----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:07:04]------------------------- 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 2.227105930000000 -8.358471404999998 0.000000000000000 b 2.227105930000000 8.358471404999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.578661700000000 Atomic positions (fractional): *1 Cd 0.46183902199076 0.53816097800924 0.25000000000000 112.411 2 Cd 0.53816097800924 0.46183902199076 0.75000000000000 112.411 *3 Te 0.37665224107861 0.62334775892139 0.04423739417470 127.600 4 Te 0.62334775892139 0.37665224107861 0.95576260582530 127.600 *5 Te 0.93296879858110 0.06703120141890 0.75000000000000 127.600 6 Te 0.06703120141890 0.93296879858110 0.25000000000000 127.600 7 Te 0.37665224107861 0.62334775892139 0.45576260582530 127.600 8 Te 0.62334775892139 0.37665224107861 0.54423739417470 127.600 *9 Cs 0.24860880704215 0.75139119295785 0.75000000000000 132.905 10 Cs 0.75139119295785 0.24860880704215 0.25000000000000 132.905 *11 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 12 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.454211859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.716942809999995 0.000000000000000 c 0.000000000000000 0.000000000000000 11.578661700000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.03816097800924 0.25000000000000 112.411 > 1 2 Cd 0.00000000000000 0.46183902199076 0.75000000000000 112.411 > 2 3 Cd 0.00000000000000 0.53816097800924 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.96183902199076 0.75000000000000 112.411 > 2 *5 Te 0.50000000000000 0.12334775892139 0.04423739417470 127.600 > 3 6 Te 0.00000000000000 0.37665224107861 0.95576260582530 127.600 > 4 *7 Te 0.00000000000000 0.06703120141890 0.75000000000000 127.600 > 5 8 Te 0.50000000000000 0.43296879858110 0.25000000000000 127.600 > 6 9 Te 0.50000000000000 0.12334775892139 0.45576260582530 127.600 > 7 10 Te 0.00000000000000 0.37665224107861 0.54423739417470 127.600 > 8 11 Te 0.00000000000000 0.62334775892139 0.04423739417470 127.600 > 3 12 Te 0.50000000000000 0.87665224107861 0.95576260582530 127.600 > 4 13 Te 0.50000000000000 0.56703120141890 0.75000000000000 127.600 > 5 14 Te 0.00000000000000 0.93296879858110 0.25000000000000 127.600 > 6 15 Te 0.00000000000000 0.62334775892139 0.45576260582530 127.600 > 7 16 Te 0.50000000000000 0.87665224107861 0.54423739417470 127.600 > 8 *17 Cs 0.50000000000000 0.25139119295785 0.75000000000000 132.905 > 9 18 Cs 0.00000000000000 0.24860880704215 0.25000000000000 132.905 > 10 19 Cs 0.00000000000000 0.75139119295785 0.75000000000000 132.905 > 9 20 Cs 0.50000000000000 0.74860880704215 0.25000000000000 132.905 > 10 *21 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 11 22 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 12 23 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 11 24 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.362635579999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.716942809999995 0.000000000000000 c 0.000000000000000 0.000000000000000 23.157323399999999 Atomic positions (fractional): *1 Cd 0.16666666666667 0.03816097800924 0.12500000000000 112.411 > 1 2 Cd 0.50000000000000 0.03816097800924 0.12500000000000 112.411 > 1 3 Cd 0.83333333333333 0.03816097800924 0.12500000000000 112.411 > 1 4 Cd 0.16666666666667 0.03816097800924 0.62500000000000 112.411 > 1 5 Cd 0.50000000000000 0.03816097800924 0.62500000000000 112.411 > 1 6 Cd 0.83333333333333 0.03816097800924 0.62500000000000 112.411 > 1 7 Cd 0.00000000000000 0.46183902199076 0.37500000000000 112.411 > 2 8 Cd 0.33333333333333 0.46183902199076 0.37500000000000 112.411 > 2 9 Cd 0.66666666666667 0.46183902199076 0.37500000000000 112.411 > 2 10 Cd 0.00000000000000 0.46183902199076 0.87500000000000 112.411 > 2 11 Cd 0.33333333333333 0.46183902199076 0.87500000000000 112.411 > 2 12 Cd 0.66666666666667 0.46183902199076 0.87500000000000 112.411 > 2 13 Cd 0.00000000000000 0.53816097800924 0.12500000000000 112.411 > 1 14 Cd 0.33333333333333 0.53816097800924 0.12500000000000 112.411 > 1 15 Cd 0.66666666666667 0.53816097800924 0.12500000000000 112.411 > 1 16 Cd 0.00000000000000 0.53816097800924 0.62500000000000 112.411 > 1 17 Cd 0.33333333333333 0.53816097800924 0.62500000000000 112.411 > 1 18 Cd 0.66666666666667 0.53816097800924 0.62500000000000 112.411 > 1 19 Cd 0.16666666666667 0.96183902199076 0.37500000000000 112.411 > 2 20 Cd 0.50000000000000 0.96183902199076 0.37500000000000 112.411 > 2 21 Cd 0.83333333333333 0.96183902199076 0.37500000000000 112.411 > 2 22 Cd 0.16666666666667 0.96183902199076 0.87500000000000 112.411 > 2 23 Cd 0.50000000000000 0.96183902199076 0.87500000000000 112.411 > 2 24 Cd 0.83333333333333 0.96183902199076 0.87500000000000 112.411 > 2 *25 Te 0.16666666666667 0.12334775892139 0.02211869708735 127.600 > 3 26 Te 0.50000000000000 0.12334775892139 0.02211869708735 127.600 > 3 27 Te 0.83333333333333 0.12334775892139 0.02211869708735 127.600 > 3 28 Te 0.16666666666667 0.12334775892139 0.52211869708735 127.600 > 3 29 Te 0.50000000000000 0.12334775892139 0.52211869708735 127.600 > 3 30 Te 0.83333333333333 0.12334775892139 0.52211869708735 127.600 > 3 31 Te 0.00000000000000 0.37665224107861 0.47788130291265 127.600 > 4 32 Te 0.33333333333333 0.37665224107861 0.47788130291265 127.600 > 4 33 Te 0.66666666666667 0.37665224107861 0.47788130291265 127.600 > 4 34 Te 0.00000000000000 0.37665224107861 0.97788130291265 127.600 > 4 35 Te 0.33333333333333 0.37665224107861 0.97788130291265 127.600 > 4 36 Te 0.66666666666667 0.37665224107861 0.97788130291265 127.600 > 4 *37 Te 0.00000000000000 0.06703120141890 0.37500000000000 127.600 > 5 38 Te 0.33333333333333 0.06703120141890 0.37500000000000 127.600 > 5 39 Te 0.66666666666667 0.06703120141890 0.37500000000000 127.600 > 5 40 Te 0.00000000000000 0.06703120141890 0.87500000000000 127.600 > 5 41 Te 0.33333333333333 0.06703120141890 0.87500000000000 127.600 > 5 42 Te 0.66666666666667 0.06703120141890 0.87500000000000 127.600 > 5 43 Te 0.16666666666667 0.43296879858110 0.12500000000000 127.600 > 6 44 Te 0.50000000000000 0.43296879858110 0.12500000000000 127.600 > 6 45 Te 0.83333333333333 0.43296879858110 0.12500000000000 127.600 > 6 46 Te 0.16666666666667 0.43296879858110 0.62500000000000 127.600 > 6 47 Te 0.50000000000000 0.43296879858110 0.62500000000000 127.600 > 6 48 Te 0.83333333333333 0.43296879858110 0.62500000000000 127.600 > 6 49 Te 0.16666666666667 0.12334775892139 0.22788130291265 127.600 > 7 50 Te 0.50000000000000 0.12334775892139 0.22788130291265 127.600 > 7 51 Te 0.83333333333333 0.12334775892139 0.22788130291265 127.600 > 7 52 Te 0.16666666666667 0.12334775892139 0.72788130291265 127.600 > 7 53 Te 0.50000000000000 0.12334775892139 0.72788130291265 127.600 > 7 54 Te 0.83333333333333 0.12334775892139 0.72788130291265 127.600 > 7 55 Te 0.00000000000000 0.37665224107861 0.27211869708735 127.600 > 8 56 Te 0.33333333333333 0.37665224107861 0.27211869708735 127.600 > 8 57 Te 0.66666666666667 0.37665224107861 0.27211869708735 127.600 > 8 58 Te 0.00000000000000 0.37665224107861 0.77211869708735 127.600 > 8 59 Te 0.33333333333333 0.37665224107861 0.77211869708735 127.600 > 8 60 Te 0.66666666666667 0.37665224107861 0.77211869708735 127.600 > 8 61 Te 0.00000000000000 0.62334775892139 0.02211869708735 127.600 > 3 62 Te 0.33333333333333 0.62334775892139 0.02211869708735 127.600 > 3 63 Te 0.66666666666667 0.62334775892139 0.02211869708735 127.600 > 3 64 Te 0.00000000000000 0.62334775892139 0.52211869708735 127.600 > 3 65 Te 0.33333333333333 0.62334775892139 0.52211869708735 127.600 > 3 66 Te 0.66666666666667 0.62334775892139 0.52211869708735 127.600 > 3 67 Te 0.16666666666667 0.87665224107861 0.47788130291265 127.600 > 4 68 Te 0.50000000000000 0.87665224107861 0.47788130291265 127.600 > 4 69 Te 0.83333333333333 0.87665224107861 0.47788130291265 127.600 > 4 70 Te 0.16666666666667 0.87665224107861 0.97788130291265 127.600 > 4 71 Te 0.50000000000000 0.87665224107861 0.97788130291265 127.600 > 4 72 Te 0.83333333333333 0.87665224107861 0.97788130291265 127.600 > 4 73 Te 0.16666666666667 0.56703120141890 0.37500000000000 127.600 > 5 74 Te 0.50000000000000 0.56703120141890 0.37500000000000 127.600 > 5 75 Te 0.83333333333333 0.56703120141890 0.37500000000000 127.600 > 5 76 Te 0.16666666666667 0.56703120141890 0.87500000000000 127.600 > 5 77 Te 0.50000000000000 0.56703120141890 0.87500000000000 127.600 > 5 78 Te 0.83333333333333 0.56703120141890 0.87500000000000 127.600 > 5 79 Te 0.00000000000000 0.93296879858110 0.12500000000000 127.600 > 6 80 Te 0.33333333333333 0.93296879858110 0.12500000000000 127.600 > 6 81 Te 0.66666666666667 0.93296879858110 0.12500000000000 127.600 > 6 82 Te 0.00000000000000 0.93296879858110 0.62500000000000 127.600 > 6 83 Te 0.33333333333333 0.93296879858110 0.62500000000000 127.600 > 6 84 Te 0.66666666666667 0.93296879858110 0.62500000000000 127.600 > 6 85 Te 0.00000000000000 0.62334775892139 0.22788130291265 127.600 > 7 86 Te 0.33333333333333 0.62334775892139 0.22788130291265 127.600 > 7 87 Te 0.66666666666667 0.62334775892139 0.22788130291265 127.600 > 7 88 Te 0.00000000000000 0.62334775892139 0.72788130291265 127.600 > 7 89 Te 0.33333333333333 0.62334775892139 0.72788130291265 127.600 > 7 90 Te 0.66666666666667 0.62334775892139 0.72788130291265 127.600 > 7 91 Te 0.16666666666667 0.87665224107861 0.27211869708735 127.600 > 8 92 Te 0.50000000000000 0.87665224107861 0.27211869708735 127.600 > 8 93 Te 0.83333333333333 0.87665224107861 0.27211869708735 127.600 > 8 94 Te 0.16666666666667 0.87665224107861 0.77211869708735 127.600 > 8 95 Te 0.50000000000000 0.87665224107861 0.77211869708735 127.600 > 8 96 Te 0.83333333333333 0.87665224107861 0.77211869708735 127.600 > 8 *97 Cs 0.16666666666667 0.25139119295785 0.37500000000000 132.905 > 9 98 Cs 0.50000000000000 0.25139119295785 0.37500000000000 132.905 > 9 99 Cs 0.83333333333333 0.25139119295785 0.37500000000000 132.905 > 9 100 Cs 0.16666666666667 0.25139119295785 0.87500000000000 132.905 > 9 101 Cs 0.50000000000000 0.25139119295785 0.87500000000000 132.905 > 9 102 Cs 0.83333333333333 0.25139119295785 0.87500000000000 132.905 > 9 103 Cs 0.00000000000000 0.24860880704215 0.12500000000000 132.905 > 10 104 Cs 0.33333333333333 0.24860880704215 0.12500000000000 132.905 > 10 105 Cs 0.66666666666667 0.24860880704215 0.12500000000000 132.905 > 10 106 Cs 0.00000000000000 0.24860880704215 0.62500000000000 132.905 > 10 107 Cs 0.33333333333333 0.24860880704215 0.62500000000000 132.905 > 10 108 Cs 0.66666666666667 0.24860880704215 0.62500000000000 132.905 > 10 109 Cs 0.00000000000000 0.75139119295785 0.37500000000000 132.905 > 9 110 Cs 0.33333333333333 0.75139119295785 0.37500000000000 132.905 > 9 111 Cs 0.66666666666667 0.75139119295785 0.37500000000000 132.905 > 9 112 Cs 0.00000000000000 0.75139119295785 0.87500000000000 132.905 > 9 113 Cs 0.33333333333333 0.75139119295785 0.87500000000000 132.905 > 9 114 Cs 0.66666666666667 0.75139119295785 0.87500000000000 132.905 > 9 115 Cs 0.16666666666667 0.74860880704215 0.12500000000000 132.905 > 10 116 Cs 0.50000000000000 0.74860880704215 0.12500000000000 132.905 > 10 117 Cs 0.83333333333333 0.74860880704215 0.12500000000000 132.905 > 10 118 Cs 0.16666666666667 0.74860880704215 0.62500000000000 132.905 > 10 119 Cs 0.50000000000000 0.74860880704215 0.62500000000000 132.905 > 10 120 Cs 0.83333333333333 0.74860880704215 0.62500000000000 132.905 > 10 *121 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 11 122 Ho 0.33333333333333 0.00000000000000 0.25000000000000 164.930 > 11 123 Ho 0.66666666666667 0.00000000000000 0.25000000000000 164.930 > 11 124 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 11 125 Ho 0.33333333333333 0.00000000000000 0.75000000000000 164.930 > 11 126 Ho 0.66666666666667 0.00000000000000 0.75000000000000 164.930 > 11 127 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 12 128 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 12 129 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 12 130 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 12 131 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 12 132 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 12 133 Ho 0.16666666666667 0.50000000000000 0.25000000000000 164.930 > 11 134 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 11 135 Ho 0.83333333333333 0.50000000000000 0.25000000000000 164.930 > 11 136 Ho 0.16666666666667 0.50000000000000 0.75000000000000 164.930 > 11 137 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 11 138 Ho 0.83333333333333 0.50000000000000 0.75000000000000 164.930 > 11 139 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 12 140 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 12 141 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 12 142 Ho 0.16666666666667 0.50000000000000 0.50000000000000 164.930 > 12 143 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 12 144 Ho 0.83333333333333 0.50000000000000 0.50000000000000 164.930 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9775193 0.0000000 0.0000000 0.0000000 5.3949897 0.0000000 0.0000000 0.0000000 8.4016335 -------------------------- Born effective charges -------------------------- 1 Cd 1.9241004 0.0000000 0.0000000 0.0000000 0.7501831 0.0000000 0.0000000 0.0000000 1.9715610 2 Cd 1.9241004 0.0000000 0.0000000 0.0000000 0.7501831 0.0000000 0.0000000 0.0000000 1.9715610 3 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 -0.0531624 0.0000000 -0.0488850 -2.2509756 4 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 -0.0531624 0.0000000 -0.0488850 -2.2509756 5 Te -2.1741380 0.0000000 0.0000000 0.0000000 -1.1748103 0.0000000 0.0000000 0.0000000 -3.4773563 6 Te -2.1741380 0.0000000 0.0000000 0.0000000 -1.1748103 0.0000000 0.0000000 0.0000000 -3.4773563 7 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 0.0531624 0.0000000 0.0488850 -2.2509756 8 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 0.0531624 0.0000000 0.0488850 -2.2509756 9 Cs 1.2354982 0.0000000 0.0000000 0.0000000 1.9645585 0.0000000 0.0000000 0.0000000 1.3750851 10 Cs 1.2354982 0.0000000 0.0000000 0.0000000 1.9645585 0.0000000 0.0000000 0.0000000 1.3750851 11 Ho 5.3388500 0.0000000 0.0000000 0.0000000 1.6651585 -0.2636577 0.0000000 -0.1901348 4.6326613 12 Ho 5.3388500 0.0000000 0.0000000 0.0000000 1.6651585 0.2636577 0.0000000 0.1901348 4.6326613 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 1.611 Solver_block: 200 / 240 - Time: 1.607 Solver_block: 240 / 240 - Time: 0.718 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.964 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 00:07:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:07:22]------------------------- 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 2.227105930000000 -8.358471404999998 0.000000000000000 b 2.227105930000000 8.358471404999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.578661700000000 Atomic positions (fractional): 1 Cd 0.46183902199076 0.53816097800924 0.25000000000000 112.411 2 Cd 0.53816097800924 0.46183902199076 0.75000000000000 112.411 3 Te 0.37665224107861 0.62334775892139 0.04423739417470 127.600 4 Te 0.62334775892139 0.37665224107861 0.95576260582530 127.600 5 Te 0.93296879858110 0.06703120141890 0.75000000000000 127.600 6 Te 0.06703120141890 0.93296879858110 0.25000000000000 127.600 7 Te 0.37665224107861 0.62334775892139 0.45576260582530 127.600 8 Te 0.62334775892139 0.37665224107861 0.54423739417470 127.600 9 Cs 0.24860880704215 0.75139119295785 0.75000000000000 132.905 10 Cs 0.75139119295785 0.24860880704215 0.25000000000000 132.905 11 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 12 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.362635579999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.716942809999995 0.000000000000000 c 0.000000000000000 0.000000000000000 23.157323399999999 Atomic positions (fractional): 1 Cd 0.16666666666667 0.03816097800924 0.12500000000000 112.411 > 1 2 Cd 0.50000000000000 0.03816097800924 0.12500000000000 112.411 > 1 3 Cd 0.83333333333333 0.03816097800924 0.12500000000000 112.411 > 1 4 Cd 0.16666666666667 0.03816097800924 0.62500000000000 112.411 > 1 5 Cd 0.50000000000000 0.03816097800924 0.62500000000000 112.411 > 1 6 Cd 0.83333333333333 0.03816097800924 0.62500000000000 112.411 > 1 7 Cd 0.00000000000000 0.46183902199076 0.37500000000000 112.411 > 7 8 Cd 0.33333333333333 0.46183902199076 0.37500000000000 112.411 > 7 9 Cd 0.66666666666667 0.46183902199076 0.37500000000000 112.411 > 7 10 Cd 0.00000000000000 0.46183902199076 0.87500000000000 112.411 > 7 11 Cd 0.33333333333333 0.46183902199076 0.87500000000000 112.411 > 7 12 Cd 0.66666666666667 0.46183902199076 0.87500000000000 112.411 > 7 13 Cd 0.00000000000000 0.53816097800924 0.12500000000000 112.411 > 1 14 Cd 0.33333333333333 0.53816097800924 0.12500000000000 112.411 > 1 15 Cd 0.66666666666667 0.53816097800924 0.12500000000000 112.411 > 1 16 Cd 0.00000000000000 0.53816097800924 0.62500000000000 112.411 > 1 17 Cd 0.33333333333333 0.53816097800924 0.62500000000000 112.411 > 1 18 Cd 0.66666666666667 0.53816097800924 0.62500000000000 112.411 > 1 19 Cd 0.16666666666667 0.96183902199076 0.37500000000000 112.411 > 7 20 Cd 0.50000000000000 0.96183902199076 0.37500000000000 112.411 > 7 21 Cd 0.83333333333333 0.96183902199076 0.37500000000000 112.411 > 7 22 Cd 0.16666666666667 0.96183902199076 0.87500000000000 112.411 > 7 23 Cd 0.50000000000000 0.96183902199076 0.87500000000000 112.411 > 7 24 Cd 0.83333333333333 0.96183902199076 0.87500000000000 112.411 > 7 25 Te 0.16666666666667 0.12334775892139 0.02211869708735 127.600 > 25 26 Te 0.50000000000000 0.12334775892139 0.02211869708735 127.600 > 25 27 Te 0.83333333333333 0.12334775892139 0.02211869708735 127.600 > 25 28 Te 0.16666666666667 0.12334775892139 0.52211869708735 127.600 > 25 29 Te 0.50000000000000 0.12334775892139 0.52211869708735 127.600 > 25 30 Te 0.83333333333333 0.12334775892139 0.52211869708735 127.600 > 25 31 Te 0.00000000000000 0.37665224107861 0.47788130291265 127.600 > 31 32 Te 0.33333333333333 0.37665224107861 0.47788130291265 127.600 > 31 33 Te 0.66666666666667 0.37665224107861 0.47788130291265 127.600 > 31 34 Te 0.00000000000000 0.37665224107861 0.97788130291265 127.600 > 31 35 Te 0.33333333333333 0.37665224107861 0.97788130291265 127.600 > 31 36 Te 0.66666666666667 0.37665224107861 0.97788130291265 127.600 > 31 37 Te 0.00000000000000 0.06703120141890 0.37500000000000 127.600 > 37 38 Te 0.33333333333333 0.06703120141890 0.37500000000000 127.600 > 37 39 Te 0.66666666666667 0.06703120141890 0.37500000000000 127.600 > 37 40 Te 0.00000000000000 0.06703120141890 0.87500000000000 127.600 > 37 41 Te 0.33333333333333 0.06703120141890 0.87500000000000 127.600 > 37 42 Te 0.66666666666667 0.06703120141890 0.87500000000000 127.600 > 37 43 Te 0.16666666666667 0.43296879858110 0.12500000000000 127.600 > 43 44 Te 0.50000000000000 0.43296879858110 0.12500000000000 127.600 > 43 45 Te 0.83333333333333 0.43296879858110 0.12500000000000 127.600 > 43 46 Te 0.16666666666667 0.43296879858110 0.62500000000000 127.600 > 43 47 Te 0.50000000000000 0.43296879858110 0.62500000000000 127.600 > 43 48 Te 0.83333333333333 0.43296879858110 0.62500000000000 127.600 > 43 49 Te 0.16666666666667 0.12334775892139 0.22788130291265 127.600 > 49 50 Te 0.50000000000000 0.12334775892139 0.22788130291265 127.600 > 49 51 Te 0.83333333333333 0.12334775892139 0.22788130291265 127.600 > 49 52 Te 0.16666666666667 0.12334775892139 0.72788130291265 127.600 > 49 53 Te 0.50000000000000 0.12334775892139 0.72788130291265 127.600 > 49 54 Te 0.83333333333333 0.12334775892139 0.72788130291265 127.600 > 49 55 Te 0.00000000000000 0.37665224107861 0.27211869708735 127.600 > 55 56 Te 0.33333333333333 0.37665224107861 0.27211869708735 127.600 > 55 57 Te 0.66666666666667 0.37665224107861 0.27211869708735 127.600 > 55 58 Te 0.00000000000000 0.37665224107861 0.77211869708735 127.600 > 55 59 Te 0.33333333333333 0.37665224107861 0.77211869708735 127.600 > 55 60 Te 0.66666666666667 0.37665224107861 0.77211869708735 127.600 > 55 61 Te 0.00000000000000 0.62334775892139 0.02211869708735 127.600 > 25 62 Te 0.33333333333333 0.62334775892139 0.02211869708735 127.600 > 25 63 Te 0.66666666666667 0.62334775892139 0.02211869708735 127.600 > 25 64 Te 0.00000000000000 0.62334775892139 0.52211869708735 127.600 > 25 65 Te 0.33333333333333 0.62334775892139 0.52211869708735 127.600 > 25 66 Te 0.66666666666667 0.62334775892139 0.52211869708735 127.600 > 25 67 Te 0.16666666666667 0.87665224107861 0.47788130291265 127.600 > 31 68 Te 0.50000000000000 0.87665224107861 0.47788130291265 127.600 > 31 69 Te 0.83333333333333 0.87665224107861 0.47788130291265 127.600 > 31 70 Te 0.16666666666667 0.87665224107861 0.97788130291265 127.600 > 31 71 Te 0.50000000000000 0.87665224107861 0.97788130291265 127.600 > 31 72 Te 0.83333333333333 0.87665224107861 0.97788130291265 127.600 > 31 73 Te 0.16666666666667 0.56703120141890 0.37500000000000 127.600 > 37 74 Te 0.50000000000000 0.56703120141890 0.37500000000000 127.600 > 37 75 Te 0.83333333333333 0.56703120141890 0.37500000000000 127.600 > 37 76 Te 0.16666666666667 0.56703120141890 0.87500000000000 127.600 > 37 77 Te 0.50000000000000 0.56703120141890 0.87500000000000 127.600 > 37 78 Te 0.83333333333333 0.56703120141890 0.87500000000000 