.880 1.195 ( 0.000 -2.147 1.432) 2.581 1.196 ( 0.000 -0.699 4.115) 4.174 1.261 ( 0.000 -0.143 2.668) 2.671 1.325 ( 0.000 -2.226 -1.766) 2.841 1.512 ( 0.000 -1.600 0.621) 1.717 1.526 ( 0.000 -5.091 0.606) 5.127 1.553 ( -0.000 0.615 -0.864) 1.061 1.565 ( 0.000 -2.030 -0.901) 2.221 1.674 ( -0.000 1.566 -3.562) 3.891 1.813 ( -0.000 2.520 -2.040) 3.242 1.857 ( 0.000 -1.486 -2.035) 2.520 2.013 ( -0.000 0.830 0.252) 0.867 2.431 ( -0.000 0.889 -16.260) 16.285 2.513 ( -0.000 0.044 0.549) 0.550 2.550 ( 0.000 -0.069 -0.790) 0.793 2.815 ( -0.000 0.243 0.305) 0.390 2.816 ( -0.000 0.258 0.298) 0.395 2.967 ( -0.000 0.355 3.796) 3.812 3.101 ( 0.000 -2.014 -2.705) 3.372 3.556 ( 0.000 -1.021 4.583) 4.695 3.579 ( 0.000 -5.639 8.330) 10.059 3.633 ( 0.000 -2.114 4.649) 5.107 3.711 ( 0.000 -4.213 5.964) 7.302 3.805 ( -0.000 0.710 -2.006) 2.127 3.890 ( 0.000 -2.392 -1.520) 2.834 3.990 ( -0.000 0.126 0.320) 0.344 4.010 ( -0.000 0.129 -0.391) 0.412 4.411 ( -0.000 0.503 6.062) 6.083 4.791 ( -0.000 0.820 -9.871) 9.905 5.091 ( -0.000 1.671 2.425) 2.945 5.167 ( 0.000 -1.327 0.292) 1.359 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.987 ( 1.732 -0.000 -0.484) 1.798 1.000 ( -0.879 0.000 -0.227) 0.908 1.151 ( -4.560 0.000 5.982) 7.522 1.195 ( -3.551 0.000 2.776) 4.507 1.255 ( -5.151 0.000 -0.712) 5.200 1.374 ( -2.452 0.000 -1.281) 2.766 1.449 ( 1.033 -0.000 0.026) 1.034 1.498 ( 1.089 -0.000 2.356) 2.595 1.591 ( 4.068 -0.000 -0.950) 4.178 1.602 ( 2.038 -0.000 9.374) 9.593 1.641 ( -2.566 0.000 -4.906) 5.536 1.708 ( 2.583 -0.000 1.746) 3.118 1.759 ( -0.113 0.000 0.495) 0.507 2.029 ( 2.852 -0.000 1.269) 3.122 2.046 ( 0.909 -0.000 -2.717) 2.865 2.231 ( -0.226 0.000 0.437) 0.492 2.261 ( 1.478 -0.000 0.823) 1.691 2.375 ( -1.072 0.000 -12.110) 12.157 2.573 ( -0.244 0.000 1.673) 1.691 2.680 ( 0.489 -0.000 -2.312) 2.363 2.886 ( -0.366 0.000 3.717) 3.735 2.986 ( -0.054 0.000 -0.131) 0.142 3.141 ( -0.315 0.000 -2.196) 2.218 3.178 ( -0.341 0.000 -2.495) 2.518 3.384 ( -0.398 0.000 7.587) 7.598 3.388 ( 0.010 -0.000 2.422) 2.422 3.480 ( 0.138 -0.000 -1.023) 1.033 3.523 ( 0.021 -0.000 2.019) 2.019 3.842 ( 0.114 -0.000 0.381) 0.398 3.874 ( -0.157 0.000 -0.750) 0.767 4.172 ( -0.112 0.000 2.843) 2.845 4.325 ( -0.404 0.000 2.001) 2.041 4.362 ( 0.197 -0.000 -3.442) 3.447 4.491 ( -0.797 0.000 -4.228) 4.303 4.912 ( -0.095 0.000 3.347) 3.349 5.052 ( -0.507 0.000 -2.120) 2.180 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.991 ( -1.456 -0.625 2.921) 3.323 1.020 ( -6.759 1.473 4.214) 8.100 1.041 ( 2.490 -0.452 -0.976) 2.712 1.134 ( -3.113 -2.090 1.569) 4.065 1.189 ( -1.406 -0.561 -1.733) 2.301 1.309 ( -4.531 -0.663 -3.244) 5.612 1.478 ( -0.022 0.306 1.010) 1.055 1.481 ( -4.612 -0.234 5.144) 6.913 1.522 ( -1.339 0.108 0.640) 1.488 1.636 ( -0.881 0.009 -0.396) 0.966 1.704 ( 0.019 3.055 1.784) 3.537 1.726 ( 3.388 0.634 1.245) 3.665 1.754 ( 1.335 -2.622 -0.768) 3.041 2.066 ( 1.513 1.320 -1.095) 2.286 2.090 ( 1.883 -0.499 0.740) 2.084 2.187 ( -4.714 -0.143 1.428) 4.927 2.234 ( -4.094 0.750 -0.130) 4.164 2.366 ( 0.063 -0.349 -12.576) 12.581 2.605 ( 3.366 -0.057 1.468) 3.672 2.719 ( 3.202 0.037 -2.924) 4.336 2.848 ( -2.941 -0.048 3.271) 4.399 2.966 ( -2.007 -0.017 -1.478) 2.493 3.117 ( -1.793 -0.044 -1.262) 2.193 3.167 ( -0.485 -0.059 -2.449) 2.497 3.342 ( -1.765 -0.030 6.010) 6.264 3.365 ( -1.640 0.003 2.747) 3.200 3.549 ( 4.836 -0.064 0.117) 4.838 3.555 ( 2.322 -0.013 2.113) 3.139 3.817 ( -2.585 0.021 0.331) 2.606 3.844 ( -2.804 -0.049 -0.613) 2.871 4.184 ( 1.156 -0.021 2.912) 3.133 4.312 ( -0.878 -0.091 1.298) 1.570 4.398 ( 3.520 0.056 -3.173) 4.740 4.475 ( -0.984 -0.212 -3.502) 3.644 4.918 ( 0.819 -0.010 2.654) 2.778 5.040 ( -0.826 -0.131 -1.946) 2.118 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 ( -8.895 -2.638 4.508) 10.315 0.970 ( -2.393 1.938 1.479) 3.417 1.041 ( -2.508 -4.632 1.300) 5.426 1.128 ( -1.398 1.001 -1.871) 2.541 1.202 ( 0.577 -2.215 -2.442) 3.347 1.232 ( -1.532 -1.861 -3.949) 4.626 1.343 ( -7.009 -0.132 8.778) 11.234 1.473 ( -3.095 1.320 2.447) 4.160 1.509 ( -0.338 -0.676 -1.243) 1.454 1.579 ( -2.880 1.129 0.130) 3.096 1.681 ( 0.236 2.717 0.359) 2.750 1.785 ( 0.145 -0.336 -1.645) 1.685 1.799 ( 2.690 -0.736 2.722) 3.897 2.044 ( -10.509 -0.441 1.289) 10.597 2.059 ( -6.275 1.869 0.617) 6.576 2.073 ( -1.043 0.855 -0.640) 1.492 2.123 ( -5.120 0.803 -0.411) 5.199 2.375 ( 0.659 0.094 -12.168) 12.186 2.677 ( 3.360 -0.129 1.538) 3.698 2.758 ( -0.578 -0.125 0.888) 1.067 2.829 ( 2.149 0.063 -1.412) 2.572 2.919 ( -2.508 0.048 -3.205) 4.070 3.095 ( -0.083 0.015 1.141) 1.144 3.177 ( 1.938 -0.061 -2.803) 3.408 3.341 ( 1.683 0.004 4.472) 4.778 3.345 ( -0.146 0.047 3.228) 3.231 3.585 ( 0.520 -0.132 3.165) 3.210 3.635 ( 3.869 -0.500 -0.430) 3.925 3.758 ( -3.233 -0.021 0.461) 3.265 3.779 ( -3.879 -0.313 -0.288) 3.902 4.208 ( 1.158 -0.043 3.276) 3.475 4.287 ( -2.026 -0.268 1.313) 2.429 4.453 ( -1.394 -0.554 -2.259) 2.711 4.489 ( 5.790 0.005 -4.120) 7.107 4.944 ( 1.871 0.038 1.751) 2.563 5.024 ( -0.914 -0.481 -1.130) 1.531 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.707 ( -7.961 -2.080 4.133) 9.208 0.906 ( -3.640 1.483 1.079) 4.075 0.984 ( -7.020 -1.759 -3.707) 8.131 1.042 ( -4.303 -2.177 0.110) 4.823 1.192 ( -3.863 -3.243 6.941) 8.580 1.244 ( -1.518 -1.010 3.681) 4.108 1.275 ( 0.416 -3.084 -0.217) 3.120 1.426 ( -0.391 1.706 0.273) 1.771 1.451 ( -3.560 0.658 0.504) 3.655 1.574 ( 1.384 1.283 -2.405) 3.057 1.653 ( -3.235 1.966 0.772) 3.863 1.728 ( -6.226 -0.176 -1.204) 6.344 1.807 ( -10.586 -0.413 2.110) 10.803 1.831 ( -6.745 0.084 0.843) 6.798 1.879 ( -4.777 0.685 1.714) 5.121 2.025 ( -5.073 2.199 1.073) 5.632 2.036 ( -2.971 0.991 -1.507) 3.476 2.384 ( 0.554 0.731 -12.561) 12.595 2.699 ( -1.385 -0.022 1.598) 2.115 2.740 ( -0.782 0.279 1.623) 1.823 2.853 ( -0.738 0.530 -3.137) 3.266 2.885 ( -0.853 0.371 -4.020) 4.127 3.117 ( 2.115 -0.008 3.083) 3.739 3.216 ( 0.197 -0.110 -2.150) 2.162 3.390 ( 6.082 0.105 2.410) 6.543 3.406 ( 5.022 0.176 2.713) 5.711 3.576 ( -1.304 -0.287 4.894) 5.073 3.661 ( -3.752 -1.886 0.290) 4.209 3.713 ( -1.762 -0.568 0.447) 1.904 3.735 ( 1.466 -0.153 -0.758) 1.657 4.223 ( 0.070 -0.244 2.956) 2.967 4.236 ( -3.558 -0.495 1.546) 3.911 4.424 ( -2.018 -1.231 0.038) 2.364 4.611 ( 6.829 0.445 -5.867) 9.014 4.987 ( 2.715 0.250 1.165) 2.965 5.016 ( -0.019 -0.872 0.384) 0.953 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 ( -4.807 2.751 4.123) 6.905 0.786 ( -7.705 4.352 5.880) 10.625 0.855 ( -6.081 -2.028 -5.517) 8.458 0.994 ( -2.108 -0.479 0.491) 2.217 1.112 ( -7.508 -5.292 10.486) 13.940 1.204 ( -2.575 -0.328 5.294) 5.896 1.298 ( -1.188 -4.413 -1.504) 4.811 1.367 ( -3.133 3.027 0.886) 4.446 1.447 ( -1.718 1.953 -3.164) 4.096 1.495 ( -6.413 -1.185 1.599) 6.714 1.551 ( -8.084 -1.214 0.724) 8.207 1.608 ( -5.548 0.141 0.201) 5.554 1.644 ( -1.193 -0.824 -2.634) 3.006 1.692 ( -5.422 1.009 -1.637) 5.752 1.875 ( -0.642 0.164 3.110) 3.180 1.918 ( -4.207 2.212 0.542) 4.783 1.974 ( -1.975 0.901 0.612) 2.256 2.396 ( 1.370 1.154 -13.370) 13.489 2.638 ( -4.483 0.159 1.270) 4.662 2.711 ( -2.964 0.806 -1.253) 3.317 2.810 ( -1.938 1.164 -0.624) 2.345 2.876 ( -0.193 0.822 -4.585) 4.663 3.155 ( 1.056 -0.307 2.071) 2.345 3.165 ( -5.008 -0.254 0.524) 5.042 3.509 ( 4.724 -0.198 1.893) 5.093 3.522 ( 3.464 -0.081 2.455) 4.246 3.550 ( -2.261 -1.227 5.285) 5.878 3.592 ( 0.538 -3.265 2.821) 4.348 3.709 ( 1.275 -0.301 0.612) 1.446 3.778 ( 2.120 0.001 -1.886) 2.838 4.153 ( -5.142 -0.514 1.545) 5.394 4.203 ( -3.593 -1.863 0.670) 4.102 4.401 ( -0.526 -0.684 3.961) 4.054 4.724 ( 4.996 0.716 -8.292) 9.707 5.030 ( 2.349 -0.383 2.902) 3.753 5.053 ( 3.178 0.156 0.575) 3.233 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.509 ( 0.034 8.803 4.239) 9.770 0.622 ( -5.987 6.153 9.476) 12.786 0.765 ( -4.116 0.215 -4.468) 6.079 0.907 ( -9.644 0.316 12.861) 16.078 0.986 ( -2.744 2.383 -1.519) 3.939 1.162 ( -1.817 -0.896 4.248) 4.706 1.257 ( -4.793 -2.066 0.006) 5.219 1.293 ( -3.779 0.253 3.730) 5.316 1.326 ( -3.990 -2.283 -1.415) 4.810 1.464 ( -3.239 -4.079 0.236) 5.214 1.493 ( -0.540 -1.764 0.333) 1.874 1.534 ( -0.070 -1.111 0.176) 1.127 1.599 ( -3.391 1.096 -1.401) 3.830 1.677 ( 1.794 0.488 -4.498) 4.867 1.841 ( -1.646 -0.495 -0.096) 1.721 1.854 ( -1.249 2.017 -1.873) 3.023 1.981 ( 2.123 0.144 3.785) 4.343 2.423 ( 1.849 1.158 -14.181) 14.348 2.553 ( -3.785 0.127 0.763) 3.863 2.615 ( -5.591 0.517 -2.326) 6.077 2.800 ( 1.095 0.903 0.833) 1.646 2.856 ( -1.724 0.861 -4.099) 4.529 3.048 ( -6.358 -0.062 2.746) 6.926 3.137 ( -4.210 -1.681 -1.898) 4.914 3.474 ( -3.106 -6.781 13.404) 15.339 3.551 ( 0.593 -0.170 4.833) 4.872 3.600 ( 3.453 0.677 2.114) 4.105 3.667 ( 2.245 -0.589 2.345) 3.299 3.781 ( 5.538 -0.925 -1.155) 5.732 3.807 ( 1.106 0.608 -2.104) 2.453 4.054 ( -5.172 -0.305 1.056) 5.288 4.105 ( -7.337 -2.601 -0.570) 7.806 4.409 ( 0.837 0.338 6.125) 6.192 4.783 ( 1.745 0.443 -9.333) 9.505 5.087 ( 2.924 0.878 2.284) 3.813 5.113 ( 3.257 -0.161 1.330) 3.521 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.477 ( -0.000 10.665 4.936) 11.752 0.521 ( -0.000 8.240 9.696) 12.725 0.699 ( -0.000 2.760 -0.009) 2.760 0.788 ( -0.000 3.715 16.223) 16.643 0.944 ( -0.000 2.488 -7.671) 8.064 1.171 ( 0.000 -2.458 0.990) 2.650 1.188 ( 0.000 -0.929 3.365) 3.491 1.262 ( -0.000 0.297 5.841) 5.849 1.300 ( 0.000 -2.821 -1.669) 3.278 1.467 ( 0.000 -6.513 0.316) 6.521 1.494 ( 0.000 -1.861 1.032) 2.128 1.551 ( 0.000 -0.812 -0.757) 1.110 1.559 ( -0.000 0.568 -1.298) 1.417 1.690 ( -0.000 1.381 -4.446) 4.656 1.828 ( -0.000 0.248 -1.025) 1.054 1.848 ( -0.000 0.032 -3.400) 3.400 2.016 ( 0.000 -0.090 0.920) 0.925 2.440 ( -0.000 0.911 -15.412) 15.438 2.514 ( -0.000 0.054 0.514) 0.517 2.549 ( 0.000 -0.075 -0.780) 0.784 2.818 ( -0.000 0.289 0.288) 0.407 2.819 ( -0.000 0.286 0.284) 0.403 2.971 ( -0.000 0.509 3.862) 3.895 3.080 ( 0.000 -2.117 -1.570) 2.636 3.490 ( 0.000 -8.164 17.326) 19.153 3.560 ( 0.000 -0.206 4.879) 4.883 3.630 ( -0.000 0.522 2.400) 2.456 3.691 ( 0.000 -0.949 3.350) 3.482 3.813 ( -0.000 0.845 -2.200) 2.356 3.867 ( 0.000 -2.364 -1.475) 2.787 3.992 ( -0.000 0.145 0.325) 0.356 4.011 ( -0.000 0.149 -0.387) 0.414 4.416 ( -0.000 0.564 6.319) 6.345 4.797 ( -0.000 0.321 -9.438) 9.443 5.108 ( -0.000 1.635 1.634) 2.311 5.156 ( 0.000 -0.827 0.885) 1.211 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 ( -9.036 0.000 4.738) 10.203 0.991 ( -0.798 0.000 3.551) 3.640 1.007 ( -4.311 0.000 -0.556) 4.347 1.134 ( -1.659 0.000 -1.852) 2.487 1.189 ( 1.518 -0.000 -2.822) 3.205 1.223 ( -2.181 0.000 -4.268) 4.793 1.343 ( -7.049 0.000 8.796) 11.272 1.481 ( -3.326 0.000 3.666) 4.950 1.503 ( -0.206 0.000 -2.441) 2.449 1.585 ( -2.508 0.000 0.205) 2.517 1.697 ( -0.304 0.000 0.072) 0.313 1.780 ( 0.104 -0.000 -1.950) 1.953 1.796 ( 3.067 -0.000 3.100) 4.361 2.042 ( -10.594 0.000 1.428) 10.690 2.070 ( -6.672 0.000 1.069) 6.757 2.075 ( -0.777 0.000 -1.393) 1.595 2.128 ( -4.886 0.000 -0.357) 4.899 2.376 ( 0.818 -0.000 -12.128) 12.155 2.677 ( 3.371 -0.000 1.504) 3.691 2.758 ( -0.504 0.000 0.826) 0.968 2.829 ( 2.136 -0.000 -1.400) 2.554 2.919 ( -2.457 0.000 -3.222) 4.051 3.095 ( -0.063 0.000 1.150) 1.152 3.177 ( 1.952 -0.000 -2.799) 3.413 3.341 ( 1.718 -0.000 4.491) 4.809 3.345 ( -0.138 0.000 3.224) 3.227 3.584 ( 0.488 -0.000 3.125) 3.163 3.633 ( 3.752 -0.000 -0.418) 3.776 3.758 ( -3.268 0.000 0.438) 3.297 3.778 ( -3.956 0.000 -0.252) 3.964 4.207 ( 1.156 -0.000 3.262) 3.461 4.286 ( -2.049 0.000 1.283) 2.417 4.450 ( -1.623 0.000 -2.128) 2.676 4.490 ( 5.976 -0.000 -4.118) 7.258 4.944 ( 1.906 -0.000 1.628) 2.507 5.022 ( -0.974 0.000 -1.127) 1.489 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.694 ( -6.440 -0.613 3.545) 7.377 0.918 ( -4.333 0.733 -1.211) 4.558 0.975 ( -2.490 -0.102 1.348) 2.833 1.017 ( -7.312 -2.013 -1.593) 7.749 1.175 ( -5.553 -0.510 8.122) 9.852 1.230 ( 1.393 -1.258 -1.767) 2.578 1.260 ( -1.938 -0.377 3.687) 4.182 1.439 ( 0.076 0.840 1.135) 1.414 1.453 ( -3.378 -0.085 -0.635) 3.438 1.583 ( 1.123 0.478 -2.779) 3.035 1.669 ( -3.605 0.965 0.267) 3.742 1.725 ( -6.335 -0.296 -1.073) 6.432 1.805 ( -12.894 -0.109 1.824) 13.023 1.830 ( -2.663 -0.164 1.911) 3.282 1.884 ( -7.072 0.319 1.109) 7.165 2.040 ( -5.345 0.814 1.063) 5.510 2.043 ( -2.643 0.335 -1.502) 3.058 2.389 ( 0.697 0.271 -12.400) 12.422 2.699 ( -1.308 -0.011 1.582) 2.053 2.742 ( -0.628 0.102 1.647) 1.766 2.856 ( -0.428 0.203 -3.164) 3.199 2.888 ( -0.748 0.132 -3.877) 3.951 3.117 ( 2.061 -0.003 3.094) 3.717 3.215 ( 0.180 -0.040 -2.147) 2.155 3.391 ( 6.089 0.043 2.397) 6.544 3.407 ( 5.085 0.063 2.711) 5.763 3.574 ( -1.291 -0.097 4.837) 5.007 3.647 ( -4.572 -0.752 0.595) 4.672 3.710 ( -1.547 -0.180 0.517) 1.641 3.734 ( 1.395 -0.058 -0.763) 1.591 4.221 ( -0.028 -0.085 2.875) 2.877 4.232 ( -3.714 -0.195 1.438) 3.988 4.415 ( -1.962 -0.423 0.499) 2.068 4.614 ( 6.926 0.153 -5.883) 9.089 4.990 ( 2.955 0.208 0.761) 3.058 5.009 ( -0.186 -0.429 0.570) 0.737 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.612 ( -1.677 2.701 1.818) 3.663 0.827 ( -7.647 3.552 5.142) 9.876 0.838 ( -4.969 -1.325 -4.589) 6.892 0.986 ( -0.835 -1.189 2.698) 3.064 1.061 ( -7.329 -4.253 10.793) 13.722 1.207 ( -2.301 0.713 5.321) 5.841 1.258 ( -0.830 -3.373 -1.895) 3.957 1.395 ( -2.478 2.159 0.000) 3.287 1.466 ( -2.508 1.802 -2.331) 3.869 1.487 ( -7.220 -0.422 0.500) 7.250 1.535 ( -9.546 -1.929 0.095) 9.740 1.609 ( -8.270 -0.021 2.237) 8.567 1.640 ( 1.036 -0.033 -3.608) 3.754 1.701 ( -5.438 0.683 -1.802) 5.769 1.875 ( -0.770 -0.026 3.423) 3.509 1.938 ( -3.428 1.598 1.808) 4.192 1.979 ( -3.272 0.016 -0.528) 3.315 2.405 ( 1.389 0.659 -13.127) 13.216 2.639 ( -4.453 0.089 1.315) 4.644 2.718 ( -2.805 0.480 -1.183) 3.081 2.820 ( -1.980 0.726 -0.615) 2.197 2.882 ( -0.076 0.463 -4.116) 4.143 3.153 ( 0.950 -0.184 1.969) 2.194 3.163 ( -5.177 -0.132 0.441) 5.197 3.502 ( -1.159 -1.058 3.162) 3.530 3.524 ( 3.189 0.382 3.247) 4.567 3.539 ( 0.012 -0.996 3.986) 4.108 3.570 ( 3.390 -1.231 3.456) 4.996 3.707 ( 1.271 -0.179 0.712) 1.467 3.778 ( 2.356 0.023 -1.871) 3.009 4.149 ( -5.099 -0.292 1.443) 5.307 4.188 ( -4.198 -0.991 0.665) 4.365 4.397 ( 0.077 -0.271 4.590) 4.598 4.730 ( 4.903 0.354 -8.326) 9.669 5.027 ( 2.466 -0.198 2.930) 3.835 5.054 ( 3.456 0.101 0.355) 3.475 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.596 ( 2.167 8.319 1.133) 8.671 0.677 ( -5.205 4.494 7.607) 10.254 0.767 ( -3.272 0.238 -1.590) 3.646 0.896 ( -7.881 -2.166 13.654) 15.913 1.004 ( -0.967 0.945 -0.038) 1.353 1.159 ( -2.484 0.295 3.358) 4.187 1.229 ( -4.142 -3.359 -0.282) 5.340 1.299 ( -4.305 0.049 2.927) 5.206 1.316 ( -4.149 1.032 -0.031) 4.275 1.421 ( -5.415 -4.312 0.584) 6.947 1.483 ( -1.336 -0.317 1.390) 1.955 1.527 ( 0.901 -0.530 -0.841) 1.341 1.609 ( -3.747 0.848 -1.689) 4.197 1.678 ( 1.913 -0.158 -4.854) 5.220 1.832 ( -1.997 -0.981 -0.156) 2.230 1.879 ( -2.035 2.566 -1.398) 3.561 1.977 ( 1.966 -0.855 4.254) 4.764 2.433 ( 1.682 0.823 -13.761) 13.888 2.554 ( -3.843 0.097 0.793) 3.925 2.619 ( -6.056 0.375 -2.254) 6.473 2.808 ( 0.794 0.665 1.052) 1.476 2.864 ( -2.022 0.587 -3.517) 4.099 3.048 ( -6.074 0.033 2.649) 6.627 3.121 ( -4.949 -1.387 -1.532) 5.363 3.418 ( -2.868 -4.219 15.226) 16.058 3.550 ( 0.618 -0.115 5.279) 5.317 3.606 ( 3.475 0.560 2.121) 4.110 3.662 ( 2.468 -0.453 2.096) 3.270 3.772 ( 4.979 -0.779 -0.993) 5.136 3.812 ( 1.314 0.439 -2.130) 2.541 4.052 ( -4.951 -0.201 0.949) 5.046 4.086 ( -6.337 -1.299 -0.197) 6.472 4.412 ( 1.061 0.263 6.374) 6.467 4.786 ( 1.508 0.182 -9.005) 9.132 5.094 ( 3.708 0.447 2.510) 4.499 5.113 ( 2.783 0.143 0.819) 2.904 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.578 ( -0.000 9.639 4.914) 10.819 0.597 ( -0.000 6.931 8.207) 10.742 0.718 ( -0.000 1.256 -3.544) 3.760 0.820 ( -0.000 1.985 18.439) 18.545 0.969 ( -0.000 2.419 -6.565) 6.996 1.153 ( 0.000 -0.916 2.845) 2.989 1.178 ( 0.000 -0.908 2.391) 2.558 1.267 ( -0.000 0.753 6.158) 6.204 1.271 ( 0.000 -2.906 -1.571) 3.304 1.403 ( 0.000 -6.117 1.079) 6.211 1.477 ( 0.000 -1.606 1.465) 2.173 1.547 ( 0.000 -0.109 -1.312) 1.317 1.564 ( -0.000 0.396 -1.684) 1.730 1.698 ( -0.000 0.265 -5.078) 5.085 1.822 ( 0.000 -1.091 -1.318) 1.711 1.856 ( -0.000 1.248 -3.020) 3.268 2.012 ( 0.000 -0.831 2.478) 2.613 2.449 ( -0.000 0.724 -14.594) 14.612 2.514 ( -0.000 0.050 0.480) 0.482 2.549 ( 0.000 -0.062 -0.770) 0.772 2.821 ( -0.000 0.257 0.271) 0.374 2.822 ( -0.000 0.237 0.269) 0.359 2.977 ( -0.000 0.539 3.976) 4.012 3.061 ( 0.000 -1.541 -0.335) 1.577 3.425 ( 0.000 -4.933 18.119) 18.778 3.558 ( 0.000 -0.122 5.370) 5.372 3.636 ( -0.000 0.700 2.160) 2.271 3.684 ( 0.000 -0.502 2.736) 2.781 3.821 ( -0.000 0.673 -2.296) 2.392 3.845 ( 0.000 -1.936 -1.350) 2.360 3.993 ( -0.000 0.126 0.331) 0.354 4.013 ( -0.000 0.128 -0.383) 0.403 4.421 ( -0.000 0.473 6.558) 6.575 4.798 ( -0.000 0.057 -8.867) 8.868 5.123 ( -0.000 1.334 1.227) 1.813 5.150 ( 0.000 -0.455 1.180) 1.265 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.627 ( -0.396 0.000 0.611) 0.728 0.830 ( -5.457 0.000 -5.772) 7.943 0.848 ( -7.190 0.000 6.629) 9.780 0.977 ( 0.899 -0.000 2.832) 2.971 1.039 ( -8.380 0.000 12.018) 14.651 1.213 ( -2.185 0.000 6.060) 6.442 1.238 ( -0.845 0.000 -2.946) 3.065 1.406 ( -1.946 0.000 -0.706) 2.070 1.478 ( 2.521 -0.000 -1.307) 2.840 1.485 ( -12.389 0.000 -0.497) 12.399 1.522 ( -10.572 0.000 0.040) 10.572 1.608 ( -8.633 0.000 2.467) 8.979 1.641 ( 1.291 -0.000 -3.543) 3.771 1.705 ( -5.468 0.000 -1.857) 5.775 1.875 ( -0.876 0.000 3.507) 3.615 1.947 ( -2.654 0.000 2.893) 3.926 1.978 ( -4.199 0.000 -1.525) 4.468 2.409 ( 1.395 -0.000 -13.035) 13.110 2.640 ( -4.441 0.000 1.330) 4.636 2.720 ( -2.739 0.000 -1.159) 2.975 2.824 ( -2.003 0.000 -0.633) 2.100 2.885 ( -0.032 0.000 -3.942) 3.942 3.152 ( 0.892 -0.000 1.923) 2.119 3.162 ( -5.223 0.000 0.414) 5.239 3.495 ( -4.205 0.000 4.099) 5.872 3.528 ( 1.480 -0.000 4.269) 4.518 3.533 ( 4.192 -0.000 2.235) 4.750 3.564 ( 3.614 -0.000 3.792) 5.238 3.706 ( 1.266 -0.000 0.746) 1.469 3.779 ( 2.439 -0.000 -1.874) 3.076 4.147 ( -5.082 0.000 1.407) 5.273 4.183 ( -4.363 0.000 0.664) 4.413 4.395 ( 0.274 -0.000 4.779) 4.787 4.732 ( 4.864 -0.000 -8.329) 9.645 5.026 ( 2.508 -0.000 2.940) 3.865 5.055 ( 3.560 -0.000 0.282) 3.572 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.663 ( 4.073 4.242 -2.463) 6.376 0.707 ( -4.828 1.465 4.437) 6.719 0.769 ( -3.350 0.063 1.843) 3.824 0.873 ( -7.959 -1.727 17.288) 19.110 1.007 ( 1.227 -0.036 0.534) 1.339 1.170 ( -3.424 1.794 1.140) 4.030 1.196 ( -3.064 -3.054 1.016) 4.443 1.295 ( -4.328 -0.274 0.886) 4.426 1.341 ( -5.128 3.425 1.610) 6.374 1.379 ( -5.694 -4.051 1.189) 7.088 1.484 ( -2.992 0.185 2.268) 3.758 1.523 ( 1.767 -0.247 -1.939) 2.635 1.615 ( -3.986 0.345 -1.802) 4.388 1.676 ( 1.820 -0.181 -4.907) 5.237 1.825 ( -2.262 -0.437 -0.061) 2.305 1.900 ( -2.814 1.409 -1.684) 3.569 1.967 ( 2.315 -0.806 5.049) 5.613 2.438 ( 1.584 0.298 -13.518) 13.614 2.555 ( -3.874 0.036 0.810) 3.958 2.622 ( -6.355 0.135 -2.211) 6.731 2.813 ( 0.606 0.245 1.169) 1.340 2.868 ( -2.214 0.202 -3.170) 3.872 3.048 ( -5.896 0.035 2.602) 6.445 3.111 ( -5.283 -0.543 -1.145) 5.433 3.390 ( -2.380 -1.388 15.723) 15.963 3.549 ( 0.624 -0.043 5.560) 5.595 3.610 ( 3.501 0.212 2.170) 4.125 3.659 ( 2.602 -0.183 1.961) 3.264 3.766 ( 4.636 -0.295 -0.846) 4.722 3.816 ( 1.418 0.159 -2.161) 2.590 4.050 ( -4.826 -0.068 0.897) 4.909 4.078 ( -5.818 -0.391 -0.094) 5.832 4.414 ( 1.166 0.098 6.501) 6.606 4.787 ( 1.382 0.046 -8.802) 8.910 5.097 ( 4.121 0.117 2.721) 4.939 5.115 ( 2.549 0.110 0.495) 2.599 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.653 ( -0.000 4.037 7.381) 8.413 0.664 ( -0.000 7.176 4.343) 8.388 0.728 ( -0.000 0.920 -3.670) 3.783 0.820 ( 0.000 -1.854 18.216) 18.310 0.989 ( -0.000 1.580 -5.611) 5.830 1.153 ( -0.000 0.716 4.784) 4.838 1.171 ( 0.000 -0.523 1.394) 1.489 1.245 ( 0.000 -2.066 -1.421) 2.507 1.278 ( -0.000 1.440 4.990) 5.193 1.348 ( 0.000 -4.648 2.494) 5.275 1.464 ( 0.000 -0.915 1.788) 2.009 1.547 ( -0.000 0.139 -1.875) 1.880 1.567 ( -0.000 0.195 -1.948) 1.957 1.697 ( 0.000 -0.360 -5.337) 5.349 1.811 ( 0.000 -0.982 -1.649) 1.919 1.869 ( -0.000 1.279 -2.282) 2.616 2.002 ( 0.000 -0.912 3.845) 3.952 2.454 ( -0.000 0.402 -14.037) 14.043 2.515 ( -0.000 0.030 0.455) 0.456 2.548 ( 0.000 -0.034 -0.762) 0.762 2.823 ( -0.000 0.158 0.259) 0.304 2.823 ( -0.000 0.126 0.258) 0.287 2.981 ( -0.000 0.362 4.086) 4.102 3.050 ( 0.000 -0.751 0.537) 0.923 3.390 ( 0.000 -2.206 17.351) 17.491 3.557 ( 0.000 -0.077 5.821) 5.821 3.642 ( -0.000 0.443 2.171) 2.216 3.680 ( 0.000 -0.291 2.524) 2.541 3.825 ( 0.000 -0.109 -2.028) 2.031 3.831 ( 0.000 -0.613 -1.544) 1.661 3.994 ( -0.000 0.072 0.335) 0.343 4.014 ( -0.000 0.074 -0.379) 0.386 4.425 ( -0.000 0.267 6.720) 6.725 4.798 ( 0.000 -0.018 -8.458) 8.458 5.134 ( -0.000 0.911 1.047) 1.388 5.146 ( 0.000 -0.354 1.347) 1.392 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.674 ( -0.000 0.000 7.124) 7.124 0.703 ( -0.000 0.000 2.475) 2.475 0.738 ( -0.000 0.000 -5.508) 5.508 0.801 ( -0.000 0.000 21.672) 21.672 0.998 ( -0.000 0.000 -5.208) 5.208 1.158 ( -0.000 0.000 5.427) 5.427 1.168 ( -0.000 0.000 0.904) 0.904 1.234 ( 0.000 -0.000 -1.310) 1.310 1.291 ( -0.000 0.000 3.408) 3.408 1.319 ( 0.000 -0.000 4.136) 4.136 1.459 ( -0.000 0.000 1.907) 1.907 1.548 ( -0.000 0.000 -2.122) 2.122 1.568 ( -0.000 0.000 -2.041) 2.041 1.695 ( -0.000 0.000 -5.386) 5.386 1.805 ( -0.000 0.000 -1.584) 1.584 1.876 ( -0.000 0.000 -2.159) 2.159 1.997 ( -0.000 0.000 4.417) 4.417 2.456 ( -0.000 0.000 -13.844) 13.844 2.515 ( -0.000 0.000 0.447) 0.447 2.548 ( -0.000 0.000 -0.759) 0.759 2.824 ( 0.000 -0.018 0.254) 0.255 2.824 ( -0.000 0.018 0.255) 0.256 2.983 ( -0.000 0.000 4.131) 4.131 3.046 ( -0.000 