127.600 > 37 79 Te 0.00000000000000 0.93296879858110 0.12500000000000 127.600 > 43 80 Te 0.33333333333333 0.93296879858110 0.12500000000000 127.600 > 43 81 Te 0.66666666666667 0.93296879858110 0.12500000000000 127.600 > 43 82 Te 0.00000000000000 0.93296879858110 0.62500000000000 127.600 > 43 83 Te 0.33333333333333 0.93296879858110 0.62500000000000 127.600 > 43 84 Te 0.66666666666667 0.93296879858110 0.62500000000000 127.600 > 43 85 Te 0.00000000000000 0.62334775892139 0.22788130291265 127.600 > 49 86 Te 0.33333333333333 0.62334775892139 0.22788130291265 127.600 > 49 87 Te 0.66666666666667 0.62334775892139 0.22788130291265 127.600 > 49 88 Te 0.00000000000000 0.62334775892139 0.72788130291265 127.600 > 49 89 Te 0.33333333333333 0.62334775892139 0.72788130291265 127.600 > 49 90 Te 0.66666666666667 0.62334775892139 0.72788130291265 127.600 > 49 91 Te 0.16666666666667 0.87665224107861 0.27211869708735 127.600 > 55 92 Te 0.50000000000000 0.87665224107861 0.27211869708735 127.600 > 55 93 Te 0.83333333333333 0.87665224107861 0.27211869708735 127.600 > 55 94 Te 0.16666666666667 0.87665224107861 0.77211869708735 127.600 > 55 95 Te 0.50000000000000 0.87665224107861 0.77211869708735 127.600 > 55 96 Te 0.83333333333333 0.87665224107861 0.77211869708735 127.600 > 55 97 Cs 0.16666666666667 0.25139119295785 0.37500000000000 132.905 > 97 98 Cs 0.50000000000000 0.25139119295785 0.37500000000000 132.905 > 97 99 Cs 0.83333333333333 0.25139119295785 0.37500000000000 132.905 > 97 100 Cs 0.16666666666667 0.25139119295785 0.87500000000000 132.905 > 97 101 Cs 0.50000000000000 0.25139119295785 0.87500000000000 132.905 > 97 102 Cs 0.83333333333333 0.25139119295785 0.87500000000000 132.905 > 97 103 Cs 0.00000000000000 0.24860880704215 0.12500000000000 132.905 > 103 104 Cs 0.33333333333333 0.24860880704215 0.12500000000000 132.905 > 103 105 Cs 0.66666666666667 0.24860880704215 0.12500000000000 132.905 > 103 106 Cs 0.00000000000000 0.24860880704215 0.62500000000000 132.905 > 103 107 Cs 0.33333333333333 0.24860880704215 0.62500000000000 132.905 > 103 108 Cs 0.66666666666667 0.24860880704215 0.62500000000000 132.905 > 103 109 Cs 0.00000000000000 0.75139119295785 0.37500000000000 132.905 > 97 110 Cs 0.33333333333333 0.75139119295785 0.37500000000000 132.905 > 97 111 Cs 0.66666666666667 0.75139119295785 0.37500000000000 132.905 > 97 112 Cs 0.00000000000000 0.75139119295785 0.87500000000000 132.905 > 97 113 Cs 0.33333333333333 0.75139119295785 0.87500000000000 132.905 > 97 114 Cs 0.66666666666667 0.75139119295785 0.87500000000000 132.905 > 97 115 Cs 0.16666666666667 0.74860880704215 0.12500000000000 132.905 > 103 116 Cs 0.50000000000000 0.74860880704215 0.12500000000000 132.905 > 103 117 Cs 0.83333333333333 0.74860880704215 0.12500000000000 132.905 > 103 118 Cs 0.16666666666667 0.74860880704215 0.62500000000000 132.905 > 103 119 Cs 0.50000000000000 0.74860880704215 0.62500000000000 132.905 > 103 120 Cs 0.83333333333333 0.74860880704215 0.62500000000000 132.905 > 103 121 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 121 122 Ho 0.33333333333333 0.00000000000000 0.25000000000000 164.930 > 121 123 Ho 0.66666666666667 0.00000000000000 0.25000000000000 164.930 > 121 124 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 121 125 Ho 0.33333333333333 0.00000000000000 0.75000000000000 164.930 > 121 126 Ho 0.66666666666667 0.00000000000000 0.75000000000000 164.930 > 121 127 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 127 128 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 127 129 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 127 130 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 127 131 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 127 132 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 127 133 Ho 0.16666666666667 0.50000000000000 0.25000000000000 164.930 > 121 134 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 121 135 Ho 0.83333333333333 0.50000000000000 0.25000000000000 164.930 > 121 136 Ho 0.16666666666667 0.50000000000000 0.75000000000000 164.930 > 121 137 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 121 138 Ho 0.83333333333333 0.50000000000000 0.75000000000000 164.930 > 121 139 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 127 140 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 127 141 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 127 142 Ho 0.16666666666667 0.50000000000000 0.50000000000000 164.930 > 127 143 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 127 144 Ho 0.83333333333333 0.50000000000000 0.50000000000000 164.930 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9775193 0.0000000 0.0000000 0.0000000 5.3949897 0.0000000 0.0000000 0.0000000 8.4016335 -------------------------- Born effective charges -------------------------- 1 Cd 1.9241004 0.0000000 0.0000000 0.0000000 0.7501831 0.0000000 0.0000000 0.0000000 1.9715610 2 Cd 1.9241004 0.0000000 0.0000000 0.0000000 0.7501831 0.0000000 0.0000000 0.0000000 1.9715610 3 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 -0.0531624 0.0000000 -0.0488850 -2.2509756 4 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 -0.0531624 0.0000000 -0.0488850 -2.2509756 5 Te -2.1741380 0.0000000 0.0000000 0.0000000 -1.1748103 0.0000000 0.0000000 0.0000000 -3.4773563 6 Te -2.1741380 0.0000000 0.0000000 0.0000000 -1.1748103 0.0000000 0.0000000 0.0000000 -3.4773563 7 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 0.0531624 0.0000000 0.0488850 -2.2509756 8 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 0.0531624 0.0000000 0.0488850 -2.2509756 9 Cs 1.2354982 0.0000000 0.0000000 0.0000000 1.9645585 0.0000000 0.0000000 0.0000000 1.3750851 10 Cs 1.2354982 0.0000000 0.0000000 0.0000000 1.9645585 0.0000000 0.0000000 0.0000000 1.3750851 11 Ho 5.3388500 0.0000000 0.0000000 0.0000000 1.6651585 -0.2636577 0.0000000 -0.1901348 4.6326613 12 Ho 5.3388500 0.0000000 0.0000000 0.0000000 1.6651585 0.2636577 0.0000000 0.1901348 4.6326613 ---------------------------------------------------------------------------- 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 00:07:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:07:41]------------------------- 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 2.227105930000000 -8.358471404999998 0.000000000000000 b 2.227105930000000 8.358471404999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.578661700000000 Atomic positions (fractional): 1 Cd 0.46183902199076 0.53816097800924 0.25000000000000 112.411 2 Cd 0.53816097800924 0.46183902199076 0.75000000000000 112.411 3 Te 0.37665224107861 0.62334775892139 0.04423739417470 127.600 4 Te 0.62334775892139 0.37665224107861 0.95576260582530 127.600 5 Te 0.93296879858110 0.06703120141890 0.75000000000000 127.600 6 Te 0.06703120141890 0.93296879858110 0.25000000000000 127.600 7 Te 0.37665224107861 0.62334775892139 0.45576260582530 127.600 8 Te 0.62334775892139 0.37665224107861 0.54423739417470 127.600 9 Cs 0.24860880704215 0.75139119295785 0.75000000000000 132.905 10 Cs 0.75139119295785 0.24860880704215 0.25000000000000 132.905 11 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 12 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.362635579999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.716942809999995 0.000000000000000 c 0.000000000000000 0.000000000000000 23.157323399999999 Atomic positions (fractional): 1 Cd 0.16666666666667 0.03816097800924 0.12500000000000 112.411 > 1 2 Cd 0.50000000000000 0.03816097800924 0.12500000000000 112.411 > 1 3 Cd 0.83333333333333 0.03816097800924 0.12500000000000 112.411 > 1 4 Cd 0.16666666666667 0.03816097800924 0.62500000000000 112.411 > 1 5 Cd 0.50000000000000 0.03816097800924 0.62500000000000 112.411 > 1 6 Cd 0.83333333333333 0.03816097800924 0.62500000000000 112.411 > 1 7 Cd 0.00000000000000 0.46183902199076 0.37500000000000 112.411 > 7 8 Cd 0.33333333333333 0.46183902199076 0.37500000000000 112.411 > 7 9 Cd 0.66666666666667 0.46183902199076 0.37500000000000 112.411 > 7 10 Cd 0.00000000000000 0.46183902199076 0.87500000000000 112.411 > 7 11 Cd 0.33333333333333 0.46183902199076 0.87500000000000 112.411 > 7 12 Cd 0.66666666666667 0.46183902199076 0.87500000000000 112.411 > 7 13 Cd 0.00000000000000 0.53816097800924 0.12500000000000 112.411 > 1 14 Cd 0.33333333333333 0.53816097800924 0.12500000000000 112.411 > 1 15 Cd 0.66666666666667 0.53816097800924 0.12500000000000 112.411 > 1 16 Cd 0.00000000000000 0.53816097800924 0.62500000000000 112.411 > 1 17 Cd 0.33333333333333 0.53816097800924 0.62500000000000 112.411 > 1 18 Cd 0.66666666666667 0.53816097800924 0.62500000000000 112.411 > 1 19 Cd 0.16666666666667 0.96183902199076 0.37500000000000 112.411 > 7 20 Cd 0.50000000000000 0.96183902199076 0.37500000000000 112.411 > 7 21 Cd 0.83333333333333 0.96183902199076 0.37500000000000 112.411 > 7 22 Cd 0.16666666666667 0.96183902199076 0.87500000000000 112.411 > 7 23 Cd 0.50000000000000 0.96183902199076 0.87500000000000 112.411 > 7 24 Cd 0.83333333333333 0.96183902199076 0.87500000000000 112.411 > 7 25 Te 0.16666666666667 0.12334775892139 0.02211869708735 127.600 > 25 26 Te 0.50000000000000 0.12334775892139 0.02211869708735 127.600 > 25 27 Te 0.83333333333333 0.12334775892139 0.02211869708735 127.600 > 25 28 Te 0.16666666666667 0.12334775892139 0.52211869708735 127.600 > 25 29 Te 0.50000000000000 0.12334775892139 0.52211869708735 127.600 > 25 30 Te 0.83333333333333 0.12334775892139 0.52211869708735 127.600 > 25 31 Te 0.00000000000000 0.37665224107861 0.47788130291265 127.600 > 31 32 Te 0.33333333333333 0.37665224107861 0.47788130291265 127.600 > 31 33 Te 0.66666666666667 0.37665224107861 0.47788130291265 127.600 > 31 34 Te 0.00000000000000 0.37665224107861 0.97788130291265 127.600 > 31 35 Te 0.33333333333333 0.37665224107861 0.97788130291265 127.600 > 31 36 Te 0.66666666666667 0.37665224107861 0.97788130291265 127.600 > 31 37 Te 0.00000000000000 0.06703120141890 0.37500000000000 127.600 > 37 38 Te 0.33333333333333 0.06703120141890 0.37500000000000 127.600 > 37 39 Te 0.66666666666667 0.06703120141890 0.37500000000000 127.600 > 37 40 Te 0.00000000000000 0.06703120141890 0.87500000000000 127.600 > 37 41 Te 0.33333333333333 0.06703120141890 0.87500000000000 127.600 > 37 42 Te 0.66666666666667 0.06703120141890 0.87500000000000 127.600 > 37 43 Te 0.16666666666667 0.43296879858110 0.12500000000000 127.600 > 43 44 Te 0.50000000000000 0.43296879858110 0.12500000000000 127.600 > 43 45 Te 0.83333333333333 0.43296879858110 0.12500000000000 127.600 > 43 46 Te 0.16666666666667 0.43296879858110 0.62500000000000 127.600 > 43 47 Te 0.50000000000000 0.43296879858110 0.62500000000000 127.600 > 43 48 Te 0.83333333333333 0.43296879858110 0.62500000000000 127.600 > 43 49 Te 0.16666666666667 0.12334775892139 0.22788130291265 127.600 > 49 50 Te 0.50000000000000 0.12334775892139 0.22788130291265 127.600 > 49 51 Te 0.83333333333333 0.12334775892139 0.22788130291265 127.600 > 49 52 Te 0.16666666666667 0.12334775892139 0.72788130291265 127.600 > 49 53 Te 0.50000000000000 0.12334775892139 0.72788130291265 127.600 > 49 54 Te 0.83333333333333 0.12334775892139 0.72788130291265 127.600 > 49 55 Te 0.00000000000000 0.37665224107861 0.27211869708735 127.600 > 55 56 Te 0.33333333333333 0.37665224107861 0.27211869708735 127.600 > 55 57 Te 0.66666666666667 0.37665224107861 0.27211869708735 127.600 > 55 58 Te 0.00000000000000 0.37665224107861 0.77211869708735 127.600 > 55 59 Te 0.33333333333333 0.37665224107861 0.77211869708735 127.600 > 55 60 Te 0.66666666666667 0.37665224107861 0.77211869708735 127.600 > 55 61 Te 0.00000000000000 0.62334775892139 0.02211869708735 127.600 > 25 62 Te 0.33333333333333 0.62334775892139 0.02211869708735 127.600 > 25 63 Te 0.66666666666667 0.62334775892139 0.02211869708735 127.600 > 25 64 Te 0.00000000000000 0.62334775892139 0.52211869708735 127.600 > 25 65 Te 0.33333333333333 0.62334775892139 0.52211869708735 127.600 > 25 66 Te 0.66666666666667 0.62334775892139 0.52211869708735 127.600 > 25 67 Te 0.16666666666667 0.87665224107861 0.47788130291265 127.600 > 31 68 Te 0.50000000000000 0.87665224107861 0.47788130291265 127.600 > 31 69 Te 0.83333333333333 0.87665224107861 0.47788130291265 127.600 > 31 70 Te 0.16666666666667 0.87665224107861 0.97788130291265 127.600 > 31 71 Te 0.50000000000000 0.87665224107861 0.97788130291265 127.600 > 31 72 Te 0.83333333333333 0.87665224107861 0.97788130291265 127.600 > 31 73 Te 0.16666666666667 0.56703120141890 0.37500000000000 127.600 > 37 74 Te 0.50000000000000 0.56703120141890 0.37500000000000 127.600 > 37 75 Te 0.83333333333333 0.56703120141890 0.37500000000000 127.600 > 37 76 Te 0.16666666666667 0.56703120141890 0.87500000000000 127.600 > 37 77 Te 0.50000000000000 0.56703120141890 0.87500000000000 127.600 > 37 78 Te 0.83333333333333 0.56703120141890 0.87500000000000 127.600 > 37 79 Te 0.00000000000000 0.93296879858110 0.12500000000000 127.600 > 43 80 Te 0.33333333333333 0.93296879858110 0.12500000000000 127.600 > 43 81 Te 0.66666666666667 0.93296879858110 0.12500000000000 127.600 > 43 82 Te 0.00000000000000 0.93296879858110 0.62500000000000 127.600 > 43 83 Te 0.33333333333333 0.93296879858110 0.62500000000000 127.600 > 43 84 Te 0.66666666666667 0.93296879858110 0.62500000000000 127.600 > 43 85 Te 0.00000000000000 0.62334775892139 0.22788130291265 127.600 > 49 86 Te 0.33333333333333 0.62334775892139 0.22788130291265 127.600 > 49 87 Te 0.66666666666667 0.62334775892139 0.22788130291265 127.600 > 49 88 Te 0.00000000000000 0.62334775892139 0.72788130291265 127.600 > 49 89 Te 0.33333333333333 0.62334775892139 0.72788130291265 127.600 > 49 90 Te 0.66666666666667 0.62334775892139 0.72788130291265 127.600 > 49 91 Te 0.16666666666667 0.87665224107861 0.27211869708735 127.600 > 55 92 Te 0.50000000000000 0.87665224107861 0.27211869708735 127.600 > 55 93 Te 0.83333333333333 0.87665224107861 0.27211869708735 127.600 > 55 94 Te 0.16666666666667 0.87665224107861 0.77211869708735 127.600 > 55 95 Te 0.50000000000000 0.87665224107861 0.77211869708735 127.600 > 55 96 Te 0.83333333333333 0.87665224107861 0.77211869708735 127.600 > 55 97 Cs 0.16666666666667 0.25139119295785 0.37500000000000 132.905 > 97 98 Cs 0.50000000000000 0.25139119295785 0.37500000000000 132.905 > 97 99 Cs 0.83333333333333 0.25139119295785 0.37500000000000 132.905 > 97 100 Cs 0.16666666666667 0.25139119295785 0.87500000000000 132.905 > 97 101 Cs 0.50000000000000 0.25139119295785 0.87500000000000 132.905 > 97 102 Cs 0.83333333333333 0.25139119295785 0.87500000000000 132.905 > 97 103 Cs 0.00000000000000 0.24860880704215 0.12500000000000 132.905 > 103 104 Cs 0.33333333333333 0.24860880704215 0.12500000000000 132.905 > 103 105 Cs 0.66666666666667 0.24860880704215 0.12500000000000 132.905 > 103 106 Cs 0.00000000000000 0.24860880704215 0.62500000000000 132.905 > 103 107 Cs 0.33333333333333 0.24860880704215 0.62500000000000 132.905 > 103 108 Cs 0.66666666666667 0.24860880704215 0.62500000000000 132.905 > 103 109 Cs 0.00000000000000 0.75139119295785 0.37500000000000 132.905 > 97 110 Cs 0.33333333333333 0.75139119295785 0.37500000000000 132.905 > 97 111 Cs 0.66666666666667 0.75139119295785 0.37500000000000 132.905 > 97 112 Cs 0.00000000000000 0.75139119295785 0.87500000000000 132.905 > 97 113 Cs 0.33333333333333 0.75139119295785 0.87500000000000 132.905 > 97 114 Cs 0.66666666666667 0.75139119295785 0.87500000000000 132.905 > 97 115 Cs 0.16666666666667 0.74860880704215 0.12500000000000 132.905 > 103 116 Cs 0.50000000000000 0.74860880704215 0.12500000000000 132.905 > 103 117 Cs 0.83333333333333 0.74860880704215 0.12500000000000 132.905 > 103 118 Cs 0.16666666666667 0.74860880704215 0.62500000000000 132.905 > 103 119 Cs 0.50000000000000 0.74860880704215 0.62500000000000 132.905 > 103 120 Cs 0.83333333333333 0.74860880704215 0.62500000000000 132.905 > 103 121 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 121 122 Ho 0.33333333333333 0.00000000000000 0.25000000000000 164.930 > 121 123 Ho 0.66666666666667 0.00000000000000 0.25000000000000 164.930 > 121 124 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 121 125 Ho 0.33333333333333 0.00000000000000 0.75000000000000 164.930 > 121 126 Ho 0.66666666666667 0.00000000000000 0.75000000000000 164.930 > 121 127 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 127 128 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 127 129 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 127 130 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 127 131 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 127 132 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 127 133 Ho 0.16666666666667 0.50000000000000 0.25000000000000 164.930 > 121 134 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 121 135 Ho 0.83333333333333 0.50000000000000 0.25000000000000 164.930 > 121 136 Ho 0.16666666666667 0.50000000000000 0.75000000000000 164.930 > 121 137 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 121 138 Ho 0.83333333333333 0.50000000000000 0.75000000000000 164.930 > 121 139 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 127 140 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 127 141 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 127 142 Ho 0.16666666666667 0.50000000000000 0.50000000000000 164.930 > 127 143 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 127 144 Ho 0.83333333333333 0.50000000000000 0.50000000000000 164.930 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9775193 0.0000000 0.0000000 0.0000000 5.3949897 0.0000000 0.0000000 0.0000000 8.4016335 -------------------------- Born effective charges -------------------------- 1 Cd 1.9241004 0.0000000 0.0000000 0.0000000 0.7501831 0.0000000 0.0000000 0.0000000 1.9715610 2 Cd 1.9241004 0.0000000 0.0000000 0.0000000 0.7501831 0.0000000 0.0000000 0.0000000 1.9715610 3 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 -0.0531624 0.0000000 -0.0488850 -2.2509756 4 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 -0.0531624 0.0000000 -0.0488850 -2.2509756 5 Te -2.1741380 0.0000000 0.0000000 0.0000000 -1.1748103 0.0000000 0.0000000 0.0000000 -3.4773563 6 Te -2.1741380 0.0000000 0.0000000 0.0000000 -1.1748103 0.0000000 0.0000000 0.0000000 -3.4773563 7 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 0.0531624 0.0000000 0.0488850 -2.2509756 8 Te -3.1621553 0.0000000 0.0000000 0.0000000 -1.6025449 0.0531624 0.0000000 0.0488850 -2.2509756 9 Cs 1.2354982 0.0000000 0.0000000 0.0000000 1.9645585 0.0000000 0.0000000 0.0000000 1.3750851 10 Cs 1.2354982 0.0000000 0.0000000 0.0000000 1.9645585 0.0000000 0.0000000 0.0000000 1.3750851 11 Ho 5.3388500 0.0000000 0.0000000 0.0000000 1.6651585 -0.2636577 0.0000000 -0.1901348 4.6326613 12 Ho 5.3388500 0.0000000 0.0000000 0.0000000 1.6651585 0.2636577 0.0000000 0.1901348 4.6326613 ---------------------------------------------------------------------------- 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 0.765 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 5.020 ( 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| 0.269 ( 14.931 1.814 0.000) 15.041 0.299 ( 15.554 -0.897 0.000) 15.580 0.494 ( 23.870 -6.148 0.000) 24.649 0.811 ( 4.644 0.261 0.000) 4.651 1.064 ( 0.241 0.579 0.000) 0.627 1.140 ( 2.696 1.059 0.000) 2.896 1.170 ( 3.038 -1.308 0.000) 3.307 1.367 ( 7.077 1.895 0.000) 7.326 1.420 ( 3.846 1.256 0.000) 4.046 1.504 ( -1.934 -0.043 0.000) 1.934 1.540 ( 2.224 0.856 0.000) 2.383 1.571 ( 1.308 -0.682 0.000) 1.475 1.624 ( 2.565 2.804 0.000) 3.801 1.631 ( -2.001 -1.014 0.000) 2.243 1.765 ( 1.770 -2.110 0.000) 2.753 1.794 ( -0.283 0.147 0.000) 0.319 1.854 ( -1.813 -1.151 0.000) 2.148 2.544 ( 2.384 -0.052 0.000) 2.384 2.550 ( -1.821 -0.340 0.000) 1.852 2.588 ( 3.456 -0.042 0.000) 3.457 2.725 ( 3.846 0.044 0.000) 3.846 2.924 ( 4.378 0.069 0.000) 4.378 2.989 ( -0.531 0.314 0.000) 0.616 3.094 ( -3.670 -0.083 0.000) 3.671 3.483 ( -2.921 -0.142 0.000) 2.925 3.493 ( 6.273 9.438 0.000) 11.333 3.495 ( -1.200 0.217 0.000) 1.220 3.578 ( -1.626 -1.177 0.000) 2.007 3.717 ( -6.432 -1.401 0.000) 6.583 3.751 ( -0.852 -0.191 0.000) 0.873 3.983 ( 5.498 0.081 0.000) 5.498 4.260 ( -2.921 2.353 0.000) 3.751 4.403 ( 5.444 9.591 0.000) 11.029 4.869 ( -5.804 -5.487 0.000) 7.987 4.930 ( 0.915 0.788 0.000) 1.208 5.002 ( -2.067 -0.785 0.000) 2.211 ======================= 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| 0.537 ( 14.914 3.531 0.000) 15.326 0.586 ( 14.311 -1.100 0.000) 14.353 0.920 ( 6.777 0.509 0.000) 6.796 0.927 ( 18.094 -4.896 0.000) 18.745 1.055 ( -0.189 1.648 0.000) 1.659 1.196 ( 4.088 1.274 0.000) 4.282 1.269 ( 7.042 -1.033 0.000) 7.117 1.453 ( -3.224 0.526 0.000) 3.267 1.453 ( 0.671 4.100 0.000) 4.155 1.492 ( 2.076 -0.572 0.000) 2.153 1.559 ( 0.681 3.301 0.000) 3.370 1.604 ( 0.748 -2.788 0.000) 2.887 1.646 ( 6.963 0.176 0.000) 6.966 1.696 ( 5.388 0.842 0.000) 5.454 1.786 ( -0.370 0.006 0.000) 0.370 1.830 ( 0.347 -1.786 0.000) 1.820 1.862 ( 6.248 -2.277 0.000) 6.650 2.524 ( -1.020 -0.883 0.000) 1.349 2.597 ( 2.698 -0.096 0.000) 2.700 2.635 ( 1.392 -0.056 0.000) 1.393 2.811 ( 4.733 -0.101 0.000) 4.734 2.973 ( -0.994 0.371 0.000) 1.061 3.021 ( -3.666 -0.190 0.000) 3.671 3.041 ( 7.248 0.038 0.000) 7.248 3.408 ( -4.833 -0.237 0.000) 4.839 3.473 ( -0.595 0.373 0.000) 0.702 3.476 ( -7.985 0.842 0.000) 8.029 3.587 ( 4.572 3.109 0.000) 5.529 3.640 ( -1.141 -0.545 0.000) 1.264 3.731 ( -1.232 0.122 0.000) 1.238 4.087 ( 5.262 0.221 0.000) 5.267 4.194 ( -3.059 0.802 0.000) 3.162 4.452 ( 3.618 5.180 0.000) 6.318 4.759 ( -7.733 -2.458 0.000) 8.114 4.938 ( -0.760 1.266 0.000) 1.477 4.966 ( -0.876 -1.184 0.000) 1.473 ======================= 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| 0.780 ( 13.014 5.322 0.000) 14.060 0.832 ( 10.753 -0.833 0.000) 10.785 1.040 ( 5.715 1.419 0.000) 5.889 1.061 ( 2.075 0.222 0.000) 2.087 1.164 ( 6.465 0.558 0.000) 6.489 1.284 ( 4.371 -2.518 0.000) 5.044 1.386 ( -3.089 0.568 0.000) 3.140 1.400 ( 3.703 6.581 0.000) 7.551 1.430 ( 0.987 4.464 0.000) 4.572 1.461 ( -4.084 -3.079 0.000) 5.115 1.571 ( 1.570 0.129 0.000) 1.576 1.655 ( 6.531 -5.001 0.000) 8.226 1.755 ( -0.309 -4.492 0.000) 4.503 1.769 ( -0.179 0.618 0.000) 0.643 1.858 ( 11.605 1.006 0.000) 11.648 1.903 ( 6.037 -2.558 0.000) 6.557 1.999 ( 5.866 -0.854 0.000) 5.928 2.523 ( 0.349 -0.714 0.000) 0.795 2.628 ( 0.137 -0.062 0.000) 0.151 2.655 ( 1.295 -0.080 0.000) 1.297 2.874 ( 0.877 -0.222 0.000) 0.905 2.953 ( -0.817 0.062 0.000) 0.819 2.983 ( 0.193 -0.128 0.000) 0.231 3.153 ( 4.195 -0.008 0.000) 4.195 3.297 ( -8.978 -0.002 0.000) 8.978 3.318 ( -4.548 -0.093 0.000) 4.549 3.481 ( 1.679 0.278 0.000) 1.702 3.642 ( 2.556 0.944 0.000) 2.725 3.663 ( 2.102 0.454 0.000) 2.150 3.704 ( -1.076 1.085 0.000) 1.528 4.144 ( -2.008 0.133 0.000) 2.012 4.168 ( 3.391 0.285 0.000) 3.403 4.483 ( 1.969 3.784 0.000) 4.265 4.619 ( -7.757 -1.363 0.000) 7.876 4.890 ( -3.035 -0.420 0.000) 3.064 4.984 ( 1.573 0.608 0.000) 1.687 ======================= 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| 0.951 ( 7.660 6.464 0.000) 10.023 0.961 ( 2.991 0.932 0.000) 3.133 1.092 ( 0.095 -1.865 0.000) 1.867 1.151 ( 6.477 1.285 0.000) 6.603 1.208 ( 0.074 5.360 0.000) 5.361 1.320 ( 0.393 1.142 0.000) 1.208 1.364 ( 1.573 -0.480 0.000) 1.645 1.399 ( -3.766 -2.905 0.000) 4.757 1.401 ( 2.871 4.377 0.000) 5.234 1.496 ( 4.455 -0.694 0.000) 4.509 1.567 ( -0.083 -1.646 0.000) 1.648 1.743 ( -3.072 -6.359 0.000) 7.063 1.749 ( -1.614 0.297 0.000) 1.641 1.890 ( 11.130 -4.144 0.000) 11.877 2.018 ( 2.997 -1.309 0.000) 3.270 2.035 ( 6.909 1.202 0.000) 7.013 2.069 ( 2.394 -1.351 0.000) 2.748 2.540 ( 1.165 -0.018 0.000) 1.165 2.597 ( -3.095 0.005 0.000) 3.095 2.705 ( 4.210 0.005 0.000) 4.210 2.817 ( -6.348 -0.344 0.000) 6.357 2.948 ( 0.263 -0.236 0.000) 0.354 3.043 ( 6.037 0.002 0.000) 6.037 3.190 ( -2.321 0.205 0.000) 2.330 3.207 ( 2.177 -0.062 0.000) 2.178 3.250 ( -2.653 0.099 0.000) 2.655 3.513 ( 1.182 0.063 0.000) 1.184 3.627 ( -3.954 0.769 0.000) 4.028 3.704 ( 3.848 0.011 0.000) 3.848 3.731 ( 3.221 0.563 0.000) 3.269 4.111 ( -1.659 0.001 0.000) 1.659 4.209 ( 1.161 0.251 0.000) 1.188 4.470 ( -3.770 0.797 0.000) 3.853 4.512 ( -1.800 1.242 0.000) 2.186 4.841 ( -2.324 -0.527 0.000) 2.383 5.008 ( 1.261 0.743 0.000) 1.464 ======================= 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| 0.963 ( -1.579 0.493 0.000) 1.654 0.978 ( -0.831 5.424 0.000) 5.488 1.085 ( -0.477 -0.821 0.000) 0.949 1.198 ( 2.453 2.267 0.000) 3.340 1.238 ( 2.544 0.636 0.000) 2.622 1.309 ( -0.471 3.920 0.000) 3.948 1.359 ( -1.308 -2.227 0.000) 2.583 1.442 ( 4.970 -0.736 0.000) 5.024 1.463 ( 1.828 2.344 0.000) 2.973 1.508 ( 1.000 -4.131 0.000) 4.250 1.648 ( 3.954 0.968 0.000) 4.071 1.706 ( -2.626 0.411 0.000) 2.658 1.717 ( -1.618 -5.862 0.000) 6.082 1.994 ( -3.569 -0.144 0.000) 3.572 2.043 ( 3.440 -1.034 0.000) 3.592 2.105 ( 1.764 0.655 0.000) 1.882 2.153 ( 4.242 -2.104 0.000) 4.735 2.536 ( -2.816 0.015 0.000) 2.816 2.562 ( 1.244 0.579 0.000) 1.373 2.704 ( -4.887 -1.008 0.000) 4.990 2.795 ( 4.517 0.103 0.000) 4.518 2.958 ( 0.501 -0.215 0.000) 0.545 3.173 ( 0.256 0.425 0.000) 0.496 3.185 ( 7.866 0.176 0.000) 7.868 3.215 ( -1.037 0.116 0.000) 1.044 3.251 ( 2.473 -0.042 0.000) 2.473 3.513 ( -1.082 -0.069 0.000) 1.084 3.531 ( -5.663 0.280 0.000) 5.670 3.777 ( 3.465 -0.127 0.000) 3.468 3.793 ( 3.249 0.141 0.000) 3.252 4.075 ( -2.069 0.033 0.000) 2.070 4.216 ( -0.137 0.097 0.000) 0.168 4.386 ( -3.625 -0.098 0.000) 3.627 4.498 ( -0.045 1.391 0.000) 1.391 4.810 ( -1.198 -0.330 0.000) 1.243 5.022 ( 0.603 0.467 0.000) 0.763 ======================= 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| 0.939 ( 0.000 -0.000 0.000) 0.000 0.944 ( 0.000 -0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.244 ( -0.000 0.000 0.000) 0.000 1.253 ( 0.000 -0.000 0.000) 0.000 1.271 ( 0.000 -0.000 0.000) 0.000 1.358 ( 0.000 -0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 -0.000 0.000) 0.000 1.558 ( 0.000 -0.000 0.000) 0.000 1.660 ( 0.000 -0.000 0.000) 0.000 1.669 ( -0.000 -0.000 0.000) 0.000 1.741 ( 0.000 -0.000 0.000) 0.000 1.949 ( 0.000 -0.000 0.000) 0.000 2.068 ( 0.000 -0.000 0.000) 0.000 2.117 ( 0.000 -0.000 0.000) 0.000 2.204 ( 0.000 -0.000 0.000) 0.000 2.507 ( 0.000 -0.000 0.000) 0.000 2.574 ( 0.000 -0.000 0.000) 0.000 2.660 ( 0.000 -0.000 0.000) 0.000 2.841 ( 0.000 -0.000 0.000) 0.000 2.964 ( 0.000 -0.000 0.000) 0.000 3.172 ( 0.000 -0.000 0.000) 0.000 3.206 ( 0.000 -0.000 0.000) 0.000 3.282 ( 0.000 -0.000 0.000) 0.000 3.292 ( -0.000 -0.000 0.000) 0.000 3.450 ( 0.000 -0.000 0.000) 0.000 3.496 ( 0.000 -0.000 0.000) 0.000 3.814 ( 0.000 -0.000 0.000) 0.000 3.829 ( 0.000 -0.000 0.000) 0.000 4.050 ( 0.000 -0.000 0.000) 0.000 4.213 ( 0.000 -0.000 0.000) 0.000 4.351 ( 0.000 -0.000 0.000) 0.000 4.493 ( 0.000 -0.000 0.000) 0.000 4.800 ( 0.000 -0.000 0.000) 0.000 5.026 ( 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| 0.558 ( 15.101 -0.000 0.000) 15.101 0.580 ( 14.416 -0.000 0.000) 14.416 0.899 ( 19.248 -0.000 0.000) 19.248 0.923 ( 6.794 -0.000 0.000) 6.794 1.063 ( -0.317 0.000 0.000) 0.317 1.203 ( 3.075 -0.000 0.000) 3.075 1.264 ( 8.316 -0.000 0.000) 8.316 1.456 ( -3.100 0.000 0.000) 3.100 1.477 ( 1.172 -0.000 0.000) 1.172 1.488 ( 0.597 -0.000 0.000) 0.597 1.581 ( 1.251 -0.000 0.000) 1.251 1.583 ( -0.071 0.000 0.000) 0.071 1.647 ( 8.136 -0.000 0.000) 8.136 1.700 ( 4.087 -0.000 0.000) 4.087 1.786 ( -0.502 0.000 0.000) 0.502 1.820 ( -0.911 0.000 0.000) 0.911 1.849 ( 7.591 -0.000 0.000) 7.591 2.520 ( -0.973 0.000 0.000) 0.973 2.596 ( 2.706 -0.000 0.000) 2.706 2.635 ( 1.392 -0.000 0.000) 1.392 2.810 ( 4.686 -0.000 0.000) 4.686 2.974 ( -1.087 0.000 0.000) 1.087 3.020 ( -3.661 0.000 0.000) 3.661 3.042 ( 7.239 -0.000 0.000) 7.239 3.407 ( -4.794 0.000 0.000) 4.794 3.475 ( -0.634 0.000 0.000) 0.634 3.480 ( -8.849 0.000 0.000) 8.849 3.605 ( 4.395 -0.000 0.000) 4.395 3.636 ( -1.116 0.000 0.000) 1.116 3.732 ( -1.045 0.000 0.000) 1.045 4.088 ( 5.270 -0.000 0.000) 5.270 4.198 ( -3.436 0.000 0.000) 3.436 4.481 ( 2.437 -0.000 0.000) 2.437 4.744 ( -7.030 0.000 0.000) 7.030 4.948 ( -3.230 0.000 0.000) 3.230 4.956 ( 1.614 -0.000 0.000) 1.614 ======================= 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| 0.821 ( 13.255 2.423 0.000) 13.474 0.826 ( 11.235 -0.280 0.000) 11.238 1.049 ( 6.420 0.477 0.000) 6.437 1.063 ( 0.565 0.102 0.000) 0.574 1.163 ( 8.739 -0.355 0.000) 8.746 1.262 ( 3.310 -1.353 0.000) 3.575 1.394 ( -2.928 0.946 0.000) 3.077 1.435 ( -4.419 -1.849 0.000) 4.790 1.457 ( 6.856 2.071 0.000) 7.162 1.471 ( 1.398 4.934 0.000) 5.128 1.569 ( -1.639 -1.760 0.000) 2.405 1.619 ( 6.412 -0.826 0.000) 6.465 1.712 ( -2.903 -3.348 0.000) 4.431 1.774 ( -0.761 0.236 0.000) 0.797 1.865 ( 12.075 0.341 0.000) 12.079 1.886 ( 6.643 -0.884 0.000) 6.702 1.993 ( 6.160 -0.307 0.000) 6.167 2.518 ( 0.621 -0.255 0.000) 0.671 2.627 ( 0.172 -0.023 0.000) 0.173 2.655 ( 1.305 -0.030 0.000) 1.305 2.872 ( 0.902 -0.068 0.000) 0.905 2.953 ( -0.969 0.022 0.000) 0.969 2.982 ( 0.274 -0.050 0.000) 0.278 3.153 ( 4.174 -0.002 0.000) 4.174 3.297 ( -9.006 0.003 0.000) 9.006 3.317 ( -4.457 -0.034 0.000) 4.457 3.483 ( 1.579 0.101 0.000) 1.583 3.647 ( 2.046 0.253 0.000) 2.061 3.666 ( 1.702 0.154 0.000) 1.709 3.712 ( -0.753 0.466 0.000) 0.885 4.145 ( -2.181 0.047 0.000) 2.181 4.170 ( 3.404 0.100 0.000) 3.405 4.512 ( 1.360 1.764 0.000) 2.227 4.607 ( -7.502 -0.844 0.000) 7.550 4.887 ( -3.135 -0.142 0.000) 3.138 4.988 ( 1.684 0.211 0.000) 1.698 ======================= 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 ( 3.389 0.580 0.000) 3.438 1.006 ( 7.484 4.323 0.000) 8.643 1.077 ( 0.174 -1.092 0.000) 1.106 1.162 ( 6.200 1.002 0.000) 6.280 1.245 ( 0.734 2.088 0.000) 2.213 1.323 ( 2.134 -0.325 0.000) 2.159 1.356 ( -1.543 -1.089 0.000) 1.889 1.378 ( -0.921 -1.119 0.000) 1.449 1.453 ( 0.930 5.766 0.000) 5.840 1.507 ( 1.801 2.736 0.000) 3.275 1.548 ( 1.192 -2.251 0.000) 2.547 1.672 ( -3.969 -7.328 0.000) 8.334 1.751 ( -1.620 0.168 0.000) 1.628 1.855 ( 12.457 -2.648 0.000) 12.735 2.008 ( 4.675 -0.628 0.000) 4.717 2.044 ( 6.671 0.663 0.000) 6.704 2.058 ( 1.290 -0.734 0.000) 1.484 2.540 ( 1.485 -0.002 0.000) 1.485 2.597 ( -3.081 0.001 0.000) 3.081 2.705 ( 4.276 0.003 0.000) 4.276 2.814 ( -6.582 -0.211 0.000) 6.585 2.946 ( 0.217 -0.136 0.000) 0.257 3.043 ( 6.105 -0.010 0.000) 6.105 3.192 ( -2.150 0.129 0.000) 2.154 3.207 ( 2.168 -0.035 0.000) 2.168 3.250 ( -2.610 0.057 0.000) 2.611 3.514 ( 1.092 0.037 0.000) 1.093 3.633 ( -4.115 0.447 0.000) 4.139 3.704 ( 3.775 -0.006 0.000) 3.775 3.735 ( 2.847 0.318 0.000) 2.865 4.111 ( -1.649 -0.000 0.000) 1.649 4.211 ( 1.089 0.138 0.000) 1.098 4.475 ( -5.589 0.250 0.000) 5.595 4.524 ( -0.337 0.939 0.000) 0.997 4.837 ( -2.251 -0.286 0.000) 2.269 5.014 ( 1.161 0.411 0.000) 1.231 ======================= 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| 0.970 ( -1.574 0.927 0.000) 1.827 1.031 ( -2.019 4.917 0.000) 5.315 1.073 ( -0.713 -1.469 0.000) 1.633 1.217 ( -0.335 1.669 0.000) 1.702 1.248 ( 2.712 1.323 0.000) 3.017 1.337 ( -0.252 -2.107 0.000) 2.122 1.343 ( -0.411 2.706 0.000) 2.737 1.435 ( 4.768 -0.587 0.000) 4.804 1.468 ( -2.300 -1.674 0.000) 2.845 1.497 ( 4.938 2.172 0.000) 5.394 1.638 ( -1.097 -4.010 0.000) 4.157 1.669 ( 5.391 -2.022 0.000) 5.758 1.710 ( -2.601 0.294 0.000) 2.618 1.982 ( -1.976 -1.848 0.000) 2.706 2.047 ( 2.993 1.581 0.000) 3.385 2.111 ( 1.444 0.467 0.000) 1.518 2.132 ( 4.951 -2.177 0.000) 5.408 2.536 ( -2.822 0.007 0.000) 2.822 2.567 ( 1.264 0.349 0.000) 1.311 2.695 ( -4.938 -0.743 0.000) 4.994 2.796 ( 4.507 0.075 0.000) 4.507 2.956 ( 0.585 -0.153 0.000) 0.605 3.176 ( 0.123 0.337 0.000) 0.358 3.187 ( 7.963 0.095 0.000) 7.964 3.217 ( -1.076 0.086 0.000) 1.080 3.251 ( 2.504 -0.034 0.000) 2.505 3.513 ( -1.099 -0.050 0.000) 1.101 3.534 ( -5.928 0.203 0.000) 5.931 3.776 ( 3.467 -0.085 0.000) 3.468 3.794 ( 3.147 0.099 0.000) 3.149 4.076 ( -2.066 0.025 0.000) 2.067 4.216 ( -0.214 0.058 0.000) 0.222 4.386 ( -3.546 -0.053 0.000) 3.546 4.510 ( -0.648 1.009 0.000) 1.199 4.807 ( -1.055 -0.233 0.000) 1.081 5.026 ( 0.400 0.334 0.000) 0.521 ======================= 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| 0.946 ( 0.338 1.472 0.000) 1.510 0.954 ( -2.668 1.947 0.000) 3.303 1.071 ( -0.477 -2.556 0.000) 2.601 1.223 ( -0.697 -3.150 0.000) 3.226 1.262 ( 0.229 1.669 0.000) 1.685 1.285 ( -3.280 1.669 0.000) 3.680 1.357 ( 1.062 -0.293 0.000) 1.102 1.448 ( -0.466 -1.118 0.000) 1.212 1.503 ( 0.617 -0.357 0.000) 0.712 1.573 ( 2.618 2.504 0.000) 3.622 1.643 ( -0.047 -2.433 0.000) 2.434 1.670 ( -0.429 0.104 0.000) 0.441 1.745 ( 1.516 0.129 0.000) 1.522 1.952 ( 0.454 0.799 0.000) 0.918 2.070 ( 0.447 0.249 0.000) 0.511 2.117 ( -0.336 0.000 0.000) 0.336 2.203 ( 1.159 -0.159 0.000) 1.170 2.507 ( -0.010 -0.005 0.000) 0.011 2.572 ( -0.768 -0.450 0.000) 0.891 2.661 ( 1.059 0.262 0.000) 1.091 2.841 ( -0.077 -0.006 0.000) 0.078 2.964 ( 0.128 0.013 0.000) 0.128 3.172 ( -0.300 -0.009 0.000) 0.300 3.206 ( -0.070 0.000 0.000) 0.070 3.282 ( 0.002 -0.007 0.000) 0.007 3.292 ( -0.248 0.008 0.000) 0.248 3.450 ( 0.017 -0.002 0.000) 0.017 3.496 ( 0.076 0.002 0.000) 0.076 3.814 ( 0.112 0.010 0.000) 0.113 3.829 ( -0.054 0.002 0.000) 0.054 4.050 ( -0.031 -0.001 0.000) 0.031 4.213 ( -0.039 -0.019 0.000) 0.043 4.351 ( 0.020 0.013 0.000) 0.023 4.494 ( -0.751 0.006 0.000) 0.751 4.800 ( 0.180 0.000 0.000) 0.180 5.026 ( -0.254 0.000 0.000) 0.254 ======================= 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| 0.929 ( -1.365 -4.137 0.000) 4.356 0.961 ( 0.780 0.069 0.000) 0.783 1.088 ( 1.689 -0.179 0.000) 1.698 1.170 ( -4.639 -3.293 0.000) 5.689 1.236 ( -3.075 0.132 0.000) 3.078 1.272 ( 0.363 -3.078 0.000) 3.100 1.381 ( 2.355 2.125 0.000) 3.172 1.442 ( -2.354 -1.694 0.000) 2.900 1.448 ( -4.948 0.551 0.000) 4.979 1.557 ( 0.180 5.443 0.000) 5.446 1.633 ( -3.606 -1.745 0.000) 4.006 1.702 ( 2.617 -0.419 0.000) 2.651 1.763 ( 2.486 2.944 0.000) 3.853 1.993 ( 3.127 0.431 0.000) 3.156 2.061 ( -1.668 1.886 0.000) 2.518 2.099 ( -2.156 -0.677 0.000) 2.260 2.173 ( -3.534 1.804 0.000) 3.968 2.535 ( 2.809 -0.020 0.000) 2.809 2.555 ( -1.088 -0.706 0.000) 1.297 2.714 ( 4.761 0.993 0.000) 4.863 2.794 ( -4.525 -0.102 0.000) 4.526 2.960 ( -0.410 0.221 0.000) 0.466 3.168 ( -0.223 -0.401 0.000) 0.459 3.183 ( -7.946 -0.211 0.000) 7.949 3.214 ( 0.994 -0.114 0.000) 1.001 3.251 ( -2.436 0.037 0.000) 2.436 3.514 ( 1.062 0.071 0.000) 1.064 3.528 ( 5.360 -0.282 0.000) 5.368 3.779 ( -3.462 0.150 0.000) 3.465 3.791 ( -3.381 -0.158 0.000) 3.385 4.075 ( 2.073 -0.033 0.000) 2.073 4.215 ( 0.049 -0.118 0.000) 0.127 4.388 ( 3.748 0.135 0.000) 3.750 4.484 ( -0.685 -1.412 0.000) 1.570 4.813 ( 1.378 0.344 0.000) 1.420 5.017 ( -0.852 -0.481 0.000) 0.979 ======================= 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| 0.883 ( -7.549 -6.815 0.000) 10.170 0.951 ( -2.453 -0.993 0.000) 2.646 1.112 ( -0.138 2.141 0.000) 2.145 1.139 ( -6.994 -1.068 0.000) 7.075 1.147 ( -0.517 -6.368 0.000) 6.389 1.300 ( 0.774 -2.803 0.000) 2.908 1.367 ( -3.879 -1.539 0.000) 4.173 1.367 ( -2.854 -0.568 0.000) 2.910 1.430 ( 4.111 3.257 0.000) 5.245 1.512 ( -6.219 1.921 0.000) 6.509 1.587 ( 1.798 2.645 0.000) 3.199 1.746 ( 1.639 -0.349 0.000) 1.676 1.792 ( 1.128 3.315 0.000) 3.501 1.934 ( -8.570 4.589 0.000) 9.721 2.021 ( -7.282 -1.484 0.000) 7.431 2.034 ( -1.380 1.881 0.000) 2.333 2.084 ( -3.725 1.679 0.000) 4.086 2.540 ( -0.688 0.050 0.000) 0.690 2.597 ( 3.115 -0.011 0.000) 3.115 2.705 ( -4.122 -0.004 0.000) 4.122 2.820 ( 6.036 0.359 0.000) 6.046 2.950 ( -0.326 0.273 0.000) 0.425 3.043 ( -5.937 -0.033 0.000) 5.937 3.188 ( 2.563 -0.206 0.000) 2.572 3.208 ( -2.188 0.072 0.000) 2.190 3.248 ( 2.713 -0.114 0.000) 2.716 3.513 ( -1.305 -0.071 0.000) 1.307 3.618 ( 3.715 -0.890 0.000) 3.820 3.704 ( -4.004 -0.023 0.000) 4.004 3.724 ( -3.703 -0.687 0.000) 3.766 4.111 ( 1.671 -0.003 0.000) 1.671 4.207 ( -1.262 -0.311 0.000) 1.299 4.458 ( 0.565 -1.615 0.000) 1.711 4.502 ( 4.545 -0.705 0.000) 4.599 4.847 ( 2.455 0.673 0.000) 2.545 4.999 ( -1.427 -0.922 0.000) 1.699 ======================= 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| 0.725 ( -12.001 -5.294 0.000) 13.117 0.843 ( -9.841 1.370 0.000) 9.936 1.021 ( -5.201 -2.235 0.000) 5.661 1.059 ( -4.098 -0.200 0.000) 4.103 1.146 ( -3.891 -3.393 0.000) 5.162 1.283 ( -4.396 -3.491 0.000) 5.614 1.365 ( 0.399 -1.658 0.000) 1.706 1.385 ( 3.092 0.348 0.000) 3.111 1.385 ( -4.568 -2.257 0.000) 5.096 1.493 ( 3.849 3.179 0.000) 4.992 1.579 ( -3.318 1.762 0.000) 3.756 1.701 ( -6.553 3.924 0.000) 7.638 1.762 ( -0.822 -0.733 0.000) 1.101 1.795 ( -3.094 3.541 0.000) 4.702 1.845 ( -10.827 -1.604 0.000) 10.946 1.934 ( -5.361 3.472 0.000) 6.387 2.009 ( -5.249 1.199 0.000) 5.384 2.531 ( 0.111 1.018 0.000) 1.024 2.628 ( -0.076 0.082 0.000) 0.112 2.656 ( -1.278 0.107 0.000) 1.282 2.877 ( -0.727 0.411 0.000) 0.836 2.952 ( 0.552 -0.088 0.000) 0.559 2.984 ( -0.086 0.149 0.000) 0.172 3.154 ( -4.229 0.016 0.000) 4.229 3.297 ( 8.937 0.026 0.000) 8.937 3.319 ( 4.706 0.127 0.000) 4.708 3.478 ( -1.853 -0.383 0.000) 1.892 3.627 ( -4.151 -2.112 0.000) 4.657 3.657 ( -2.314 -0.546 0.000) 2.378 3.693 ( 1.731 -0.988 0.000) 1.993 4.142 ( 1.705 -0.191 0.000) 1.716 4.165 ( -3.385 -0.421 0.000) 3.411 4.442 ( -2.918 -4.192 0.000) 5.108 4.632 ( 8.264 1.110 0.000) 8.338 4.895 ( 2.853 0.680 0.000) 2.933 4.976 ( -1.369 -0.934 0.000) 1.657 ======================= 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| 0.504 ( -13.224 -2.299 0.000) 13.422 0.601 ( -14.038 2.044 0.000) 14.186 0.913 ( -6.740 -0.900 0.000) 6.799 0.979 ( -15.307 4.788 0.000) 16.038 1.032 ( -0.178 -2.957 0.000) 2.962 1.179 ( -5.226 -1.946 0.000) 5.576 1.281 ( -5.026 1.201 0.000) 5.168 1.408 ( -0.380 -4.534 0.000) 4.550 1.448 ( 3.043 -0.303 0.000) 3.058 1.497 ( -5.377 0.348 0.000) 5.389 1.523 ( -0.652 -3.207 0.000) 3.273 1.628 ( -2.210 1.528 0.000) 2.687 1.644 ( -4.076 -0.271 0.000) 4.085 1.687 ( -7.311 -0.553 0.000) 7.332 1.786 ( 0.134 -0.037 0.000) 0.139 1.852 ( -1.894 2.358 0.000) 3.025 1.889 ( -4.821 3.078 0.000) 5.720 2.536 ( 1.151 1.542 0.000) 1.924 2.598 ( -2.676 0.170 0.000) 2.681 2.636 ( -1.394 0.096 0.000) 1.397 2.813 ( -4.859 0.388 0.000) 4.874 2.967 ( 0.743 -0.646 0.000) 0.985 3.023 ( 3.676 0.264 0.000) 3.685 3.041 ( -7.280 -0.065 0.000) 7.281 3.412 ( 4.936 0.407 0.000) 4.953 3.461 ( 3.742 -2.447 0.000) 4.471 3.467 ( 0.485 -0.655 0.000) 0.815 3.550 ( -3.355 -4.080 0.000) 5.282 3.643 ( 1.447 0.084 0.000) 1.450 3.730 ( 1.659 -0.084 0.000) 1.661 4.083 ( -5.239 -0.394 0.000) 5.254 4.182 ( 1.748 -1.678 0.000) 2.423 4.394 ( -4.972 -5.875 0.000) 7.696 4.785 ( 8.786 2.540 0.000) 9.146 4.926 ( -0.344 -1.220 0.000) 1.267 4.977 ( 2.037 1.083 0.000) 2.307 ======================= 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| 0.269 ( -11.087 3.244 0.000) 11.552 0.316 ( -14.900 2.450 0.000) 15.100 0.585 ( -20.582 10.641 0.000) 23.170 0.806 ( -4.655 -0.758 0.000) 4.716 1.053 ( 0.481 -1.791 0.000) 1.854 1.128 ( -1.710 -1.177 0.000) 2.076 1.187 ( -3.801 1.894 0.000) 4.247 1.335 ( -8.272 -4.037 0.000) 9.205 1.398 ( -2.940 -3.021 0.000) 4.215 1.504 ( 1.997 -0.287 0.000) 2.017 1.525 ( -1.376 -2.122 0.000) 2.529 1.579 ( -3.828 -4.133 0.000) 5.633 1.583 ( -1.866 0.167 0.000) 1.874 1.648 ( 2.031 2.121 0.000) 2.936 1.791 ( 0.208 -0.316 0.000) 0.378 1.796 ( -1.381 3.523 0.000) 3.784 1.872 ( 3.330 2.031 0.000) 3.900 2.545 ( -2.390 0.145 0.000) 2.394 2.556 ( 1.465 0.951 0.000) 1.746 2.589 ( -3.429 0.115 0.000) 3.431 2.724 ( -3.825 -0.058 0.000) 3.825 2.922 ( -4.404 -0.183 0.000) 4.408 2.983 ( 0.421 -0.866 0.000) 0.963 3.095 ( 3.545 0.123 0.000) 3.547 3.349 ( -17.741 -17.550 0.000) 24.955 3.484 ( 2.473 0.048 0.000) 2.474 3.491 ( 1.639 -0.267 0.000) 1.660 3.585 ( 1.565 0.253 0.000) 1.586 3.732 ( 7.140 1.127 0.000) 7.228 3.754 ( 1.045 0.486 0.000) 1.153 3.982 ( -5.423 -0.211 0.000) 5.427 4.192 ( -6.677 -10.543 0.000) 12.480 4.322 ( -4.015 -3.627 0.000) 5.411 4.917 ( -0.848 -1.599 0.000) 1.810 4.930 ( 8.958 5.232 0.000) 10.374 5.014 ( 2.036 1.596 0.000) 2.587 ======================= 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| 0.069 ( -0.000 6.837 0.000) 6.837 0.142 ( -0.000 14.026 0.000) 14.026 0.194 ( -0.000 19.267 0.000) 19.267 0.763 ( 0.000 -0.522 0.000) 0.522 1.057 ( 0.000 -0.056 0.000) 0.056 1.112 ( -0.000 0.225 0.000) 0.225 1.144 ( -0.000 0.388 0.000) 0.388 1.282 ( 0.000 -4.804 0.000) 4.804 1.363 ( 0.000 -1.181 0.000) 1.181 1.512 ( 0.000 -0.975 0.000) 0.975 1.524 ( -0.000 0.002 0.000) 0.002 1.559 ( -0.000 0.613 0.000) 0.613 1.594 ( 0.000 -5.926 0.000) 5.926 1.661 ( -0.000 1.718 0.000) 1.718 1.771 ( -0.000 3.538 0.000) 3.538 1.795 ( 0.000 -0.327 0.000) 0.327 2.165 ( 0.000 -2.752 0.000) 2.752 2.521 ( -0.000 0.092 0.000) 0.092 2.543 ( -0.000 0.079 0.000) 0.079 2.545 ( -0.000 0.117 0.000) 0.117 2.572 ( -0.000 0.054 0.000) 0.054 2.687 ( -0.000 0.114 0.000) 0.114 2.884 ( 0.000 -0.166 0.000) 0.166 2.991 ( 0.000 -0.711 0.000) 0.711 3.135 ( -0.000 0.247 0.000) 0.247 3.504 ( 0.000 -0.597 0.000) 0.597 3.513 ( -0.000 0.436 0.000) 0.436 3.601 ( 0.000 -0.044 0.000) 0.044 3.761 ( -0.000 0.489 0.000) 0.489 3.875 ( 0.000 -1.296 0.000) 1.296 3.913 ( -0.000 0.068 0.000) 0.068 3.940 ( -0.000 0.066 0.000) 0.066 4.309 ( -0.000 0.048 0.000) 0.048 4.916 ( 0.000 -1.276 0.000) 1.276 5.027 ( -0.000 1.308 0.000) 1.308 5.073 ( -0.000 0.074 0.000) 0.074 ======================= 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| 0.971 ( 3.529 -0.000 0.000) 3.529 1.029 ( 7.350 -0.000 0.000) 7.350 1.071 ( 0.226 -0.000 0.000) 0.226 1.168 ( 6.173 -0.000 0.000) 6.173 1.254 ( 0.855 -0.000 0.000) 0.855 1.320 ( 3.437 -0.000 0.000) 3.437 1.349 ( -3.509 0.000 0.000) 3.509 1.373 ( 0.849 -0.000 0.000) 0.849 1.498 ( 0.278 -0.000 0.000) 0.278 1.522 ( -1.761 0.000 0.000) 1.761 1.534 ( 3.640 -0.000 0.000) 3.640 1.623 ( -4.154 0.000 0.000) 4.154 1.752 ( -1.625 0.000 0.000) 1.625 1.841 ( 12.828 -0.000 0.000) 12.828 2.005 ( 5.369 -0.000 0.000) 5.369 2.047 ( 6.590 -0.000 0.000) 6.590 2.055 ( 0.864 -0.000 0.000) 0.864 2.540 ( 1.596 -0.000 0.000) 1.596 2.597 ( -3.076 0.000 0.000) 3.076 2.705 ( 4.300 -0.000 0.000) 4.300 2.813 ( -6.669 0.000 0.000) 6.669 2.945 ( 0.201 -0.000 0.000) 0.201 3.043 ( 6.129 -0.000 0.000) 6.129 3.193 ( -2.089 0.000 0.000) 2.089 3.207 ( 2.164 -0.000 0.000) 2.164 3.251 ( -2.595 0.000 0.000) 2.595 3.514 ( 1.060 -0.000 0.000) 1.060 3.635 ( -4.174 0.000 0.000) 4.174 3.704 ( 3.758 -0.000 0.000) 3.758 3.737 ( 2.707 -0.000 0.000) 2.707 4.111 ( -1.645 0.000 0.000) 1.645 4.212 ( 1.063 -0.000 0.000) 1.063 4.476 ( -6.038 0.000 0.000) 6.038 4.529 ( -0.023 0.000 0.000) 0.023 4.835 ( -2.227 0.000 0.000) 2.227 5.016 ( 1.127 -0.000 0.000) 1.127 ======================= 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| 0.978 ( -1.051 0.580 0.000) 1.201 1.060 ( -1.601 -0.836 0.000) 1.806 1.068 ( -2.313 2.045 0.000) 3.087 1.230 ( -2.148 0.700 0.000) 2.259 1.261 ( 3.248 0.928 0.000) 3.378 1.319 ( 0.227 -1.149 0.000) 1.171 1.361 ( -0.461 0.811 0.000) 0.932 1.431 ( 4.565 -0.218 0.000) 4.570 1.461 ( -2.151 0.189 0.000) 2.159 1.511 ( 1.964 0.095 0.000) 1.966 1.602 ( 1.280 -1.797 0.000) 2.206 1.659 ( 6.715 -0.603 0.000) 6.742 1.712 ( -2.576 0.106 0.000) 2.578 1.967 ( -0.526 -0.895 0.000) 1.038 2.064 ( 1.730 1.349 0.000) 2.193 2.113 ( 5.956 -1.393 0.000) 6.117 2.114 ( 1.267 0.168 0.000) 1.278 2.536 ( -2.825 0.002 0.000) 2.825 2.569 ( 1.216 0.112 0.000) 1.221 2.690 ( -4.933 -0.272 0.000) 4.940 2.797 ( 4.499 0.027 0.000) 4.499 2.955 ( 0.635 -0.055 0.000) 0.638 3.179 ( -0.173 0.134 0.000) 0.218 3.187 ( 8.240 0.023 0.000) 8.240 3.217 ( -1.100 0.032 0.000) 1.100 3.250 ( 2.523 -0.013 0.000) 2.523 3.512 ( -1.110 -0.018 0.000) 1.110 3.535 ( -6.082 0.074 0.000) 6.082 3.776 ( 3.469 -0.030 0.000) 3.469 3.794 ( 3.091 0.036 0.000) 3.091 4.076 ( -2.065 0.009 0.000) 2.065 4.217 ( -0.259 0.018 0.000) 0.260 4.385 ( -3.507 -0.016 0.000) 3.507 4.517 ( -0.988 0.368 0.000) 1.054 4.806 ( -0.978 -0.084 0.000) 0.981 5.029 ( 0.287 0.121 0.000) 0.311 ======================= 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| 0.967 ( 0.832 2.598 0.000) 2.728 0.977 ( -4.641 2.333 0.000) 5.194 1.039 ( -0.908 -3.477 0.000) 3.594 1.191 ( -2.708 -2.772 0.000) 3.875 1.280 ( -0.135 1.607 0.000) 1.613 1.298 ( -4.084 0.960 0.000) 4.195 1.353 ( 2.244 -0.424 0.000) 2.284 1.437 ( -0.501 -0.794 0.000) 0.939 1.499 ( 1.007 -0.365 0.000) 1.071 1.585 ( 4.123 -0.758 0.000) 4.192 1.640 ( 1.322 2.451 0.000) 2.784 1.671 ( -0.719 0.102 0.000) 0.726 1.734 ( 0.653 -2.150 0.000) 2.247 1.964 ( 1.955 1.315 0.000) 2.356 2.071 ( 0.115 -0.017 0.000) 0.116 2.117 ( -0.582 0.000 0.000) 0.582 2.201 ( 2.129 -0.131 0.000) 2.133 2.507 ( -0.018 -0.005 0.000) 0.019 2.567 ( -1.235 -0.430 0.000) 1.307 2.664 ( 1.727 0.238 0.000) 1.744 2.841 ( -0.134 -0.006 0.000) 0.134 2.964 ( 0.220 0.013 0.000) 0.221 3.171 ( -0.519 -0.009 0.000) 0.519 3.206 ( -0.121 0.000 0.000) 0.121 3.282 ( 0.004 -0.007 0.000) 0.008 3.292 ( -0.429 0.008 0.000) 0.429 3.450 ( 0.030 -0.002 0.000) 0.030 3.496 ( 0.131 0.002 0.000) 0.131 3.814 ( 0.195 0.011 0.000) 0.195 3.829 ( -0.095 0.001 0.000) 0.095 4.050 ( -0.054 -0.001 0.000) 0.054 4.212 ( -0.067 -0.019 0.000) 0.069 4.351 ( 0.034 0.013 0.000) 0.036 4.494 ( -1.301 0.006 0.000) 1.301 4.800 ( 0.311 0.000 0.000) 0.311 5.026 ( -0.440 0.000 0.000) 0.440 ======================= 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| 0.897 ( -4.024 -2.181 0.000) 4.577 0.963 ( -0.640 0.365 0.000) 0.737 1.083 ( 3.872 -0.630 0.000) 3.923 1.135 ( -4.806 -3.554 0.000) 5.977 1.239 ( -3.876 0.378 0.000) 3.895 1.251 ( -0.645 -1.291 0.000) 1.443 1.400 ( 3.102 1.767 0.000) 3.570 1.429 ( -2.107 -0.990 0.000) 2.328 1.452 ( -4.784 0.122 0.000) 4.786 1.612 ( -0.420 4.114 0.000) 4.135 1.617 ( -2.091 -0.012 0.000) 2.091 1.698 ( 2.564 -0.308 0.000) 2.582 1.771 ( 2.865 -1.248 0.000) 3.125 2.008 ( 2.854 2.304 0.000) 3.668 2.074 ( -0.463 0.667 0.000) 0.812 2.093 ( -2.516 -0.510 0.000) 2.568 2.189 ( -2.911 1.304 0.000) 3.190 2.535 ( 2.803 -0.019 0.000) 2.803 2.549 ( -0.853 -0.608 0.000) 1.048 2.723 ( 4.612 0.716 0.000) 4.667 2.793 ( -4.528 -0.075 0.000) 4.529 2.962 ( -0.336 0.165 0.000) 0.374 3.165 ( -0.132 -0.283 0.000) 0.312 3.181 ( -8.084 -0.172 0.000) 8.085 3.213 ( 0.959 -0.082 0.000) 0.962 3.252 ( -2.404 0.023 0.000) 2.404 3.515 ( 1.044 0.053 0.000) 1.046 3.526 ( 5.100 -0.208 0.000) 5.104 3.780 ( -3.439 0.142 0.000) 3.442 3.789 ( -3.526 -0.145 0.000) 3.529 4.075 ( 2.076 -0.024 0.000) 2.076 4.213 ( -0.027 -0.098 0.000) 0.102 4.389 ( 3.904 0.130 0.000) 3.906 4.471 ( -1.370 -1.056 0.000) 1.730 4.817 ( 1.548 0.262 0.000) 1.570 5.013 ( -1.083 -0.362 0.000) 1.142 ======================= 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| 0.820 ( -7.191 -5.720 0.000) 9.189 0.942 ( -1.950 -0.801 0.000) 2.108 1.088 ( -1.836 -5.111 0.000) 5.430 1.129 ( -6.869 -0.335 0.000) 6.877 1.134 ( -0.955 1.496 0.000) 1.775 1.270 ( 1.090 -2.925 0.000) 3.121 1.351 ( -5.714 -1.034 0.000) 5.807 1.370 ( -1.760 0.189 0.000) 1.770 1.460 ( 4.025 2.665 0.000) 4.827 1.527 ( -6.012 0.928 0.000) 6.083 1.620 ( 2.096 3.870 0.000) 4.402 1.742 ( 1.722 -0.300 0.000) 1.748 1.810 ( -0.127 0.468 0.000) 0.485 1.977 ( -6.237 3.863 0.000) 7.337 2.006 ( -7.728 -1.386 0.000) 7.851 2.053 ( -0.590 1.856 0.000) 1.948 2.101 ( -4.793 1.580 0.000) 5.047 2.541 ( -0.158 0.076 0.000) 0.175 2.597 ( 3.135 -0.015 0.000) 3.135 2.705 ( -4.036 -0.002 0.000) 4.036 2.824 ( 5.733 0.274 0.000) 5.740 2.953 ( -0.391 0.236 0.000) 0.457 3.043 ( -5.824 -0.057 0.000) 5.824 3.187 ( 2.813 -0.149 0.000) 2.817 3.209 ( -2.199 0.062 0.000) 2.200 3.247 ( 2.775 -0.098 0.000) 2.776 3.512 ( -1.429 -0.060 0.000) 1.430 3.610 ( 3.434 -0.780 0.000) 3.521 3.703 ( -4.228 0.021 0.000) 4.228 3.717 ( -4.134 -0.674 0.000) 4.188 4.111 ( 1.681 -0.004 0.000) 1.681 4.203 ( -1.364 -0.286 0.000) 1.394 4.440 ( -1.633 -1.752 0.000) 2.394 4.498 ( 6.318 -0.225 0.000) 6.322 4.854 ( 2.638 0.658 0.000) 2.719 4.990 ( -1.646 -0.873 0.000) 1.863 ======================= 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| 0.680 ( -9.837 -3.456 0.000) 10.427 0.859 ( -8.566 1.876 0.000) 8.769 0.996 ( -5.346 -2.774 0.000) 6.023 1.057 ( -5.954 -0.106 0.000) 5.955 1.095 ( -1.964 -6.494 0.000) 6.784 1.247 ( -5.348 -2.723 0.000) 6.001 1.321 ( 1.117 -4.807 0.000) 4.935 1.391 ( 3.142 0.927 0.000) 3.276 1.406 ( -5.090 3.380 0.000) 6.110 1.522 ( 3.629 2.689 0.000) 4.517 1.603 ( -3.739 2.860 0.000) 4.707 1.730 ( -6.465 1.887 0.000) 6.734 1.756 ( -1.958 -0.421 0.000) 2.003 1.827 ( -10.001 -2.051 0.000) 10.209 1.827 ( -6.256 2.878 0.000) 6.886 1.968 ( -5.404 3.154 0.000) 6.257 2.022 ( -4.383 1.235 0.000) 4.554 2.542 ( 0.615 1.064 0.000) 1.229 2.629 ( -0.002 0.079 0.000) 0.079 2.657 ( -1.259 0.105 0.000) 1.263 2.882 ( -0.347 0.581 0.000) 0.677 2.951 ( 0.244 -0.092 0.000) 0.260 2.986 ( -0.029 0.102 0.000) 0.107 3.154 ( -4.266 0.022 0.000) 4.266 3.297 ( 8.917 0.063 0.000) 8.918 3.320 ( 4.887 0.128 0.000) 4.888 3.474 ( -2.059 -0.386 0.000) 2.095 3.601 ( -6.357 -2.954 0.000) 7.010 3.653 ( -2.186 -0.410 0.000) 2.224 3.685 ( 2.231 -0.615 0.000) 2.315 4.140 ( 1.356 -0.204 0.000) 1.372 4.160 ( -3.417 -0.461 0.000) 3.448 4.403 ( -3.622 -3.583 0.000) 5.095 4.641 ( 8.720 0.764 0.000) 8.753 4.903 ( 2.636 0.904 0.000) 2.786 4.965 ( -1.125 -1.155 0.000) 1.612 ======================= 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| 0.501 ( -9.318 1.826 0.000) 9.495 0.625 ( -13.722 2.667 0.000) 13.979 0.903 ( -6.684 -1.026 0.000) 6.762 0.998 ( -0.719 -3.709 0.000) 3.778 1.008 ( -11.435 0.389 0.000) 11.442 1.158 ( -4.717 -2.143 0.000) 5.181 1.292 ( -4.241 0.712 0.000) 4.300 1.370 ( -0.351 -2.685 0.000) 2.707 1.447 ( 2.417 0.179 0.000) 2.424 1.498 ( -8.882 -0.126 0.000) 8.883 1.503 ( -2.322 -0.727 0.000) 2.433 1.626 ( -6.077 -1.676 0.000) 6.304 1.641 ( -0.971 -0.318 0.000) 1.022 1.692 ( -6.487 1.502 0.000) 6.658 1.786 ( 0.084 -0.070 0.000) 0.109 1.874 ( -2.856 1.919 0.000) 3.441 1.919 ( -4.478 2.783 0.000) 5.272 2.554 ( 1.347 1.802 0.000) 2.250 2.600 ( -2.643 0.201 0.000) 2.651 2.637 ( -1.394 0.110 0.000) 1.398 2.819 ( -5.017 0.885 0.000) 5.095 2.960 ( 0.410 -0.751 0.000) 0.855 3.025 ( 3.678 0.178 0.000) 3.682 3.040 ( -7.336 -0.073 0.000) 7.337 3.416 ( 5.071 0.466 0.000) 5.092 3.422 ( -6.222 -5.275 0.000) 8.157 3.460 ( 0.333 -0.772 0.000) 0.841 3.515 ( 2.986 -2.688 0.000) 4.018 3.642 ( 1.543 -0.231 0.000) 1.560 3.730 ( 2.119 0.047 0.000) 2.120 4.079 ( -5.203 -0.471 0.000) 5.224 4.162 ( -0.459 -2.268 0.000) 2.314 4.344 ( -4.394 -3.996 0.000) 5.939 4.807 ( 9.441 1.831 0.000) 9.617 4.914 ( -1.084 -1.036 0.000) 1.499 4.987 ( 2.856 0.887 0.000) 2.991 ======================= 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 ( -4.197 9.801 0.000) 10.662 0.346 ( -13.946 3.395 0.000) 14.354 0.689 ( -17.144 9.613 0.000) 19.655 0.796 ( -4.704 -1.152 0.000) 4.843 1.029 ( 1.572 -2.987 0.000) 3.376 1.118 ( -0.788 -0.696 0.000) 1.051 1.206 ( -4.210 1.757 0.000) 4.562 1.294 ( -10.036 -3.973 0.000) 10.794 1.365 ( -1.926 -3.494 0.000) 3.989 1.499 ( -0.803 -3.022 0.000) 3.127 1.499 ( 1.494 -0.917 0.000) 1.753 1.524 ( -4.562 -5.207 0.000) 6.923 1.598 ( -2.792 1.605 0.000) 3.221 1.668 ( 2.196 1.726 0.000) 2.793 1.788 ( 0.127 -0.146 0.000) 0.194 1.829 ( -1.164 3.059 0.000) 3.273 1.888 ( 4.070 1.051 0.000) 4.204 2.547 ( -2.401 0.202 0.000) 2.410 2.568 ( 0.842 1.389 0.000) 1.624 2.590 ( -3.384 0.157 0.000) 3.387 2.724 ( -3.851 0.082 0.000) 3.852 2.920 ( -4.446 -0.231 0.000) 4.452 2.973 ( 0.226 -1.208 0.000) 1.229 3.093 ( 0.905 -1.456 0.000) 1.714 3.178 ( -23.687 -14.964 0.000) 28.018 3.480 ( 1.218 -0.869 0.000) 1.496 3.494 ( 2.871 0.536 0.000) 2.921 3.585 ( 1.597 -0.052 0.000) 1.598 3.737 ( 7.126 -0.180 0.000) 7.128 3.760 ( 1.250 0.647 0.000) 1.407 3.979 ( -5.271 -0.267 0.000) 5.277 4.100 ( -9.644 -7.157 0.000) 12.010 4.306 ( -0.442 -0.629 0.000) 0.769 4.900 ( -0.896 -1.643 0.000) 1.871 4.968 ( 8.827 2.705 0.000) 9.232 5.031 ( 2.148 1.653 0.000) 2.710 ======================= 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| 0.136 ( -0.000 6.503 0.000) 6.503 0.278 ( -0.000 13.060 0.000) 13.060 0.382 ( -0.000 18.185 0.000) 18.185 0.755 ( 0.000 -1.015 0.000) 1.015 1.056 ( 0.000 -0.096 0.000) 0.096 1.115 ( -0.000 0.427 0.000) 0.427 1.151 ( -0.000 0.830 0.000) 0.830 1.220 ( 0.000 -7.109 0.000) 7.109 1.346 ( 0.000 -2.090 0.000) 2.090 1.499 ( 0.000 -1.663 0.000) 1.663 1.520 ( 0.000 -0.683 0.000) 0.683 1.525 ( 0.000 -7.656 0.000) 7.656 1.567 ( -0.000 0.892 0.000) 0.892 1.682 ( -0.000 2.184 0.000) 2.184 1.791 ( 0.000 -0.364 0.000) 0.364 1.806 ( -0.000 3.231 0.000) 3.231 2.126 ( 0.000 -5.001 0.000) 5.001 2.522 ( -0.000 0.161 0.000) 0.161 2.544 ( -0.000 0.138 0.000) 0.138 2.547 ( -0.000 0.200 0.000) 0.200 2.573 ( -0.000 0.093 0.000) 0.093 2.689 ( -0.000 0.280 0.000) 0.280 2.882 ( 0.000 -0.274 0.000) 0.274 2.981 ( 0.000 -1.251 0.000) 1.251 3.138 ( -0.000 0.435 0.000) 0.435 3.496 ( 0.000 -0.958 0.000) 0.958 3.519 ( -0.000 0.650 0.000) 0.650 3.600 ( 0.000 -0.090 0.000) 0.090 3.768 ( -0.000 0.827 0.000) 0.827 3.857 ( 0.000 -2.291 0.000) 2.291 3.914 ( -0.000 0.117 0.000) 0.117 3.941 ( -0.000 0.114 0.000) 0.114 4.310 ( -0.000 0.088 0.000) 0.088 4.900 ( 0.000 -1.724 0.000) 1.724 5.043 ( -0.000 1.793 0.000) 1.793 5.074 ( -0.000 0.129 0.000) 0.129 ======================= 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| 0.989 ( 2.652 -0.000 0.000) 2.652 0.991 ( -5.378 0.000 0.000) 5.378 1.013 ( -2.671 0.000 0.000) 2.671 1.176 ( -3.542 0.000 0.000) 3.542 1.289 ( -0.581 0.000 0.000) 0.581 1.303 ( -4.248 0.000 0.000) 4.248 1.350 ( 2.972 -0.000 0.000) 2.972 1.433 ( -0.517 0.000 0.000) 0.517 1.497 ( 1.126 -0.000 0.000) 1.126 1.578 ( 4.277 -0.000 0.000) 4.277 1.662 ( 3.544 -0.000 0.000) 3.544 1.672 ( -0.817 0.000 0.000) 0.817 1.716 ( -1.125 0.000 0.000) 1.125 1.972 ( 2.903 -0.000 0.000) 2.903 2.071 ( -0.314 0.000 0.000) 0.314 2.117 ( -0.672 0.000 0.000) 0.672 2.200 ( 2.529 -0.000 0.000) 2.529 2.507 ( -0.021 0.000 0.000) 0.021 2.564 ( -1.380 0.000 0.000) 1.380 2.665 ( 1.942 -0.000 0.000) 1.942 2.841 ( -0.154 0.000 0.000) 0.154 2.964 ( 0.254 -0.000 0.000) 0.254 3.171 ( -0.599 0.000 0.000) 0.599 3.206 ( -0.139 0.000 0.000) 0.139 3.282 ( 0.004 -0.000 0.000) 0.004 3.292 ( -0.495 0.000 0.000) 0.495 3.450 ( 0.035 -0.000 0.000) 0.035 3.496 ( 0.151 -0.000 0.000) 0.151 3.814 ( 0.226 -0.000 0.000) 0.226 3.829 ( -0.111 0.000 0.000) 0.111 4.050 ( -0.063 0.000 0.000) 0.063 4.212 ( -0.077 0.000 0.000) 0.077 4.351 ( 0.039 -0.000 0.000) 0.039 4.494 ( -1.502 0.000 0.000) 1.502 4.800 ( 0.359 -0.000 0.000) 0.359 5.026 ( -0.509 0.000 0.000) 0.509 ======================= 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| 0.884 ( -6.017 -0.586 0.000) 6.045 0.966 ( -1.922 0.207 0.000) 1.933 1.078 ( 5.670 -0.327 0.000) 5.679 1.107 ( -4.101 -1.556 0.000) 4.387 1.242 ( -4.368 0.173 0.000) 4.371 1.244 ( -1.578 -0.293 0.000) 1.605 1.414 ( 3.707 0.794 0.000) 3.791 1.422 ( -1.933 -0.337 0.000) 1.962 1.451 ( -4.882 -0.110 0.000) 4.883 1.606 ( -2.061 -0.558 0.000) 2.135 1.662 ( -0.980 3.611 0.000) 3.742 1.696 ( 2.508 -0.112 0.000) 2.511 1.748 ( 4.220 -2.399 0.000) 4.854 2.030 ( 2.399 1.680 0.000) 2.928 2.074 ( 0.332 -0.339 0.000) 0.475 2.089 ( -2.735 -0.190 0.000) 2.741 2.198 ( -2.561 0.493 0.000) 2.608 2.535 ( 2.800 -0.008 0.000) 2.800 2.544 ( -0.676 -0.245 0.000) 0.719 2.728 ( 4.514 0.259 0.000) 4.522 2.793 ( -4.529 -0.027 0.000) 4.529 2.963 ( -0.295 0.061 0.000) 0.301 3.163 ( -0.065 -0.102 0.000) 0.121 3.180 ( -8.180 -0.066 0.000) 8.180 3.213 ( 0.939 -0.030 0.000) 0.939 3.252 ( -2.385 0.008 0.000) 2.385 3.515 ( 1.034 0.020 0.000) 1.034 3.525 ( 4.951 -0.076 0.000) 4.951 3.781 ( -3.391 0.068 0.000) 3.392 3.788 ( -3.650 -0.069 0.000) 3.651 4.075 ( 2.077 -0.009 0.000) 2.077 4.213 ( -0.070 -0.038 0.000) 0.079 4.390 ( 4.033 0.057 0.000) 4.034 4.464 ( -1.806 -0.393 0.000) 1.848 4.818 ( 1.654 0.098 0.000) 1.657 5.010 ( -1.223 -0.135 0.000) 1.231 ======================= 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| 0.774 ( -6.866 -3.301 0.000) 7.618 0.935 ( -1.612 -0.440 0.000) 1.671 1.048 ( -2.932 -2.772 0.000) 4.035 1.124 ( -8.154 -0.349 0.000) 8.162 1.148 ( -0.220 1.094 0.000) 1.116 1.246 ( 0.864 -1.688 0.000) 1.897 1.344 ( -5.961 -0.454 0.000) 5.978 1.371 ( -1.487 0.106 0.000) 1.491 1.482 ( 3.929 1.488 0.000) 4.201 1.532 ( -5.078 0.309 0.000) 5.088 1.657 ( 1.349 3.093 0.000) 3.374 1.740 ( 1.842 -0.168 0.000) 1.849 1.807 ( -0.012 -0.811 0.000) 0.811 1.995 ( -8.118 -0.851 0.000) 8.163 2.008 ( -5.131 2.141 0.000) 5.560 2.068 ( -0.562 1.104 0.000) 1.238 2.114 ( -5.280 0.991 0.000) 5.372 2.541 ( 0.268 0.060 0.000) 0.274 2.597 ( 3.150 -0.010 0.000) 3.150 2.705 ( -3.974 -0.000 0.000) 3.974 2.826 ( 5.518 0.141 0.000) 5.520 2.955 ( -0.440 0.136 0.000) 0.461 3.042 ( -5.731 -0.045 0.000) 5.731 3.185 ( 2.998 -0.073 0.000) 2.999 3.209 ( -2.206 0.036 0.000) 2.206 3.247 ( 2.821 -0.057 0.000) 2.822 3.512 ( -1.520 -0.034 0.000) 1.520 3.604 ( 3.190 -0.456 0.000) 3.223 3.704 ( -4.481 0.146 0.000) 4.484 3.711 ( -4.363 -0.539 0.000) 4.396 4.111 ( 1.687 -0.004 0.000) 1.687 4.201 ( -1.441 -0.172 0.000) 1.451 4.425 ( -2.560 -1.076 0.000) 2.777 4.497 ( 6.960 -0.051 0.000) 6.961 4.859 ( 2.827 0.424 0.000) 2.858 4.983 ( -1.860 -0.547 0.000) 1.939 ======================= 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| 0.657 ( -6.766 -1.219 0.000) 6.875 0.880 ( -6.876 2.303 0.000) 7.252 0.967 ( -6.309 -2.966 0.000) 6.971 1.029 ( -2.049 -6.179 0.000) 6.509 1.056 ( -7.328 -0.028 0.000) 7.328 1.229 ( -5.923 -1.082 0.000) 6.021 1.280 ( 0.605 -3.368 0.000) 3.422 1.401 ( 3.256 0.935 0.000) 3.387 1.436 ( -3.987 2.385 0.000) 4.646 1.545 ( 3.435 1.740 0.000) 3.851 1.632 ( -3.890 2.788 0.000) 4.786 1.740 ( -6.477 0.250 0.000) 6.482 1.755 ( -2.756 0.343 0.000) 2.778 1.805 ( -9.516 -2.214 0.000) 9.770 1.852 ( -8.349 2.030 0.000) 8.592 1.995 ( -5.925 2.085 0.000) 6.281 2.033 ( -3.557 0.918 0.000) 3.674 2.552 ( 1.020 0.803 0.000) 1.299 2.630 ( 0.064 0.055 0.000) 0.085 2.658 ( -1.243 0.076 0.000) 1.245 2.888 ( 0.228 0.578 0.000) 0.622 2.950 ( -0.025 -0.070 0.000) 0.074 2.986 ( -0.067 0.027 0.000) 0.072 3.154 ( -4.295 0.019 0.000) 4.296 3.298 ( 8.954 0.080 0.000) 8.955 3.321 ( 5.042 0.094 0.000) 5.043 3.471 ( -2.241 -0.285 0.000) 2.259 3.572 ( -8.335 -2.574 0.000) 8.724 3.649 ( -2.114 -0.245 0.000) 2.128 3.680 ( 2.508 -0.341 0.000) 2.531 4.138 ( 1.063 -0.158 0.000) 1.075 4.156 ( -3.493 -0.368 0.000) 3.512 4.373 ( -3.926 -2.339 0.000) 4.570 4.647 ( 9.024 0.445 0.000) 9.035 4.913 ( 2.526 1.057 0.000) 2.738 4.953 ( -0.990 -1.238 0.000) 1.585 ======================= 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| 0.539 ( -4.352 5.608 0.000) 7.098 0.653 ( -13.547 2.733 0.000) 13.820 0.894 ( -6.531 -0.722 0.000) 6.571 0.960 ( -1.315 -3.787 0.000) 4.009 0.984 ( -7.851 -4.906 0.000) 9.258 1.141 ( -3.512 -1.087 0.000) 3.677 1.283 ( -2.466 -2.521 0.000) 3.526 1.369 ( -2.213 2.532 0.000) 3.363 1.451 ( 1.720 0.562 0.000) 1.810 1.495 ( -11.525 -0.464 0.000) 11.534 1.506 ( -4.567 0.837 0.000) 4.643 1.603 ( -9.130 -2.513 0.000) 9.470 1.638 ( 1.124 -0.337 0.000) 1.173 1.709 ( -5.796 1.669 0.000) 6.032 1.785 ( 0.315 -0.072 0.000) 0.323 1.888 ( -3.754 1.057 0.000) 3.900 1.943 ( -4.524 2.037 0.000) 4.962 2.571 ( 1.582 1.579 0.000) 2.235 2.602 ( -2.607 0.178 0.000) 2.614 2.638 ( -1.393 0.095 0.000) 1.396 2.830 ( -5.129 1.334 0.000) 5.300 2.953 ( 0.083 -0.655 0.000) 0.660 3.026 ( 3.641 -0.025 0.000) 3.641 3.039 ( -7.403 -0.061 0.000) 7.404 3.363 ( -13.806 -6.084 0.000) 15.087 3.421 ( 5.205 0.406 0.000) 5.221 3.453 ( 0.171 -0.687 0.000) 0.708 3.495 ( 7.435 -1.332 0.000) 7.553 3.640 ( 1.446 -0.303 0.000) 1.478 3.731 ( 2.509 0.129 0.000) 2.512 4.074 ( -5.163 -0.421 0.000) 5.180 4.140 ( -2.489 -2.019 0.000) 3.205 4.314 ( -2.818 -2.071 0.000) 3.497 4.821 ( 9.759 1.126 0.000) 9.824 4.905 ( -1.598 -0.752 0.000) 1.766 4.995 ( 3.455 0.631 0.000) 3.513 ======================= 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| 0.381 ( -13.074 3.525 0.000) 13.540 0.450 ( -0.401 12.180 0.000) 12.186 0.767 ( -12.819 5.657 0.000) 14.011 0.783 ( -4.836 -1.289 0.000) 5.005 0.995 ( 2.440 -3.647 0.000) 4.388 1.114 ( -0.036 -0.015 0.000) 0.039 1.221 ( -3.965 1.168 0.000) 4.133 1.260 ( -11.484 -2.837 0.000) 11.830 1.333 ( -1.692 -2.588 0.000) 3.092 1.454 ( -5.777 -5.177 0.000) 7.757 1.486 ( -1.275 -2.580 0.000) 2.878 1.492 ( 1.421 -0.614 0.000) 1.548 1.613 ( -3.454 1.382 0.000) 3.720 1.680 ( 2.300 0.639 0.000) 2.387 1.789 ( 0.175 0.269 0.000) 0.321 1.855 ( -0.951 2.078 0.000) 2.285 1.892 ( 3.148 -0.276 0.000) 3.160 2.549 ( -2.416 0.207 0.000) 2.425 2.583 ( 0.127 1.579 0.000) 1.584 2.592 ( -3.333 0.157 0.000) 3.337 2.726 ( -4.041 0.327 0.000) 4.055 2.918 ( -4.491 -0.195 0.000) 4.495 2.960 ( -0.004 -1.253 0.000) 1.253 3.014 ( -25.047 -11.432 0.000) 27.533 3.114 ( 0.808 -0.559 0.000) 0.982 3.470 ( 0.983 -0.963 0.000) 1.376 3.499 ( 3.073 0.592 0.000) 3.130 3.584 ( 1.693 -0.179 0.000) 1.703 3.730 ( 6.641 -0.973 0.000) 6.712 3.767 ( 1.478 0.694 0.000) 1.633 3.977 ( -5.073 -0.250 0.000) 5.079 4.047 ( -8.133 -3.642 0.000) 8.911 4.303 ( 0.483 -0.178 0.000) 0.514 4.885 ( -0.992 -1.341 0.000) 1.668 4.988 ( 8.167 1.373 0.000) 8.282 5.046 ( 2.322 1.369 0.000) 2.695 ======================= 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| 0.197 ( -0.000 5.790 0.000) 5.790 0.400 ( -0.000 11.321 0.000) 11.321 0.554 ( -0.000 16.155 0.000) 16.155 0.743 ( 0.000 -1.382 0.000) 1.382 1.055 ( 0.000 -0.110 0.000) 0.110 1.120 ( -0.000 0.618 0.000) 0.618 1.147 ( 0.000 -7.300 0.000) 7.300 1.161 ( -0.000 1.362 0.000) 1.362 1.322 ( 0.000 -2.699 0.000) 2.699 1.446 ( 0.000 -7.967 0.000) 7.967 1.481 ( 0.000 -1.867 0.000) 1.867 1.511 ( 0.000 -1.073 0.000) 1.073 1.576 ( -0.000 0.845 0.000) 0.845 1.700 ( -0.000 1.274 0.000) 1.274 1.790 ( -0.000 0.100 0.000) 0.100 1.833 ( -0.000 2.197 0.000) 2.197 2.069 ( 0.000 -6.258 0.000) 6.258 2.524 ( -0.000 0.189 0.000) 0.189 2.546 ( -0.000 0.163 0.000) 0.163 2.549 ( -0.000 0.227 0.000) 0.227 2.574 ( -0.000 0.106 0.000) 0.106 2.693 ( -0.000 0.456 0.000) 0.456 2.879 ( 0.000 -0.286 0.000) 0.286 2.967 ( 0.000 -1.483 0.000) 1.483 3.143 ( -0.000 0.527 0.000) 0.527 3.486 ( 0.000 -1.110 0.000) 1.110 3.526 ( -0.000 0.708 0.000) 0.708 3.599 ( 0.000 -0.137 0.000) 0.137 3.777 ( -0.000 0.924 0.000) 0.924 3.831 ( 0.000 -2.719 0.000) 2.719 3.915 ( -0.000 0.135 0.000) 0.135 3.942 ( -0.000 0.131 0.000) 0.131 4.311 ( -0.000 0.108 0.000) 0.108 4.883 ( 0.000 -1.604 0.000) 1.604 5.061 ( -0.000 1.705 0.000) 1.705 5.076 ( -0.000 0.151 0.000) 0.151 ======================= 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| 0.757 ( -6.747 0.000 0.000) 6.747 0.933 ( -1.494 0.000 0.000) 1.494 1.034 ( -3.328 0.000 0.000) 3.328 1.122 ( -8.313 0.000 0.000) 8.313 1.154 ( -0.270 0.000 0.000) 0.270 1.237 ( 0.727 -0.000 0.000) 0.727 1.342 ( -6.007 0.000 0.000) 6.007 1.372 ( -1.370 0.000 0.000) 1.370 1.489 ( 3.890 -0.000 0.000) 3.890 1.534 ( -4.698 0.000 0.000) 4.698 1.674 ( 0.878 -0.000 0.000) 0.878 1.739 ( 1.903 -0.000 0.000) 1.903 1.801 ( 0.333 -0.000 0.000) 0.333 1.990 ( -8.279 0.000 0.000) 8.279 2.019 ( -4.831 0.000 0.000) 4.831 2.074 ( -0.707 0.000 0.000) 0.707 2.119 ( -5.353 0.000 0.000) 5.353 2.542 ( 0.432 -0.000 0.000) 0.432 2.597 ( 3.155 -0.000 0.000) 3.155 2.705 ( -3.952 0.000 0.000) 3.952 2.826 ( 5.442 -0.000 0.000) 5.442 2.956 ( -0.458 0.000 0.000) 0.458 3.042 ( -5.694 0.000 0.000) 5.694 3.185 ( 3.066 -0.000 0.000) 3.066 3.210 ( -2.208 0.000 0.000) 2.208 3.246 ( 2.838 -0.000 0.000) 2.838 3.511 ( -1.553 0.000 0.000) 1.553 3.601 ( 3.092 -0.000 0.000) 3.092 3.706 ( -5.007 0.000 0.000) 5.007 3.707 ( -4.014 0.000 0.000) 4.014 4.111 ( 1.688 -0.000 0.000) 1.688 4.200 ( -1.470 0.000 0.000) 1.470 4.420 ( -2.815 0.000 0.000) 2.815 4.496 ( 7.116 -0.000 0.000) 7.116 4.862 ( 2.913 -0.000 0.000) 2.913 4.980 ( -1.956 0.000 0.000) 1.956 ======================= 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| 0.652 ( -4.176 -0.076 0.000) 4.177 0.903 ( -3.719 2.245 0.000) 4.344 0.939 ( -9.117 -2.488 0.000) 9.450 0.983 ( -3.001 -2.565 0.000) 3.948 1.056 ( -8.053 -0.001 0.000) 8.053 1.223 ( -6.145 -0.247 0.000) 6.150 1.256 ( 0.454 -1.250 0.000) 1.330 1.408 ( 3.357 0.392 0.000) 3.380 1.452 ( -3.312 0.833 0.000) 3.416 1.556 ( 3.296 0.582 0.000) 3.347 1.654 ( -3.956 1.269 0.000) 4.155 1.739 ( -6.624 -0.225 0.000) 6.628 1.763 ( -1.513 