0.000 0.844) 0.844 3.379 ( -0.000 0.000 16.963) 16.963 3.557 ( -0.000 0.000 5.990) 5.990 3.645 ( -0.000 0.000 2.190) 2.190 3.679 ( -0.000 0.000 2.464) 2.464 3.822 ( -0.000 0.000 -1.358) 1.358 3.830 ( 0.000 -0.000 -2.179) 2.179 3.994 ( -0.000 0.000 0.336) 0.336 4.014 ( -0.000 0.000 -0.378) 0.378 4.427 ( -0.000 0.000 6.777) 6.777 4.798 ( -0.000 0.000 -8.313) 8.313 5.140 ( -0.000 0.000 0.644) 0.644 5.143 ( -0.000 0.000 1.758) 1.758 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.474 ( 0.000 0.000 -11.393) 11.393 0.474 ( 0.000 0.000 11.393) 11.393 0.657 ( 0.000 0.000 -12.856) 12.856 0.657 ( 0.000 0.000 12.856) 12.856 1.079 ( 0.000 0.000 -12.530) 12.530 1.079 ( 0.000 0.000 12.530) 12.530 1.291 ( 0.000 0.000 -3.392) 3.392 1.291 ( 0.000 0.000 3.392) 3.392 1.444 ( 0.000 0.000 -12.196) 12.196 1.444 ( 0.000 0.000 12.196) 12.196 1.537 ( 0.000 0.000 -0.400) 0.400 1.537 ( 0.000 0.000 0.400) 0.400 1.624 ( 0.000 0.000 -2.061) 2.061 1.624 ( 0.000 0.000 2.061) 2.061 1.782 ( 0.000 0.000 -3.622) 3.622 1.782 ( 0.000 0.000 3.622) 3.622 2.109 ( 0.000 0.000 -9.307) 9.307 2.109 ( 0.000 0.000 9.307) 9.307 2.530 ( 0.000 0.000 -0.969) 0.969 2.530 ( 0.000 0.000 0.969) 0.969 2.817 ( 0.000 0.000 -0.006) 0.006 2.817 ( 0.000 0.000 0.006) 0.006 3.041 ( 0.000 0.000 -3.729) 3.729 3.041 ( 0.000 0.000 3.729) 3.729 3.612 ( 0.000 0.000 -0.957) 0.957 3.612 ( 0.000 0.000 0.957) 0.957 3.727 ( 0.000 0.000 -3.314) 3.314 3.727 ( 0.000 0.000 3.314) 3.314 3.873 ( 0.000 0.000 -2.330) 2.330 3.873 ( 0.000 0.000 2.330) 2.330 3.998 ( 0.000 0.000 -0.503) 0.503 3.998 ( 0.000 0.000 0.503) 0.503 4.572 ( 0.000 0.000 -9.099) 9.099 4.572 ( 0.000 0.000 9.099) 9.099 5.143 ( 0.000 0.000 -2.684) 2.684 5.143 ( 0.000 0.000 2.684) 2.684 ======================= Grid point 304 (88/129) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.562 ( 8.342 -0.414 -9.639) 12.754 0.562 ( 8.342 -0.414 9.639) 12.754 0.711 ( 4.827 -1.343 -11.400) 12.453 0.711 ( 4.827 -1.343 11.400) 12.453 1.161 ( 7.523 -0.527 -8.975) 11.723 1.161 ( 7.523 -0.527 8.975) 11.723 1.336 ( 4.314 0.686 -2.536) 5.051 1.336 ( 4.314 0.686 2.536) 5.051 1.445 ( 0.239 -0.227 -10.874) 10.879 1.445 ( 0.239 -0.227 10.874) 10.879 1.559 ( 2.014 0.377 -0.918) 2.245 1.559 ( 2.014 0.377 0.918) 2.245 1.616 ( 0.294 1.328 -2.738) 3.058 1.616 ( 0.294 1.328 2.738) 3.058 1.789 ( 0.972 -0.933 -3.297) 3.562 1.789 ( 0.972 -0.933 3.297) 3.562 2.087 ( -2.029 -0.493 -9.791) 10.011 2.087 ( -2.029 -0.493 9.791) 10.011 2.570 ( 3.857 -0.069 -1.098) 4.011 2.570 ( 3.857 -0.069 1.098) 4.011 2.782 ( -1.911 -0.362 -0.572) 2.027 2.782 ( -1.911 -0.362 0.572) 2.027 3.116 ( 5.325 0.268 -2.921) 6.080 3.116 ( 5.325 0.268 2.921) 6.080 3.597 ( -1.604 -0.143 -0.273) 1.634 3.597 ( -1.604 -0.143 0.273) 1.634 3.714 ( -1.771 0.179 -3.550) 3.971 3.714 ( -1.771 0.179 3.550) 3.971 3.773 ( -5.010 0.275 -0.521) 5.045 3.773 ( -5.010 0.275 0.521) 5.045 4.116 ( 7.547 0.462 -3.726) 8.429 4.116 ( 7.547 0.462 3.726) 8.429 4.560 ( -1.360 -0.261 -8.807) 8.916 4.560 ( -1.360 -0.261 8.807) 8.916 5.120 ( -2.180 0.054 -1.840) 2.854 5.120 ( -2.180 0.054 1.840) 2.854 ======================= Grid point 306 (89/129) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.755 ( 11.699 1.707 -7.797) 14.162 0.755 ( 11.699 1.707 7.797) 14.162 0.827 ( 6.133 -1.927 -7.840) 10.139 0.827 ( 6.133 -1.927 7.840) 10.139 1.285 ( 3.244 -1.676 -1.405) 3.912 1.285 ( 3.244 -1.676 1.405) 3.912 1.414 ( 2.433 2.411 -2.210) 4.076 1.414 ( 2.433 2.411 2.210) 4.076 1.499 ( 7.463 1.492 -9.487) 12.163 1.499 ( 7.463 1.492 9.487) 12.163 1.584 ( 1.866 0.665 -0.153) 1.987 1.584 ( 1.866 0.665 0.153) 1.987 1.644 ( 2.779 -0.460 -3.703) 4.653 1.644 ( 2.779 -0.460 3.703) 4.653 1.854 ( 5.361 -1.638 -1.159) 5.724 1.854 ( 5.361 -1.638 1.159) 5.724 2.052 ( -1.847 -0.932 -10.586) 10.787 2.052 ( -1.847 -0.932 10.586) 10.787 2.659 ( 4.946 -0.281 -1.231) 5.104 2.659 ( 4.946 -0.281 1.231) 5.104 2.774 ( 0.590 -0.831 -1.099) 1.499 2.774 ( 0.590 -0.831 1.099) 1.499 3.182 ( 1.502 0.228 -0.095) 1.522 3.182 ( 1.502 0.228 0.095) 1.522 3.530 ( -5.830 -0.211 -0.735) 5.880 3.530 ( -5.830 -0.211 0.735) 5.880 3.679 ( 0.216 0.968 -3.563) 3.698 3.679 ( 0.216 0.968 3.563) 3.698 3.731 ( -0.883 -0.106 -1.516) 1.758 3.731 ( -0.883 -0.106 1.516) 1.758 4.229 ( 4.703 0.791 -3.280) 5.788 4.229 ( 4.703 0.791 3.280) 5.788 4.524 ( -2.629 -0.349 -7.235) 7.706 4.524 ( -2.629 -0.349 7.235) 7.706 5.073 ( -2.405 0.297 -0.270) 2.438 5.073 ( -2.405 0.297 0.270) 2.438 ======================= Grid point 308 (90/129) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.929 ( 4.976 0.078 -1.994) 5.361 0.929 ( 4.976 0.078 1.994) 5.361 0.975 ( 11.091 3.108 -2.938) 11.887 0.975 ( 11.091 3.108 2.938) 11.887 1.328 ( 0.969 -2.316 -1.563) 2.958 1.328 ( 0.969 -2.316 1.563) 2.958 1.420 ( 0.555 2.820 -1.797) 3.390 1.420 ( 0.555 2.820 1.797) 3.390 1.522 ( -0.644 3.367 -2.527) 4.258 1.522 ( -0.644 3.367 2.527) 4.258 1.675 ( 2.173 -0.603 -3.758) 4.383 1.675 ( 2.173 -0.603 3.758) 4.383 1.790 ( 12.112 -2.975 -3.157) 12.865 1.790 ( 12.112 -2.975 3.157) 12.865 1.962 ( 3.718 -0.581 -2.066) 4.293 1.962 ( 3.718 -0.581 2.066) 4.293 2.043 ( 1.343 -1.286 -12.259) 12.400 2.043 ( 1.343 -1.286 12.259) 12.400 2.738 ( 2.775 -0.133 -1.292) 3.064 2.738 ( 2.775 -0.133 1.292) 3.064 2.801 ( 1.708 -0.641 -1.147) 2.155 2.801 ( 1.708 -0.641 1.147) 2.155 3.171 ( -2.313 0.040 -2.261) 3.234 3.171 ( -2.313 0.040 2.261) 3.234 3.426 ( -4.116 -0.129 -0.583) 4.159 3.426 ( -4.116 -0.129 0.583) 4.159 3.686 ( -0.527 0.997 -3.357) 3.541 3.686 ( -0.527 0.997 3.357) 3.541 3.731 ( 1.575 0.105 -0.507) 1.658 3.731 ( 1.575 0.105 0.507) 1.658 4.289 ( 2.099 0.650 -0.413) 2.236 4.289 ( 2.099 0.650 0.413) 2.236 4.469 ( -3.061 -0.168 -3.643) 4.762 4.469 ( -3.061 -0.168 3.643) 4.762 5.033 ( -1.534 0.603 -1.299) 2.099 5.033 ( -1.534 0.603 1.299) 2.099 ======================= Grid point 310 (91/129) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.984 ( 1.634 0.632 -1.469) 2.287 0.984 ( 1.634 0.632 1.469) 2.287 1.152 ( 8.726 3.848 -3.456) 10.144 1.152 ( 8.726 3.848 3.456) 10.144 1.312 ( -2.078 3.653 -0.778) 4.274 1.312 ( -2.078 3.653 0.778) 4.274 1.450 ( 2.680 -1.105 -0.963) 3.055 1.450 ( 2.680 -1.105 0.963) 3.055 1.514 ( 1.400 0.646 -0.635) 1.667 1.514 ( 1.400 0.646 0.635) 1.667 1.698 ( 0.014 -1.608 -3.926) 4.242 1.698 ( 0.014 -1.608 3.926) 4.242 1.928 ( -0.144 -2.139 -5.322) 5.737 1.928 ( -0.144 -2.139 5.322) 5.737 2.073 ( 9.640 -0.148 -4.163) 10.502 2.073 ( 9.640 -0.148 4.163) 10.502 2.096 ( 1.922 -1.233 -6.170) 6.579 2.096 ( 1.922 -1.233 6.170) 6.579 2.736 ( -3.084 0.333 -2.654) 4.082 2.736 ( -3.084 0.333 2.654) 4.082 2.852 ( 3.668 -0.008 -2.716) 4.564 2.852 ( 3.668 -0.008 2.716) 4.564 3.128 ( -1.313 0.008 -1.990) 2.384 3.128 ( -1.313 0.008 1.990) 2.384 3.389 ( -0.141 -0.059 -0.430) 0.456 3.389 ( -0.141 -0.059 0.430) 0.456 3.645 ( -3.091 0.620 -1.213) 3.378 3.645 ( -3.091 0.620 1.213) 3.378 3.778 ( 3.018 0.240 -0.902) 3.159 3.778 ( 3.018 0.240 0.902) 3.159 4.302 ( -0.449 0.344 -3.568) 3.613 4.302 ( -0.449 0.344 3.568) 3.613 4.421 ( -1.797 0.169 -1.628) 2.431 4.421 ( -1.797 0.169 1.628) 2.431 5.008 ( -0.803 0.687 -2.546) 2.756 5.008 ( -0.803 0.687 2.546) 2.756 ======================= Grid point 312 (92/129) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.002 ( 0.643 -0.809 -1.302) 1.662 1.002 ( 0.643 -0.809 1.302) 1.662 1.187 ( -2.253 4.780 -3.361) 6.262 1.187 ( -2.253 4.780 3.361) 6.262 1.324 ( 5.154 2.838 -1.993) 6.213 1.324 ( 5.154 2.838 1.993) 6.213 1.478 ( 0.240 -0.655 -1.863) 1.989 1.478 ( 0.240 -0.655 1.863) 1.989 1.560 ( 1.691 -0.918 -1.511) 2.447 1.560 ( 1.691 -0.918 1.511) 2.447 1.708 ( 0.667 -1.232 -0.994) 1.718 1.708 ( 0.667 -1.232 0.994) 1.718 1.920 ( -0.694 -1.186 -10.717) 10.805 1.920 ( -0.694 -1.186 10.717) 10.805 2.107 ( -0.819 -0.810 -5.030) 5.160 2.107 ( -0.819 -0.810 5.030) 5.160 2.222 ( 5.173 -0.060 -1.557) 5.402 2.222 ( 5.173 -0.060 1.557) 5.402 2.659 ( -3.627 0.276 -2.656) 4.504 2.659 ( -3.627 0.276 2.656) 4.504 2.923 ( 3.321 0.338 -2.819) 4.369 2.923 ( 3.321 0.338 2.819) 4.369 3.126 ( 0.639 0.083 -1.461) 1.597 3.126 ( 0.639 0.083 1.461) 1.597 3.408 ( 1.971 0.009 -0.433) 2.018 3.408 ( 1.971 0.009 0.433) 2.018 3.572 ( -4.153 0.215 -0.891) 4.253 3.572 ( -4.153 0.215 0.891) 4.253 3.831 ( 2.381 0.103 -0.829) 2.523 3.831 ( 2.381 0.103 0.829) 2.523 4.278 ( -1.446 0.160 -5.023) 5.229 4.278 ( -1.446 0.160 5.023) 5.229 4.400 ( -0.528 0.233 -3.880) 3.922 4.400 ( -0.528 0.233 3.880) 3.922 4.994 ( -0.371 0.452 -3.268) 3.320 4.994 ( -0.371 0.452 3.268) 3.320 ======================= Grid point 314 (93/129) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.000 0.000 -0.896) 0.896 1.015 ( -0.000 0.000 0.896) 0.896 1.140 ( 0.000 -0.000 -4.173) 4.173 1.140 ( 0.000 -0.000 4.173) 4.173 1.375 ( 0.000 -0.000 -1.557) 1.557 1.375 ( 0.000 -0.000 1.557) 1.557 1.482 ( 0.000 -0.000 -1.929) 1.929 1.482 ( 0.000 -0.000 1.929) 1.929 1.570 ( 0.000 -0.000 -0.452) 0.452 1.570 ( 0.000 -0.000 0.452) 0.452 1.724 ( 0.000 -0.000 -2.515) 2.515 1.724 ( 0.000 -0.000 2.515) 2.515 1.919 ( 0.000 -0.000 -12.082) 12.082 1.919 ( 0.000 -0.000 12.082) 12.082 2.095 ( 0.000 -0.000 -4.156) 4.156 2.095 ( 0.000 -0.000 4.156) 4.156 2.269 ( 0.000 -0.000 -1.605) 1.605 2.269 ( 0.000 -0.000 1.605) 1.605 2.623 ( 0.000 -0.000 -2.711) 2.711 2.623 ( 0.000 -0.000 2.711) 2.711 2.956 ( 0.000 -0.000 -2.525) 2.525 2.956 ( 0.000 -0.000 2.525) 2.525 3.134 ( 0.000 -0.000 -1.216) 1.216 3.134 ( 0.000 -0.000 1.216) 1.216 3.444 ( -0.000 -0.000 -2.330) 2.330 3.444 ( 0.000 -0.000 2.330) 2.330 3.514 ( 0.000 -0.000 -3.442) 3.442 3.514 ( 0.000 -0.000 3.442) 3.442 3.855 ( 0.000 -0.000 -0.826) 0.826 3.855 ( 0.000 -0.000 0.826) 0.826 4.262 ( 0.000 -0.000 -4.997) 4.997 4.262 ( 0.000 -0.000 4.997) 4.997 4.395 ( 0.000 -0.000 -4.144) 4.144 4.395 ( 0.000 -0.000 4.144) 4.144 4.990 ( 0.000 -0.000 -3.494) 3.494 4.990 ( 0.000 -0.000 3.494) 3.494 ======================= Grid point 330 (94/129) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.765 ( 12.269 -0.000 -7.533) 14.397 0.765 ( 12.269 -0.000 7.533) 14.397 0.817 ( 6.429 -0.000 -8.348) 10.537 0.817 ( 6.429 -0.000 8.348) 10.537 1.277 ( 3.068 -0.000 -0.537) 3.115 1.277 ( 3.068 -0.000 0.537) 3.115 1.425 ( 1.865 -0.000 -2.959) 3.498 1.425 ( 1.865 -0.000 2.959) 3.498 1.508 ( 10.221 -0.000 -8.668) 13.402 1.508 ( 10.221 -0.000 8.668) 13.402 1.588 ( 0.521 -0.000 -0.366) 0.636 1.588 ( 0.521 -0.000 0.366) 0.636 1.641 ( 1.500 -0.000 -4.606) 4.844 1.641 ( 1.500 -0.000 4.606) 4.844 1.845 ( 5.644 -0.000 -1.131) 5.756 1.845 ( 5.644 -0.000 1.131) 5.756 2.047 ( -1.801 0.000 -10.532) 10.685 2.047 ( -1.801 0.000 10.532) 10.685 2.657 ( 4.946 -0.000 -1.162) 5.080 2.657 ( 4.946 -0.000 1.162) 5.080 2.770 ( 0.647 -0.000 -1.079) 1.258 2.770 ( 0.647 -0.000 1.079) 1.258 3.184 ( 1.411 -0.000 -0.086) 1.414 3.184 ( 1.411 -0.000 0.086) 