1.040 0.000) 1.836 1.785 ( -10.943 -1.727 0.000) 11.078 1.866 ( -9.307 0.733 0.000) 9.336 2.009 ( -6.315 0.724 0.000) 6.356 2.039 ( -3.094 0.334 0.000) 3.112 2.557 ( 1.238 0.298 0.000) 1.273 2.630 ( 0.103 0.020 0.000) 0.105 2.659 ( -1.234 0.028 0.000) 1.235 2.892 ( 0.705 0.255 0.000) 0.749 2.950 ( -0.181 -0.026 0.000) 0.183 2.986 ( -0.149 -0.005 0.000) 0.149 3.154 ( -4.312 0.008 0.000) 4.312 3.299 ( 9.020 0.039 0.000) 9.020 3.322 ( 5.131 0.035 0.000) 5.131 3.469 ( -2.348 -0.105 0.000) 2.350 3.553 ( -9.574 -1.022 0.000) 9.628 3.648 ( -2.112 -0.081 0.000) 2.114 3.678 ( 2.659 -0.113 0.000) 2.661 4.137 ( 0.907 -0.059 0.000) 0.909 4.153 ( -3.569 -0.142 0.000) 3.572 4.357 ( -3.986 -0.804 0.000) 4.066 4.650 ( 9.172 0.146 0.000) 9.173 4.923 ( 3.168 0.876 0.000) 3.287 4.942 ( -1.617 -0.942 0.000) 1.872 ======================= 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| 0.602 ( 0.162 6.121 0.000) 6.123 0.677 ( -13.648 1.882 0.000) 13.777 0.891 ( -6.251 0.149 0.000) 6.253 0.924 ( -6.578 -6.017 0.000) 8.915 0.925 ( -1.752 -3.052 0.000) 3.519 1.135 ( -2.845 -0.261 0.000) 2.857 1.256 ( -1.320 -2.205 0.000) 2.570 1.403 ( -2.242 3.415 0.000) 4.085 1.457 ( 1.560 0.584 0.000) 1.666 1.490 ( -13.321 -0.486 0.000) 13.330 1.510 ( -7.533 -0.245 0.000) 7.537 1.583 ( -10.084 -1.292 0.000) 10.166 1.635 ( 2.045 -0.241 0.000) 2.059 1.723 ( -5.724 0.963 0.000) 5.805 1.784 ( 0.644 -0.043 0.000) 0.646 1.895 ( -4.544 0.353 0.000) 4.558 1.959 ( -4.605 1.076 0.000) 4.729 2.584 ( 1.789 0.917 0.000) 2.010 2.603 ( -2.579 0.105 0.000) 2.581 2.639 ( -1.390 0.054 0.000) 1.391 2.843 ( -5.119 1.157 0.000) 5.248 2.948 ( -0.153 -0.380 0.000) 0.410 3.025 ( 3.525 -0.167 0.000) 3.529 3.039 ( -7.458 -0.034 0.000) 7.458 3.311 ( -17.134 -3.937 0.000) 17.581 3.424 ( 5.324 0.242 0.000) 5.330 3.447 ( 0.025 -0.411 0.000) 0.412 3.486 ( 8.739 -0.613 0.000) 8.761 3.637 ( 1.318 -0.194 0.000) 1.332 3.732 ( 2.773 0.104 0.000) 2.775 4.071 ( -5.132 -0.247 0.000) 5.138 4.124 ( -3.573 -1.119 0.000) 3.744 4.300 ( -1.680 -0.842 0.000) 1.879 4.830 ( 9.895 0.532 0.000) 9.909 4.900 ( -1.905 -0.395 0.000) 1.945 4.999 ( 3.827 0.329 0.000) 3.841 ======================= 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| 0.413 ( -12.491 2.718 0.000) 12.783 0.571 ( 0.065 11.833 0.000) 11.833 0.772 ( -5.068 -1.008 0.000) 5.168 0.795 ( -7.114 -0.229 0.000) 7.117 0.960 ( 2.868 -3.112 0.000) 4.232 1.117 ( 0.513 0.569 0.000) 0.766 1.228 ( -2.704 0.204 0.000) 2.712 1.238 ( -12.223 -1.571 0.000) 12.323 1.318 ( -3.084 -0.333 0.000) 3.102 1.405 ( -8.271 -4.592 0.000) 9.460 1.468 ( -0.689 -1.221 0.000) 1.402 1.487 ( 0.992 -0.387 0.000) 1.064 1.625 ( -3.937 0.926 0.000) 4.044 1.682 ( 2.256 -0.092 0.000) 2.258 1.793 ( 0.360 0.435 0.000) 0.565 1.869 ( 0.703 0.603 0.000) 0.926 1.887 ( -0.011 -0.411 0.000) 0.411 2.551 ( -2.431 0.155 0.000) 2.436 2.593 ( -3.291 0.115 0.000) 3.293 2.598 ( -0.431 1.385 0.000) 1.450 2.731 ( -4.484 0.528 0.000) 4.515 2.916 ( -4.545 -0.096 0.000) 4.546 2.918 ( -25.537 -7.579 0.000) 26.639 2.949 ( -0.189 -0.971 0.000) 0.989 3.114 ( 2.960 0.161 0.000) 2.964 3.461 ( 0.871 -0.724 0.000) 1.132 3.505 ( 3.149 0.429 0.000) 3.178 3.582 ( 1.811 -0.202 0.000) 1.822 3.720 ( 6.052 -0.977 0.000) 6.130 3.773 ( 1.663 0.530 0.000) 1.745 3.975 ( -4.894 -0.176 0.000) 4.897 4.022 ( -6.807 -1.692 0.000) 7.014 4.302 ( 0.839 -0.055 0.000) 0.840 4.874 ( -1.077 -0.864 0.000) 1.381 4.998 ( 7.710 0.669 0.000) 7.739 5.058 ( 2.478 0.895 0.000) 2.635 ======================= 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| 0.249 ( -0.000 4.500 0.000) 4.500 0.500 ( -0.000 8.607 0.000) 8.607 0.699 ( -0.000 12.766 0.000) 12.766 0.729 ( 0.000 -1.419 0.000) 1.419 1.054 ( 0.000 -0.095 0.000) 0.095 1.080 ( 0.000 -5.927 0.000) 5.927 1.128 ( -0.000 0.802 0.000) 0.802 1.178 ( -0.000 1.981 0.000) 1.981 1.294 ( 0.000 -2.905 0.000) 2.905 1.369 ( 0.000 -7.362 0.000) 7.362 1.464 ( 0.000 -1.529 0.000) 1.529 1.501 ( 0.000 -0.963 0.000) 0.963 1.583 ( -0.000 0.613 0.000) 0.613 1.706 ( -0.000 0.117 0.000) 0.117 1.793 ( -0.000 0.603 0.000) 0.603 1.850 ( -0.000 1.226 0.000) 1.226 2.006 ( 0.000 -6.011 0.000) 6.011 2.525 ( -0.000 0.166 0.000) 0.166 2.547 ( -0.000 0.145 0.000) 0.145 2.551 ( -0.000 0.194 0.000) 0.194 2.575 ( -0.000 0.090 0.000) 0.090 2.698 ( -0.000 0.513 0.000) 0.513 2.877 ( 0.000 -0.208 0.000) 0.208 2.953 ( 0.000 -1.331 0.000) 1.331 3.148 ( -0.000 0.496 0.000) 0.496 3.475 ( 0.000 -0.975 0.000) 0.975 3.532 ( -0.000 0.586 0.000) 0.586 3.598 ( 0.000 -0.167 0.000) 0.167 3.786 ( -0.000 0.743 0.000) 0.743 3.805 ( 0.000 -2.384 0.000) 2.384 3.916 ( -0.000 0.117 0.000) 0.117 3.943 ( -0.000 0.113 0.000) 0.113 4.312 ( -0.000 0.099 0.000) 0.099 4.869 ( 0.000 -1.192 0.000) 1.192 5.076 ( -0.000 1.298 0.000) 1.298 5.077 ( -0.000 0.131 0.000) 0.131 ======================= 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| 0.639 ( 2.640 -0.000 0.000) 2.640 0.687 ( -13.794 0.000 0.000) 13.794 0.888 ( -7.140 0.000 0.000) 7.140 0.896 ( -8.346 0.000 0.000) 8.346 0.904 ( 0.383 -0.000 0.000) 0.383 1.134 ( -2.622 0.000 0.000) 2.622 1.245 ( -1.132 0.000 0.000) 1.132 1.423 ( -0.592 0.000 0.000) 0.592 1.461 ( 1.974 -0.000 0.000) 1.974 1.487 ( -14.352 0.000 0.000) 14.352 1.506 ( -10.652 0.000 0.000) 10.652 1.578 ( -9.603 0.000 0.000) 9.603 1.633 ( 2.260 -0.000 0.000) 2.260 1.728 ( -5.736 0.000 0.000) 5.736 1.784 ( 0.796 -0.000 0.000) 0.796 1.897 ( -4.869 0.000 0.000) 4.869 1.965 ( -4.639 0.000 0.000) 4.639 2.588 ( 1.873 -0.000 0.000) 1.873 2.604 ( -2.568 0.000 0.000) 2.568 2.639 ( -1.389 0.000 0.000) 1.389 2.850 ( -5.068 0.000 0.000) 5.068 2.946 ( -0.240 0.000 0.000) 0.240 3.024 ( 3.430 -0.000 0.000) 3.430 3.039 ( -7.479 0.000 0.000) 7.479 3.290 ( -18.075 0.000 0.000) 18.075 3.425 ( 5.387 -0.000 0.000) 5.387 3.445 ( -0.049 0.000 0.000) 0.049 3.483 ( 8.999 -0.000 0.000) 8.999 3.636 ( 1.265 -0.000 0.000) 1.265 3.733 ( 2.867 -0.000 0.000) 2.867 4.070 ( -5.120 0.000 0.000) 5.120 4.118 ( -3.877 0.000 0.000) 3.877 4.296 ( -1.307 0.000 0.000) 1.307 4.832 ( 9.931 -0.000 0.000) 9.931 4.898 ( -2.007 0.000 0.000) 2.007 5.001 ( 3.953 -0.000 0.000) 3.953 ======================= 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 ( -12.230 1.034 0.000) 12.273 0.679 ( -3.377 9.261 0.000) 9.857 0.765 ( -5.292 -0.371 0.000) 5.305 0.765 ( 0.015 -5.395 0.000) 5.395 0.937 ( 3.054 -1.245 0.000) 3.298 1.123 ( 0.878 0.379 0.000) 0.957 1.226 ( -0.959 -0.240 0.000) 0.988 1.228 ( -12.466 -0.492 0.000) 12.476 1.326 ( -5.930 1.777 0.000) 6.191 1.365 ( -8.286 -3.237 0.000) 8.896 1.461 ( -1.408 -0.263 0.000) 1.433 1.485 ( 0.717 -0.123 0.000) 0.727 1.631 ( -4.199 0.324 0.000) 4.212 1.681 ( 2.196 -0.130 0.000) 2.200 1.796 ( 0.506 0.196 0.000) 0.543 1.868 ( 2.409 -0.335 0.000) 2.432 1.887 ( -2.868 0.180 0.000) 2.874 2.552 ( -2.440 0.058 0.000) 2.440 2.594 ( -3.267 0.042 0.000) 3.267 2.609 ( -0.645 0.590 0.000) 0.874 2.736 ( -4.960 0.345 0.000) 4.972 2.866 ( -24.298 -2.743 0.000) 24.452 2.916 ( -4.616 -0.014 0.000) 4.616 2.942 ( -0.255 -0.378 0.000) 0.456 3.115 ( 3.303 0.084 0.000) 3.304 3.456 ( 0.814 -0.268 0.000) 0.857 3.508 ( 3.183 0.155 0.000) 3.187 3.581 ( 1.893 -0.092 0.000) 1.895 3.713 ( 5.670 -0.394 0.000) 5.683 3.777 ( 1.756 0.198 0.000) 1.767 3.973 ( -4.792 -0.064 0.000) 4.792 4.011 ( -6.148 -0.494 0.000) 6.168 4.301 ( 0.980 -0.012 0.000) 0.980 4.868 ( -1.124 -0.297 0.000) 1.163 5.002 ( 7.496 0.203 0.000) 7.499 5.064 ( 2.567 0.311 0.000) 2.586 ======================= 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| 0.285 ( -0.000 2.510 0.000) 2.510 0.568 ( -0.000 4.751 0.000) 4.751 0.716 ( 0.000 -0.923 0.000) 0.923 0.802 ( -0.000 7.409 0.000) 7.409 1.033 ( 0.000 -3.338 0.000) 3.338 1.053 ( 0.000 -0.055 0.000) 0.055 1.136 ( -0.000 0.758 0.000) 0.758 1.201 ( -0.000 2.548 0.000) 2.548 1.267 ( 0.000 -2.169 0.000) 2.169 1.302 ( 0.000 -5.726 0.000) 5.726 1.452 ( 0.000 -0.827 0.000) 0.827 1.493 ( 0.000 -0.539 0.000) 0.539 1.588 ( -0.000 0.313 0.000) 0.313 1.705 ( 0.000 -0.246 0.000) 0.246 1.799 ( -0.000 0.499 0.000) 0.499 1.858 ( -0.000 0.512 0.000) 0.512 1.955 ( 0.000 -3.824 0.000) 3.824 2.527 ( -0.000 0.097 0.000) 0.097 2.549 ( -0.000 0.085 0.000) 0.085 2.553 ( -0.000 0.111 0.000) 0.111 2.575 ( -0.000 0.051 0.000) 0.051 2.702 ( -0.000 0.347 0.000) 0.347 2.875 ( 0.000 -0.094 0.000) 0.094 2.942 ( 0.000 -0.798 0.000) 0.798 3.152 ( -0.000 0.311 0.000) 0.311 3.467 ( 0.000 -0.569 0.000) 0.569 3.537 ( -0.000 0.328 0.000) 0.328 3.596 ( 0.000 -0.127 0.000) 0.127 3.784 ( 0.000 -1.285 0.000) 1.285 3.793 ( -0.000 0.304 0.000) 0.304 3.917 ( -0.000 0.068 0.000) 0.068 3.944 ( -0.000 0.065 0.000) 0.065 4.312 ( -0.000 0.059 0.000) 0.059 4.860 ( 0.000 -0.629 0.000) 0.629 5.078 ( -0.000 0.076 0.000) 0.076 5.086 ( -0.000 0.697 0.000) 0.697 ======================= 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| 0.297 ( -0.000 0.000 0.000) 0.000 0.592 ( -0.000 0.000 0.000) 0.000 0.712 ( -0.000 0.000 0.000) 0.000 0.840 ( -0.000 0.000 0.000) 0.000 1.016 ( -0.000 0.000 0.000) 0.000 1.053 ( -0.000 0.000 0.000) 0.000 1.140 ( -0.000 0.000 0.000) 0.000 1.220 ( -0.000 0.000 0.000) 0.000 1.255 ( 0.000 -0.000 0.000) 0.000 1.266 ( 0.000 -0.000 0.000) 0.000 1.447 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 1.589 ( -0.000 0.000 0.000) 0.000 1.703 ( -0.000 0.000 0.000) 0.000 1.802 ( -0.000 0.000 0.000) 0.000 1.861 ( -0.000 0.000 0.000) 0.000 1.935 ( -0.000 0.000 0.000) 0.000 2.527 ( -0.000 0.000 0.000) 0.000 2.549 ( -0.000 0.000 0.000) 0.000 2.553 ( -0.000 0.000 0.000) 0.000 2.576 ( -0.000 0.000 0.000) 0.000 2.704 ( -0.000 0.000 0.000) 0.000 2.875 ( -0.000 0.000 0.000) 0.000 2.938 ( -0.000 0.000 0.000) 0.000 3.154 ( -0.000 0.000 0.000) 0.000 3.465 ( -0.000 0.000 0.000) 0.000 3.538 ( -0.000 0.000 0.000) 0.000 3.595 ( -0.000 0.000 0.000) 0.000 3.777 ( -0.000 0.000 0.000) 0.000 3.795 ( -0.000 0.000 0.000) 0.000 3.918 ( -0.000 0.000 0.000) 0.000 3.945 ( -0.000 0.000 0.000) 0.000 4.313 ( -0.000 0.000 0.000) 0.000 4.857 ( -0.000 0.000 0.000) 0.000 5.079 ( -0.000 0.000 0.000) 0.000 5.090 ( -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| 0.218 ( 0.000 0.000 10.588) 10.588 0.350 ( 0.000 0.000 15.556) 15.556 0.582 ( 0.000 0.000 14.947) 14.947 0.713 ( 0.000 0.000 3.302) 3.302 0.904 ( 0.000 0.000 -9.609) 9.609 1.202 ( 0.000 0.000 6.306) 6.306 1.211 ( 0.000 0.000 4.676) 4.676 1.238 ( 0.000 0.000 -6.210) 6.210 1.350 ( 0.000 0.000 -1.739) 1.739 1.524 ( 0.000 0.000 0.575) 0.575 1.551 ( 0.000 0.000 -0.417) 0.417 1.570 ( 0.000 0.000 -3.204) 3.204 1.571 ( 0.000 0.000 2.162) 2.162 1.649 ( 0.000 0.000 -0.896) 0.896 1.729 ( 0.000 0.000 -1.081) 1.081 1.835 ( 0.000 0.000 -3.098) 3.098 1.941 ( 0.000 0.000 3.255) 3.255 2.430 ( 0.000 0.000 -17.930) 17.930 2.526 ( 0.000 0.000 0.547) 0.547 2.548 ( 0.000 0.000 0.165) 0.165 2.549 ( 0.000 0.000 0.409) 0.409 2.565 ( 0.000 0.000 -0.587) 0.587 2.952 ( 0.000 0.000 3.164) 3.164 3.093 ( 0.000 0.000 -3.214) 3.214 3.539 ( 0.000 0.000 2.119) 2.119 3.545 ( 0.000 0.000 2.419) 2.419 3.612 ( 0.000 0.000 2.237) 2.237 3.735 ( 0.000 0.000 -2.112) 2.112 3.805 ( 0.000 0.000 1.268) 1.268 3.917 ( 0.000 0.000 0.368) 0.368 3.930 ( 0.000 0.000 -3.305) 3.305 3.936 ( 0.000 0.000 -0.329) 0.329 4.374 ( 0.000 0.000 5.787) 5.787 4.740 ( 0.000 0.000 -8.882) 8.882 5.021 ( 0.000 0.000 3.963) 3.963 5.137 ( 0.000 0.000 -1.588) 1.588 ======================= 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| 0.361 ( 11.682 0.016 7.589) 13.930 0.440 ( 8.899 -3.007 10.841) 14.345 0.710 ( 8.783 -0.853 -1.523) 8.954 0.828 ( 13.192 -1.010 15.466) 20.353 0.928 ( 2.051 -0.447 -9.072) 9.312 1.206 ( 1.235 2.041 4.178) 4.811 1.226 ( 1.656 -1.729 3.829) 4.516 1.326 ( 8.165 0.752 -2.818) 8.670 1.390 ( 2.825 0.810 -2.207) 3.675 1.535 ( -0.367 2.195 0.203) 2.235 1.548 ( 1.270 0.573 0.719) 1.568 1.556 ( -0.180 -1.449 -0.166) 1.469 1.581 ( 1.166 0.235 -1.298) 1.760 1.648 ( 1.101 1.618 -0.494) 2.018 1.743 ( 1.456 -1.872 -1.160) 2.640 1.827 ( -0.408 0.588 -2.042) 2.164 1.891 ( -2.455 -1.169 5.708) 6.323 2.401 ( -2.316 -0.395 -15.541) 15.717 2.553 ( 2.617 -0.058 0.732) 2.718 2.589 ( 2.828 -0.123 -0.014) 2.831 2.614 ( 5.216 -0.099 -3.056) 6.046 2.695 ( 7.846 -0.126 -9.274) 12.148 2.987 ( 3.688 0.036 3.178) 4.869 3.116 ( 1.382 0.340 -2.321) 2.722 3.513 ( -2.802 -0.216 2.239) 3.593 3.534 ( -1.023 0.067 2.323) 2.539 3.597 ( -1.891 0.773 2.546) 3.264 3.660 ( -6.683 3.149 5.284) 9.083 3.720 ( -6.614 -1.309 0.201) 6.746 3.729 ( -0.842 -0.183 -1.903) 2.089 4.003 ( 6.204 0.140 1.854) 6.477 4.193 ( 7.889 3.064 -7.073) 11.029 4.370 ( 0.438 0.133 4.545) 4.568 4.722 ( -2.226 -0.606 -8.704) 9.004 5.009 ( -1.194 -0.463 3.513) 3.739 5.075 ( -4.545 0.250 1.680) 4.852 ======================= 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| 0.594 ( 13.604 2.988 5.748) 15.068 0.660 ( 11.526 -2.940 5.176) 12.973 0.879 ( 9.482 0.253 -3.938) 10.270 0.971 ( 2.325 -0.263 -6.609) 7.011 1.131 ( 14.522 -1.921 15.537) 21.353 1.230 ( 2.650 1.797 2.738) 4.213 1.284 ( 3.729 -2.132 1.531) 4.560 1.403 ( 0.807 3.068 -1.322) 3.437 1.447 ( 0.283 2.000 -2.306) 3.066 1.536 ( 0.013 1.024 3.010) 3.179 1.571 ( 0.955 1.708 0.643) 2.060 1.591 ( 7.989 0.158 -2.692) 8.432 1.607 ( 1.535 -2.433 -0.628) 2.945 1.700 ( 4.487 1.017 -0.865) 4.681 1.819 ( 4.174 -0.577 1.250) 4.395 1.833 ( 1.823 -1.345 0.202) 2.274 1.880 ( 1.371 -1.810 3.053) 3.805 2.370 ( -1.061 -0.793 -14.111) 14.173 2.611 ( 3.047 -0.150 1.245) 3.295 2.640 ( 2.320 -0.366 0.288) 2.366 2.722 ( 5.371 -0.413 -4.205) 6.834 2.785 ( 2.639 -0.483 -8.115) 8.547 3.074 ( 4.874 0.170 1.657) 5.151 3.108 ( -1.930 0.187 1.325) 2.348 3.439 ( -4.799 -0.232 2.022) 5.213 3.477 ( -7.251 0.223 0.213) 7.258 3.546 ( -0.615 0.300 4.842) 4.890 3.616 ( 1.651 2.316 1.909) 3.425 3.649 ( -0.976 -0.367 0.679) 1.244 3.710 ( -1.127 0.037 -1.833) 2.152 4.112 ( 5.343 0.325 2.385) 5.860 4.226 ( -1.023 1.274 1.351) 2.120 4.403 ( 2.750 1.848 -1.518) 3.644 4.657 ( -5.154 -0.947 -7.468) 9.123 4.991 ( -1.243 0.301 2.495) 2.804 4.996 ( -3.107 -0.051 2.087) 3.743 ======================= 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| 0.822 ( 12.010 4.048 4.083) 13.315 0.863 ( 8.522 -0.152 2.136) 8.787 1.022 ( 3.193 -0.298 -3.466) 4.722 1.053 ( 9.202 1.718 -1.970) 9.566 1.255 ( 3.349 1.270 6.348) 7.289 1.318 ( 2.427 -2.716 4.030) 5.432 1.348 ( 0.030 -1.449 -1.298) 1.946 1.412 ( -0.207 1.735 -0.388) 1.790 1.415 ( 1.776 7.942 1.514) 8.277 1.495 ( -2.781 1.309 1.457) 3.402 1.597 ( -0.065 -1.005 1.835) 2.093 1.680 ( 9.583 -3.554 2.374) 10.493 1.744 ( 1.307 -3.099 -0.701) 3.436 1.822 ( 5.894 0.238 2.201) 6.296 1.834 ( 4.576 -0.974 0.462) 4.701 1.918 ( 5.389 -1.744 1.214) 5.793 1.985 ( 5.931 -0.758 -1.185) 6.095 2.369 ( 0.505 -0.633 -13.181) 13.206 2.648 ( 0.379 -0.076 1.820) 1.861 2.683 ( 2.370 -0.288 1.728) 2.947 2.796 ( 1.682 -0.409 -4.601) 4.916 2.831 ( 2.726 -0.382 -5.479) 6.131 3.065 ( -2.098 -0.026 2.696) 3.417 3.139 ( 1.460 0.106 -1.289) 1.951 3.325 ( -6.639 -0.084 2.233) 7.005 3.357 ( -3.614 -0.149 2.286) 4.279 3.559 ( 1.260 0.330 4.989) 5.156 3.649 ( 2.218 1.003 0.577) 2.501 3.664 ( 1.359 0.288 0.091) 1.392 3.689 ( -0.176 0.805 -1.129) 1.397 4.188 ( -0.555 0.399 3.402) 3.470 4.194 ( 1.891 0.243 2.698) 3.303 4.432 ( 1.374 2.151 -3.527) 4.354 4.548 ( -6.539 -0.911 -5.767) 8.766 4.931 ( -2.851 0.206 2.834) 4.026 4.991 ( 0.441 0.656 0.273) 0.837 ======================= 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| 0.958 ( 2.766 0.907 0.320) 2.929 0.976 ( 5.477 4.680 1.939) 7.461 1.094 ( 3.609 -0.165 0.053) 3.613 1.185 ( 5.363 3.579 -0.036) 6.448 1.296 ( -1.869 2.513 0.769) 3.225 1.322 ( 0.110 2.946 -1.974) 3.549 1.335 ( 4.161 0.287 7.358) 8.457 1.406 ( -1.566 -0.882 0.637) 1.907 1.438 ( 2.399 0.497 2.301) 3.361 1.491 ( 3.623 0.073 -0.471) 3.654 1.584 ( -0.409 -1.445 2.161) 2.632 1.726 ( -2.823 -4.038 -0.610) 4.965 1.790 ( -2.986 -0.285 3.434) 4.560 1.931 ( 10.190 -3.626 3.470) 11.359 1.990 ( 3.020 -2.106 -2.258) 4.319 2.038 ( 7.336 0.588 0.262) 7.365 2.064 ( 2.581 -1.206 -0.375) 2.873 2.386 ( 0.873 0.114 -12.671) 12.702 2.619 ( -3.207 0.153 1.926) 3.744 2.725 ( -0.334 0.136 -0.437) 0.566 2.791 ( 0.611 -0.199 -0.140) 0.658 2.903 ( 4.394 -0.099 -3.240) 5.460 3.050 ( 0.924 -0.024 0.863) 1.264 3.129 ( -0.961 0.158 -2.763) 2.930 3.276 ( 0.388 -0.159 3.643) 3.667 3.316 ( -0.747 -0.011 3.777) 3.850 3.571 ( 0.031 0.258 3.494) 3.504 3.623 ( -3.429 0.787 -0.234) 3.526 3.711 ( 3.783 0.123 0.646) 3.840 3.729 ( 3.245 0.432 -0.086) 3.275 4.152 ( -2.055 0.032 3.789) 4.310 4.233 ( 1.197 0.380 2.095) 2.443 4.421 ( -3.624 0.492 -4.106) 5.499 4.449 ( -1.958 0.637 -4.908) 5.323 4.886 ( -1.845 0.212 3.357) 3.836 4.997 ( 0.556 0.820 -1.089) 1.472 ======================= 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| 0.970 ( -0.405 0.060 1.341) 1.402 1.011 ( 0.486 1.592 0.736) 1.820 1.090 ( -2.365 3.271 2.218) 4.606 1.222 ( 1.691 2.303 0.632) 2.926 1.285 ( 1.117 2.890 -0.238) 3.107 1.309 ( 0.013 1.698 0.969) 1.955 1.391 ( 0.907 -0.859 0.762) 1.463 1.454 ( 6.600 -0.444 2.978) 7.255 1.482 ( -0.895 0.461 1.196) 1.563 1.528 ( 3.127 -2.623 2.013) 4.551 1.644 ( 3.968 1.370 0.873) 4.288 1.680 ( -3.798 -2.801 0.389) 4.735 1.728 ( -2.940 -1.672 0.968) 3.518 1.994 ( -2.104 -0.722 -0.155) 2.230 2.041 ( 0.845 -2.066 -0.095) 2.234 2.132 ( 3.059 0.354 1.839) 3.587 2.147 ( 4.371 -1.299 -0.701) 4.614 2.395 ( 0.247 0.500 -12.911) 12.923 2.554 ( -2.890 0.157 1.631) 3.322 2.662 ( -3.381 -0.310 -2.569) 4.257 2.862 ( 4.340 0.199 3.759) 5.745 2.965 ( 1.797 -0.055 0.020) 1.798 3.098 ( 3.387 0.243 -2.851) 4.434 3.128 ( 0.674 0.283 -2.647) 2.746 3.298 ( 1.475 -0.101 3.256) 3.577 3.334 ( 2.990 0.022 4.818) 5.670 3.537 ( -5.383 0.313 0.910) 5.468 3.556 ( -1.419 0.062 2.442) 2.825 3.780 ( 3.216 -0.025 0.227) 3.224 3.790 ( 3.110 0.131 -0.201) 3.119 4.111 ( -2.152 0.045 3.413) 4.035 4.240 ( -0.056 0.212 2.230) 2.241 4.341 ( -3.452 -0.121 -3.992) 5.279 4.433 ( -0.312 0.878 -4.955) 5.042 4.860 ( -0.912 0.144 3.733) 3.845 5.001 ( 0.257 0.539 -1.911) 2.002 ======================= 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| 0.969 ( -0.000 0.000 2.287) 2.287 0.991 ( 0.000 -0.000 3.396) 3.396 1.061 ( 0.000 -0.000 -0.596) 0.596 1.229 ( 0.000 -0.000 -3.459) 3.459 1.296 ( 0.000 -0.000 3.597) 3.597 1.298 ( -0.000 -0.000 1.995) 1.995 1.410 ( 0.000 -0.000 1.655) 1.655 1.459 ( 0.000 0.000 -0.218) 0.218 1.561 ( 0.000 -0.000 0.534) 0.534 1.590 ( -0.000 -0.000 9.720) 9.720 1.592 ( 0.000 -0.000 -5.285) 5.285 1.664 ( 0.000 -0.000 1.890) 1.890 1.730 ( 0.000 -0.000 -1.229) 1.229 1.966 ( 0.000 -0.000 1.049) 1.049 2.047 ( 0.000 -0.000 -1.132) 1.132 2.156 ( 0.000 -0.000 2.632) 2.632 2.193 ( 0.000 -0.000 -1.643) 1.643 2.395 ( 0.000 -0.000 -13.058) 13.058 2.525 ( 0.000 -0.000 1.561) 1.561 2.632 ( 0.000 -0.000 -2.359) 2.359 2.906 ( 0.000 -0.000 3.852) 3.852 2.980 ( 0.000 -0.000 0.939) 0.939 3.133 ( 0.000 -0.000 -3.347) 3.347 3.136 ( 0.000 -0.000 -2.355) 2.355 3.317 ( 0.000 -0.000 2.916) 2.916 3.416 ( -0.000 -0.000 7.336) 7.336 3.435 ( 0.000 -0.000 -1.450) 1.450 3.536 ( 0.000 -0.000 2.204) 2.204 3.813 ( 0.000 -0.000 -0.017) 0.017 3.824 ( 0.000 -0.000 -0.410) 0.410 4.086 ( 0.000 -0.000 3.432) 3.432 4.237 ( 0.000 -0.000 2.364) 2.364 4.307 ( 0.000 -0.000 -3.950) 3.950 4.428 ( 0.000 -0.000 -5.044) 5.044 4.851 ( 0.000 -0.000 3.849) 3.849 5.002 ( 0.000 -0.000 -2.187) 2.187 ======================= 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| 0.618 ( 14.265 -0.000 5.198) 15.182 0.638 ( 11.935 -0.000 5.328) 13.070 0.880 ( 9.799 -0.000 -3.624) 10.448 0.970 ( 2.420 -0.000 -7.101) 7.502 1.121 ( 14.873 -0.000 15.762) 21.672 1.246 ( 1.409 -0.000 2.335) 2.727 1.267 ( 4.405 -0.000 1.538) 4.666 1.419 ( 1.286 -0.000 -0.775) 1.501 1.458 ( 0.874 -0.000 -2.257) 2.420 1.544 ( -0.673 0.000 3.397) 3.463 1.581 ( 1.392 -0.000 0.284) 1.421 1.587 ( 2.045 -0.000 -0.155) 2.050 1.596 ( 6.709 -0.000 -3.313) 7.483 1.705 ( 3.736 -0.000 -0.917) 3.847 1.815 ( 5.100 -0.000 0.775) 5.159 1.826 ( 1.008 -0.000 0.285) 1.047 1.870 ( 1.466 -0.000 3.569) 3.859 2.366 ( -1.013 0.000 -14.185) 14.221 2.610 ( 3.051 -0.000 1.221) 3.286 2.638 ( 2.324 -0.000 0.209) 2.333 2.720 ( 5.370 -0.000 -4.286) 6.870 2.783 ( 2.645 -0.000 -8.265) 8.678 3.074 ( 4.861 -0.000 1.691) 5.147 3.109 ( -2.018 0.000 1.365) 2.436 3.438 ( -4.757 0.000 2.039) 5.176 3.478 ( -7.421 0.000 0.077) 7.421 3.547 ( -0.756 0.000 4.797) 4.856 3.630 ( 1.483 -0.000 1.535) 2.134 3.645 ( -0.970 0.000 0.789) 1.250 3.711 ( -0.975 0.000 -1.884) 2.122 4.114 ( 5.345 -0.000 2.444) 5.877 4.233 ( -1.680 0.000 1.590) 2.313 4.413 ( 2.835 -0.000 -2.671) 3.895 4.652 ( -5.102 0.000 -7.172) 8.802 4.992 ( -0.331 0.000 2.150) 2.176 4.996 ( -3.849 0.000 2.580) 4.633 ======================= 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| 0.845 ( 9.986 0.638 2.084) 10.221 0.870 ( 11.776 1.079 3.772) 12.413 1.020 ( 3.033 -0.082 -3.725) 4.804 1.065 ( 9.652 0.550 -0.998) 9.719 1.269 ( 2.644 1.452 3.754) 4.816 1.292 ( 3.769 -2.086 6.822) 8.068 1.333 ( 0.414 -1.057 -2.624) 2.859 1.418 ( -2.918 0.005 -0.709) 3.003 1.494 ( 2.715 6.776 2.818) 7.825 1.515 ( -0.654 1.666 2.356) 2.959 1.575 ( -1.607 -3.631 0.612) 4.017 1.653 ( 10.211 -1.302 3.164) 10.769 1.716 ( -1.543 -1.917 -0.257) 2.475 1.821 ( 10.670 -0.367 -2.466) 10.958 1.828 ( -0.880 -0.114 4.530) 4.616 1.908 ( 6.766 -0.421 1.243) 6.892 1.980 ( 6.082 -0.274 -1.171) 6.200 2.365 ( 0.771 -0.226 -13.246) 13.270 2.648 ( 0.462 -0.030 1.805) 1.864 2.681 ( 2.513 -0.106 1.670) 3.019 2.793 ( 1.781 -0.143 -4.664) 4.995 2.829 ( 2.901 -0.144 -5.611) 6.318 3.064 ( -2.159 -0.009 2.693) 3.452 3.140 ( 1.440 0.040 -1.271) 1.921 3.324 ( -6.699 -0.029 2.219) 7.057 3.356 ( -3.538 -0.056 2.275) 4.207 3.561 ( 1.255 0.125 5.054) 5.209 3.655 ( 1.965 0.300 0.655) 2.093 3.666 ( 0.999 0.089 -0.017) 1.003 3.695 ( 0.061 0.353 -1.352) 1.399 4.191 ( -1.950 0.160 3.900) 4.363 4.196 ( 3.055 0.063 2.376) 3.871 4.449 ( 1.165 0.912 -4.407) 4.649 4.541 ( -6.459 -0.442 -5.506) 8.498 4.933 ( -2.859 0.095 3.094) 4.214 4.995 ( 0.531 0.234 0.302) 0.654 ======================= 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| 0.967 ( 3.040 0.671 0.203) 3.120 1.010 ( 3.285 2.052 0.117) 3.875 1.100 ( 5.576 1.247 1.837) 6.002 1.212 ( 5.771 1.759 0.493) 6.053 1.308 ( -0.410 0.238 0.094) 0.483 1.335 ( 0.871 -0.375 3.588) 3.711 1.341 ( 3.309 1.385 1.668) 3.956 1.386 ( -1.518 -2.462 1.147) 3.112 1.470 ( 1.047 5.234 1.979) 5.692 1.509 ( 1.108 2.993 0.049) 3.192 1.566 ( 0.845 -2.429 2.223) 3.399 1.678 ( -3.757 -5.087 0.455) 6.341 1.787 ( -3.051 -0.328 3.464) 4.628 1.901 ( 11.119 -2.180 4.106) 12.052 1.974 ( 4.179 -1.087 -2.834) 5.165 2.043 ( 6.275 0.450 -0.097) 6.292 2.054 ( 2.829 -0.792 -0.303) 2.953 2.387 ( 1.196 0.079 -12.636) 12.693 2.620 ( -3.143 0.087 2.005) 3.729 2.726 ( -0.375 0.070 -0.400) 0.552 2.789 ( 0.807 -0.117 -0.007) 0.815 2.902 ( 4.471 -0.062 -3.162) 5.476 3.050 ( 1.022 -0.012 0.855) 1.333 3.130 ( -0.908 0.092 -2.796) 2.941 3.275 ( 0.416 -0.092 3.629) 3.654 3.316 ( -0.714 -0.008 3.732) 3.800 3.573 ( -0.067 0.152 3.602) 3.606 3.630 ( -3.604 0.456 -0.255) 3.642 3.712 ( 3.711 0.067 0.714) 3.780 3.732 ( 3.001 0.242 -0.167) 3.016 4.152 ( -2.066 0.015 3.819) 4.342 4.236 ( 1.126 0.210 2.203) 2.483 4.424 ( -5.170 0.136 -4.356) 6.762 4.455 ( -0.586 0.508 -5.145) 5.203 4.888 ( -1.861 0.156 3.700) 4.144 5.004 ( 0.465 0.461 -1.044) 1.233 ======================= 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| 0.973 ( -1.065 0.508 0.661) 1.352 1.019 ( -0.577 0.197 -0.890) 1.079 1.130 ( -1.840 4.180 4.188) 6.196 1.242 ( 0.458 1.648 1.349) 2.178 1.301 ( 0.145 0.668 0.859) 1.098 1.331 ( -0.813 2.118 -0.152) 2.274 1.382 ( 1.331 -0.779 1.171) 1.937 1.447 ( 4.467 -0.975 1.577) 4.836 1.483 ( 0.105 -0.089 2.860) 2.863 1.518 ( 3.893 0.296 1.647) 4.238 1.642 ( -1.614 -3.339 0.488) 3.740 1.658 ( 5.126 0.467 0.763) 5.203 1.716 ( -4.233 -0.959 1.814) 4.704 1.986 ( -1.646 -0.894 0.241) 1.889 2.023 ( 1.370 -1.281 -1.619) 2.478 2.135 ( 3.228 0.168 1.512) 3.569 2.137 ( 4.996 -0.684 0.207) 5.047 2.399 ( 0.053 0.270 -12.886) 12.889 2.555 ( -2.969 0.114 1.718) 3.432 2.659 ( -3.459 -0.233 -2.268) 4.143 2.864 ( 4.354 0.152 3.860) 5.821 2.964 ( 1.810 -0.045 0.163) 1.818 3.101 ( 3.408 0.180 -2.862) 4.454 3.130 ( 0.647 0.205 -2.722) 2.805 3.297 ( 1.507 -0.078 3.234) 3.569 3.335 ( 3.004 0.012 4.775) 5.641 3.540 ( -5.637 0.228 0.921) 5.716 3.556 ( -1.489 0.048 2.519) 2.926 3.780 ( 3.181 -0.010 0.292) 3.195 3.791 ( 3.024 0.093 -0.207) 3.033 4.111 ( -2.153 0.031 3.425) 4.045 4.242 ( -0.172 0.136 2.348) 2.358 4.340 ( -3.355 -0.067 -4.036) 5.249 4.441 ( -0.686 0.628 -5.235) 5.317 4.861 ( -0.976 0.123 3.975) 4.095 5.006 ( 0.029 0.389 -1.868) 1.908 ======================= 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| 0.964 ( 0.788 -0.452 1.907) 2.112 1.002 ( -1.084 0.857 1.913) 2.360 1.063 ( -2.036 1.014 1.349) 2.644 1.237 ( -0.767 1.187 -2.390) 2.776 1.282 ( -3.593 -2.117 2.890) 5.073 1.303 ( 0.398 0.688 1.446) 1.650 1.402 ( -0.459 -1.661 1.120) 2.056 1.457 ( 0.656 -0.225 0.327) 0.767 1.567 ( 1.964 0.804 0.017) 2.122 1.589 ( -0.325 -0.260 9.557) 9.566 1.591 ( 0.473 0.040 -4.914) 4.937 1.661 ( -0.291 -0.223 2.239) 2.269 1.734 ( 1.197 0.300 -1.058) 1.626 1.969 ( 0.796 0.644 1.042) 1.461 2.044 ( 0.950 -0.663 -1.429) 1.840 2.156 ( -0.222 -0.138 2.235) 2.250 2.197 ( 0.763 0.777 -0.964) 1.454 2.393 ( -0.448 -0.390 -13.154) 13.167 2.525 ( -0.086 -0.038 1.565) 1.568 2.632 ( 0.337 0.049 -2.392) 2.416 2.906 ( -0.173 -0.012 3.850) 3.854 2.980 ( 0.039 0.010 0.937) 0.938 3.133 ( -0.210 -0.009 -3.347) 3.354 3.136 ( -0.221 0.000 -2.352) 2.362 3.317 ( 0.064 -0.005 2.914) 2.915 3.416 ( -0.205 0.005 7.336) 7.339 3.435 ( 0.079 -0.002 -1.451) 1.454 3.536 ( -0.002 0.004 2.205) 2.205 3.813 ( 0.049 0.007 -0.019) 0.053 3.824 ( -0.054 0.002 -0.409) 0.413 4.086 ( -0.039 -0.002 3.432) 3.432 4.237 ( -0.114 -0.031 2.352) 2.355 4.307 ( 0.039 0.027 -3.936) 3.936 4.428 ( -0.476 0.006 -5.044) 5.066 4.851 ( -0.080 0.001 3.849) 3.850 5.002 ( -0.297 0.001 -2.186) 2.206 ======================= 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| 0.970 ( -1.784 -0.230 3.059) 3.548 0.990 ( -0.233 -1.736 2.267) 2.865 1.068 ( 2.350 -1.361 -0.213) 2.724 1.198 ( -3.489 -2.634 0.487) 4.399 1.247 ( -1.122 -3.985 -1.031) 4.267 1.297 ( -1.786 -1.036 0.355) 2.095 1.398 ( 0.369 0.546 0.093) 0.666 1.457 ( -7.138 0.138 4.316) 8.343 1.477 ( 0.330 -0.214 0.928) 1.008 1.564 ( -1.270 4.244 0.749) 4.493 1.631 ( -2.915 -1.114 1.417) 3.427 1.696 ( 4.574 0.691 1.921) 5.009 1.745 ( 2.034 1.274 -1.105) 2.643 2.004 ( 2.458 1.409 0.468) 2.872 2.059 ( 0.043 1.345 0.015) 1.346 2.128 ( -3.203 -0.369 2.138) 3.868 2.163 ( -3.559 1.810 -1.169) 4.161 2.389 ( -0.316 -0.704 -13.008) 13.031 2.552 ( 2.818 -0.159 1.539) 3.215 2.665 ( 3.249 0.299 -2.911) 4.372 2.860 ( -4.306 -0.189 3.639) 5.641 2.965 ( -1.795 0.048 -0.156) 1.802 3.096 ( -3.354 -0.241 -2.828) 4.394 3.125 ( -0.705 -0.285 -2.562) 2.673 3.299 ( -1.439 0.094 3.278) 3.581 3.334 ( -2.978 -0.029 4.870) 5.708 3.534 ( 5.092 -0.313 0.896) 5.180 3.555 ( 1.338 -0.058 2.354) 2.708 3.780 ( -3.249 0.048 0.151) 3.253 3.788 ( -3.220 -0.143 -0.189) 3.228 4.111 ( 2.149 -0.048 3.397) 4.020 4.238 ( -0.073 -0.240 2.084) 2.099 4.343 ( 3.577 0.156 -3.938) 5.322 4.424 ( -0.158 -0.905 -4.621) 4.712 4.858 ( 0.864 -0.117 3.448) 3.557 4.996 ( -0.531 -0.549 -1.956) 2.100 ======================= 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| 0.922 ( -6.434 -5.602 3.229) 9.122 0.952 ( -3.133 -0.428 0.742) 3.248 1.101 ( -1.965 0.942 -1.203) 2.490 1.143 ( -4.535 -4.674 0.279) 6.518 1.260 ( -0.408 -4.134 -0.170) 4.157 1.286 ( 1.812 -3.905 -2.406) 4.931 1.330 ( -5.668 -0.515 8.013) 9.829 1.411 ( -1.169 0.828 0.811) 1.646 1.448 ( 0.497 1.539 1.547) 2.238 1.505 ( -4.961 2.361 -0.716) 5.540 1.599 ( 1.396 1.695 1.853) 2.873 1.755 ( 1.982 1.889 -0.146) 2.742 1.791 ( 2.291 -0.049 2.100) 3.108 1.969 ( -8.472 3.853 2.767) 9.709 2.014 ( -1.774 2.637 -1.611) 3.564 2.031 ( -7.943 -0.806 0.744) 8.019 2.078 ( -3.221 1.539 -0.484) 3.603 2.385 ( -0.378 -0.086 -12.707) 12.713 2.617 ( 3.283 -0.181 1.814) 3.755 2.723 ( 0.329 -0.179 -0.514) 0.636 2.793 ( -0.399 0.220 -0.292) 0.542 2.904 ( -4.282 0.100 -3.340) 5.432 3.050 ( -0.793 0.034 0.876) 1.182 3.127 ( 1.038 -0.178 -2.728) 2.924 3.278 ( -0.345 0.183 3.659) 3.680 3.316 ( 0.796 0.007 3.838) 3.919 3.568 ( -0.158 -0.287 3.349) 3.365 3.615 ( 3.179 -0.906 -0.202) 3.312 3.709 ( -3.917 -0.136 0.562) 3.959 3.724 ( -3.569 -0.535 0.025) 3.609 4.152 ( 2.034 -0.046 3.740) 4.257 4.229 ( -1.296 -0.463 1.946) 2.383 4.413 ( 1.090 -1.024 -3.625) 3.922 4.444 ( 4.260 -0.297 -4.723) 6.367 4.884 ( 1.858 -0.149 2.874) 3.426 4.988 ( -0.696 -0.989 -1.137) 1.660 ======================= 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| 0.775 ( -11.314 -4.840 4.724) 13.181 0.869 ( -6.750 0.943 1.767) 7.041 1.018 ( -6.188 -1.732 -3.770) 7.450 1.039 ( -6.150 -0.413 -2.122) 6.519 1.244 ( -3.556 -0.884 8.034) 8.830 1.307 ( -0.832 -6.934 3.712) 7.909 1.344 ( 1.193 -2.453 -1.015) 2.911 1.370 ( -2.155 0.568 0.085) 2.230 1.401 ( -2.527 0.847 0.558) 2.723 1.496 ( 3.620 1.283 -0.043) 3.841 1.606 ( -1.661 0.929 1.975) 2.743 1.710 ( -7.314 2.166 0.447) 7.641 1.774 ( -4.451 2.665 0.449) 5.207 1.819 ( -8.261 -0.175 2.103) 8.527 1.841 ( -3.905 0.407 0.995) 4.051 1.943 ( -4.259 3.124 0.986) 5.373 1.994 ( -5.506 1.064 -1.231) 5.742 2.377 ( -0.074 0.897 -13.051) 13.082 2.649 ( -0.237 0.085 1.839) 1.856 2.686 ( -2.119 0.396 1.817) 2.819 2.801 ( -1.444 0.612 -4.514) 4.778 2.836 ( -2.455 0.486 -5.256) 5.821 3.065 ( 1.993 0.036 2.703) 3.359 3.138 ( -1.492 -0.137 -1.320) 1.997 3.326 ( 6.543 0.128 2.249) 6.920 3.359 ( 3.736 0.194 2.295) 4.389 3.555 ( -1.264 -0.420 4.892) 5.070 3.634 ( -3.166 -1.863 0.655) 3.731 3.660 ( -1.637 -0.397 0.217) 1.699 3.681 ( 0.667 -0.776 -0.848) 1.329 4.184 ( -0.658 -0.512 2.914) 3.031 4.191 ( -1.125 -0.450 2.848) 3.095 4.409 ( -1.685 -2.487 -2.259) 3.759 4.557 ( 6.757 0.913 -5.983) 9.071 4.929 ( 2.846 -0.144 2.378) 3.711 4.982 ( -0.280 -0.952 0.247) 1.023 ======================= 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| 0.569 ( -11.878 -1.715 6.199) 13.507 0.692 ( -10.190 3.424 5.182) 11.934 0.873 ( -8.649 -1.000 -4.359) 9.737 0.974 ( -2.160 0.274 -5.118) 5.562 1.150 ( -12.564 1.256 14.606) 19.307 1.217 ( -4.284 -1.044 3.688) 5.748 1.299 ( -3.347 0.882 1.583) 3.807 1.367 ( -0.636 -3.736 -2.048) 4.308 1.425 ( 0.917 -1.813 -2.832) 3.486 1.524 ( -2.722 -1.490 2.617) 4.059 1.556 ( -0.740 -0.867 1.489) 1.875 1.587 ( -7.299 -0.559 -3.173) 7.979 1.631 ( -2.500 2.017 -0.466) 3.246 1.687 ( -5.694 -1.443 -0.879) 5.939 1.825 ( -2.453 0.608 2.327) 3.436 1.851 ( -3.507 2.151 -0.067) 4.115 1.902 ( -1.288 2.490 2.179) 3.550 2.381 ( 1.179 1.340 -13.910) 14.024 2.613 ( -3.031 0.253 1.310) 3.311 2.645 ( -2.306 0.644 0.486) 2.443 2.728 ( -5.377 0.822 -4.020) 6.764 2.792 ( -2.629 0.774 -7.694) 8.168 3.071 ( -4.901 -0.263 1.562) 5.151 3.106 ( 1.680 -0.339 1.210) 2.098 3.442 ( 4.857 0.272 1.945) 5.239 3.474 ( 6.604 -0.419 0.706) 6.655 3.541 ( -0.122 -0.779 4.985) 5.047 3.587 ( -1.660 -3.282 2.745) 4.590 3.650 ( 1.165 0.004 0.576) 1.300 3.710 ( 1.479 -0.010 -1.736) 2.281 4.108 ( -5.334 -0.564 2.228) 5.808 4.208 ( -0.807 -2.440 0.859) 2.710 4.382 ( -2.087 -2.064 0.933) 3.079 4.668 ( 5.195 1.200 -7.969) 9.588 4.987 ( 2.135 -0.471 2.795) 3.548 4.997 ( 2.694 0.144 1.419) 3.048 ======================= 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| 0.374 ( -7.806 3.198 8.156) 11.734 0.486 ( -8.315 5.665 9.693) 13.971 0.723 ( -7.507 1.479 -4.008) 8.637 0.848 ( -13.679 2.955 16.718) 21.802 0.937 ( -1.878 1.250 -8.029) 8.340 1.185 ( -1.144 -2.122 3.878) 4.566 1.241 ( -2.216 1.204 4.098) 4.812 1.312 ( -7.370 -1.981 -1.691) 7.816 1.375 ( -3.023 -2.130 -2.201) 4.304 1.511 ( 1.300 -2.558 0.436) 2.902 1.535 ( -1.094 -1.886 1.029) 2.411 1.560 ( -1.166 -1.902 -1.555) 2.719 1.577 ( -2.358 0.509 -0.390) 2.444 1.635 ( -0.259 -0.222 -1.312) 1.355 1.768 ( -0.963 2.497 -1.249) 2.954 1.820 ( -0.407 -0.734 -1.059) 1.351 1.908 ( 2.494 2.110 4.604) 5.645 2.408 ( 2.209 1.062 -15.236) 15.432 2.554 ( -2.654 0.160 0.744) 2.761 2.592 ( -2.917 0.334 0.049) 2.936 2.616 ( -5.406 0.306 -2.900) 6.143 2.697 ( -8.122 0.276 -8.866) 12.027 2.987 ( -3.557 -0.058 3.108) 4.724 3.110 ( -1.682 -0.976 -2.427) 3.110 3.517 ( 2.817 0.592 2.287) 3.677 3.532 ( 1.172 -0.657 2.690) 3.007 3.570 ( 2.483 -5.068 6.861) 8.884 3.627 ( 3.235 -2.100 4.290) 5.769 3.730 ( 6.808 0.578 -0.469) 6.849 3.732 ( 1.275 0.505 -1.751) 2.224 4.000 ( -6.121 -0.361 1.730) 6.372 4.143 ( -9.345 -6.102 -4.020) 11.863 4.369 ( 0.261 0.000 5.308) 5.315 4.731 ( 2.157 0.982 -9.258) 9.556 5.017 ( 1.671 1.132 2.885) 3.521 5.071 ( 4.272 -0.475 1.659) 4.607 ======================= 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| 0.264 ( -0.000 8.252 8.148) 11.597 0.376 ( -0.000 5.004 14.336) 15.184 0.596 ( -0.000 2.800 12.853) 13.154 0.718 ( -0.000 1.103 5.259) 5.373 0.908 ( -0.000 0.980 -9.351) 9.402 1.193 ( 0.000 -1.701 3.045) 3.488 1.208 ( 0.000 -0.580 4.534) 4.571 1.240 ( -0.000 0.394 -2.037) 2.074 1.344 ( 0.000 -1.172 -1.726) 2.086 1.520 ( 0.000 -0.768 0.671) 1.020 1.553 ( -0.000 0.359 -0.533) 0.643 1.555 ( 0.000 -2.603 1.016) 2.794 1.563 ( 0.000 -2.334 -1.695) 2.885 1.640 ( 0.000 -0.486 -1.613) 1.684 1.751 ( -0.000 3.298 -1.415) 3.588 1.825 ( 0.000 -1.672 -1.919) 2.545 1.951 ( -0.000 1.671 1.645) 2.345 2.433 ( -0.000 0.663 -17.677) 17.690 2.526 ( -0.000 0.071 0.538) 0.543 2.548 ( -0.000 0.097 0.159) 0.186 2.549 ( -0.000 0.068 0.403) 0.409 2.565 ( -0.000 0.041 -0.590) 0.592 2.952 ( -0.000 0.113 3.161) 3.163 3.088 ( 0.000 -0.951 -3.102) 3.244 3.541 ( -0.000 0.321 2.265) 2.288 3.545 ( -0.000 0.010 2.479) 2.479 3.608 ( 0.000 -1.040 2.893) 3.074 3.736 ( 0.000 -0.199 -1.788) 1.799 3.761 ( 0.000 -8.680 5.527) 10.290 3.894 ( 0.000 -4.769 -0.787) 4.834 3.917 ( -0.000 0.071 0.370) 0.376 3.936 ( -0.000 0.070 -0.327) 0.334 4.375 ( -0.000 0.249 5.864) 5.870 4.745 ( -0.000 0.867 -9.367) 9.407 5.028 ( -0.000 1.336 3.285) 3.546 5.130 ( 0.000 -1.108 -0.913) 1.436 ======================= 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| 0.970 ( 3.103 -0.000 0.168) 3.108 1.019 ( 2.511 -0.000 -0.620) 2.586 1.109 ( 6.230 -0.000 2.593) 6.748 1.221 ( 5.746 -0.000 0.944) 5.823 1.309 ( 1.208 -0.000 0.101) 1.212 1.331 ( 0.584 -0.000 1.771) 1.865 1.353 ( 3.303 -0.000 3.236) 4.624 1.368 ( -1.140 0.000 1.047) 1.548 1.516 ( -2.086 0.000 1.517) 2.579 1.524 ( -1.342 0.000 0.166) 1.352 1.545 ( 4.558 -0.000 2.111) 5.023 1.645 ( -4.102 0.000 1.468) 4.357 1.785 ( -2.936 0.000 3.268) 4.393 1.890 ( 11.243 -0.000 4.427) 12.083 1.969 ( 4.651 -0.000 -3.052) 5.563 2.047 ( 6.905 -0.000 -0.101) 6.906 2.048 ( 1.926 -0.000 -0.408) 1.969 2.387 ( 1.307 -0.000 -12.622) 12.689 2.620 ( -3.118 0.000 2.034) 3.723 2.726 ( -0.398 0.000 -0.390) 0.557 2.788 ( 0.888 -0.000 0.046) 0.889 2.902 ( 4.498 -0.000 -3.132) 5.481 3.050 ( 1.059 -0.000 0.853) 1.359 3.130 ( -0.889 0.000 -2.809) 2.946 3.274 ( 0.425 -0.000 3.624) 3.649 3.316 ( -0.702 0.000 3.716) 3.782 3.574 ( -0.104 0.000 3.641) 3.643 3.632 ( -3.667 0.000 -0.263) 3.677 3.712 ( 3.690 -0.000 0.741) 3.764 3.733 ( 2.911 -0.000 -0.196) 2.918 4.152 ( -2.069 0.000 3.830) 4.353 4.237 ( 1.100 -0.000 2.242) 2.498 4.424 ( -5.561 0.000 -4.425) 7.107 4.458 ( -0.259 0.000 -5.253) 5.260 4.889 ( -1.871 0.000 3.823) 4.256 5.006 ( 0.434 -0.000 -1.026) 1.114 ======================= 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| 0.978 ( -1.015 0.330 0.242) 1.095 1.019 ( -1.710 -0.111 -1.082) 2.026 1.163 ( -0.674 1.947 4.863) 5.281 1.254 ( -0.720 0.618 1.732) 1.975 1.304 ( -0.498 0.094 0.573) 0.765 1.345 ( -0.078 0.692 0.395) 0.801 1.377 ( 0.143 -0.277 0.588) 0.665 1.439 ( 3.197 -0.438 1.333) 3.491 1.486 ( 1.695 0.591 3.960) 4.348 1.518 ( 1.102 -0.589 0.689) 1.427 1.618 ( 1.555 -0.994 1.387) 2.309 1.660 ( 6.255 -0.031 0.669) 6.290 1.709 ( -5.074 -0.350 1.814) 5.400 1.978 ( -0.741 -0.547 1.279) 1.576 2.016 ( 0.992 -0.288 -3.422) 3.574 2.132 ( 6.176 -0.219 1.676) 6.403 2.136 ( 2.618 0.054 0.541) 2.674 2.401 ( -0.109 0.082 -12.883) 12.883 2.556 ( -3.022 0.042 1.772) 3.504 2.657 ( -3.488 -0.087 -2.095) 4.069 2.865 ( 4.356 0.057 3.917) 5.859 2.964 ( 1.823 -0.017 0.242) 1.839 3.102 ( 3.417 0.066 -2.866) 4.460 3.132 ( 0.631 0.075 -2.765) 2.837 3.297 ( 1.526 -0.030 3.220) 3.563 3.335 ( 3.014 0.004 4.750) 5.626 3.541 ( -5.784 0.083 0.927) 5.858 3.557 ( -1.529 0.018 2.563) 2.985 3.780 ( 3.161 -0.002 0.330) 3.178 3.792 ( 2.977 0.034 -0.210) 2.985 4.112 ( -2.153 0.011 3.430) 4.050 4.243 ( -0.242 0.045 2.412) 2.425 4.340 ( -3.302 -0.020 -4.059) 5.233 4.445 ( -0.890 0.227 -5.394) 5.472 4.862 ( -1.022 0.049 4.114) 4.239 5.009 ( -0.099 0.141 -1.842) 1.850 ======================= 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| 0.965 ( 0.134 0.780 0.953) 1.239 0.997 ( 0.056 -1.586 -0.242) 1.605 1.088 ( -4.374 3.480 4.921) 7.447 1.232 ( -2.149 -2.623 2.628) 4.290 1.271 ( -4.669 0.524 -1.446) 4.916 1.314 ( -0.204 1.539 0.012) 1.552 1.379 ( -0.219 -2.614 0.344) 2.645 1.456 ( 1.071 0.025 1.090) 1.528 1.568 ( 3.566 -0.539 -1.101) 3.770 1.587 ( 1.600 -0.177 10.819) 10.938 1.595 ( -2.204 0.528 -5.079) 5.562 1.667 ( 1.146 1.451 2.077) 2.781 1.730 ( 0.673 -0.986 -0.248) 1.219 1.979 ( 1.997 1.231 1.027) 2.561 2.034 ( 1.259 -1.096 -2.089) 2.674 2.154 ( -0.396 -0.102 1.742) 1.790 2.205 ( 1.420 0.759 0.107) 1.614 2.388 ( -0.837 -0.416 -13.386) 13.419 2.525 ( -0.148 -0.037 1.570) 1.577 2.632 ( 0.579 0.048 -2.457) 2.525 2.906 ( -0.300 -0.012 3.846) 3.858 2.980 ( 0.067 0.010 0.933) 0.936 3.133 ( -0.364 -0.008 -3.348) 3.368 3.136 ( -0.384 -0.000 -2.345) 2.376 3.317 ( 0.111 -0.005 2.911) 2.913 3.416 ( -0.353 0.005 7.335) 7.344 3.435 ( 0.137 -0.002 -1.453) 1.460 3.536 ( -0.004 0.004 2.207) 2.207 3.814 ( 0.086 0.007 -0.021) 0.088 3.824 ( -0.094 0.001 -0.409) 0.420 4.086 ( -0.068 -0.002 3.430) 3.431 4.237 ( -0.195 -0.030 2.328) 2.336 4.308 ( 0.066 0.027 -3.910) 3.910 4.428 ( -0.824 0.006 -5.043) 5.110 4.851 ( -0.139 0.001 3.849) 3.852 5.002 ( -0.515 0.001 -2.186) 2.246 ======================= 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| 0.955 ( -3.119 -1.894 4.724) 5.969 0.992 ( -1.614 1.441 2.428) 3.252 1.058 ( 3.145 -0.843 -0.935) 3.387 1.167 ( -5.135 -3.539 1.474) 6.408 1.218 ( -0.895 -1.579 -2.427) 3.030 1.285 ( -3.281 -1.225 -1.368) 3.760 1.402 ( 1.841 0.265 -0.417) 1.906 1.458 ( -7.212 0.050 5.080) 8.822 1.478 ( 0.278 0.161 1.044) 1.092 1.600 ( -0.997 1.785 -1.172) 2.357 1.631 ( -1.669 1.963 2.904) 3.883 1.699 ( 4.575 0.108 2.709) 5.318 1.747 ( 1.789 -0.946 -1.745) 2.672 2.022 ( 2.691 2.159 0.651) 3.511 2.066 ( 0.750 0.019 -0.229) 0.784 2.125 ( -3.220 -0.314 2.085) 3.849 2.181 ( -3.116 1.750 -0.880) 3.680 2.382 ( -0.204 -0.704 -13.228) 13.249 2.551 ( 2.773 -0.119 1.466) 3.139 2.667 ( 3.098 0.212 -3.201) 4.460 2.859 ( -4.260 -0.132 3.532) 5.535 2.966 ( -1.805 0.030 -0.316) 1.833 3.094 ( -3.319 -0.175 -2.800) 4.346 3.122 ( -0.733 -0.210 -2.491) 2.605 3.300 ( -1.406 0.065 3.293) 3.581 3.334 ( -2.972 -0.026 4.917) 5.745 3.531 ( 4.843 -0.230 0.884) 4.929 3.555 ( 1.267 -0.040 2.278) 2.607 3.781 ( -3.256 0.064 0.082) 3.258 3.787 ( -3.341 -0.128 -0.173) 3.348 4.110 ( 2.145 -0.038 3.379) 4.002 4.235 ( -0.181 -0.192 1.953) 1.970 4.344 ( 3.709 0.139 -3.893) 5.379 4.416 ( -0.609 -0.683 -4.322) 4.418 4.857 ( 0.846 -0.067 3.198) 3.309 4.991 ( -0.779 -0.409 -1.992) 2.178 ======================= 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| 0.869 ( -7.275 -4.818 4.250) 9.706 0.953 ( -2.820 0.528 1.253) 3.131 1.088 ( -2.859 -4.737 0.666) 5.573 1.117 ( -2.512 0.855 -1.672) 3.136 1.223 ( -2.407 -3.085 -2.214) 4.496 1.248 ( 2.212 -3.663 -2.443) 4.927 1.326 ( -6.290 -0.311 8.183) 10.325 1.423 ( -1.321 1.496 0.772) 2.139 1.460 ( 0.701 0.691 1.080) 1.461 1.527 ( -4.748 1.899 -0.299) 5.122 1.621 ( 1.739 2.632 1.102) 3.341 1.767 ( 2.058 0.661 1.497) 2.629 1.788 ( 1.372 -0.693 0.127) 1.543 2.004 ( -7.172 2.914 1.931) 7.978 2.023 ( -8.042 -0.805 1.236) 8.176 2.040 ( -0.966 2.284 -1.201) 2.755 2.094 ( -4.210 1.546 -0.528) 4.516 2.384 ( 0.180 -0.024 -12.719) 12.720 2.615 ( 3.346 -0.161 1.700) 3.756 2.721 ( 0.377 -0.175 -0.620) 0.747 2.795 ( -0.246 0.181 -0.409) 0.511 2.905 ( -4.163 0.073 -3.431) 5.395 3.051 ( -0.666 0.035 0.890) 1.112 3.125 ( 1.119 -0.150 -2.703) 2.929 3.280 ( -0.295 0.158 3.671) 3.687 3.316 ( 0.848 0.000 3.900) 3.991 3.566 ( -0.277 -0.238 3.207) 3.227 3.606 ( 2.910 -0.785 -0.162) 3.019 3.708 ( -4.095 -0.073 0.481) 4.123 3.718 ( -3.877 -0.536 0.144) 3.916 4.151 ( 2.007 -0.048 3.682) 4.194 4.224 ( -1.398 -0.422 1.794) 2.313 4.402 ( -0.583 -1.123 -3.069) 3.320 4.443 ( 5.716 -0.030 -4.614) 7.345 4.884 ( 1.918 -0.037 2.375) 3.053 4.978 ( -0.867 -0.906 -1.163) 1.711 ======================= 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| 0.731 ( -9.530 -3.803 4.628) 11.256 0.881 ( -5.121 1.396 1.786) 5.600 0.994 ( -8.006 -2.600 -4.736) 9.658 1.039 ( -4.430 -0.317 -0.691) 4.495 1.226 ( -3.162 -5.481 9.338) 11.281 1.244 ( -2.024 -1.870 2.549) 3.754 1.301 ( 0.885 -4.897 -1.243) 5.129 1.390 ( -0.803 2.265 -0.132) 2.406 1.419 ( -2.837 1.956 1.044) 3.601 1.512 ( 3.077 1.658 -1.051) 3.650 1.618 ( -2.416 1.644 1.375) 3.229 1.724 ( -6.276 0.739 -0.923) 6.387 1.791 ( -4.292 0.796 2.813) 5.193 1.820 ( -12.723 0.046 0.227) 12.726 1.846 ( -2.801 0.792 1.893) 3.472 1.975 ( -4.342 3.168 0.872) 5.445 2.005 ( -4.793 1.102 -1.308) 5.089 2.387 ( 0.375 0.930 -12.875) 12.914 2.650 ( -0.078 0.060 1.848) 1.851 2.690 ( -1.824 0.401 1.900) 2.664 2.807 ( -1.037 0.702 -4.461) 4.634 2.840 ( -2.208 0.427 -5.005) 5.487 3.065 ( 1.871 0.037 2.712) 3.295 3.136 ( -1.524 -0.128 -1.358) 2.045 3.327 ( 6.452 0.147 2.257) 6.837 3.361 ( 3.852 0.177 2.286) 4.483 3.551 ( -1.255 -0.380 4.804) 4.980 3.613 ( -4.517 -2.300 1.113) 5.189 3.657 ( -1.726 -0.350 0.301) 1.786 3.674 ( 1.115 -0.603 -0.741) 1.468 4.179 ( -1.524 -0.485 2.517) 2.982 4.186 ( -0.860 -0.585 2.808) 2.994 4.385 ( -1.827 -2.140 -0.974) 2.978 4.566 ( 6.999 0.726 -6.089) 9.305 4.929 ( 2.859 0.058 1.824) 3.392 4.972 ( -0.094 -1.071 0.272) 1.109 ======================= 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 ( -8.658 0.734 5.691) 10.387 0.729 ( -8.872 3.999 5.098) 10.986 0.859 ( -7.495 -1.661 -4.532) 8.915 0.976 ( -2.179 0.017 -2.510) 3.324 1.146 ( -9.697 -2.426 12.155) 15.737 1.203 ( -3.406 -1.587 4.702) 6.019 1.303 ( -3.252 -1.167 0.800) 3.546 1.337 ( -1.472 -0.778 -1.154) 2.026 1.420 ( 0.287 0.740 -3.078) 3.178 1.506 ( -4.763 -1.910 2.209) 5.587 1.553 ( -3.999 -0.099 2.025) 4.484 1.582 ( -4.598 -0.227 -3.216) 5.616 1.639 ( -4.108 -0.600 -0.450) 4.176 1.679 ( -5.808 0.306 -1.276) 5.955 1.830 ( -1.565 0.406 3.171) 3.560 1.873 ( -4.352 2.324 0.028) 4.934 1.925 ( -1.650 2.000 1.468) 2.979 2.395 ( 1.320 1.504 -13.632) 13.778 2.616 ( -3.002 0.276 1.390) 3.319 2.652 ( -2.273 0.771 0.719) 2.505 2.738 ( -5.388 1.171 -3.862) 6.732 2.800 ( -2.645 0.759 -7.100) 7.615 3.069 ( -4.914 -0.247 1.423) 5.122 3.102 ( 1.310 -0.420 1.035) 1.722 