1.414 3.529 ( -5.786 0.000 -0.790) 5.839 3.529 ( -5.786 0.000 0.790) 5.839 3.684 ( 0.209 -0.000 -3.914) 3.920 3.684 ( 0.209 -0.000 3.914) 3.920 3.730 ( -0.878 0.000 -1.515) 1.751 3.730 ( -0.878 0.000 1.515) 1.751 4.233 ( 4.619 -0.000 -3.483) 5.785 4.233 ( 4.619 -0.000 3.483) 5.785 4.522 ( -2.575 0.000 -7.095) 7.548 4.522 ( -2.575 0.000 7.095) 7.548 5.074 ( -2.351 0.000 -0.310) 2.371 5.074 ( -2.351 0.000 0.310) 2.371 ======================= Grid point 332 (95/129) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.926 ( 5.091 -0.251 -3.193) 6.015 0.926 ( 5.091 -0.251 3.193) 6.015 1.002 ( 12.104 1.690 -4.441) 13.003 1.002 ( 12.104 1.690 4.441) 13.003 1.308 ( 1.096 -1.267 -0.883) 1.894 1.308 ( 1.096 -1.267 0.883) 1.894 1.436 ( 0.202 0.676 -2.146) 2.258 1.436 ( 0.202 0.676 2.146) 2.258 1.558 ( -1.432 2.852 -0.497) 3.230 1.558 ( -1.432 2.852 0.497) 3.230 1.667 ( 0.954 -0.939 -5.072) 5.245 1.667 ( 0.954 -0.939 5.072) 5.245 1.765 ( 12.949 -1.555 -4.551) 13.814 1.765 ( 12.949 -1.555 4.551) 13.814 1.958 ( 4.396 -0.220 -1.483) 4.644 1.958 ( 4.396 -0.220 1.483) 4.644 2.035 ( 1.375 -0.397 -12.554) 12.635 2.035 ( 1.375 -0.397 12.554) 12.635 2.737 ( 2.952 -0.053 -1.209) 3.190 2.737 ( 2.952 -0.053 1.209) 3.190 2.797 ( 1.942 -0.237 -1.121) 2.255 2.797 ( 1.942 -0.237 1.121) 2.255 3.171 ( -2.351 0.015 -2.291) 3.283 3.171 ( -2.351 0.015 2.291) 3.283 3.425 ( -4.081 -0.049 -0.546) 4.117 3.425 ( -4.081 -0.049 0.546) 4.117 3.694 ( -0.828 0.388 -3.728) 3.838 3.694 ( -0.828 0.388 3.728) 3.838 3.731 ( 1.778 0.013 -0.767) 1.937 3.731 ( 1.778 0.013 0.767) 1.937 4.293 ( 1.932 0.237 -0.269) 1.965 4.293 ( 1.932 0.237 0.269) 1.965 4.468 ( -2.930 -0.063 -3.179) 4.324 4.468 ( -2.930 -0.063 3.179) 4.324 5.037 ( -1.506 0.226 -1.336) 2.026 5.037 ( -1.506 0.226 1.336) 2.026 ======================= Grid point 334 (96/129) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.989 ( 1.627 0.382 -1.604) 2.317 0.989 ( 1.627 0.382 1.604) 2.317 1.188 ( 8.212 2.978 -3.515) 9.416 1.188 ( 8.212 2.978 3.515) 9.416 1.332 ( 0.144 0.388 -0.776) 0.880 1.332 ( 0.144 0.388 0.776) 0.880 1.442 ( 1.208 -0.400 -0.777) 1.491 1.442 ( 1.208 -0.400 0.777) 1.491 1.531 ( 0.564 2.245 -0.627) 2.398 1.531 ( 0.564 2.245 0.627) 2.398 1.680 ( -0.162 -1.903 -3.237) 3.758 1.680 ( -0.162 -1.903 3.237) 3.758 1.909 ( 0.618 -1.555 -4.584) 4.880 1.909 ( 0.618 -1.555 4.584) 4.880 2.071 ( 9.272 -0.120 -5.926) 11.004 2.071 ( 9.272 -0.120 5.926) 11.004 2.087 ( 2.214 -0.558 -6.053) 6.469 2.087 ( 2.214 -0.558 6.053) 6.469 2.738 ( -2.983 0.183 -2.640) 3.987 2.738 ( -2.983 0.183 2.640) 3.987 2.852 ( 3.949 -0.000 -2.725) 4.798 2.852 ( 3.949 -0.000 2.725) 4.798 3.128 ( -1.299 0.004 -2.021) 2.403 3.128 ( -1.299 0.004 2.021) 2.403 3.389 ( -0.101 -0.035 -0.442) 0.455 3.389 ( -0.101 -0.035 0.442) 0.455 3.650 ( -3.291 0.362 -1.350) 3.576 3.650 ( -3.291 0.362 1.350) 3.576 3.780 ( 2.963 0.136 -0.995) 3.129 3.780 ( 2.963 0.136 0.995) 3.129 4.304 ( -0.597 0.186 -3.804) 3.855 4.304 ( -0.597 0.186 3.804) 3.855 4.423 ( -1.686 0.104 -2.006) 2.623 4.423 ( -1.686 0.104 2.006) 2.623 5.014 ( -0.880 0.402 -2.630) 2.802 5.014 ( -0.880 0.402 2.630) 2.802 ======================= Grid point 336 (97/129) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.997 ( -0.095 -0.255 -1.285) 1.313 0.997 ( -0.095 -0.255 1.285) 1.313 1.234 ( -1.796 4.452 -2.477) 5.402 1.234 ( -1.796 4.452 2.477) 5.402 1.343 ( 2.782 0.979 -1.871) 3.493 1.343 ( 2.782 0.979 1.871) 3.493 1.469 ( 0.639 -1.057 -1.702) 2.103 1.469 ( 0.639 -1.057 1.702) 2.103 1.556 ( 1.446 -0.035 -1.167) 1.859 1.556 ( 1.446 -0.035 1.167) 1.859 1.696 ( 1.592 -0.977 -1.143) 2.190 1.696 ( 1.592 -0.977 1.143) 2.190 1.909 ( -0.225 -1.047 -10.074) 10.131 1.909 ( -0.225 -1.047 10.074) 10.131 2.100 ( -0.562 -0.549 -6.606) 6.652 2.100 ( -0.562 -0.549 6.606) 6.652 2.222 ( 5.355 -0.069 -1.771) 5.641 2.222 ( 5.355 -0.069 1.771) 5.641 2.661 ( -3.784 0.208 -2.574) 4.581 2.661 ( -3.784 0.208 2.574) 4.581 2.926 ( 3.287 0.244 -2.786) 4.316 2.926 ( 3.287 0.244 2.786) 4.316 3.126 ( 0.659 0.063 -1.476) 1.617 3.126 ( 0.659 0.063 1.476) 1.617 3.408 ( 1.987 0.001 -0.469) 2.041 3.408 ( 1.987 0.001 0.469) 2.041 3.574 ( -4.331 0.159 -0.845) 4.416 3.574 ( -4.331 0.159 0.845) 4.416 3.832 ( 2.314 0.079 -0.874) 2.475 3.832 ( 2.314 0.079 0.874) 2.475 4.279 ( -1.509 0.108 -5.093) 5.314 4.279 ( -1.509 0.108 5.093) 5.314 4.402 ( -0.599 0.176 -4.087) 4.135 4.402 ( -0.599 0.176 4.087) 4.135 4.998 ( -0.561 0.334 -3.335) 3.398 4.998 ( -0.561 0.334 3.335) 3.398 ======================= Grid point 338 (98/129) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.008 ( 0.890 -1.220 -1.001) 1.812 1.008 ( 0.890 -1.220 1.001) 1.812 1.159 ( -2.681 3.487 -3.810) 5.819 1.159 ( -2.681 3.487 3.810) 5.819 1.360 ( -2.351 -2.846 -2.077) 4.236 1.360 ( -2.351 -2.846 2.077) 4.236 1.481 ( 0.291 -0.128 -2.323) 2.345 1.481 ( 0.291 -0.128 2.323) 2.345 1.571 ( 0.872 0.192 -0.470) 1.009 1.571 ( 0.872 0.192 0.470) 1.009 1.728 ( 0.775 0.699 -2.361) 2.582 1.728 ( 0.775 0.699 2.361) 2.582 1.919 ( 0.709 -0.019 -12.068) 12.089 1.919 ( 0.709 -0.019 12.068) 12.089 2.094 ( 0.395 -0.182 -4.873) 4.892 2.094 ( 0.395 -0.182 4.873) 4.892 2.269 ( -0.043 0.095 -1.390) 1.394 2.269 ( -0.043 0.095 1.390) 1.394 2.623 ( -0.107 -0.016 -2.717) 2.719 2.623 ( -0.107 -0.016 2.717) 2.719 2.956 ( -0.259 -0.020 -2.529) 2.542 2.956 ( -0.259 -0.020 2.529) 2.542 3.134 ( -0.082 0.009 -1.221) 1.224 3.134 ( -0.082 0.009 1.221) 1.224 3.444 ( -0.038 -0.007 -2.330) 2.330 3.444 ( -0.038 -0.007 2.330) 2.330 3.514 ( -0.038 0.004 -3.442) 3.442 3.514 ( -0.038 0.004 3.442) 3.442 3.855 ( -0.039 0.003 -0.826) 0.826 3.855 ( -0.039 0.003 0.826) 0.826 4.262 ( -0.097 -0.003 -4.993) 4.994 4.262 ( -0.097 -0.003 4.993) 4.994 4.395 ( -0.139 0.006 -4.141) 4.143 4.395 ( -0.139 0.006 4.141) 4.143 4.990 ( -0.248 0.001 -3.494) 3.503 4.990 ( -0.248 0.001 3.494) 3.503 ======================= Grid point 340 (99/129) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.014 ( -0.966 1.379 -1.190) 2.062 1.014 ( -0.966 1.379 1.190) 2.062 1.144 ( 1.268 -3.674 -4.077) 5.632 1.144 ( 1.268 -3.674 4.077) 5.632 1.288 ( -6.407 -4.276 -2.553) 8.115 1.288 ( -6.407 -4.276 2.553) 8.115 1.481 ( -0.285 0.010 -1.822) 1.844 1.481 ( -0.285 0.010 1.822) 1.844 1.574 ( -1.072 1.731 -2.171) 2.976 1.574 ( -1.072 1.731 2.171) 2.976 1.719 ( -0.447 1.102 -1.898) 2.240 1.719 ( -0.447 1.102 1.898) 2.240 1.931 ( 1.043 0.927 -11.666) 11.749 1.931 ( 1.043 0.927 11.666) 11.749 2.115 ( 1.271 0.805 -3.899) 4.179 2.115 ( 1.271 0.805 3.899) 4.179 2.223 ( -5.021 0.076 -1.610) 5.273 2.223 ( -5.021 0.076 1.610) 5.273 2.656 ( 3.449 -0.268 -2.744) 4.416 2.656 ( 3.449 -0.268 2.744) 4.416 2.920 ( -3.346 -0.344 -2.849) 4.408 2.920 ( -3.346 -0.344 2.849) 4.408 3.125 ( -0.622 -0.079 -1.441) 1.571 3.125 ( -0.622 -0.079 1.441) 1.571 3.408 ( -1.953 -0.019 -0.392) 1.992 3.408 ( -1.953 -0.019 0.392) 1.992 3.570 ( 3.947 -0.212 -0.946) 4.065 3.570 ( 3.947 -0.212 0.946) 4.065 3.830 ( -2.456 -0.097 -0.776) 2.578 3.830 ( -2.456 -0.097 0.776) 2.578 4.276 ( 1.363 -0.174 -4.927) 5.115 4.276 ( 1.363 -0.174 4.927) 5.115 4.398 ( 0.449 -0.224 -3.622) 3.656 4.398 ( 0.449 -0.224 3.622) 3.656 4.990 ( 0.155 -0.448 -3.184) 3.219 4.990 ( 0.155 -0.448 3.184) 3.219 ======================= Grid point 342 (100/129) ======================= q-point: (-0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.977 ( -2.426 -0.708 -0.774) 2.643 0.977 ( -2.426 -0.708 0.774) 2.643 1.115 ( -8.259 -3.360 -2.776) 9.338 1.115 ( -8.259 -3.360 2.776) 9.338 1.264 ( 2.621 -5.585 -0.861) 6.230 1.264 ( 2.621 -5.585 0.861) 6.230 1.458 ( -2.720 0.458 -0.682) 2.841 1.458 ( -2.720 0.458 0.682) 2.841 1.520 ( -2.178 1.609 -0.935) 2.865 1.520 ( -2.178 1.609 0.935) 2.865 1.711 ( -0.279 1.088 -4.277) 4.422 1.711 ( -0.279 1.088 4.277) 4.422 1.948 ( 0.818 1.634 -6.882) 7.121 1.948 ( 0.818 1.634 6.882) 7.121 2.074 ( -9.996 0.047 -2.150) 10.225 2.074 ( -9.996 0.047 2.150) 10.225 2.112 ( -1.524 1.839 -5.986) 6.444 2.112 ( -1.524 1.839 5.986) 6.444 2.732 ( 3.204 -0.411 -2.662) 4.186 2.732 ( 3.204 -0.411 2.662) 4.186 2.853 ( -3.289 0.022 -2.698) 4.254 2.853 ( -3.289 0.022 2.698) 4.254 3.128 ( 1.334 -0.013 -1.943) 2.357 3.128 ( 1.334 -0.013 1.943) 2.357 3.390 ( 0.198 0.064 -0.411) 0.461 3.390 ( 0.198 0.064 0.411) 0.461 3.638 ( 2.827 -0.705 -1.023) 3.088 3.638 ( 2.827 -0.705 1.023) 3.088 3.775 ( -3.107 -0.283 -0.778) 3.215 3.775 ( -3.107 -0.283 0.778) 3.215 4.298 ( 0.244 -0.430 -3.244) 3.282 4.298 ( 0.244 -0.430 3.244) 3.282 4.419 ( 1.948 -0.179 -1.128) 2.258 4.419 ( 1.948 -0.179 1.128) 2.258 5.001 ( 0.705 -0.778 -2.407) 2.626 5.001 ( 0.705 -0.778 2.407) 2.626 ======================= Grid point 344 (101/129) ======================= q-point: (-0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.908 ( -7.780 -3.971 -5.259) 10.196 0.908 ( -7.780 -3.971 5.259) 10.196 0.962 ( -6.718 0.728 -3.384) 7.558 0.962 ( -6.718 0.728 3.384) 7.558 1.337 ( 1.442 -2.104 -1.821) 3.134 1.337 ( 1.442 -2.104 1.821) 3.134 1.390 ( -2.975 -1.338 -1.027) 3.419 1.390 ( -2.975 -1.338 1.027) 3.419 1.501 ( -0.104 -0.860 -3.929) 4.023 1.501 ( -0.104 -0.860 3.929) 4.023 1.679 ( -3.263 0.289 -3.236) 4.605 1.679 ( -3.263 0.289 3.236) 4.605 1.817 ( -12.140 2.197 -1.568) 12.437 1.817 ( -12.140 2.197 1.568) 12.437 1.968 ( -2.530 0.681 -3.127) 4.080 1.968 ( -2.530 0.681 3.127) 4.080 2.060 ( -1.426 2.171 -11.439) 11.730 2.060 ( -1.426 2.171 11.439) 11.730 2.739 ( -2.469 0.151 -1.433) 2.859 2.739 ( -2.469 0.151 1.433) 2.859 2.809 ( -1.306 0.860 -1.183) 1.961 2.809 ( -1.306 0.860 1.183) 1.961 3.171 ( 2.248 -0.051 -2.209) 3.152 3.171 ( 2.248 -0.051 2.209) 3.152 3.427 ( 4.166 0.163 -0.642) 4.218 3.427 ( 4.166 0.163 0.642) 4.218 3.675 ( 0.135 -1.270 -2.827) 3.102 3.675 ( 0.135 -1.270 2.827) 3.102 3.729 ( -1.356 -0.243 -0.262) 1.403 3.729 ( -1.356 -0.243 0.262) 1.403 4.281 ( -2.368 -0.893 -0.490) 2.578 4.281 ( -2.368 -0.893 0.490) 2.578 4.471 ( 3.273 0.223 -4.296) 5.406 4.471 ( 3.273 0.223 4.296) 5.406 5.026 ( 1.596 -0.787 -1.206) 2.149 5.026 ( 1.596 -0.787 1.206) 2.149 ======================= Grid point 346 (102/129) ======================= q-point: (-0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.736 ( -10.333 -2.088 -7.857) 13.148 0.736 ( -10.333 -2.088 7.857) 13.148 0.852 ( -5.218 2.985 -7.023) 9.244 0.852 ( -5.218 2.985 7.023) 9.244 1.307 ( -3.614 2.422 -2.318) 4.929 1.307 ( -3.614 2.422 2.318) 4.929 1.376 ( -2.889 -5.040 -1.801) 6.082 1.376 ( -2.889 -5.040 1.801) 6.082 1.487 ( -3.715 -0.753 -9.964) 10.660 1.487 ( -3.715 -0.753 9.964) 10.660 1.577 ( -3.792 -0.926 -0.629) 3.954 1.577 ( -3.792 -0.926 0.629) 3.954 1.647 ( -4.963 0.078 -2.147) 5.408 1.647 ( -4.963 0.078 2.147) 5.408 1.875 ( -4.912 2.449 -0.896) 5.562 1.875 ( -4.912 2.449 0.896) 5.562 2.065 ( 1.909 1.555 -10.770) 11.048 2.065 ( 1.909 1.555 10.770) 11.048 2.663 ( -4.934 0.492 -1.412) 5.155 2.663 ( -4.934 0.492 1.412) 5.155 2.785 ( -0.435 1.420 -1.147) 1.876 2.785 ( -0.435 1.420 1.147) 1.876 3.179 ( -1.750 -0.395 -0.108) 1.797 3.179 ( -1.750 -0.395 0.108) 1.797 3.533 ( 5.968 0.354 -0.601) 6.008 3.533 ( 5.968 0.354 0.601) 6.008 3.666 ( -0.315 -1.640 -2.710) 3.183 3.666 ( -0.315 -1.640 2.710) 3.183 3.732 ( 0.955 0.113 -1.573) 1.844 3.732 ( 0.955 0.113 1.573) 1.844 4.218 ( -4.901 -1.304 -2.760) 5.774 4.218 ( -4.901 -1.304 2.760) 5.774 4.528 ( 2.762 0.565 -7.564) 8.072 4.528 ( 2.762 0.565 7.564) 8.072 5.069 ( 2.566 -0.451 -0.176) 2.611 5.069 ( 2.566 -0.451 0.176) 2.611 ======================= Grid point 348 (103/129) ======================= q-point: (-0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.570 ( -6.840 1.365 -9.021) 11.403 0.570 ( -6.840 1.365 9.021) 11.403 0.736 ( -4.820 3.577 -10.466) 12.065 0.736 ( -4.820 3.577 10.466) 12.065 1.170 ( -7.571 1.278 -7.933) 11.041 1.170 ( -7.571 1.278 7.933) 11.041 1.323 ( -3.700 -1.925 -2.348) 4.786 1.323 ( -3.700 -1.925 2.348) 4.786 1.450 ( -0.151 0.570 -10.475) 10.491 1.450 ( -0.151 0.570 10.475) 10.491 1.552 ( -1.602 -1.062 -0.753) 2.065 1.552 ( -1.602 -1.062 0.753) 2.065 1.594 ( -1.044 -2.826 -2.432) 3.872 1.594 ( -1.044 -2.826 2.432) 3.872 1.804 ( -1.293 1.885 -2.521) 3.403 1.804 ( -1.293 1.885 2.521) 3.403 2.096 ( 1.949 1.323 -9.938) 10.214 2.096 ( 1.949 1.323 9.938) 10.214 2.571 ( -3.981 0.204 -1.155) 4.150 2.571 ( -3.981 0.204 1.155) 4.150 2.789 ( 1.635 0.981 -0.610) 2.002 2.789 ( 1.635 0.981 0.610) 2.002 3.111 ( -5.346 -0.698 -2.729) 6.042 3.111 ( -5.346 -0.698 2.729) 6.042 3.600 ( 1.618 0.387 -0.362) 1.703 3.600 ( 1.618 0.387 0.362) 1.703 3.710 ( 2.427 -0.727 -3.379) 4.223 3.710 ( 2.427 -0.727 3.379) 4.223 3.769 ( 4.185 -0.552 -1.179) 4.382 3.769 ( 4.185 -0.552 1.179) 4.382 4.108 ( -7.365 -1.134 -3.053) 8.053 4.108 ( -7.365 -1.134 3.053) 8.053 4.565 ( 1.407 0.668 -8.920) 9.055 4.565 ( 1.407 0.668 8.920) 9.055 5.119 ( 2.276 -0.079 -1.583) 2.773 5.119 ( 2.276 -0.079 1.583) 2.773 ======================= Grid point 350 (104/129) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.489 ( -0.000 2.757 -10.582) 10.935 0.489 ( -0.000 2.757 10.582) 10.935 0.669 ( -0.000 2.324 -12.481) 12.696 0.669 ( -0.000 2.324 12.481) 12.696 1.085 ( -0.000 1.175 -11.804) 11.862 1.085 ( -0.000 1.175 11.804) 11.862 1.286 ( 0.000 -0.923 -3.286) 3.414 1.286 ( 0.000 -0.923 3.286) 3.414 1.447 ( -0.000 0.588 -12.000) 12.014 1.447 ( -0.000 0.588 12.000) 12.014 1.535 ( 0.000 -0.302 -0.578) 0.652 1.535 ( 0.000 -0.302 0.578) 0.652 1.608 ( 0.000 -3.026 -2.152) 3.713 1.608 ( 0.000 -3.026 2.152) 3.713 1.789 ( -0.000 1.284 -3.000) 3.263 1.789 ( -0.000 1.284 3.000) 3.263 2.113 ( -0.000 0.781 -9.478) 9.510 2.113 ( -0.000 0.781 9.478) 9.510 2.530 ( 0.000 -0.018 -0.961) 0.961 2.530 ( 0.000 -0.018 0.961) 0.961 2.818 ( -0.000 0.134 -0.014) 0.135 2.818 ( -0.000 0.134 0.014) 0.135 3.039 ( 0.000 -0.312 -3.528) 3.542 3.039 ( 0.000 -0.312 3.528) 3.542 3.613 ( -0.000 0.333 -0.959) 1.015 3.613 ( -0.000 0.333 0.959) 1.015 3.727 ( -0.000 0.092 -3.426) 3.428 3.727 ( -0.000 0.092 3.426) 3.428 3.863 ( 0.000 -1.936 -2.582) 3.227 3.863 ( 0.000 -1.936 2.582) 3.227 3.998 ( -0.000 0.077 -0.503) 0.509 3.998 ( -0.000 0.077 0.503) 0.509 4.575 ( -0.000 0.535 -9.141) 9.157 4.575 ( -0.000 0.535 9.141) 9.157 5.143 ( -0.000 0.010 -2.492) 2.492 5.143 ( -0.000 0.010 2.492) 2.492 ======================= Grid point 356 (105/129) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.991 ( 1.715 -0.000 -1.581) 2.333 0.991 ( 1.715 -0.000 1.581) 2.333 1.204 ( 7.781 -0.000 -3.436) 8.506 1.204 ( 7.781 -0.000 3.436) 8.506 1.331 ( 1.550 -0.000 -0.505) 1.630 1.331 ( 1.550 -0.000 0.505) 1.630 1.440 ( 0.402 -0.000 -0.001) 0.402 1.440 ( 0.402 -0.000 0.001) 0.402 1.545 ( -0.079 0.000 -0.138) 0.159 1.545 ( -0.079 0.000 0.138) 0.159 1.668 ( -0.104 0.000 -2.874) 2.876 1.668 ( -0.104 0.000 2.874) 2.876 1.901 ( 0.957 -0.000 -4.440) 4.542 1.901 ( 0.957 -0.000 4.440) 4.542 2.071 ( 9.153 -0.000 -6.504) 11.228 2.071 ( 9.153 -0.000 6.504) 11.228 2.085 ( 2.287 -0.000 -6.000) 6.421 2.085 ( 2.287 -0.000 6.000) 6.421 2.739 ( -2.943 0.000 -2.633) 3.949 2.739 ( -2.943 0.000 2.633) 3.949 2.852 ( 4.053 -0.000 -2.727) 4.886 2.852 ( 4.053 -0.000 2.727) 4.886 3.128 ( -1.295 0.000 -2.032) 2.409 3.128 ( -1.295 0.000 2.032) 2.409 3.389 ( -0.087 0.000 -0.446) 0.454 3.389 ( -0.087 0.000 0.446) 0.454 3.652 ( -3.366 0.000 -1.400) 3.646 3.652 ( -3.366 0.000 1.400) 3.646 3.781 ( 2.946 -0.000 -1.029) 3.120 3.781 ( 2.946 -0.000 1.029) 3.120 4.305 ( -0.650 0.000 -3.890) 3.944 4.305 ( -0.650 0.000 3.890) 3.944 4.423 ( -1.646 0.000 -2.145) 2.704 4.423 ( -1.646 0.000 2.145) 2.704 5.016 ( -0.909 0.000 -2.657) 2.809 5.016 ( -0.909 0.000 2.657) 2.809 ======================= Grid point 358 (106/129) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.996 ( -0.603 -0.028 -1.239) 1.378 0.996 ( -0.603 -0.028 1.239) 1.378 1.269 ( -0.262 2.147 -1.485) 2.623 1.269 ( -0.262 2.147 1.485) 2.623 1.346 ( -0.142 -0.181 -2.020) 2.033 1.346 ( -0.142 -0.181 2.020) 2.033 1.461 ( 1.312 -0.481 -1.542) 2.081 1.461 ( 1.312 -0.481 1.542) 2.081 1.556 ( 0.631 0.082 -0.866) 1.074 1.556 ( 0.631 0.082 0.866) 1.074 1.689 ( 2.718 -0.362 -1.586) 3.168 1.689 ( 2.718 -0.362 1.586) 3.168 1.901 ( 0.103 -0.424 -9.796) 9.805 1.901 ( 0.103 -0.424 9.796) 9.805 2.096 ( -0.476 -0.186 -7.642) 7.659 2.096 ( -0.476 -0.186 7.642) 7.659 2.221 ( 5.485 -0.035 -2.059) 5.859 2.221 ( 5.485 -0.035 2.059) 5.859 2.663 ( -3.874 0.077 -2.524) 4.625 2.663 ( -3.874 0.077 2.524) 4.625 2.928 ( 3.261 0.088 -2.765) 4.276 2.928 ( 3.261 0.088 2.765) 4.276 3.127 ( 0.673 0.023 -1.483) 1.628 3.127 ( 0.673 0.023 1.483) 1.628 3.408 ( 1.995 -0.001 -0.490) 2.055 3.408 ( 1.995 -0.001 0.490) 2.055 3.575 ( -4.434 0.059 -0.819) 4.509 3.575 ( -4.434 0.059 0.819) 4.509 3.832 ( 2.276 0.030 -0.899) 2.447 3.832 ( 2.276 0.030 0.899) 2.447 4.280 ( -1.543 0.038 -5.129) 5.356 4.280 ( -1.543 0.038 5.129) 5.356 4.403 ( -0.641 0.065 -4.201) 4.250 4.403 ( -0.641 0.065 4.201) 4.250 5.001 ( -0.672 0.123 -3.371) 3.439 5.001 ( -0.672 0.123 3.371) 3.439 ======================= Grid point 360 (107/129) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.996 ( 0.876 -0.922 -0.842) 1.525 0.996 ( 0.876 -0.922 0.842) 1.525 1.202 ( -3.863 4.856 -2.845) 6.826 1.202 ( -3.863 4.856 2.845) 6.826 1.322 ( -3.967 -4.496 -3.234) 6.813 1.322 ( -3.967 -4.496 3.234) 6.813 1.480 ( 0.392 -0.065 -2.833) 2.860 1.480 ( 0.392 -0.065 2.833) 2.860 1.573 ( 1.592 0.155 -0.338) 1.635 1.573 ( 1.592 0.155 0.338) 1.635 1.736 ( 1.126 0.657 -1.606) 2.068 1.736 ( 1.126 0.657 1.606) 2.068 1.918 ( 1.260 -0.019 -12.039) 12.105 1.918 ( 1.260 -0.019 12.039) 12.105 2.092 ( 0.655 -0.180 -6.063) 6.101 2.092 ( 0.655 -0.180 6.063) 6.101 2.270 ( -0.049 0.092 -0.803) 0.810 2.270 ( -0.049 0.092 0.803) 0.810 2.622 ( -0.188 -0.016 -2.728) 2.735 2.622 ( -0.188 -0.016 2.728) 2.735 2.956 ( -0.449 -0.020 -2.536) 2.576 2.956 ( -0.449 -0.020 2.536) 2.576 3.134 ( -0.143 0.009 -1.231) 1.239 3.134 ( -0.143 0.009 1.231) 1.239 3.444 ( -0.066 -0.007 -2.330) 2.331 3.444 ( -0.066 -0.007 2.330) 2.331 3.514 ( -0.066 0.004 -3.441) 3.441 3.514 ( -0.066 0.004 3.441) 3.441 3.855 ( -0.068 0.003 -0.825) 0.828 3.855 ( -0.068 0.003 0.825) 0.828 4.262 ( -0.167 -0.003 -4.985) 4.988 4.262 ( -0.167 -0.003 4.985) 4.988 4.395 ( -0.240 0.006 -4.134) 4.141 4.395 ( -0.240 0.006 4.134) 4.141 4.990 ( -0.430 0.001 -3.494) 3.520 4.990 ( -0.430 0.001 3.494) 3.520 ======================= Grid point 362 (108/129) ======================= q-point: (-0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.027 ( 0.436 1.016 -1.027) 1.509 1.027 ( 0.436 1.016 1.027) 1.509 1.119 ( -1.996 -0.983 -4.447) 4.972 1.119 ( -1.996 -0.983 4.447) 4.972 1.242 ( -6.472 -4.711 -3.370) 8.685 1.242 ( -6.472 -4.711 3.370) 8.685 1.480 ( -0.370 -0.159 -1.725) 1.771 1.480 ( -0.370 -0.159 1.725) 1.771 1.591 ( -0.375 1.544 -2.647) 3.087 1.591 ( -0.375 1.544 2.647) 3.087 1.729 ( -0.587 0.741 -1.978) 2.192 1.729 ( -0.587 0.741 1.978) 2.192 1.938 ( 1.172 0.528 -12.605) 12.670 1.938 ( 1.172 0.528 12.605) 12.670 2.122 ( 1.749 0.521 -3.765) 4.184 2.122 ( 1.749 0.521 3.765) 4.184 2.224 ( -4.916 0.116 -1.483) 5.136 2.224 ( -4.916 0.116 1.483) 5.136 2.654 ( 3.300 -0.192 -2.817) 4.343 2.654 ( 3.300 -0.192 2.817) 4.343 2.917 ( -3.353 -0.256 -2.869) 4.420 2.917 ( -3.353 -0.256 2.869) 4.420 3.124 ( -0.614 -0.056 -1.419) 1.547 3.124 ( -0.614 -0.056 1.419) 1.547 3.408 ( -1.938 -0.020 -0.358) 1.971 3.408 ( -1.938 -0.020 0.358) 1.971 3.568 ( 3.770 -0.153 -0.994) 3.902 3.568 ( 3.770 -0.153 0.994) 3.902 3.829 ( -2.521 -0.067 -0.728) 2.625 3.829 ( -2.521 -0.067 0.728) 2.625 4.275 ( 1.282 -0.137 -4.831) 5.000 4.275 ( 1.282 -0.137 4.831) 5.000 4.396 ( 0.383 -0.158 -3.383) 3.408 4.396 ( 0.383 -0.158 3.383) 3.408 4.986 ( -0.029 -0.325 -3.103) 3.120 4.986 ( -0.029 -0.325 3.103) 3.120 ======================= Grid point 364 (109/129) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.970 ( -4.584 -0.669 -1.570) 4.891 0.970 ( -4.584 -0.669 1.570) 4.891 1.088 ( -6.233 -1.985 -1.323) 6.674 1.088 ( -6.233 -1.985 1.323) 6.674 1.208 ( 2.377 -5.379 -1.212) 6.004 1.208 ( 2.377 -5.379 1.212) 6.004 1.460 ( -2.174 0.046 -1.266) 2.516 1.460 ( -2.174 0.046 1.266) 2.516 1.539 ( -2.965 1.945 -1.877) 4.012 1.539 ( -2.965 1.945 1.877) 4.012 1.721 ( -0.376 0.818 -3.961) 4.062 1.721 ( -0.376 0.818 3.961) 4.062 1.960 ( 1.142 0.812 -8.705) 8.817 1.960 ( 1.142 0.812 8.705) 8.817 2.074 ( -10.173 -0.052 -1.029) 10.225 2.074 ( -10.173 -0.052 1.029) 10.225 2.131 ( -1.119 1.850 -5.347) 5.767 2.131 ( -1.119 1.850 5.347) 5.767 2.728 ( 3.301 -0.380 -2.657) 4.254 2.728 ( 3.301 -0.380 2.657) 4.254 2.853 ( -2.917 0.031 -2.673) 3.956 2.853 ( -2.917 0.031 2.673) 3.956 3.127 ( 1.357 -0.014 -1.891) 2.327 3.127 ( 1.357 -0.014 1.891) 2.327 3.391 ( 0.259 0.053 -0.391) 0.472 3.391 ( 0.259 0.053 0.391) 0.472 3.631 ( 2.573 -0.601 -0.829) 2.769 3.631 ( 2.573 -0.601 0.829) 2.769 3.773 ( -3.212 -0.251 -0.652) 3.287 3.773 ( -3.212 -0.251 0.652) 3.287 4.294 ( 0.037 -0.401 -2.923) 2.950 4.294 ( 0.037 -0.401 2.923) 2.950 4.418 ( 2.098 -0.140 -0.695) 2.215 4.418 ( 2.098 -0.140 0.695) 2.215 4.993 ( 0.614 -0.661 -2.238) 2.413 4.993 ( 0.614 -0.661 2.238) 2.413 ======================= Grid point 366 (110/129) ======================= q-point: (-0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.865 ( -8.253 -4.191 -6.393) 11.249 0.865 ( -8.253 -4.191 6.393) 11.249 0.977 ( -4.610 1.915 -4.427) 6.672 0.977 ( -4.610 1.915 4.427) 6.672 1.290 ( 1.969 -5.918 -1.780) 6.486 1.290 ( 1.969 -5.918 1.780) 6.486 1.397 ( -3.304 1.377 -1.647) 3.940 1.397 ( -3.304 1.377 1.647) 3.940 1.499 ( -0.855 0.104 -4.143) 4.231 1.499 ( -0.855 0.104 4.143) 4.231 1.683 ( -3.902 0.452 -2.826) 4.839 1.683 ( -3.902 0.452 2.826) 4.839 1.833 ( -12.557 1.046 -0.229) 12.602 1.833 ( -12.557 1.046 0.229) 12.602 1.975 ( -1.374 0.527 -4.232) 4.480 1.975 ( -1.374 0.527 4.232) 4.480 2.084 ( -1.638 2.472 -10.269) 10.689 2.084 ( -1.638 2.472 10.269) 10.689 2.741 ( -2.113 0.113 -1.598) 2.652 2.741 ( -2.113 0.113 1.598) 2.652 2.818 ( -0.848 0.840 -1.213) 1.701 2.818 ( -0.848 0.840 1.213) 1.701 3.170 ( 2.177 -0.047 -2.149) 3.059 3.170 ( 2.177 -0.047 2.149) 3.059 3.429 ( 4.199 0.143 -0.703) 4.260 3.429 ( 4.199 0.143 0.703) 4.260 3.662 ( -0.233 -1.199 -2.252) 2.562 3.662 ( -0.233 -1.199 2.252) 2.562 3.726 ( -1.191 -0.320 -0.249) 1.258 3.726 ( -1.191 -0.320 0.249) 1.258 4.272 ( -2.649 -0.898 -0.463) 2.835 4.272 ( -2.649 -0.898 0.463) 2.835 4.474 ( 3.498 0.216 -4.904) 6.028 4.474 ( 3.498 0.216 4.904) 6.028 5.018 ( 1.687 -0.747 -1.041) 2.119 5.018 ( 1.687 -0.747 1.041) 2.119 ======================= Grid point 368 (111/129) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.716 ( -8.380 -1.708 -7.466) 11.353 0.716 ( -8.380 -1.708 7.466) 11.353 0.885 ( -4.135 3.621 -6.378) 8.420 0.885 ( -4.135 3.621 6.378) 8.420 1.310 ( -3.527 -4.912 -2.328) 6.480 1.310 ( -3.527 -4.912 2.328) 6.480 1.340 ( -2.615 1.224 -3.922) 4.870 1.340 ( -2.615 1.224 3.922) 4.870 1.482 ( -2.167 -0.351 -8.991) 9.255 1.482 ( -2.167 -0.351 8.991) 9.255 1.566 ( -5.333 -1.257 -1.108) 5.590 1.566 ( -5.333 -1.257 1.108) 5.590 1.648 ( -6.358 0.242 -1.351) 6.505 1.648 ( -6.358 0.242 1.351) 6.505 1.899 ( -4.645 2.321 -0.139) 5.194 1.899 ( -4.645 2.321 0.139) 5.194 2.081 ( 1.849 1.713 -11.125) 11.407 2.081 ( 1.849 1.713 11.125) 11.407 2.668 ( -4.892 0.565 -1.655) 5.195 2.668 ( -4.892 0.565 1.655) 5.195 2.801 ( -0.224 1.618 -1.197) 2.025 2.801 ( -0.224 1.618 1.197) 2.025 3.175 ( -2.089 -0.458 -0.098) 2.140 3.175 ( -2.089 -0.458 0.098) 2.140 3.537 ( 6.200 0.367 -0.500) 6.231 3.537 ( 6.200 0.367 0.500) 6.231 3.648 ( -0.572 -1.850 -1.669) 2.556 3.648 ( -0.572 -1.850 1.669) 2.556 3.733 ( 1.122 0.060 -1.682) 2.022 3.733 ( 1.122 0.060 1.682) 2.022 4.204 ( -5.102 -1.411 -2.132) 5.707 4.204 ( -5.102 -1.411 2.132) 5.707 4.534 ( 2.922 0.599 -7.916) 8.459 4.534 ( 2.922 0.599 7.916) 8.459 5.064 ( 2.815 -0.427 -0.122) 2.850 5.064 ( 2.815 -0.427 0.122) 2.850 ======================= Grid point 370 (112/129) ======================= q-point: (-0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.589 ( -4.604 2.302 -7.591) 9.172 0.589 ( -4.604 2.302 7.591) 9.172 0.779 ( -4.636 4.898 -9.098) 11.325 0.779 ( -4.636 4.898 9.098) 11.325 1.183 ( -7.322 1.002 -6.432) 9.797 1.183 ( -7.322 1.002 6.432) 9.797 1.300 ( -2.899 -2.451 -2.225) 4.400 1.300 ( -2.899 -2.451 2.225) 4.400 1.456 ( 0.059 0.556 -9.428) 9.444 1.456 ( 0.059 0.556 9.428) 9.444 1.537 ( -1.020 -2.187 -2.496) 3.472 1.537 ( -1.020 -2.187 2.496) 3.472 1.568 ( -2.371 -1.995 -0.486) 3.137 1.568 ( -2.371 -1.995 0.486) 3.137 1.823 ( -1.893 1.788 -1.384) 2.949 1.823 ( -1.893 1.788 1.384) 2.949 2.112 ( 1.913 1.719 -10.254) 10.572 2.112 ( 1.913 1.719 10.254) 10.572 2.574 ( -4.201 0.305 -1.265) 4.398 2.574 ( -4.201 0.305 1.265) 4.398 2.800 ( 1.161 1.322 -0.679) 1.886 2.800 ( 1.161 1.322 0.679) 1.886 3.103 ( -5.308 -0.863 -2.368) 5.876 3.103 ( -5.308 -0.863 2.368) 5.876 3.605 ( 1.605 0.518 -0.506) 1.760 3.605 ( 1.605 0.518 0.506) 1.760 3.699 ( 3.431 -1.497 -3.233) 4.946 3.699 ( 3.431 -1.497 3.233) 4.946 3.764 ( 2.918 -0.317 -1.235) 3.184 3.764 ( 2.918 -0.317 1.235) 3.184 4.095 ( -6.982 -1.291 -2.142) 7.416 4.095 ( -6.982 -1.291 2.142) 7.416 4.573 ( 1.476 0.822 -9.044) 9.200 4.573 ( 1.476 0.822 9.044) 9.200 5.119 ( 2.461 0.031 -1.182) 2.730 5.119 ( 2.461 0.031 1.182) 2.730 ======================= Grid point 372 (113/129) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.526 ( -0.000 4.640 -8.518) 9.700 0.526 ( -0.000 4.640 8.518) 9.700 0.701 ( -0.000 4.091 -11.507) 12.213 0.701 ( -0.000 4.091 11.507) 12.213 1.101 ( -0.000 1.985 -9.866) 10.064 1.101 ( -0.000 1.985 9.866) 10.064 1.273 ( 0.000 -1.747 -3.003) 3.474 1.273 ( 0.000 -1.747 3.003) 3.474 1.455 ( -0.000 0.981 -11.395) 11.437 1.455 ( -0.000 0.981 11.395) 11.437 1.531 ( 0.000 -0.533 -1.049) 1.177 1.531 ( 0.000 -0.533 1.049) 1.177 1.569 ( 0.000 -4.472 -3.428) 5.635 1.569 ( 0.000 -4.472 3.428) 5.635 1.803 ( -0.000 1.265 -1.827) 2.222 1.803 ( -0.000 1.265 1.827) 2.222 2.124 ( -0.000 1.486 -9.878) 9.989 2.124 ( -0.000 1.486 9.878) 9.989 2.530 ( 0.000 -0.028 -0.937) 0.938 2.530 ( 0.000 -0.028 0.937) 0.938 2.820 ( -0.000 0.231 -0.022) 0.232 2.820 ( -0.000 0.231 0.022) 0.232 3.035 ( 0.000 -0.366 -3.001) 3.024 3.035 ( 0.000 -0.366 3.001) 3.024 3.618 ( -0.000 0.538 -0.952) 1.093 3.618 ( -0.000 0.538 0.952) 1.093 3.728 ( 0.000 -0.024 -3.661) 3.661 3.728 ( 0.000 -0.024 3.661) 3.661 3.838 ( 0.000 -2.914 -3.441) 4.509 3.838 ( 0.000 -2.914 3.441) 4.509 3.999 ( -0.000 0.134 -0.504) 0.521 3.999 ( -0.000 0.134 0.504) 0.521 4.582 ( -0.000 0.843 -9.208) 9.246 4.582 ( -0.000 0.843 9.208) 9.246 5.143 ( -0.000 0.149 -2.019) 2.024 5.143 ( -0.000 0.149 2.019) 2.024 ======================= Grid point 382 (114/129) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.992 ( 0.761 -0.000 -0.639) 0.994 0.992 ( 0.761 -0.000 0.639) 0.994 1.239 ( -3.816 0.000 -0.580) 3.859 1.239 ( -3.816 0.000 0.580) 3.859 1.288 ( -4.863 0.000 -5.163) 7.093 1.288 ( -4.863 0.000 5.163) 7.093 1.479 ( 0.393 -0.000 -3.009) 3.034 1.479 ( 0.393 -0.000 3.009) 3.034 1.574 ( 1.884 -0.000 -0.008) 1.884 1.574 ( 1.884 -0.000 0.008) 1.884 1.739 ( 1.188 -0.000 -0.613) 1.336 1.739 ( 1.188 -0.000 0.613) 1.336 1.918 ( 1.474 -0.000 -12.023) 12.113 1.918 ( 1.474 -0.000 12.023) 12.113 2.091 ( 0.740 -0.000 -6.580) 6.622 2.091 ( 0.740 -0.000 6.580) 6.622 2.271 ( -0.042 0.000 -0.039) 0.057 2.271 ( -0.042 0.000 0.039) 0.057 2.622 ( -0.218 0.000 -2.734) 2.742 2.622 ( -0.218 0.000 2.734) 2.742 2.956 ( -0.519 0.000 -2.540) 2.593 2.956 ( -0.519 0.000 2.540) 2.593 3.134 ( -0.165 0.000 -1.235) 1.246 3.134 ( -0.165 0.000 1.235) 1.246 3.444 ( -0.076 0.000 -2.330) 2.331 3.444 ( -0.076 0.000 2.330) 2.331 3.514 ( -0.077 0.000 -3.440) 3.441 3.514 ( -0.077 0.000 3.440) 3.441 3.855 ( -0.079 0.000 -0.825) 0.829 3.855 ( -0.079 0.000 0.825) 0.829 4.262 ( -0.193 0.000 -4.981) 4.985 4.262 ( -0.193 0.000 4.981) 4.985 4.395 ( -0.277 0.000 -4.131) 4.141 4.395 ( -0.277 0.000 4.131) 4.141 4.990 ( -0.497 0.000 -3.494) 3.529 4.990 ( -0.497 0.000 3.494) 3.529 ======================= Grid point 384 (115/129) ======================= q-point: (-0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 1.031 ( 2.772 0.072 -0.659) 2.850 1.031 ( 2.772 0.072 0.659) 2.850 1.123 ( -6.582 1.150 -3.161) 7.392 1.123 ( -6.582 1.150 3.161) 7.392 1.201 ( -5.238 -2.907 -4.216) 7.326 1.201 ( -5.238 -2.907 4.216) 7.326 1.479 ( -0.405 -0.072 -1.683) 1.733 1.479 ( -0.405 -0.072 1.683) 1.733 1.602 ( 0.015 0.600 -2.763) 2.828 1.602 ( 0.015 0.600 2.763) 2.828 1.734 ( -0.730 0.261 -0.898) 1.186 1.734 ( -0.730 0.261 0.898) 1.186 1.941 ( 1.178 0.163 -13.180) 13.234 1.941 ( 1.178 0.163 13.180) 13.234 2.125 ( 2.031 0.164 -3.936) 4.432 2.125 ( 2.031 0.164 3.936) 4.432 2.225 ( -4.846 0.065 -0.999) 4.948 2.225 ( -4.846 0.065 0.999) 4.948 2.652 ( 3.217 -0.069 -2.857) 4.303 2.652 ( 3.217 -0.069 2.857) 4.303 2.915 ( -3.351 -0.095 -2.878) 4.419 2.915 ( -3.351 -0.095 2.878) 4.419 3.124 ( -0.612 -0.020 -1.405) 1.532 3.124 ( -0.612 -0.020 1.405) 1.532 3.408 ( -1.930 -0.008 -0.338) 1.959 3.408 ( -1.930 -0.008 0.338) 1.959 3.567 ( 3.668 -0.056 -1.021) 3.808 3.567 ( 3.668 -0.056 1.021) 3.808 3.828 ( -2.559 -0.024 -0.698) 2.652 3.828 ( -2.559 -0.024 0.698) 2.652 4.274 ( 1.232 -0.052 -4.770) 4.927 4.274 ( 1.232 -0.052 4.770) 4.927 4.395 ( 0.347 -0.056 -3.238) 3.257 4.395 ( 0.347 -0.056 3.238) 3.257 4.984 ( -0.134 -0.118 -3.054) 3.059 4.984 ( -0.134 -0.118 3.054) 3.059 ======================= Grid point 386 (116/129) ======================= q-point: (-0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.965 ( -7.345 -0.474 -3.905) 8.332 0.965 ( -7.345 -0.474 3.905) 8.332 1.077 ( -3.431 -0.386 -2.098) 4.040 1.077 ( -3.431 -0.386 2.098) 4.040 1.162 ( 2.010 -3.626 -1.140) 4.300 1.162 ( 2.010 -3.626 1.140) 4.300 1.460 ( -1.823 -0.011 -1.747) 2.525 1.460 ( -1.823 -0.011 1.747) 2.525 1.555 ( -3.520 1.124 -2.488) 4.455 1.555 ( -3.520 1.124 2.488) 4.455 1.728 ( -0.318 0.519 -3.047) 3.107 1.728 ( -0.318 0.519 3.047) 3.107 1.965 ( 1.201 0.257 -10.024) 10.099 1.965 ( 1.201 0.257 10.024) 10.099 2.073 ( -10.201 -0.062 -0.952) 10.246 2.073 ( -10.201 -0.062 0.952) 10.246 2.146 ( -0.813 1.134 -4.729) 4.930 2.146 ( -0.813 1.134 4.729) 4.930 2.725 ( 3.355 -0.230 -2.644) 4.278 2.725 ( 3.355 -0.230 2.644) 4.278 2.853 ( -2.648 0.023 -2.650) 3.747 2.853 ( -2.648 0.023 2.650) 3.747 3.127 ( 1.376 -0.009 -1.849) 2.305 3.127 ( 1.376 -0.009 1.849) 2.305 3.391 ( 0.307 0.029 -0.374) 0.485 3.391 ( 0.307 0.029 0.374) 0.485 3.627 ( 2.394 -0.343 -0.683) 2.513 3.627 ( 2.394 -0.343 0.683) 2.513 3.771 ( -3.300 -0.148 -0.555) 3.349 3.771 ( -3.300 -0.148 0.555) 3.349 4.290 ( -0.114 -0.243 -2.691) 2.705 4.290 ( -0.114 -0.243 2.691) 2.705 4.417 ( 2.207 -0.075 -0.530) 2.271 4.417 ( 2.207 -0.075 0.530) 2.271 4.988 ( 0.553 -0.376 -2.089) 2.194 4.988 ( 0.553 -0.376 2.089) 2.194 ======================= Grid point 388 (117/129) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.829 ( -7.841 -2.894 -6.558) 10.624 0.829 ( -7.841 -2.894 6.558) 10.624 0.997 ( -3.631 1.948 -3.836) 5.629 0.997 ( -3.631 1.948 3.836) 5.629 1.234 ( 1.768 -4.858 -1.962) 5.529 1.234 ( 1.768 -4.858 1.962) 5.529 1.409 ( -2.756 0.992 -2.579) 3.903 1.409 ( -2.756 0.992 2.579) 3.903 1.500 ( -1.667 0.070 -4.174) 4.495 1.500 ( -1.667 0.070 4.174) 4.495 1.688 ( -4.282 0.578 -2.239) 4.866 1.688 ( -4.282 0.578 2.239) 4.866 1.839 ( -12.737 0.333 -0.701) 12.761 1.839 ( -12.737 0.333 0.701) 12.761 1.979 ( -0.632 0.306 -5.015) 5.064 1.979 ( -0.632 0.306 5.015) 5.064 2.107 ( -1.857 1.897 -9.297) 9.669 2.107 ( -1.857 1.897 9.297) 9.669 2.742 ( -1.802 0.057 -1.743) 2.507 2.742 ( -1.802 0.057 1.743) 2.507 2.825 ( -0.456 0.602 -1.229) 1.442 2.825 ( -0.456 0.602 1.229) 1.442 3.170 ( 2.118 -0.031 -2.098) 2.981 3.170 ( 2.118 -0.031 2.098) 2.981 3.430 ( 4.199 0.088 -0.744) 4.265 3.430 ( 4.199 0.088 0.744) 4.265 3.652 ( -0.511 -0.840 -1.740) 1.998 3.652 ( -0.511 -0.840 1.740) 1.998 3.723 ( -1.084 -0.272 -0.354) 1.173 3.723 ( -1.084 -0.272 0.354) 1.173 4.264 ( -2.869 -0.660 -0.374) 2.968 4.264 ( -2.869 -0.660 0.374) 2.968 4.475 ( 3.678 0.154 -5.348) 6.492 4.475 ( 3.678 0.154 5.348) 6.492 5.012 ( 1.782 -0.522 -0.830) 2.034 5.012 ( 1.782 -0.522 0.830) 2.034 ======================= Grid point 390 (118/129) ======================= q-point: (-0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.703 ( -6.326 -1.010 -6.671) 9.249 0.703 ( -6.326 -1.010 6.671) 9.249 0.922 ( -3.095 3.662 -5.776) 7.506 0.922 ( -3.095 3.662 5.776) 7.506 1.252 ( -2.630 -5.735 -3.036) 