3.442 ( 4.205 -0.400 1.888) 4.626 3.469 ( 5.178 -0.377 1.850) 5.511 3.527 ( -2.002 -2.193 4.931) 5.756 3.558 ( 0.739 -2.120 3.750) 4.371 3.649 ( 1.225 -0.212 0.569) 1.368 3.710 ( 1.878 0.032 -1.688) 2.525 4.102 ( -5.314 -0.651 2.026) 5.724 4.180 ( -2.919 -2.856 0.580) 4.124 4.365 ( -0.868 -1.317 3.060) 3.442 4.679 ( 5.111 0.996 -8.288) 9.788 4.982 ( 2.535 -0.450 2.891) 3.871 4.999 ( 2.973 0.210 0.906) 3.115 ======================= 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| 0.426 ( -3.362 6.949 6.635) 10.179 0.547 ( -6.919 6.333 9.196) 13.135 0.735 ( -5.935 0.963 -4.714) 7.640 0.881 ( -12.703 2.975 15.196) 20.028 0.953 ( -2.021 2.086 -5.090) 5.861 1.165 ( -1.643 -1.743 3.921) 4.595 1.248 ( -2.799 0.142 3.311) 4.337 1.290 ( -5.837 -2.187 0.071) 6.233 1.350 ( -3.367 -2.815 -1.819) 4.751 1.484 ( 0.113 -3.176 0.477) 3.214 1.510 ( -1.424 -2.883 -0.232) 3.224 1.534 ( -1.557 -2.226 0.695) 2.804 1.588 ( -2.793 1.155 -1.008) 3.187 1.640 ( 1.125 0.715 -2.900) 3.192 1.787 ( -1.355 1.138 -0.380) 1.810 1.817 ( -0.975 0.301 -1.463) 1.784 1.928 ( 2.263 1.631 4.274) 5.104 2.421 ( 2.043 1.425 -14.725) 14.934 2.556 ( -2.717 0.217 0.766) 2.831 2.596 ( -3.099 0.466 0.132) 3.137 2.620 ( -5.758 0.512 -2.665) 6.365 2.700 ( -8.619 0.166 -8.075) 11.812 2.986 ( -3.320 0.019 3.011) 4.482 3.097 ( -2.190 -1.448 -2.456) 3.595 3.489 ( 0.867 -7.696 11.670) 14.006 3.525 ( 2.961 0.825 2.345) 3.866 3.538 ( 1.142 -0.555 4.363) 4.544 3.617 ( 2.141 -0.453 2.781) 3.539 3.731 ( 6.656 -0.458 -0.802) 6.719 3.738 ( 1.388 0.629 -1.821) 2.374 3.996 ( -5.946 -0.447 1.532) 6.156 4.085 ( -9.281 -5.036 -1.439) 10.657 4.370 ( 0.814 0.222 5.834) 5.895 4.739 ( 1.877 0.611 -9.323) 9.530 5.030 ( 2.356 1.326 2.206) 3.489 5.067 ( 3.967 -0.307 1.541) 4.266 ======================= 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| 0.362 ( -0.000 10.717 5.279) 11.947 0.442 ( -0.000 7.788 11.885) 14.210 0.632 ( -0.000 3.915 6.163) 7.302 0.737 ( -0.000 2.722 11.368) 11.689 0.922 ( -0.000 1.792 -8.629) 8.813 1.170 ( 0.000 -2.699 0.221) 2.708 1.200 ( 0.000 -1.092 4.116) 4.258 1.244 ( -0.000 0.344 3.244) 3.263 1.327 ( 0.000 -2.108 -1.710) 2.715 1.507 ( 0.000 -6.356 0.766) 6.402 1.510 ( 0.000 -1.308 0.928) 1.603 1.543 ( 0.000 -1.730 -1.019) 2.008 1.557 ( -0.000 0.505 -0.822) 0.965 1.646 ( -0.000 1.332 -2.890) 3.182 1.777 ( -0.000 1.121 -1.173) 1.623 1.812 ( 0.000 -0.331 -1.926) 1.954 1.967 ( -0.000 1.302 0.352) 1.348 2.442 ( -0.000 1.095 -16.975) 17.010 2.527 ( -0.000 0.124 0.515) 0.530 2.549 ( -0.000 0.167 0.147) 0.222 2.550 ( -0.000 0.120 0.382) 0.400 2.565 ( -0.000 0.071 -0.599) 0.603 2.954 ( -0.000 0.264 3.172) 3.183 3.075 ( 0.000 -1.618 -2.642) 3.098 3.538 ( 0.000 -2.081 4.732) 5.169 3.548 ( -0.000 0.652 2.236) 2.329 3.577 ( 0.000 -5.748 9.296) 10.929 3.663 ( 0.000 -6.114 7.855) 9.954 3.745 ( -0.000 0.722 -1.973) 2.101 3.856 ( 0.000 -3.177 -0.578) 3.229 3.918 ( -0.000 0.123 0.373) 0.393 3.937 ( -0.000 0.121 -0.323) 0.345 4.378 ( -0.000 0.424 6.064) 6.078 4.753 ( -0.000 0.507 -9.461) 9.475 5.045 ( -0.000 1.857 2.144) 2.836 5.119 ( 0.000 -0.995 0.023) 0.996 ======================= 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| 0.976 ( -1.910 0.000 0.332) 1.938 0.981 ( 1.981 -0.000 -0.335) 2.009 1.111 ( -4.952 0.000 6.426) 8.112 1.212 ( -3.674 0.000 2.647) 4.528 1.276 ( -3.550 0.000 -1.327) 3.790 1.327 ( -1.981 0.000 -1.547) 2.513 1.360 ( 1.042 -0.000 0.535) 1.171 1.456 ( 1.155 -0.000 1.360) 1.784 1.564 ( 3.847 -0.000 -1.095) 4.000 1.586 ( 2.473 -0.000 11.012) 11.286 1.598 ( -3.265 0.000 -5.018) 5.987 1.678 ( 2.766 -0.000 1.292) 3.053 1.722 ( -0.485 0.000 0.645) 0.807 1.988 ( 2.885 -0.000 1.253) 3.145 2.027 ( 0.986 -0.000 -2.676) 2.852 2.154 ( -0.467 0.000 1.583) 1.650 2.210 ( 1.701 -0.000 0.567) 1.793 2.386 ( -1.007 0.000 -13.526) 13.564 2.524 ( -0.170 0.000 1.572) 1.581 2.633 ( 0.667 -0.000 -2.489) 2.577 2.906 ( -0.346 0.000 3.844) 3.860 2.980 ( 0.077 -0.000 0.931) 0.934 3.133 ( -0.420 0.000 -3.349) 3.376 3.136 ( -0.443 0.000 -2.341) 2.382 3.317 ( 0.128 -0.000 2.909) 2.912 3.416 ( -0.407 0.000 7.335) 7.346 3.435 ( 0.157 -0.000 -1.454) 1.463 3.536 ( -0.005 0.000 2.208) 2.208 3.814 ( 0.099 -0.000 -0.023) 0.102 3.824 ( -0.109 0.000 -0.409) 0.423 4.086 ( -0.079 0.000 3.430) 3.431 4.237 ( -0.225 0.000 2.316) 2.326 4.308 ( 0.076 -0.000 -3.897) 3.897 4.428 ( -0.951 0.000 -5.043) 5.132 4.851 ( -0.161 0.000 3.849) 3.853 5.002 ( -0.595 0.000 -2.186) 2.265 ======================= 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| 0.942 ( -3.617 -0.689 4.659) 5.938 1.007 ( -3.750 1.091 3.660) 5.352 1.051 ( 4.023 -0.385 -1.012) 4.166 1.136 ( -4.215 -1.997 1.264) 4.833 1.212 ( -2.085 -0.066 -2.484) 3.244 1.275 ( -3.977 -0.681 -2.923) 4.983 1.404 ( 2.752 0.079 -0.661) 2.831 1.458 ( -7.327 0.007 5.299) 9.042 1.479 ( 0.370 0.126 1.324) 1.380 1.603 ( -1.126 -0.102 -0.571) 1.267 1.660 ( -0.946 2.412 2.652) 3.708 1.702 ( 3.877 0.542 2.172) 4.477 1.730 ( 2.540 -1.959 -1.367) 3.487 2.044 ( 2.414 1.973 0.424) 3.147 2.060 ( 1.441 -1.097 -0.345) 1.844 2.122 ( -3.195 -0.155 1.945) 3.744 2.195 ( -3.013 0.740 -0.442) 3.134 2.376 ( -0.034 -0.315 -13.475) 13.479 2.550 ( 2.753 -0.044 1.425) 3.101 2.669 ( 2.997 0.076 -3.365) 4.507 2.858 ( -4.226 -0.047 3.468) 5.467 2.966 ( -1.816 0.010 -0.412) 1.862 3.093 ( -3.295 -0.064 -2.780) 4.312 3.121 ( -0.749 -0.077 -2.450) 2.563 3.301 ( -1.387 0.023 3.300) 3.580 3.334 ( -2.971 -0.010 4.945) 5.769 3.529 ( 4.701 -0.084 0.876) 4.783 3.554 ( 1.226 -0.014 2.235) 2.549 3.781 ( -3.227 0.038 0.039) 3.228 3.786 ( -3.447 -0.060 -0.159) 3.451 4.110 ( 2.142 -0.014 3.367) 3.991 4.234 ( -0.241 -0.073 1.875) 1.892 4.345 ( 3.805 0.057 -3.871) 5.428 4.411 ( -0.896 -0.255 -4.143) 4.246 4.857 ( 0.847 -0.021 3.053) 3.168 4.988 ( -0.928 -0.152 -2.011) 2.220 ======================= 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| 0.830 ( -7.639 -2.777 4.909) 9.496 0.963 ( -2.284 1.579 2.214) 3.551 1.041 ( -3.783 -4.264 0.720) 5.745 1.128 ( -2.448 0.965 -2.216) 3.440 1.201 ( -2.077 -1.271 -3.401) 4.184 1.216 ( 1.608 -2.567 -2.860) 4.166 1.324 ( -6.441 -0.113 8.193) 10.422 1.439 ( -1.010 1.539 0.785) 2.001 1.461 ( 0.180 -0.416 0.801) 0.920 1.541 ( -3.864 0.918 0.105) 3.973 1.647 ( 1.179 2.316 0.423) 2.633 1.771 ( 2.421 0.220 2.670) 3.611 1.779 ( 1.063 -0.948 -1.032) 1.759 2.014 ( -8.578 -0.516 1.479) 8.720 2.028 ( -5.904 1.511 1.337) 6.239 2.057 ( -0.927 1.208 -1.072) 1.862 2.107 ( -4.720 1.031 -0.480) 4.855 2.384 ( 0.627 0.013 -12.707) 12.723 2.614 ( 3.382 -0.095 1.614) 3.749 2.720 ( 0.444 -0.110 -0.716) 0.850 2.796 ( -0.168 0.099 -0.474) 0.512 2.906 ( -4.071 0.037 -3.491) 5.363 3.051 ( -0.575 0.022 0.902) 1.069 3.124 ( 1.182 -0.085 -2.691) 2.940 3.281 ( -0.255 0.091 3.678) 3.688 3.316 ( 0.889 -0.002 3.945) 4.044 3.564 ( -0.360 -0.132 3.105) 3.129 3.600 ( 2.700 -0.454 -0.128) 2.741 3.708 ( -4.286 0.064 0.404) 4.305 3.713 ( -4.058 -0.427 0.254) 4.088 4.151 ( 1.981 -0.032 3.633) 4.138 4.221 ( -1.475 -0.252 1.682) 2.251 4.393 ( -1.288 -0.698 -2.648) 3.026 4.443 ( 6.273 0.031 -4.549) 7.749 4.884 ( 2.003 0.024 1.997) 2.829 4.971 ( -1.023 -0.552 -1.166) 1.646 ======================= 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| 0.702 ( -7.359 -2.153 4.089) 8.689 0.897 ( -3.901 1.753 1.528) 4.541 0.971 ( -7.261 -1.854 -4.065) 8.525 1.027 ( -4.792 -2.170 0.194) 5.264 1.175 ( -3.967 -3.490 6.551) 8.416 1.238 ( -2.076 -0.809 4.233) 4.783 1.259 ( -0.073 -3.050 -0.399) 3.076 1.411 ( -0.085 1.806 -0.102) 1.811 1.433 ( -2.441 0.802 0.575) 2.633 1.527 ( 2.325 1.225 -1.648) 3.102 1.637 ( -2.781 1.827 0.677) 3.396 1.727 ( -6.196 -0.050 -1.343) 6.340 1.795 ( -5.589 0.186 3.329) 6.508 1.816 ( -9.207 -0.756 1.106) 9.304 1.858 ( -6.547 1.249 1.049) 6.747 2.003 ( -4.967 2.207 0.931) 5.515 2.015 ( -4.024 0.826 -1.393) 4.337 2.395 ( 0.721 0.697 -12.701) 12.740 2.650 ( 0.056 0.026 1.844) 1.845 2.694 ( -1.563 0.300 1.956) 2.521 2.814 ( -0.508 0.603 -4.481) 4.550 2.844 ( -2.100 0.250 -4.782) 5.229 3.066 ( 1.766 0.028 2.721) 3.244 3.135 ( -1.546 -0.087 -1.390) 2.081 3.328 ( 6.405 0.124 2.250) 6.790 3.362 ( 3.913 0.112 2.254) 4.517 3.547 ( -1.223 -0.243 4.746) 4.907 3.591 ( -5.773 -1.897 1.777) 6.332 3.654 ( -1.823 -0.220 0.360) 1.871 3.669 ( 1.470 -0.422 -0.795) 1.723 4.175 ( -2.188 -0.308 2.197) 3.116 4.180 ( -0.787 -0.551 2.711) 2.876 4.367 ( -1.751 -1.384 0.049) 2.232 4.572 ( 7.182 0.463 -6.127) 9.452 4.931 ( 2.945 0.274 1.270) 3.219 4.962 ( 0.005 -0.968 0.394) 1.046 ======================= 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| 0.582 ( -4.865 2.771 3.943) 6.848 0.771 ( -7.875 4.276 4.824) 10.177 0.842 ( -6.275 -1.769 -4.384) 7.856 0.974 ( -2.143 -0.455 0.759) 2.318 1.102 ( -7.171 -5.726 9.498) 13.207 1.194 ( -2.309 -0.240 5.880) 6.321 1.269 ( -1.554 -4.205 -1.260) 4.657 1.358 ( -3.281 3.280 0.641) 4.683 1.434 ( -1.145 1.871 -2.601) 3.402 1.489 ( -6.417 -1.389 1.425) 6.719 1.546 ( -8.186 -1.497 0.968) 8.378 1.586 ( -1.752 1.058 -1.843) 2.754 1.625 ( -5.588 -1.711 -0.271) 5.850 1.689 ( -5.320 1.158 -1.662) 5.693 1.833 ( -1.299 0.165 3.620) 3.849 1.896 ( -4.382 2.073 0.721) 4.901 1.940 ( -2.489 0.985 0.717) 2.771 2.409 ( 1.450 1.273 -13.344) 13.482 2.618 ( -2.964 0.223 1.458) 3.311 2.660 ( -2.216 0.699 0.916) 2.498 2.751 ( -5.400 1.315 -3.861) 6.768 2.806 ( -2.720 0.455 -6.473) 7.036 3.067 ( -4.887 -0.153 1.273) 5.052 3.098 ( 0.891 -0.395 0.828) 1.279 3.430 ( -0.015 -2.067 3.398) 3.978 3.468 ( 4.304 0.207 2.968) 5.232 3.503 ( 0.688 -2.118 3.767) 4.376 3.545 ( 1.798 -0.707 4.569) 4.961 3.647 ( 1.188 -0.259 0.603) 1.357 3.711 ( 2.233 0.044 -1.715) 2.816 4.095 ( -5.284 -0.560 1.839) 5.623 4.154 ( -4.318 -2.307 0.566) 4.928 4.355 ( 0.189 -0.648 4.318) 4.370 4.687 ( 4.941 0.659 -8.410) 9.777 4.978 ( 2.785 -0.318 2.929) 4.054 5.001 ( 3.423 0.210 0.534) 3.471 ======================= 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| 0.506 ( -0.112 8.710 3.941) 9.560 0.610 ( -5.646 6.021 8.313) 11.715 0.743 ( -4.655 0.640 -2.883) 5.513 0.898 ( -9.421 0.223 11.830) 15.124 0.977 ( -2.515 2.328 -0.782) 3.515 1.152 ( -2.466 -0.892 3.863) 4.669 1.238 ( -3.651 -2.239 0.458) 4.307 1.277 ( -4.146 -0.130 3.218) 5.250 1.322 ( -3.747 -2.510 -1.251) 4.680 1.446 ( -4.275 -4.097 0.275) 5.927 1.488 ( 0.218 -1.411 -0.091) 1.431 1.517 ( -0.884 -1.310 1.337) 2.070 1.598 ( -3.280 1.015 -1.416) 3.714 1.645 ( 1.850 0.185 -3.948) 4.364 1.790 ( -2.096 -0.328 0.418) 2.162 1.827 ( -1.500 1.606 -1.987) 2.963 1.939 ( 1.981 0.559 4.529) 4.975 2.435 ( 1.879 1.418 -14.164) 14.358 2.558 ( -2.786 0.211 0.791) 2.904 2.601 ( -3.362 0.504 0.196) 3.405 2.626 ( -6.218 0.658 -2.477) 6.725 2.700 ( -9.210 -0.196 -7.000) 11.570 2.987 ( -3.036 0.152 2.934) 4.225 3.082 ( -2.683 -1.568 -2.153) 3.781 3.414 ( -0.243 -6.733 15.856) 17.228 3.533 ( 3.018 0.847 2.523) 4.024 3.536 ( 1.167 -0.092 4.081) 4.246 3.614 ( 2.118 -0.280 2.505) 3.292 3.723 ( 6.222 -0.978 -0.860) 6.357 3.744 ( 1.458 0.593 -1.946) 2.503 3.992 ( -5.704 -0.395 1.332) 5.871 4.045 ( -8.116 -3.076 -0.349) 8.686 4.373 ( 1.143 0.287 6.183) 6.294 4.743 ( 1.540 0.239 -8.992) 9.126 5.043 ( 3.131 1.125 1.892) 3.827 5.066 ( 3.632 -0.011 1.275) 3.850 ======================= 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| 0.469 ( -0.000 10.506 4.226) 11.324 0.524 ( -0.000 8.271 9.679) 12.732 0.666 ( -0.000 2.786 -1.341) 3.091 0.772 ( -0.000 4.110 17.754) 18.224 0.943 ( -0.000 2.286 -7.585) 7.922 1.143 ( 0.000 -2.600 0.546) 2.657 1.187 ( 0.000 -1.427 3.452) 3.735 1.247 ( -0.000 0.223 5.927) 5.931 1.303 ( 0.000 -2.709 -1.710) 3.203 1.439 ( 0.000 -6.914 0.721) 6.952 1.495 ( 0.000 -1.472 1.269) 1.944 1.528 ( 0.000 -1.215 -0.625) 1.367 1.562 ( -0.000 0.447 -1.173) 1.255 1.659 ( -0.000 1.075 -4.038) 4.179 1.775 ( 0.000 -0.814 -0.283) 0.862 1.818 ( -0.000 0.768 -3.370) 3.456 1.975 ( -0.000 0.326 1.121) 1.167 2.454 ( -0.000 1.188 -16.018) 16.062 2.528 ( -0.000 0.147 0.483) 0.505 2.551 ( -0.000 0.181 0.186) 0.260 2.552 ( -0.000 0.152 0.298) 0.334 2.566 ( -0.000 0.080 -0.610) 0.616 2.957 ( -0.000 0.424 3.227) 3.254 3.058 ( 0.000 -1.718 -1.711) 2.425 3.466 ( 0.000 -8.824 18.285) 20.303 3.550 ( 0.000 -0.241 4.547) 4.554 3.558 ( -0.000 0.798 2.651) 2.768 3.636 ( 0.000 -0.918 3.470) 3.589 3.753 ( -0.000 0.815 -2.110) 2.262 3.826 ( 0.000 -2.874 -0.756) 2.971 3.919 ( -0.000 0.142 0.378) 0.404 3.939 ( -0.000 0.139 -0.317) 0.346 4.383 ( -0.000 0.476 6.315) 6.333 4.755 ( -0.000 0.065 -8.933) 8.934 5.063 ( -0.000 1.801 1.367) 2.261 5.111 ( 0.000 -0.493 0.550) 0.739 ======================= 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| 0.816 ( -7.753 0.000 5.149) 9.307 0.977 ( -1.057 0.000 3.761) 3.906 1.014 ( -5.103 0.000 -0.566) 5.134 1.133 ( -3.092 0.000 -2.302) 3.855 1.198 ( -0.670 0.000 -3.685) 3.746 1.199 ( 0.687 -0.000 -3.164) 3.238 1.324 ( -6.455 0.000 8.187) 10.425 1.452 ( -2.780 0.000 3.691) 4.621 1.453 ( 1.833 -0.000 -2.185) 2.852 1.546 ( -3.453 0.000 0.218) 3.460 1.660 ( 0.761 -0.000 0.214) 0.791 1.772 ( 2.976 -0.000 4.024) 5.005 1.773 ( 0.738 -0.000 -2.358) 2.471 2.011 ( -8.583 0.000 1.594) 8.729 2.036 ( -5.602 0.000 1.110) 5.711 2.063 ( -1.175 0.000 -1.097) 1.607 2.113 ( -4.765 0.000 -0.441) 4.785 2.384 ( 0.799 -0.000 -12.698) 12.723 2.613 ( 3.394 -0.000 1.583) 3.745 2.719 ( 0.474 -0.000 -0.755) 0.892 2.797 ( -0.146 0.000 -0.493) 0.514 2.906 ( -4.036 0.000 -3.512) 5.350 3.051 ( -0.542 0.000 0.906) 1.055 3.124 ( 1.206 -0.000 -2.688) 2.946 3.281 ( -0.239 0.000 3.680) 3.688 3.316 ( 0.904 -0.000 3.962) 4.064 3.563 ( -0.389 0.000 3.068) 3.093 3.597 ( 2.620 -0.000 -0.114) 2.622 3.709 ( -4.590 0.000 0.320) 4.601 3.711 ( -3.893 0.000 0.351) 3.909 4.151 ( 1.971 -0.000 3.614) 4.116 4.219 ( -1.504 0.000 1.641) 2.225 4.389 ( -1.480 0.000 -2.493) 2.899 4.443 ( 6.415 -0.000 -4.527) 7.851 4.884 ( 2.046 -0.000 1.855) 2.762 4.968 ( -1.090 0.000 -1.162) 1.593 ======================= 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| 0.688 ( -5.764 -0.648 3.541) 6.795 0.913 ( -4.562 1.196 -0.679) 4.765 0.958 ( -2.804 -0.558 1.105) 3.065 1.002 ( -7.666 -1.966 -1.811) 8.118 1.157 ( -5.504 -0.611 7.575) 9.384 1.222 ( 0.509 -1.385 -2.119) 2.582 1.247 ( -2.380 -0.122 4.776) 5.338 1.425 ( 0.390 1.042 0.704) 1.317 1.436 ( -2.267 -0.209 -0.662) 2.371 1.536 ( 1.860 0.452 -1.907) 2.702 1.651 ( -2.993 0.863 0.232) 3.124 1.725 ( -6.347 -0.201 -1.314) 6.485 1.798 ( -9.167 0.484 2.420) 9.494 1.807 ( -4.260 -0.805 2.706) 5.111 1.867 ( -8.479 0.497 0.484) 8.507 2.018 ( -5.524 0.792 1.029) 5.675 2.021 ( -3.467 0.295 -1.468) 3.776 2.400 ( 0.903 0.258 -12.591) 12.626 2.651 ( 0.131 0.006 1.835) 1.840 2.696 ( -1.410 0.111 1.982) 2.435 2.819 ( -0.073 0.249 -4.536) 4.544 2.845 ( -2.131 0.070 -4.641) 5.108 3.066 ( 1.706 0.011 2.727) 3.216 3.135 ( -1.556 -0.030 -1.408) 2.099 3.329 ( 6.401 0.050 2.238) 6.781 3.363 ( 3.919 0.036 2.222) 4.505 3.546 ( -1.162 -0.075 4.716) 4.857 3.578 ( -6.575 -0.741 2.262) 6.992 3.652 ( -1.951 -0.071 0.410) 1.995 3.666 ( 1.727 -0.159 -0.886) 1.947 4.173 ( -3.059 -0.050 1.845) 3.573 4.176 ( -0.283 -0.281 2.809) 2.837 4.358 ( -1.628 -0.471 0.610) 1.801 4.575 ( 7.277 0.159 -6.136) 9.519 4.934 ( 3.221 0.235 0.819) 3.332 4.954 ( -0.160 -0.480 0.607) 0.791 ======================= 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 ( -1.749 2.688 1.602) 3.584 0.811 ( -8.217 3.180 2.334) 9.114 0.827 ( -4.723 -0.772 -1.699) 5.079 0.966 ( -0.876 -1.144 2.905) 3.243 1.048 ( -6.961 -4.467 9.945) 12.935 1.196 ( -2.108 0.557 5.672) 6.077 1.231 ( -1.241 -3.088 -1.387) 3.605 1.387 ( -2.525 2.175 -0.362) 3.353 1.453 ( -0.389 1.747 -1.501) 2.336 1.481 ( -9.241 -0.044 0.398) 9.249 1.525 ( -9.871 -2.513 0.221) 10.188 1.598 ( -0.252 0.887 -1.803) 2.025 1.611 ( -7.312 -0.865 0.826) 7.409 1.698 ( -5.297 0.712 -1.869) 5.662 1.834 ( -1.350 0.009 3.779) 4.013 1.914 ( -3.684 1.449 2.088) 4.475 1.945 ( -3.716 0.079 -0.467) 3.746 2.419 ( 1.541 0.725 -13.121) 13.231 2.620 ( -2.932 0.121 1.500) 3.295 2.665 ( -2.155 0.419 1.043) 2.430 2.763 ( -5.408 0.993 -4.026) 6.815 2.808 ( -2.830 0.083 -5.963) 6.601 3.066 ( -4.830 -0.055 1.150) 4.966 3.094 ( 0.533 -0.247 0.646) 0.873 3.407 ( -4.421 -1.964 5.883) 7.616 3.472 ( 4.009 0.451 3.534) 5.363 3.488 ( 4.719 -1.034 2.211) 5.313 3.541 ( 1.626 -0.283 4.934) 5.202 3.644 ( 1.134 -0.169 0.633) 1.309 3.711 ( 2.480 0.028 -1.775) 3.050 4.091 ( -5.254 -0.319 1.712) 5.535 4.136 ( -4.946 -1.236 0.605) 5.134 4.351 ( 0.798 -0.251 4.929) 4.999 4.692 ( 4.783 0.319 -8.435) 9.702 4.976 ( 2.956 -0.157 2.951) 4.180 5.003 ( 3.772 0.132 0.313) 3.787 ======================= 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| 0.592 ( 1.930 8.088 0.735) 8.347 0.662 ( -4.909 4.210 5.740) 8.647 0.750 ( -3.684 0.851 0.753) 3.855 0.887 ( -7.655 -2.025 12.737) 14.998 0.993 ( -0.556 0.719 0.719) 1.159 1.148 ( -3.196 0.173 2.858) 4.291 1.210 ( -3.088 -3.073 -0.022) 4.357 1.280 ( -4.953 -0.114 3.770) 6.225 1.308 ( -3.981 0.380 -0.561) 4.038 1.406 ( -6.305 -3.992 0.461) 7.477 1.482 ( -0.045 0.016 0.532) 0.534 1.507 ( -0.519 -0.918 0.908) 1.391 1.607 ( -3.652 0.762 -1.678) 4.091 1.643 ( 1.979 -0.353 -4.339) 4.782 1.784 ( -2.387 -0.695 0.223) 2.496 1.845 ( -2.405 1.900 -1.727) 3.518 1.939 ( 1.921 -0.416 5.102) 5.468 2.448 ( 1.765 1.046 -13.705) 13.858 2.560 ( -2.841 0.150 0.809) 2.958 2.605 ( -3.635 0.412 0.227) 3.665 2.633 ( -6.705 0.660 -2.438) 7.165 2.696 ( -9.690 -0.517 -5.871) 11.341 2.989 ( -2.785 0.217 2.885) 4.016 3.068 ( -2.926 -1.208 -1.520) 3.511 3.360 ( -0.216 -4.101 17.298) 17.779 3.535 ( 1.208 -0.038 4.503) 4.663 3.541 ( 3.085 0.654 2.599) 4.087 3.611 ( 2.249 -0.250 2.435) 3.324 3.713 ( 5.642 -0.889 -0.818) 5.769 3.749 ( 1.578 0.414 -2.053) 2.622 3.988 ( -5.476 -0.251 1.190) 5.609 4.022 ( -7.037 -1.578 -0.008) 7.212 4.375 ( 1.333 0.223 6.420) 6.560 4.744 ( 1.282 0.050 -8.619) 8.714 5.052 ( 3.990 0.660 2.041) 4.530 5.067 ( 3.147 0.203 0.819) 3.258 ======================= 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| 0.568 ( -0.000 9.249 4.030) 10.088 0.601 ( -0.000 6.933 8.160) 10.707 0.688 ( -0.000 1.662 -3.420) 3.802 0.807 ( -0.000 2.231 18.629) 18.762 0.966 ( -0.000 2.290 -6.436) 6.831 1.124 ( 0.000 -0.882 2.462) 2.615 1.172 ( 0.000 -1.420 2.612) 2.973 1.249 ( -0.000 0.187 6.432) 6.435 1.275 ( 0.000 -2.801 -1.683) 3.267 1.374 ( 0.000 -6.010 1.414) 6.174 1.482 ( 0.000 -1.225 1.588) 2.006 1.519 ( 0.000 -0.606 -0.675) 0.907 1.566 ( -0.000 0.294 -1.491) 1.520 1.665 ( -0.000 0.007 -4.711) 4.711 1.767 ( 0.000 -0.683 -0.874) 1.109 1.823 ( -0.000 0.500 -3.183) 3.222 1.974 ( 0.000 -0.431 2.855) 2.887 2.465 ( -0.000 0.976 -15.104) 15.136 2.530 ( -0.000 0.130 0.452) 0.470 2.553 ( -0.000 0.130 0.348) 0.371 2.553 ( -0.000 0.159 0.093) 0.184 2.567 ( -0.000 0.067 -0.622) 0.626 2.962 ( -0.000 0.484 3.317) 3.352 3.043 ( 0.000 -1.279 -0.555) 1.394 3.395 ( 0.000 -5.469 19.444) 20.198 3.549 ( 0.000 -0.064 4.829) 4.829 3.567 ( -0.000 0.855 2.508) 2.649 3.631 ( 0.000 -0.335 2.818) 2.838 3.760 ( -0.000 0.667 -2.180) 2.280 3.800 ( 0.000 -2.402 -0.838) 2.544 3.921 ( -0.000 0.123 0.382) 0.401 3.940 ( -0.000 0.120 -0.311) 0.334 4.388 ( -0.000 0.400 6.546) 6.558 4.755 ( 0.000 -0.118 -8.334) 8.335 5.080 ( -0.000 1.447 0.962) 1.737 5.108 ( 0.000 -0.179 0.852) 0.870 ======================= 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 ( -0.483 0.000 0.374) 0.611 0.817 ( -6.811 0.000 -5.899) 9.010 0.835 ( -6.187 0.000 6.872) 9.247 0.957 ( 0.950 -0.000 2.952) 3.101 1.025 ( -8.064 0.000 11.263) 13.852 1.202 ( -1.885 0.000 6.703) 6.963 1.212 ( -1.356 0.000 -2.697) 3.019 1.398 ( -2.069 0.000 -1.160) 2.372 1.462 ( 1.967 -0.000 -0.544) 2.041 1.489 ( -11.605 0.000 -0.421) 11.612 1.505 ( -11.067 0.000 0.187) 11.068 1.601 ( 0.945 -0.000 -3.059) 3.201 1.609 ( -8.639 0.000 2.375) 8.960 1.702 ( -5.316 0.000 -1.933) 5.656 1.834 ( -1.425 0.000 3.806) 4.064 1.922 ( -2.867 0.000 3.394) 4.443 1.945 ( -4.702 0.000 -1.665) 4.988 2.423 ( 1.574 -0.000 -13.037) 13.131 2.621 ( -2.919 0.000 1.513) 3.288 2.668 ( -2.128 0.000 1.086) 2.389 2.768 ( -5.417 0.000 -4.148) 6.823 2.809 ( -2.879 0.000 -5.745) 6.426 3.065 ( -4.798 0.000 1.102) 4.923 3.093 ( 0.385 -0.000 0.570) 0.688 3.397 ( -5.696 0.000 6.823) 8.888 3.475 ( 2.537 -0.000 4.824) 5.451 3.482 ( 7.289 -0.000 0.593) 7.313 3.539 ( 1.530 -0.000 5.048) 5.275 3.644 ( 1.111 -0.000 0.642) 1.284 3.711 ( 2.569 -0.000 -1.805) 3.140 4.089 ( -5.241 0.000 1.668) 5.500 4.130 ( -5.110 0.000 0.620) 5.148 4.350 ( 0.990 -0.000 5.110) 5.205 4.694 ( 4.720 -0.000 -8.435) 9.666 4.975 ( 3.020 -0.000 2.959) 4.228 5.004 ( 3.900 -0.000 0.240) 3.907 ======================= 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| 0.656 ( 3.629 4.003 -2.820) 6.095 0.689 ( -4.608 1.243 2.157) 5.238 0.758 ( -3.548 0.522 4.640) 5.864 0.866 ( -7.843 -1.569 16.445) 18.287 0.994 ( 1.940 -0.181 1.155) 2.266 1.155 ( -4.132 1.048 -0.433) 4.285 1.182 ( -2.087 -2.189 2.553) 3.958 1.274 ( -5.264 -0.499 1.854) 5.604 1.328 ( -5.058 2.753 1.129) 5.868 1.368 ( -6.487 -3.355 0.829) 7.350 1.486 ( -1.770 0.637 1.508) 2.411 1.498 ( 0.516 -0.748 -0.205) 0.932 1.613 ( -3.978 0.332 -1.748) 4.358 1.640 ( 1.951 -0.273 -4.413) 4.833 1.778 ( -2.550 -0.356 0.089) 2.577 1.861 ( -3.195 1.001 -1.905) 3.853 1.934 ( 2.213 -0.473 5.856) 6.278 2.455 ( 1.713 0.387 -13.450) 13.564 2.561 ( -2.870 0.054 0.818) 2.985 2.608 ( -3.810 0.162 0.230) 3.820 2.638 ( -7.052 0.324 -2.518) 7.495 2.691 ( -9.917 -0.321 -5.077) 11.145 2.991 ( -2.642 0.109 2.855) 3.891 3.059 ( -2.947 -0.453 -0.981) 3.139 3.333 ( 0.081 -1.342 17.564) 17.616 3.535 ( 1.213 -0.011 4.739) 