7.002 1.252 ( -2.630 -5.735 3.036) 7.002 1.361 ( -2.773 2.179 -4.498) 5.716 1.361 ( -2.773 2.179 4.498) 5.716 1.476 ( -1.940 -0.947 -6.759) 7.095 1.476 ( -1.940 -0.947 6.759) 7.095 1.554 ( -6.727 -0.997 -1.199) 6.905 1.554 ( -6.727 -0.997 1.199) 6.905 1.653 ( -6.732 0.638 -1.841) 7.009 1.653 ( -6.732 0.638 1.841) 7.009 1.920 ( -4.490 1.661 -0.969) 4.884 1.920 ( -4.490 1.661 0.969) 4.884 2.097 ( 1.644 1.424 -11.619) 11.821 2.097 ( 1.644 1.424 11.619) 11.821 2.673 ( -4.829 0.477 -1.900) 5.211 2.673 ( -4.829 0.477 1.900) 5.211 2.816 ( -0.007 1.392 -1.227) 1.855 2.816 ( -0.007 1.392 1.227) 1.855 3.170 ( -2.429 -0.400 -0.059) 2.462 3.170 ( -2.429 -0.400 0.059) 2.462 3.540 ( 6.482 0.234 -0.570) 6.511 3.540 ( 6.482 0.234 0.570) 6.511 3.631 ( -0.922 -1.527 -0.920) 2.007 3.631 ( -0.922 -1.527 0.920) 2.007 3.733 ( 1.325 0.005 -1.792) 2.229 3.733 ( 1.325 0.005 1.792) 2.229 4.191 ( -5.233 -1.148 -1.589) 5.588 4.191 ( -5.233 -1.148 1.589) 5.588 4.540 ( 3.059 0.479 -8.189) 8.754 4.540 ( 3.059 0.479 8.189) 8.754 5.061 ( 3.093 -0.295 -0.187) 3.113 5.061 ( 3.093 -0.295 0.187) 3.113 ======================= Grid point 392 (119/129) ======================= q-point: (-0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.615 ( -2.379 2.745 -5.581) 6.659 0.615 ( -2.379 2.745 5.581) 6.659 0.830 ( -4.370 5.259 -7.839) 10.402 0.830 ( -4.370 5.259 7.839) 10.402 1.184 ( -5.668 -1.085 -5.375) 7.887 1.184 ( -5.668 -1.085 5.375) 7.887 1.280 ( -3.343 -1.177 -2.476) 4.324 1.280 ( -3.343 -1.177 2.476) 4.324 1.458 ( 0.337 -0.241 -6.576) 6.589 1.458 ( 0.337 -0.241 6.576) 6.589 1.511 ( -1.235 -2.604 -6.573) 7.177 1.511 ( -1.235 -2.604 6.573) 7.177 1.557 ( -3.104 -0.271 -2.137) 3.778 1.557 ( -3.104 -0.271 2.137) 3.778 1.838 ( -2.567 1.323 -0.276) 2.902 1.838 ( -2.567 1.323 0.276) 2.902 2.129 ( 1.963 1.589 -10.757) 11.050 2.129 ( 1.963 1.589 10.757) 11.050 2.577 ( -4.460 0.321 -1.401) 4.685 2.577 ( -4.460 0.321 1.401) 4.685 2.814 ( 0.608 1.299 -0.758) 1.622 2.814 ( 0.608 1.299 0.758) 1.622 3.095 ( -5.142 -0.749 -1.914) 5.538 3.095 ( -5.142 -0.749 1.914) 5.538 3.610 ( 1.518 0.487 -0.691) 1.737 3.610 ( 1.518 0.487 0.691) 1.737 3.682 ( 4.098 -1.839 -3.649) 5.787 3.682 ( 4.098 -1.839 3.649) 5.787 3.762 ( 2.035 -0.009 -1.340) 2.437 3.762 ( 2.035 -0.009 1.340) 2.437 4.083 ( -6.476 -1.051 -1.393) 6.707 4.083 ( -6.476 -1.051 1.393) 6.707 4.581 ( 1.540 0.735 -9.105) 9.264 4.581 ( 1.540 0.735 9.105) 9.264 5.120 ( 2.696 0.170 -0.766) 2.807 5.120 ( 2.696 0.170 0.766) 2.807 ======================= Grid point 394 (120/129) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.577 ( -0.000 5.286 -5.914) 7.933 0.577 ( -0.000 5.286 5.914) 7.933 0.747 ( -0.000 4.924 -10.274) 11.393 0.747 ( -0.000 4.924 10.274) 11.393 1.123 ( -0.000 2.122 -7.479) 7.774 1.123 ( -0.000 2.122 7.479) 7.774 1.252 ( 0.000 -2.331 -2.617) 3.504 1.252 ( 0.000 -2.331 2.617) 3.504 1.465 ( -0.000 0.798 -9.643) 9.676 1.465 ( -0.000 0.798 9.643) 9.676 1.524 ( 0.000 -4.339 -5.030) 6.643 1.524 ( 0.000 -4.339 5.030) 6.643 1.525 ( 0.000 -0.631 -1.661) 1.777 1.525 ( 0.000 -0.631 1.661) 1.777 1.813 ( -0.000 0.785 -0.591) 0.983 1.813 ( -0.000 0.785 0.591) 0.983 2.141 ( -0.000 1.770 -10.363) 10.513 2.141 ( -0.000 1.770 10.363) 10.513 2.530 ( 0.000 -0.028 -0.906) 0.906 2.530 ( 0.000 -0.028 0.906) 0.906 2.822 ( -0.000 0.265 -0.025) 0.266 2.822 ( -0.000 0.265 0.025) 0.266 3.033 ( 0.000 -0.154 -2.345) 2.350 3.033 ( 0.000 -0.154 2.345) 2.350 3.624 ( -0.000 0.563 -0.915) 1.074 3.624 ( -0.000 0.563 0.915) 1.074 3.725 ( 0.000 -0.581 -3.707) 3.752 3.725 ( 0.000 -0.581 3.707) 3.752 3.810 ( 0.000 -2.473 -3.793) 4.529 3.810 ( 0.000 -2.473 3.793) 4.529 4.001 ( -0.000 0.154 -0.505) 0.528 4.001 ( -0.000 0.154 0.505) 0.528 4.591 ( -0.000 0.864 -9.212) 9.252 4.591 ( -0.000 0.864 9.212) 9.252 5.146 ( -0.000 0.345 -1.458) 1.499 5.146 ( -0.000 0.345 1.458) 1.499 ======================= Grid point 408 (121/129) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.962 ( -8.600 0.000 -4.978) 9.937 0.962 ( -8.600 0.000 4.978) 9.937 1.076 ( -2.063 0.000 -3.332) 3.919 1.076 ( -2.063 0.000 3.332) 3.919 1.143 ( 1.778 -0.000 -0.337) 1.810 1.143 ( 1.778 -0.000 0.337) 1.810 1.460 ( -1.706 0.000 -1.908) 2.559 1.460 ( -1.706 0.000 1.908) 2.559 1.561 ( -3.731 0.000 -2.692) 4.601 1.561 ( -3.731 0.000 2.692) 4.601 1.730 ( -0.269 0.000 -2.402) 2.417 1.730 ( -0.269 0.000 2.402) 2.417 1.966 ( 1.189 -0.000 -10.485) 10.552 1.966 ( 1.189 -0.000 10.485) 10.552 2.073 ( -10.188 0.000 -1.029) 10.240 2.073 ( -10.188 0.000 1.029) 10.240 2.152 ( -0.700 0.000 -4.490) 4.545 2.152 ( -0.700 0.000 4.490) 4.545 2.724 ( 3.372 -0.000 -2.637) 4.280 2.724 ( 3.372 -0.000 2.637) 4.280 2.853 ( -2.551 0.000 -2.641) 3.672 2.853 ( -2.551 0.000 2.641) 3.672 3.127 ( 1.383 -0.000 -1.833) 2.296 3.127 ( 1.383 -0.000 1.833) 2.296 3.391 ( 0.325 -0.000 -0.368) 0.491 3.391 ( 0.325 -0.000 0.368) 0.491 3.625 ( 2.330 -0.000 -0.628) 2.413 3.625 ( 2.330 -0.000 0.628) 2.413 3.770 ( -3.334 0.000 -0.517) 3.374 3.770 ( -3.334 0.000 0.517) 3.374 4.289 ( -0.170 0.000 -2.608) 2.614 4.289 ( -0.170 0.000 2.608) 2.614 4.416 ( 2.246 -0.000 -0.534) 2.308 4.416 ( 2.246 -0.000 0.534) 2.308 4.986 ( 0.532 -0.000 -2.029) 2.098 4.986 ( 0.532 -0.000 2.029) 2.098 ======================= Grid point 412 (122/129) ======================= q-point: (-0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.810 ( -7.511 -1.024 -6.569) 10.031 0.810 ( -7.511 -1.024 6.569) 10.031 1.012 ( -3.181 0.929 -1.764) 3.754 1.012 ( -3.181 0.929 1.764) 3.754 1.199 ( 1.733 -1.967 -1.103) 2.844 1.199 ( 1.733 -1.967 1.103) 2.844 1.416 ( -2.399 0.361 -3.259) 4.063 1.416 ( -2.399 0.361 3.259) 4.063 1.500 ( -2.254 -0.028 -4.409) 4.952 1.500 ( -2.254 -0.028 4.409) 4.952 1.693 ( -4.478 0.277 -1.705) 4.800 1.693 ( -4.478 0.277 1.705) 4.800 1.841 ( -12.716 0.054 -1.152) 12.768 1.841 ( -12.716 0.054 1.152) 12.768 1.981 ( -0.306 0.098 -5.398) 5.408 1.981 ( -0.306 0.098 5.398) 5.408 2.120 ( -1.987 0.702 -8.792) 9.041 2.120 ( -1.987 0.702 8.792) 9.041 2.742 ( -1.620 0.015 -1.828) 2.443 2.742 ( -1.620 0.015 1.828) 2.443 2.829 ( -0.231 0.218 -1.234) 1.274 2.829 ( -0.231 0.218 1.234) 1.274 3.170 ( 2.085 -0.011 -2.068) 2.937 3.170 ( 2.085 -0.011 2.068) 2.937 3.430 ( 4.183 0.028 -0.762) 4.252 3.430 ( 4.183 0.028 0.762) 4.252 3.646 ( -0.656 -0.300 -1.431) 1.602 3.646 ( -0.656 -0.300 1.431) 1.602 3.721 ( -1.032 -0.107 -0.419) 1.119 3.721 ( -1.032 -0.107 0.419) 1.119 4.259 ( -2.986 -0.242 -0.292) 3.010 4.259 ( -2.986 -0.242 0.292) 3.010 4.476 ( 3.775 0.056 -5.578) 6.736 4.476 ( 3.775 0.056 5.578) 6.736 5.008 ( 1.843 -0.186 -0.656) 1.965 5.008 ( 1.843 -0.186 0.656) 1.965 ======================= Grid point 414 (123/129) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.696 ( -4.758 -0.398 -5.803) 7.515 0.696 ( -4.758 -0.398 5.803) 7.515 0.955 ( -2.227 2.622 -4.832) 5.932 0.955 ( -2.227 2.622 4.832) 5.932 1.204 ( -2.512 -3.764 -2.943) 5.398 1.204 ( -2.512 -3.764 2.943) 5.398 1.381 ( -2.141 1.626 -4.394) 5.151 1.381 ( -2.141 1.626 4.394) 5.151 1.464 ( -2.766 -1.392 -3.945) 5.015 1.464 ( -2.766 -1.392 3.945) 5.015 1.547 ( -7.389 -0.342 -2.541) 7.821 1.547 ( -7.389 -0.342 2.541) 7.821 1.659 ( -6.646 0.566 -2.107) 6.995 1.659 ( -6.646 0.566 2.107) 6.995 1.932 ( -4.385 0.833 -1.873) 4.841 1.932 ( -4.385 0.833 1.873) 4.841 2.108 ( 1.417 0.801 -12.072) 12.181 2.108 ( 1.417 0.801 12.072) 12.181 2.677 ( -4.772 0.269 -2.084) 5.214 2.677 ( -4.772 0.269 2.084) 5.214 2.827 ( 0.156 0.801 -1.234) 1.480 2.827 ( 0.156 0.801 1.234) 1.480 3.167 ( -2.679 -0.233 -0.013) 2.689 3.167 ( -2.679 -0.233 0.013) 2.689 3.541 ( 6.687 0.065 -0.718) 6.726 3.541 ( 6.687 0.065 0.718) 6.726 3.619 ( -1.190 -0.816 -1.029) 1.772 3.619 ( -1.190 -0.816 1.029) 1.772 3.733 ( 1.486 -0.015 -1.873) 2.391 3.733 ( 1.486 -0.015 1.873) 2.391 4.182 ( -5.288 -0.634 -1.238) 5.468 4.182 ( -5.288 -0.634 1.238) 5.468 4.544 ( 3.148 0.262 -8.351) 8.928 4.544 ( 3.148 0.262 8.351) 8.928 5.059 ( 3.312 -0.141 -0.262) 3.325 5.059 ( 3.312 -0.141 0.262) 3.325 ======================= Grid point 416 (124/129) ======================= q-point: (-0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.640 ( -0.649 2.298 -3.570) 4.295 0.640 ( -0.649 2.298 3.570) 4.295 0.880 ( -4.257 4.482 -7.130) 9.437 0.880 ( -4.257 4.482 7.130) 9.437 1.162 ( -2.880 -2.816 -4.765) 6.239 1.162 ( -2.880 -2.816 4.765) 6.239 1.278 ( -5.199 0.369 -2.651) 5.847 1.278 ( -5.199 0.369 2.651) 5.847 1.448 ( 0.311 -1.644 -0.518) 1.751 1.448 ( 0.311 -1.644 0.518) 1.751 1.493 ( -1.177 -0.927 -7.720) 7.864 1.493 ( -1.177 -0.927 7.720) 7.864 1.558 ( -3.582 0.376 -2.057) 4.148 1.558 ( -3.582 0.376 2.057) 4.148 1.849 ( -3.091 0.787 -1.376) 3.474 1.849 ( -3.091 0.787 1.377) 3.474 2.142 ( 2.036 1.074 -11.336) 11.568 2.142 ( 2.036 1.074 11.336) 11.568 2.580 ( -4.683 0.237 -1.522) 4.929 2.580 ( -4.683 0.237 1.522) 4.929 2.825 ( 0.112 0.932 -0.822) 1.248 2.825 ( 0.112 0.932 0.822) 1.248 3.088 ( -4.887 -0.469 -1.489) 5.130 3.088 ( -4.887 -0.469 1.489) 5.130 3.614 ( 1.348 0.296 -1.012) 1.712 3.614 ( 1.348 0.296 1.012) 1.712 3.665 ( 4.395 -1.406 -3.893) 6.037 3.665 ( 4.395 -1.406 3.893) 6.037 3.763 ( 1.677 0.088 -1.663) 2.363 3.763 ( 1.677 0.088 1.663) 2.363 4.075 ( -6.016 -0.647 -0.928) 6.121 4.075 ( -6.016 -0.647 0.928) 6.121 4.587 ( 1.587 0.492 -9.109) 9.259 4.587 ( 1.587 0.492 9.109) 9.259 5.122 ( 2.911 0.199 -0.410) 2.947 5.122 ( 2.911 0.199 0.410) 2.947 ======================= Grid point 418 (125/129) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.627 ( -0.000 4.650 -3.376) 5.747 0.627 ( -0.000 4.650 3.376) 5.747 0.795 ( -0.000 4.587 -9.138) 10.224 0.795 ( -0.000 4.587 9.138) 10.224 1.141 ( -0.000 1.556 -6.017) 6.215 1.141 ( -0.000 1.556 6.017) 6.215 1.228 ( 0.000 -2.427 -2.208) 3.281 1.228 ( 0.000 -2.427 2.208) 3.281 1.463 ( 0.000 -1.888 -0.844) 2.068 1.463 ( 0.000 -1.888 0.844) 2.068 1.494 ( 0.000 -0.943 -8.430) 8.483 1.494 ( 0.000 -0.943 8.430) 8.483 1.519 ( 0.000 -0.558 -2.237) 2.306 1.519 ( 0.000 -0.558 2.237) 2.306 1.819 ( -0.000 0.439 -0.922) 1.021 1.819 ( -0.000 0.439 0.922) 1.021 2.158 ( -0.000 1.470 -10.872) 10.970 2.158 ( -0.000 1.470 10.872) 10.970 2.530 ( 0.000 -0.021 -0.874) 0.874 2.530 ( 0.000 -0.021 0.874) 0.874 2.825 ( -0.000 0.228 -0.022) 0.229 2.825 ( -0.000 0.228 0.022) 0.229 3.032 ( -0.000 0.092 -1.763) 1.766 3.032 ( -0.000 0.092 1.763) 1.766 3.629 ( -0.000 0.426 -0.904) 1.000 3.629 ( -0.000 0.426 0.904) 1.000 3.716 ( 0.000 -1.228 -3.584) 3.789 3.716 ( 0.000 -1.228 3.584) 3.789 3.791 ( 0.000 -1.161 -2.500) 2.756 3.791 ( 0.000 -1.161 2.500) 2.756 4.002 ( -0.000 0.133 -0.505) 0.523 4.002 ( -0.000 0.133 0.505) 0.523 4.599 ( -0.000 0.670 -9.149) 9.174 4.599 ( -0.000 0.670 9.149) 9.174 5.150 ( -0.000 0.420 -0.956) 1.044 5.150 ( -0.000 0.420 0.956) 1.044 ======================= Grid point 436 (126/129) ======================= q-point: (-0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.694 ( -4.168 0.000 -5.411) 6.830 0.694 ( -4.168 0.000 5.411) 6.830 0.969 ( -1.837 0.000 -3.965) 4.370 0.969 ( -1.837 0.000 3.965) 4.370 1.184 ( -2.573 0.000 -2.410) 3.525 1.184 ( -2.573 0.000 2.410) 3.525 1.390 ( -1.584 0.000 -3.711) 4.035 1.390 ( -1.584 0.000 3.711) 4.035 1.455 ( -3.541 0.000 -1.458) 3.829 1.455 ( -3.541 0.000 1.458) 3.829 1.546 ( -7.499 0.000 -3.198) 8.152 1.546 ( -7.499 0.000 3.198) 8.152 1.662 ( -6.569 0.000 -2.137) 6.908 1.662 ( -6.569 0.000 2.137) 6.908 1.936 ( -4.346 0.000 -2.227) 4.883 1.936 ( -4.346 0.000 2.227) 4.883 2.113 ( 1.320 -0.000 -12.256) 12.327 2.113 ( 1.320 -0.000 12.256) 12.327 2.679 ( -4.750 0.000 -2.153) 5.215 2.679 ( -4.750 0.000 2.153) 5.215 2.832 ( 0.217 -0.000 -1.234) 1.252 2.832 ( 0.217 -0.000 1.234) 1.252 3.166 ( -2.771 0.000 -0.014) 2.771 3.166 ( -2.771 0.000 0.014) 2.771 3.541 ( 6.746 -0.000 -0.782) 6.791 3.541 ( 6.746 -0.000 0.782) 6.791 3.615 ( -1.274 0.000 -1.202) 1.751 3.615 ( -1.274 0.000 1.202) 1.751 3.733 ( 1.546 -0.000 -1.902) 2.452 3.733 ( 1.546 -0.000 1.902) 2.452 4.179 ( -5.301 0.000 -1.118) 5.418 4.179 ( -5.301 0.000 1.118) 5.418 4.545 ( 3.178 -0.000 -8.404) 8.984 4.545 ( 3.178 -0.000 8.404) 8.984 5.058 ( 3.395 -0.000 -0.292) 3.407 5.058 ( 3.395 -0.000 0.292) 3.407 ======================= Grid point 440 (127/129) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.657 ( 0.293 0.909 -2.242) 2.436 0.657 ( 0.293 0.909 2.242) 2.436 0.914 ( -4.389 1.950 -7.073) 8.549 0.914 ( -4.389 1.950 7.073) 8.549 1.138 ( -1.246 -1.536 -4.373) 4.800 1.138 ( -1.246 -1.536 4.373) 4.800 1.282 ( -6.350 0.331 -2.422) 6.804 1.282 ( -6.350 0.331 2.422) 6.804 1.433 ( 0.298 -0.933 -3.180) 3.327 1.433 ( 0.298 -0.933 3.180) 3.327 1.489 ( -0.917 -0.134 -7.654) 7.710 1.489 ( -0.917 -0.134 7.654) 7.710 1.562 ( -3.894 0.234 -1.767) 4.282 1.562 ( -3.894 0.234 1.767) 4.282 1.854 ( -3.357 0.258 -2.227) 4.037 1.854 ( -3.357 0.258 2.227) 4.037 2.149 ( 2.076 0.374 -11.736) 11.924 2.149 ( 2.076 0.374 11.736) 11.924 2.581 ( -4.810 0.086 -1.592) 5.067 2.581 ( -4.810 0.086 1.592) 5.067 2.832 ( -0.184 0.336 -0.854) 0.936 2.832 ( -0.184 0.336 0.854) 0.936 3.085 ( -4.691 -0.153 -1.227) 4.851 3.085 ( -4.691 -0.153 1.227) 4.851 3.616 ( 1.195 0.073 -1.513) 1.929 3.616 ( 1.195 0.073 1.513) 1.929 3.655 ( 4.534 -0.494 -3.503) 5.751 3.655 ( 4.534 -0.494 3.503) 5.751 3.764 ( 1.575 0.043 -1.870) 2.445 3.764 ( 1.575 0.043 1.870) 2.445 4.070 ( -5.748 -0.215 -0.713) 5.796 4.070 ( -5.748 -0.215 0.713) 5.796 4.590 ( 1.610 0.171 -9.095) 9.238 4.590 ( 1.610 0.171 9.095) 9.238 5.123 ( 3.039 0.087 -0.126) 3.043 5.123 ( 3.039 0.087 0.126) 3.043 ======================= Grid point 442 (128/129) ======================= q-point: (-0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.665 ( -0.000 2.773 -1.358) 3.087 0.665 ( -0.000 2.773 1.358) 3.087 0.834 ( -0.000 2.885 -8.371) 8.854 0.834 ( -0.000 2.885 8.371) 8.854 1.153 ( -0.000 0.691 -6.159) 6.198 1.153 ( -0.000 0.691 6.159) 6.198 1.207 ( 0.000 -1.671 -1.868) 2.506 1.207 ( 0.000 -1.671 1.868) 2.506 1.440 ( 0.000 -1.892 -6.626) 6.891 1.440 ( 0.000 -1.892 6.626) 6.891 1.495 ( -0.000 0.357 -11.295) 11.300 1.495 ( -0.000 0.357 11.295) 11.300 1.514 ( 0.000 -0.327 -2.635) 2.655 1.514 ( 0.000 -0.327 2.635) 2.655 1.822 ( -0.000 0.219 -1.918) 1.931 1.822 ( -0.000 0.219 1.918) 1.931 2.169 ( -0.000 0.796 -11.293) 11.321 2.169 ( -0.000 0.796 11.293) 11.321 2.529 ( 0.000 -0.010 -0.851) 0.851 2.529 ( 0.000 -0.010 0.851) 0.851 2.827 ( -0.000 0.131 -0.012) 0.132 2.827 ( -0.000 0.131 0.012) 0.132 3.034 ( -0.000 0.145 -1.382) 1.390 3.034 ( -0.000 0.145 1.382) 1.390 3.632 ( -0.000 0.203 -1.117) 1.135 3.632 ( -0.000 0.203 1.117) 1.135 3.704 ( 0.000 -0.953 -3.625) 3.748 3.704 ( 0.000 -0.953 3.625) 3.748 3.785 ( 0.000 -0.315 -1.017) 1.065 3.785 ( 0.000 -0.315 1.017) 1.065 4.003 ( -0.000 0.077 -0.506) 0.512 4.003 ( -0.000 0.077 0.506) 0.512 4.604 ( -0.000 0.358 -9.075) 9.082 4.604 ( -0.000 0.358 9.075) 9.082 5.154 ( -0.000 0.286 -0.585) 0.651 5.154 ( -0.000 0.286 0.585) 0.651 ======================= Grid point 466 (129/129) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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| 0.679 ( -0.000 0.000 -0.089) 0.089 0.679 ( -0.000 0.000 0.089) 0.089 0.849 ( -0.000 0.000 -8.109) 8.109 0.849 ( -0.000 0.000 8.109) 8.109 1.156 ( -0.000 0.000 -6.485) 6.485 1.156 ( -0.000 0.000 6.485) 6.485 1.198 ( 0.000 -0.000 -1.728) 1.728 1.198 ( 0.000 -0.000 1.728) 1.728 1.430 ( -0.000 0.000 -7.380) 7.380 1.430 ( -0.000 0.000 7.380) 7.380 1.497 ( -0.000 0.000 -11.393) 11.393 1.497 ( -0.000 0.000 11.393) 11.393 1.513 ( -0.000 0.000 -2.776) 2.776 1.513 ( -0.000 0.000 2.776) 2.776 1.823 ( -0.000 0.000 -2.321) 2.321 1.823 ( -0.000 0.000 2.321) 2.321 2.173 ( -0.000 0.000 -11.462) 11.462 2.173 ( -0.000 0.000 11.462) 11.462 2.529 ( -0.000 0.000 -0.843) 0.843 2.529 ( -0.000 0.000 0.843) 0.843 2.827 ( -0.000 0.000 -0.000) 0.000 2.827 ( -0.000 0.000 0.000) 0.000 3.035 ( -0.000 0.000 -1.250) 1.250 3.035 ( -0.000 0.000 1.250) 1.250 3.633 ( -0.000 0.000 -1.321) 1.321 3.633 ( -0.000 0.000 1.321) 1.321 3.699 ( -0.000 0.000 -3.535) 3.535 3.699 ( -0.000 0.000 3.535) 3.535 3.783 ( -0.000 0.000 -0.552) 0.552 3.783 ( -0.000 0.000 0.552) 0.552 4.004 ( -0.000 0.000 -0.506) 0.506 4.004 ( -0.000 0.000 0.506) 0.506 4.606 ( -0.000 0.000 -9.044) 9.044 4.606 ( -0.000 0.000 9.044) 9.044 5.155 ( -0.000 0.000 -0.428) 0.428 5.155 ( -0.000 0.000 0.428) 0.428 =================== 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 35.744 25.886 21.515 0.000 0.000 -0.000 3/20736 20.0 10.287 4.625 7.096 0.000 0.000 -0.000 3/20736 30.0 6.211 2.401 4.531 0.000 0.000 -0.000 3/20736 40.0 4.552 1.640 3.405 0.000 0.000 -0.000 3/20736 50.0 3.638 1.256 2.753 0.000 0.000 -0.000 3/20736 60.0 3.050 1.024 2.322 0.000 0.000 -0.000 3/20736 70.0 2.634 0.867 2.013 0.000 0.000 -0.000 3/20736 80.0 2.322 0.753 1.779 0.000 0.000 -0.000 3/20736 90.0 2.078 0.666 1.595 0.000 0.000 -0.000 3/20736 100.0 1.881 0.598 1.446 0.000 0.000 -0.000 3/20736 110.0 1.718 0.542 1.323 0.000 0.000 -0.000 3/20736 120.0 1.582 0.497 1.219 0.000 0.000 -0.000 3/20736 130.0 1.466 0.458 1.130 0.000 0.000 -0.000 3/20736 140.0 1.365 0.425 1.053 0.000 0.000 -0.000 3/20736 150.0 1.278 0.396 0.986 0.000 0.000 -0.000 3/20736 160.0 1.201 0.372 0.927 0.000 0.000 -0.000 3/20736 170.0 1.133 0.350 0.875 0.000 0.000 -0.000 3/20736 180.0 1.072 0.330 0.828 0.000 0.000 -0.000 3/20736 190.0 1.017 0.313 0.786 0.000 0.000 -0.000 3/20736 200.0 0.968 0.297 0.748 0.000 0.000 -0.000 3/20736 210.0 0.923 0.283 0.714 0.000 0.000 -0.000 3/20736 220.0 0.882 0.270 0.682 0.000 0.000 -0.000 3/20736 230.0 0.845 0.258 0.653 0.000 0.000 -0.000 3/20736 240.0 0.810 0.248 0.627 0.000 0.000 -0.000 3/20736 250.0 0.779 0.238 0.602 0.000 0.000 -0.000 3/20736 260.0 0.749 0.229 0.580 0.000 0.000 -0.000 3/20736 270.0 0.722 0.220 0.559 0.000 0.000 -0.000 3/20736 280.0 0.697 0.212 0.539 0.000 0.000 -0.000 3/20736 290.0 0.673 0.205 0.521 0.000 0.000 -0.000 3/20736 300.0 0.651 0.198 0.504 0.000 0.000 -0.000 3/20736 310.0 0.631 0.192 0.488 0.000 0.000 -0.000 3/20736 320.0 0.611 0.186 0.473 0.000 0.000 -0.000 3/20736 330.0 0.593 0.180 0.459 0.000 0.000 -0.000 3/20736 340.0 0.576 0.175 0.446 0.000 0.000 -0.000 3/20736 350.0 0.560 0.170 0.433 0.000 0.000 -0.000 3/20736 360.0 0.544 0.165 0.421 0.000 0.000 -0.000 3/20736 370.0 0.530 0.161 0.410 0.000 0.000 -0.000 3/20736 380.0 0.516 0.157 0.399 0.000 0.000 -0.000 3/20736 390.0 0.503 0.153 0.389 0.000 0.000 -0.000 3/20736 400.0 0.491 0.149 0.380 0.000 0.000 -0.000 3/20736 410.0 0.479 0.145 0.371 0.000 0.000 -0.000 3/20736 420.0 0.467 0.142 0.362 0.000 0.000 -0.000 3/20736 430.0 0.457 0.138 0.354 0.000 0.000 -0.000 3/20736 440.0 0.446 0.135 0.346 0.000 0.000 -0.000 3/20736 450.0 0.437 0.132 0.338 0.000 0.000 -0.000 3/20736 460.0 0.427 0.129 0.331 0.000 0.000 -0.000 3/20736 470.0 0.418 0.127 0.324 0.000 0.000 -0.000 3/20736 480.0 0.410 0.124 0.317 0.000 0.000 -0.000 3/20736 490.0 0.401 0.121 0.311 0.000 0.000 -0.000 3/20736 500.0 0.393 0.119 0.305 0.000 0.000 -0.000 3/20736 510.0 0.386 0.117 0.299 0.000 0.000 -0.000 3/20736 520.0 0.378 0.114 0.293 0.000 0.000 -0.000 3/20736 530.0 0.371 0.112 0.288 0.000 0.000 -0.000 3/20736 540.0 0.365 0.110 0.282 0.000 0.000 -0.000 3/20736 550.0 0.358 0.108 0.277 0.000 0.000 -0.000 3/20736 560.0 0.352 0.106 0.272 0.000 0.000 -0.000 3/20736 570.0 0.346 0.104 0.268 0.000 0.000 -0.000 3/20736 580.0 0.340 0.103 0.263 0.000 0.000 -0.000 3/20736 590.0 0.334 0.101 0.259 0.000 0.000 -0.000 3/20736 600.0 0.328 0.099 0.254 0.000 0.000 -0.000 3/20736 610.0 0.323 0.098 0.250 0.000 0.000 -0.000 3/20736 620.0 0.318 0.096 0.246 0.000 0.000 -0.000 3/20736 630.0 0.313 0.095 0.242 0.000 0.000 -0.000 3/20736 640.0 0.308 0.093 0.238 0.000 0.000 -0.000 3/20736 650.0 0.303 0.092 0.235 0.000 0.000 -0.000 3/20736 660.0 0.299 0.090 0.231 0.000 0.000 -0.000 3/20736 670.0 0.294 0.089 0.228 0.000 0.000 -0.000 3/20736 680.0 0.290 0.088 0.225 0.000 0.000 -0.000 3/20736 690.0 0.286 0.086 0.221 0.000 0.000 -0.000 3/20736 700.0 0.282 0.085 0.218 0.000 0.000 -0.000 3/20736 710.0 0.278 0.084 0.215 0.000 0.000 -0.000 3/20736 720.0 0.274 0.083 0.212 0.000 0.000 -0.000 3/20736 730.0 0.270 0.082 0.209 0.000 0.000 -0.000 3/20736 740.0 0.267 0.081 0.206 0.000 0.000 -0.000 3/20736 750.0 0.263 0.079 0.204 0.000 0.000 -0.000 3/20736 760.0 0.260 0.078 0.201 0.000 0.000 -0.000 3/20736 770.0 0.256 0.077 0.198 0.000 0.000 -0.000 3/20736 780.0 0.253 0.076 0.196 0.000 0.000 -0.000 3/20736 790.0 0.250 0.075 0.193 0.000 0.000 -0.000 3/20736 800.0 0.247 0.074 0.191 0.000 0.000 -0.000 3/20736 810.0 0.244 0.074 0.189 0.000 0.000 -0.000 3/20736 820.0 0.241 0.073 0.186 0.000 0.000 -0.000 3/20736 830.0 0.238 0.072 0.184 0.000 0.000 -0.000 3/20736 840.0 0.235 0.071 0.182 0.000 0.000 -0.000 3/20736 850.0 0.232 0.070 0.180 0.000 0.000 -0.000 3/20736 860.0 0.230 0.069 0.178 0.000 0.000 -0.000 3/20736 870.0 0.227 0.068 0.176 0.000 0.000 -0.000 3/20736 880.0 0.224 0.068 0.174 0.000 0.000 -0.000 3/20736 890.0 0.222 0.067 0.172 0.000 0.000 -0.000 3/20736 900.0 0.219 0.066 0.170 0.000 0.000 -0.000 3/20736 910.0 0.217 0.065 0.168 0.000 0.000 -0.000 3/20736 920.0 0.215 0.065 0.166 0.000 0.000 -0.000 3/20736 930.0 0.212 0.064 0.165 0.000 0.000 -0.000 3/20736 940.0 0.210 0.063 0.163 0.000 0.000 -0.000 3/20736 950.0 0.208 0.063 0.161 0.000 0.000 -0.000 3/20736 960.0 0.206 0.062 0.159 0.000 0.000 -0.000 3/20736 970.0 0.204 0.061 0.158 0.000 0.000 -0.000 3/20736 980.0 0.202 0.061 0.156 0.000 0.000 -0.000 3/20736 990.0 0.200 0.060 0.155 0.000 0.000 -0.000 3/20736 1000.0 0.198 0.060 0.153 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 2026-01-08 00:09:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|