4.892 3.546 ( 3.140 0.249 2.716) 4.159 3.609 ( 2.358 -0.111 2.407) 3.371 3.707 ( 5.251 -0.350 -0.765) 5.318 3.752 ( 1.649 0.148 -2.123) 2.692 3.987 ( -5.344 -0.082 1.128) 5.462 4.012 ( -6.458 -0.485 0.072) 6.476 4.377 ( 1.422 0.082 6.542) 6.695 4.745 ( 1.149 0.001 -8.397) 8.475 5.056 ( 4.553 0.192 2.288) 5.099 5.069 ( 2.795 0.132 0.455) 2.835 ======================= 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| 0.647 ( -0.000 5.959 2.998) 6.671 0.657 ( -0.000 4.024 7.320) 8.353 0.704 ( -0.000 2.033 -3.291) 3.868 0.810 ( 0.000 -1.585 18.660) 18.727 0.986 ( -0.000 1.552 -5.473) 5.688 1.125 ( -0.000 0.766 4.175) 4.245 1.160 ( 0.000 -0.920 1.777) 2.002 1.250 ( 0.000 -1.954 -1.590) 2.519 1.252 ( -0.000 0.464 5.542) 5.562 1.323 ( 0.000 -3.975 2.814) 4.870 1.472 ( 0.000 -0.679 1.798) 1.922 1.515 ( 0.000 -0.168 -0.814) 0.831 1.568 ( -0.000 0.136 -1.710) 1.716 1.661 ( 0.000 -0.473 -4.991) 5.014 1.760 ( 0.000 -0.632 -1.525) 1.651 1.829 ( -0.000 0.616 -2.512) 2.587 1.969 ( 0.000 -0.584 4.327) 4.366 2.473 ( -0.000 0.547 -14.481) 14.492 2.531 ( -0.000 0.076 0.429) 0.435 2.554 ( -0.000 0.074 0.354) 0.362 2.554 ( -0.000 0.094 0.055) 0.109 2.568 ( -0.000 0.038 -0.631) 0.632 2.966 ( -0.000 0.340 3.393) 3.410 3.033 ( 0.000 -0.639 0.370) 0.738 3.356 ( 0.000 -2.462 18.649) 18.811 3.548 ( 0.000 -0.026 5.181) 5.181 3.574 ( -0.000 0.525 2.629) 2.681 3.628 ( 0.000 -0.173 2.711) 2.716 3.766 ( -0.000 0.419 -2.175) 2.215 3.780 ( 0.000 -1.443 -0.934) 1.719 3.922 ( -0.000 0.071 0.385) 0.392 3.941 ( -0.000 0.069 -0.307) 0.315 4.391 ( -0.000 0.225 6.702) 6.706 4.754 ( 0.000 -0.106 -7.919) 7.919 5.092 ( -0.000 0.888 0.743) 1.158 5.107 ( 0.000 -0.119 1.077) 1.084 ======================= 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| 0.675 ( -0.000 0.000 1.231) 1.231 0.678 ( -0.000 0.000 7.060) 7.060 0.724 ( -0.000 0.000 -5.708) 5.708 0.793 ( -0.000 0.000 22.642) 22.642 0.995 ( -0.000 0.000 -5.074) 5.074 1.131 ( -0.000 0.000 4.656) 4.656 1.155 ( -0.000 0.000 1.381) 1.381 1.240 ( 0.000 -0.000 -1.519) 1.519 1.256 ( -0.000 0.000 4.554) 4.554 1.301 ( 0.000 -0.000 4.011) 4.011 1.469 ( -0.000 0.000 1.867) 1.867 1.514 ( -0.000 0.000 -0.883) 0.883 1.569 ( -0.000 0.000 -1.788) 1.788 1.659 ( -0.000 0.000 -5.088) 5.088 1.757 ( -0.000 0.000 -1.641) 1.641 1.833 ( -0.000 0.000 -2.300) 2.300 1.965 ( -0.000 0.000 4.904) 4.904 2.476 ( -0.000 0.000 -14.265) 14.265 2.531 ( -0.000 0.000 0.420) 0.420 2.554 ( -0.000 0.000 0.351) 0.351 2.555 ( -0.000 0.000 0.047) 0.047 2.568 ( -0.000 0.000 -0.635) 0.635 2.968 ( -0.000 0.000 3.421) 3.421 3.030 ( -0.000 0.000 0.721) 0.721 3.344 ( -0.000 0.000 18.224) 18.224 3.548 ( -0.000 0.000 5.322) 5.322 3.577 ( -0.000 0.000 2.691) 2.691 3.628 ( -0.000 0.000 2.699) 2.699 3.769 ( -0.000 0.000 -2.209) 2.209 3.772 ( -0.000 0.000 -0.934) 0.934 3.922 ( -0.000 0.000 0.387) 0.387 3.941 ( -0.000 0.000 -0.306) 0.306 4.392 ( -0.000 0.000 6.757) 6.757 4.753 ( -0.000 0.000 -7.773) 7.773 5.096 ( -0.000 0.000 0.602) 0.602 5.106 ( -0.000 0.000 1.236) 1.236 ======================= 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| 0.453 ( 0.000 0.000 -10.756) 10.756 0.453 ( 0.000 0.000 10.756) 10.756 0.660 ( 0.000 0.000 -12.923) 12.923 0.660 ( 0.000 0.000 12.923) 12.923 1.046 ( 0.000 0.000 -12.148) 12.148 1.046 ( 0.000 0.000 12.148) 12.148 1.296 ( 0.000 0.000 -3.212) 3.212 1.296 ( 0.000 0.000 3.212) 3.212 1.428 ( 0.000 0.000 -11.438) 11.438 1.428 ( 0.000 0.000 11.438) 11.438 1.539 ( 0.000 0.000 -0.682) 0.682 1.539 ( 0.000 0.000 0.682) 0.682 1.616 ( 0.000 0.000 -1.791) 1.791 1.616 ( 0.000 0.000 1.791) 1.791 1.746 ( 0.000 0.000 -3.472) 3.472 1.746 ( 0.000 0.000 3.472) 3.472 2.082 ( 0.000 0.000 -11.302) 11.302 2.082 ( 0.000 0.000 11.302) 11.302 2.542 ( 0.000 0.000 -0.792) 0.792 2.542 ( 0.000 0.000 0.792) 0.792 2.555 ( 0.000 0.000 -0.181) 0.181 2.555 ( 0.000 0.000 0.181) 0.181 3.018 ( 0.000 0.000 -3.339) 3.339 3.018 ( 0.000 0.000 3.339) 3.339 3.571 ( 0.000 0.000 -0.339) 0.339 3.571 ( 0.000 0.000 0.339) 0.339 3.675 ( 0.000 0.000 -3.226) 3.226 3.675 ( 0.000 0.000 3.226) 3.226 3.854 ( 0.000 0.000 -3.186) 3.186 3.854 ( 0.000 0.000 3.186) 3.186 3.927 ( 0.000 0.000 -0.493) 0.493 3.927 ( 0.000 0.000 0.493) 0.493 4.540 ( 0.000 0.000 -9.067) 9.067 4.540 ( 0.000 0.000 9.067) 9.067 5.090 ( 0.000 0.000 -2.625) 2.625 5.090 ( 0.000 0.000 2.625) 2.625 ======================= 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| 0.546 ( 8.807 -0.435 -8.642) 12.347 0.546 ( 8.807 -0.435 8.642) 12.347 0.702 ( 3.955 -1.341 -11.316) 12.062 0.702 ( 3.955 -1.341 11.316) 12.062 1.137 ( 8.458 -0.513 -8.909) 12.295 1.137 ( 8.458 -0.513 8.909) 12.295 1.336 ( 3.781 0.785 -2.479) 4.589 1.336 ( 3.781 0.785 2.479) 4.589 1.427 ( -0.001 -0.185 -10.098) 10.100 1.427 ( -0.001 -0.185 10.098) 10.100 1.559 ( 1.830 0.422 -0.881) 2.074 1.559 ( 1.830 0.422 0.881) 2.074 1.609 ( 0.479 1.378 -2.604) 2.984 1.609 ( 0.479 1.378 2.604) 2.984 1.756 ( 1.318 -0.977 -3.037) 3.452 1.756 ( 1.318 -0.977 3.037) 3.452 2.062 ( -1.730 -0.652 -11.889) 12.031 2.062 ( -1.730 -0.652 11.889) 12.031 2.573 ( 3.031 -0.091 -1.114) 3.231 2.573 ( 3.031 -0.091 1.114) 3.231 2.602 ( 4.074 -0.248 -1.256) 4.270 2.602 ( 4.074 -0.248 1.256) 4.270 3.052 ( 3.097 0.235 -3.095) 4.384 3.052 ( 3.097 0.235 3.095) 4.384 3.551 ( -2.246 -0.151 -0.790) 2.385 3.551 ( -2.246 -0.151 0.790) 2.385 3.664 ( -1.453 0.016 -3.224) 3.536 3.664 ( -1.453 0.016 3.224) 3.536 3.719 ( -6.447 0.371 -0.629) 6.489 3.719 ( -6.447 0.371 0.629) 6.489 4.068 ( 8.015 0.585 -4.294) 9.112 4.068 ( 8.015 0.585 4.294) 9.112 4.527 ( -1.523 -0.231 -8.852) 8.985 4.527 ( -1.523 -0.231 8.852) 8.985 5.067 ( -2.241 0.007 -1.797) 2.873 5.067 ( -2.241 0.007 1.797) 2.873 ======================= 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| 0.745 ( 11.911 1.696 -6.494) 13.672 0.745 ( 11.911 1.696 6.494) 13.672 0.808 ( 6.023 -2.028 -7.016) 9.466 0.808 ( 6.023 -2.028 7.016) 9.466 1.277 ( 3.568 -1.689 -1.280) 4.150 1.277 ( 3.568 -1.689 1.280) 4.150 1.393 ( 1.364 2.494 -2.254) 3.628 1.393 ( 1.364 2.494 2.254) 3.628 1.479 ( 7.485 1.792 -8.422) 11.409 1.479 ( 7.485 1.792 8.422) 11.409 1.581 ( 1.806 0.205 -0.408) 1.863 1.581 ( 1.806 0.205 0.408) 1.863 1.638 ( 2.650 -0.361 -3.987) 4.801 1.638 ( 2.650 -0.361 3.987) 4.801 1.831 ( 5.923 -1.417 -0.447) 6.107 1.831 ( 5.923 -1.417 0.447) 6.107 2.038 ( -1.186 -1.097 -12.634) 12.737 2.038 ( -1.186 -1.097 12.634) 12.737 2.641 ( 3.701 -0.302 -0.990) 3.843 2.641 ( 3.701 -0.302 0.990) 3.843 2.681 ( 3.746 -0.754 -1.328) 4.045 2.681 ( 3.746 -0.754 1.328) 4.045 3.103 ( 1.824 0.276 -1.095) 2.145 3.103 ( 1.824 0.276 1.095) 2.145 3.472 ( -6.160 -0.137 -0.854) 6.220 3.472 ( -6.160 -0.137 0.854) 6.220 3.629 ( 0.069 0.820 -1.867) 2.040 3.629 ( 0.069 0.820 1.867) 2.040 3.666 ( -1.008 -0.157 -1.397) 1.729 3.666 ( -1.008 -0.157 1.397) 1.729 4.184 ( 4.828 0.911 -3.851) 6.242 4.184 ( 4.828 0.911 3.851) 6.242 4.485 ( -3.082 -0.337 -7.519) 8.133 4.485 ( -3.082 -0.337 7.519) 8.133 5.020 ( -2.423 0.282 -0.227) 2.450 5.020 ( -2.423 0.282 0.227) 2.450 ======================= 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| 0.921 ( 5.021 -0.748 -3.266) 6.036 0.921 ( 5.021 -0.748 3.266) 6.036 0.956 ( 11.431 3.774 -4.493) 12.849 0.956 ( 11.431 3.774 4.493) 12.849 1.320 ( 0.912 -2.516 -1.454) 3.046 1.320 ( 0.912 -2.516 1.454) 3.046 1.388 ( 0.223 2.406 -1.550) 2.871 1.388 ( 0.223 2.406 1.550) 2.871 1.500 ( -1.167 4.077 -1.711) 4.573 1.500 ( -1.167 4.077 1.711) 4.573 1.668 ( 1.694 -0.598 -4.186) 4.555 1.668 ( 1.694 -0.598 4.186) 4.555 1.773 ( 11.529 -3.295 -3.192) 12.408 1.773 ( 11.529 -3.295 3.192) 12.408 1.944 ( 4.223 -0.546 -1.876) 4.653 1.944 ( 4.223 -0.546 1.876) 4.653 2.041 ( 1.446 -1.135 -13.777) 13.899 2.041 ( 1.446 -1.135 13.777) 13.899 2.696 ( 1.374 -0.154 -1.943) 2.385 2.696 ( 1.374 -0.154 1.943) 2.385 2.748 ( 3.407 -0.621 -1.765) 3.887 2.748 ( 3.407 -0.621 1.765) 3.887 3.107 ( -1.265 0.038 -1.601) 2.041 3.107 ( -1.265 0.038 1.601) 2.041 3.369 ( -3.743 -0.090 -1.251) 3.948 3.369 ( -3.743 -0.090 1.251) 3.948 3.638 ( -0.246 0.819 -2.184) 2.346 3.638 ( -0.246 0.819 2.184) 2.346 3.671 ( 2.241 0.164 -0.619) 2.331 3.671 ( 2.241 0.164 0.619) 2.331 4.243 ( 2.065 0.776 -1.133) 2.480 4.243 ( 2.065 0.776 1.133) 2.480 4.419 ( -3.880 -0.227 -4.262) 5.768 4.419 ( -3.880 -0.227 4.262) 5.768 4.980 ( -1.481 0.673 -1.406) 2.151 4.980 ( -1.481 0.673 1.406) 2.151 ======================= 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 ( 1.914 0.706 -1.487) 2.525 0.984 ( 1.914 0.706 1.487) 2.525 1.130 ( 8.458 3.667 -3.608) 9.899 1.130 ( 8.458 3.667 3.608) 9.899 1.305 ( -2.005 3.283 -0.427) 3.870 1.305 ( -2.005 3.283 0.427) 3.870 1.413 ( 1.396 -1.604 -0.474) 2.178 1.413 ( 1.396 -1.604 0.474) 2.178 1.476 ( 1.541 1.591 -0.850) 2.373 1.476 ( 1.541 1.591 0.850) 2.373 1.680 ( -0.755 -1.759 -4.207) 4.621 1.680 ( -0.755 -1.759 4.207) 4.621 1.916 ( 0.870 -2.508 -5.408) 6.025 1.916 ( 0.870 -2.508 5.408) 6.025 2.045 ( 7.159 -0.158 -1.561) 7.329 2.045 ( 7.159 -0.158 1.561) 7.329 2.085 ( 2.171 -0.958 -10.639) 10.900 2.085 ( 2.171 -0.958 10.639) 10.900 2.674 ( -3.435 0.251 -2.957) 4.540 2.674 ( -3.435 0.251 2.957) 4.540 2.834 ( 5.570 0.020 -2.981) 6.318 2.834 ( 5.570 0.020 2.981) 6.318 3.080 ( -0.795 0.034 -1.820) 1.986 3.080 ( -0.795 0.034 1.820) 1.986 3.341 ( 0.208 -0.084 -1.592) 1.608 3.341 ( 0.208 -0.084 1.592) 1.608 3.616 ( -1.652 0.563 -0.755) 1.902 3.616 ( -1.652 0.563 0.755) 1.902 3.725 ( 3.349 0.259 -0.434) 3.387 3.725 ( 3.349 0.259 0.434) 3.387 4.253 ( -0.808 0.417 -3.421) 3.539 4.253 ( -0.808 0.417 3.421) 3.539 4.355 ( -2.607 0.104 -1.624) 3.073 4.355 ( -2.607 0.104 1.624) 3.073 4.956 ( -0.780 0.805 -2.727) 2.948 4.956 ( -0.780 0.805 2.727) 2.948 ======================= 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 ( 0.297 -0.843 -1.197) 1.494 1.002 ( 0.297 -0.843 1.197) 1.494 1.170 ( -1.669 4.706 -4.182) 6.514 1.170 ( -1.669 4.706 4.182) 6.514 1.309 ( 4.471 2.617 -1.228) 5.324 1.309 ( 4.471 2.617 1.228) 5.324 1.413 ( -0.821 -0.445 -2.752) 2.906 1.413 ( -0.821 -0.445 2.752) 2.906 1.530 ( 2.061 -0.755 -1.472) 2.643 1.530 ( 2.061 -0.755 1.472) 2.643 1.676 ( 0.160 -1.432 -1.324) 1.957 1.676 ( 0.160 -1.432 1.324) 1.957 1.921 ( -0.306 -1.441 -10.475) 10.578 1.921 ( -0.306 -1.441 10.475) 10.578 2.071 ( -1.419 -0.584 -4.842) 5.080 2.071 ( -1.419 -0.584 4.842) 5.080 2.179 ( 4.034 -0.037 -3.314) 5.221 2.179 ( 4.034 -0.037 3.314) 5.221 2.602 ( -3.078 0.190 -2.713) 4.107 2.602 ( -3.078 0.190 2.713) 4.107 2.934 ( 4.304 0.300 -2.730) 5.106 2.934 ( 4.304 0.300 2.730) 5.106 3.084 ( 1.096 0.156 -1.150) 1.596 3.084 ( 1.096 0.156 1.150) 1.596 3.362 ( 1.693 -0.064 -1.832) 2.495 3.362 ( 1.693 -0.064 1.832) 2.495 3.571 ( -2.736 0.238 -1.190) 2.993 3.571 ( -2.736 0.238 1.190) 2.993 3.785 ( 2.866 0.096 -0.223) 2.876 3.785 ( 2.866 0.096 0.223) 2.876 4.218 ( -2.161 0.139 -5.802) 6.193 4.218 ( -2.161 0.139 5.802) 6.193 4.324 ( -0.845 0.244 -4.471) 4.557 4.324 ( -0.845 0.244 4.471) 4.557 4.942 ( -0.394 0.538 -3.496) 3.559 4.942 ( -0.394 0.538 3.496) 3.559 ======================= 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| 1.008 ( 0.000 0.000 -1.005) 1.005 1.008 ( 0.000 -0.000 1.005) 1.005 1.130 ( 0.000 -0.000 -5.236) 5.236 1.130 ( 0.000 -0.000 5.236) 5.236 1.353 ( 0.000 -0.000 -0.588) 0.588 1.353 ( 0.000 -0.000 0.588) 0.588 1.407 ( 0.000 -0.000 -1.684) 1.684 1.407 ( 0.000 -0.000 1.684) 1.684 1.543 ( 0.000 -0.000 -0.736) 0.736 1.543 ( 0.000 -0.000 0.736) 0.736 1.690 ( 0.000 -0.000 -2.283) 2.283 1.690 ( 0.000 -0.000 2.283) 2.283 1.924 ( 0.000 -0.000 -11.214) 11.214 1.924 ( 0.000 -0.000 11.214) 11.214 2.052 ( 0.000 -0.000 -4.917) 4.917 2.052 ( 0.000 -0.000 4.917) 4.917 2.213 ( 0.000 -0.000 -2.934) 2.934 2.213 ( 0.000 -0.000 2.934) 2.934 2.573 ( 0.000 -0.000 -2.721) 2.721 2.573 ( 0.000 -0.000 2.721) 2.721 2.973 ( 0.000 -0.000 -1.976) 1.976 2.973 ( 0.000 -0.000 1.976) 1.976 3.100 ( 0.000 -0.000 -0.478) 0.478 3.100 ( 0.000 -0.000 0.478) 0.478 3.386 ( 0.000 -0.000 -2.994) 2.994 3.386 ( 0.000 -0.000 2.994) 2.994 3.536 ( 0.000 -0.000 -2.893) 2.893 3.536 ( 0.000 -0.000 2.893) 2.893 3.816 ( 0.000 -0.000 -0.260) 0.260 3.816 ( 0.000 -0.000 0.260) 0.260 4.194 ( 0.000 -0.000 -5.933) 5.933 4.194 ( 0.000 -0.000 5.933) 5.933 4.316 ( 0.000 -0.000 -4.743) 4.743 4.316 ( 0.000 -0.000 4.743) 4.743 4.937 ( 0.000 -0.000 -3.736) 3.736 4.937 ( 0.000 -0.000 3.736) 3.736 ======================= 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| 0.755 ( 12.571 -0.000 -5.921) 13.895 0.755 ( 12.571 -0.000 5.921) 13.895 0.797 ( 6.219 -0.000 -7.423) 9.683 0.797 ( 6.219 -0.000 7.423) 9.683 1.268 ( 3.386 -0.000 -0.644) 3.446 1.268 ( 3.386 -0.000 0.644) 3.446 1.405 ( 0.768 -0.000 -3.004) 3.101 1.405 ( 0.768 -0.000 3.004) 3.101 1.491 ( 10.260 -0.000 -7.749) 12.857 1.491 ( 10.260 -0.000 7.749) 12.857 1.582 ( 0.168 -0.000 -0.489) 0.517 1.582 ( 0.168 -0.000 0.489) 0.517 1.636 ( 1.575 -0.000 -4.787) 5.040 1.636 ( 1.575 -0.000 4.787) 5.040 1.823 ( 6.252 -0.000 -0.436) 6.267 1.823 ( 6.252 -0.000 0.436) 6.267 2.032 ( -1.090 0.000 -12.597) 12.644 2.032 ( -1.090 0.000 12.597) 12.644 2.640 ( 3.704 -0.000 -0.918) 3.816 2.640 ( 3.704 -0.000 0.918) 3.816 2.678 ( 3.768 -0.000 -1.274) 3.978 2.678 ( 3.768 -0.000 1.274) 3.978 3.104 ( 1.730 -0.000 -1.098) 2.049 3.104 ( 1.730 -0.000 1.098) 2.049 3.471 ( -6.120 0.000 -0.888) 6.184 3.471 ( -6.120 0.000 0.888) 6.184 3.634 ( 0.126 -0.000 -2.270) 2.273 3.634 ( 0.126 -0.000 2.270) 2.273 3.665 ( -1.042 0.000 -1.374) 1.725 3.665 ( -1.042 0.000 1.374) 1.725 4.189 ( 4.727 -0.000 -4.093) 6.253 4.189 ( 4.727 -0.000 4.093) 6.253 4.483 ( -3.044 0.000 -7.386) 7.988 4.483 ( -3.044 0.000 7.386) 7.988 5.021 ( -2.347 0.000 -0.269) 2.362 5.021 ( -2.347 0.000 0.269) 2.362 ======================= 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| 0.915 ( 5.674 -0.394 -3.924) 6.911 0.915 ( 5.674 -0.394 3.924) 6.911 0.986 ( 11.953 1.774 -4.878) 13.031 0.986 ( 11.953 1.774 4.878) 13.031 1.299 ( 0.887 -1.330 -0.956) 1.863 1.299 ( 0.887 -1.330 0.956) 1.863 1.402 ( -0.435 0.575 -1.469) 1.636 1.402 ( -0.435 0.575 1.469) 1.636 1.542 ( -1.554 3.174 -0.413) 3.558 1.542 ( -1.554 3.174 0.413) 3.558 1.659 ( 0.404 -1.113 -5.340) 5.470 1.659 ( 0.404 -1.113 5.340) 5.470 1.746 ( 12.480 -1.607 -4.378) 13.323 1.746 ( 12.480 -1.607 4.378) 13.323 1.940 ( 4.653 -0.208 -1.488) 4.889 1.940 ( 4.653 -0.208 1.488) 4.889 2.033 ( 1.658 -0.353 -14.018) 14.120 2.033 ( 1.658 -0.353 14.018) 14.120 2.695 ( 1.529 -0.059 -1.899) 2.438 2.695 ( 1.529 -0.059 1.899) 2.438 2.744 ( 3.656 -0.232 -1.766) 4.067 2.744 ( 3.656 -0.232 1.766) 4.067 3.107 ( -1.317 0.014 -1.642) 2.105 3.107 ( -1.317 0.014 1.642) 2.105 3.368 ( -3.735 -0.035 -1.234) 3.934 3.368 ( -3.735 -0.035 1.234) 3.934 3.644 ( -0.589 0.330 -2.441) 2.532 3.644 ( -0.589 0.330 2.441) 2.532 3.671 ( 2.536 0.030 -0.657) 2.620 3.671 ( 2.536 0.030 0.657) 2.620 4.249 ( 1.884 0.283 -1.090) 2.195 4.249 ( 1.884 0.283 1.090) 2.195 4.417 ( -3.770 -0.085 -3.784) 5.342 4.417 ( -3.770 -0.085 3.784) 5.342 4.985 ( -1.429 0.253 -1.441) 2.046 4.985 ( -1.429 0.253 1.441) 2.046 ======================= 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| 0.990 ( 2.029 0.392 -1.684) 2.666 0.990 ( 2.029 0.392 1.684) 2.666 1.164 ( 7.806 2.911 -3.739) 9.132 1.164 ( 7.806 2.911 3.739) 9.132 1.320 ( 0.147 0.069 -0.607) 0.628 1.320 ( 0.147 0.069 0.607) 0.628 1.399 ( 0.632 -0.968 -0.887) 1.457 1.399 ( 0.632 -0.968 0.887) 1.457 1.505 ( 0.245 3.465 -0.503) 3.510 1.505 ( 0.245 3.465 0.503) 3.510 1.659 ( -1.115 -2.297 -3.309) 4.179 1.659 ( -1.115 -2.297 3.309) 4.179 1.894 ( 1.633 -1.727 -4.795) 5.351 1.894 ( 1.633 -1.727 4.795) 5.351 2.043 ( 6.836 -0.152 -1.191) 6.941 2.043 ( 6.836 -0.152 1.191) 6.941 2.079 ( 2.464 -0.399 -12.313) 12.563 2.079 ( 2.464 -0.399 12.313) 12.563 2.676 ( -3.338 0.136 -2.930) 4.443 2.676 ( -3.338 0.136 2.930) 4.443 2.834 ( 5.827 0.016 -2.985) 6.547 2.834 ( 5.827 0.016 2.985) 6.547 3.080 ( -0.758 0.018 -1.867) 2.015 3.080 ( -0.758 0.018 1.867) 2.015 3.340 ( 0.226 -0.050 -1.625) 1.641 3.340 ( 0.226 -0.050 1.625) 1.641 3.621 ( -1.800 0.330 -0.872) 2.027 3.621 ( -1.800 0.330 0.872) 2.027 3.727 ( 3.269 0.147 -0.471) 3.306 3.727 ( 3.269 0.147 0.471) 3.306 4.256 ( -1.022 0.222 -3.768) 3.910 4.256 ( -1.022 0.222 3.768) 3.910 4.356 ( -2.449 0.070 -2.059) 3.200 4.356 ( -2.449 0.070 2.059) 3.200 4.963 ( -0.862 0.472 -2.807) 2.974 4.963 ( -0.862 0.472 2.807) 2.974 ======================= 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| 0.996 ( -0.547 -0.257 -1.260) 1.397 0.996 ( -0.547 -0.257 1.260) 1.397 1.216 ( -0.901 4.169 -3.462) 5.494 1.216 ( -0.901 4.169 3.462) 5.494 1.327 ( 2.106 0.996 -0.873) 2.488 1.327 ( 2.106 0.996 0.873) 2.488 1.407 ( -0.430 -0.638 -2.899) 3.000 1.407 ( -0.430 -0.638 2.899) 3.000 1.527 ( 1.535 0.045 -0.948) 1.805 1.527 ( 1.535 0.045 0.948) 1.805 1.662 ( 1.169 -1.371 -0.955) 2.040 1.662 ( 1.169 -1.371 0.955) 2.040 1.907 ( 0.248 -1.219 -9.618) 9.698 1.907 ( 0.248 -1.219 9.618) 9.698 2.066 ( -1.207 -0.336 -6.583) 6.701 2.066 ( -1.207 -0.336 6.583) 6.701 2.178 ( 4.254 -0.059 -3.331) 5.403 2.178 ( 4.254 -0.059 3.331) 5.403 2.604 ( -3.219 0.142 -2.620) 4.153 2.604 ( -3.219 0.142 2.620) 4.153 2.936 ( 4.249 0.218 -2.671) 5.023 2.936 ( 4.249 0.218 2.671) 5.023 3.086 ( 1.126 0.116 -1.155) 1.617 3.086 ( 1.126 0.116 1.155) 1.617 3.361 ( 1.698 -0.052 -1.867) 2.524 3.361 ( 1.698 -0.052 1.867) 2.524 3.573 ( -2.895 0.174 -1.127) 3.112 3.573 ( -2.895 0.174 1.127) 3.112 3.786 ( 2.797 0.075 -0.247) 2.809 3.786 ( 2.797 0.075 0.247) 2.809 4.219 ( -2.235 0.085 -5.900) 6.309 4.219 ( -2.235 0.085 5.900) 6.309 4.326 ( -0.906 0.190 -4.734) 4.823 4.326 ( -0.906 0.190 4.734) 4.823 4.947 ( -0.621 0.397 -3.561) 3.636 4.947 ( -0.621 0.397 3.561) 3.636 ======================= 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| 1.000 ( 0.849 -1.338 -1.064) 1.909 1.000 ( 0.849 -1.338 1.064) 1.909 1.150 ( -2.664 3.651 -4.896) 6.663 1.150 ( -2.664 3.651 4.896) 6.663 1.340 ( -2.022 -2.541 -0.495) 3.285 1.340 ( -2.022 -2.541 0.495) 3.285 1.405 ( 0.074 -0.215 -2.841) 2.850 1.405 ( 0.074 -0.215 2.841) 2.850 1.543 ( 0.760 -0.050 -0.783) 1.092 1.543 ( 0.760 -0.050 0.783) 1.092 1.694 ( 0.852 0.592 -2.188) 2.422 1.694 ( 0.852 0.592 2.188) 2.422 1.924 ( 0.895 -0.018 -11.265) 11.300 1.924 ( 0.895 -0.018 11.265) 11.300 2.051 ( 0.284 -0.061 -5.716) 5.723 2.051 ( 0.284 -0.061 5.716) 5.723 2.214 ( -0.103 0.060 -2.538) 2.541 2.214 ( -0.103 0.060 2.538) 2.541 2.573 ( -0.052 -0.021 -2.730) 2.730 2.573 ( -0.052 -0.021 2.730) 2.730 2.973 ( -0.202 -0.009 -1.980) 1.991 2.973 ( -0.202 -0.009 1.980) 1.991 3.100 ( -0.165 0.004 -0.481) 0.509 3.100 ( -0.165 0.004 0.481) 0.509 3.386 ( 0.054 -0.008 -2.994) 2.995 3.386 ( 0.054 -0.008 2.994) 2.995 3.536 ( -0.092 0.005 -2.893) 2.894 3.536 ( -0.092 0.005 2.893) 2.894 3.816 ( -0.032 0.003 -0.260) 0.262 3.816 ( -0.032 0.003 0.260) 0.262 4.193 ( -0.082 -0.013 -5.925) 5.926 4.193 ( -0.082 -0.013 5.925) 5.926 4.316 ( -0.150 0.014 -4.736) 4.739 4.316 ( -0.150 0.014 4.736) 4.739 4.937 ( -0.299 0.001 -3.736) 3.748 4.937 ( -0.299 0.001 3.736) 3.748 ======================= 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| 1.013 ( -0.675 1.432 -0.741) 1.748 1.013 ( -0.675 1.432 0.741) 1.748 1.127 ( 0.847 -3.699 -4.897) 6.195 1.127 ( 0.847 -3.699 4.897) 6.195 1.275 ( -5.832 -4.006 -1.846) 7.312 1.275 ( -5.832 -4.006 1.846) 7.312 1.415 ( 0.811 0.024 -2.532) 2.658 1.415 ( 0.811 0.024 2.532) 2.658 1.542 ( -1.401 1.553 -2.182) 3.023 1.542 ( -1.401 1.553 2.182) 3.023 1.689 ( 0.038 1.078 -2.293) 2.534 1.689 ( 0.038 1.078 2.293) 2.534 1.934 ( 0.738 1.154 -11.787) 11.866 1.934 ( 0.738 1.154 11.787) 11.866 2.078 ( 1.746 0.664 -3.624) 4.077 2.078 ( 1.746 0.664 3.624) 4.077 2.179 ( -3.792 0.050 -3.202) 4.963 2.179 ( -3.792 0.050 3.202) 4.963 2.601 ( 2.922 -0.186 -2.816) 4.062 2.601 ( 2.922 -0.186 2.816) 4.062 2.931 ( -4.357 -0.303 -2.789) 5.182 2.931 ( -4.357 -0.303 2.789) 5.182 3.083 ( -1.068 -0.154 -1.136) 1.566 3.083 ( -1.068 -0.154 1.136) 1.566 3.362 ( -1.685 0.056 -1.795) 2.462 3.362 ( -1.685 0.056 1.795) 2.462 3.569 ( 2.551 -0.237 -1.264) 2.857 3.569 ( 2.551 -0.237 1.264) 2.857 3.785 ( -2.944 -0.088 -0.187) 2.951 3.785 ( -2.944 -0.088 0.187) 2.951 4.216 ( 2.064 -0.168 -5.659) 6.026 4.216 ( 2.064 -0.168 5.659) 6.026 4.321 ( 0.780 -0.224 -4.132) 4.211 4.321 ( 0.780 -0.224 4.132) 4.211 4.936 ( 0.138 -0.532 -3.411) 3.455 4.936 ( 0.138 -0.532 3.411) 3.455 ======================= 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| 0.976 ( -2.717 -0.939 -0.778) 2.978 0.976 ( -2.717 -0.939 0.778) 2.978 1.095 ( -7.958 -2.994 -2.638) 8.903 1.095 ( -7.958 -2.994 2.638) 8.903 1.259 ( 2.450 -5.395 -0.903) 5.994 1.259 ( 2.450 -5.395 0.903) 5.994 1.421 ( -1.016 -0.005 -0.570) 1.165 1.421 ( -1.016 -0.005 0.570) 1.165 1.480 ( -2.578 1.976 -1.476) 3.568 1.480 ( -2.578 1.976 1.476) 3.568 1.693 ( 0.401 1.075 -4.698) 4.837 1.693 ( 0.401 1.075 4.698) 4.837 1.940 ( -0.102 2.089 -6.899) 7.209 1.940 ( -0.102 2.089 6.899) 7.209 2.045 ( -7.676 -0.009 -1.234) 7.775 2.045 ( -7.676 -0.009 1.234) 7.775 2.098 ( -1.668 1.561 -8.377) 8.683 2.098 ( -1.668 1.561 8.377) 8.683 2.671 ( 3.552 -0.317 -2.983) 4.650 2.671 ( 3.552 -0.317 2.983) 4.650 2.834 ( -5.227 -0.012 -2.967) 6.010 2.834 ( -5.227 -0.012 2.967) 6.010 3.079 ( 0.848 -0.044 -1.752) 1.947 3.079 ( 0.848 -0.044 1.752) 1.947 3.342 ( -0.181 0.093 -1.548) 1.561 3.342 ( -0.181 0.093 1.548) 1.561 3.610 ( 1.465 -0.637 -0.594) 1.704 3.610 ( 1.465 -0.637 0.594) 1.704 3.722 ( -3.477 -0.307 -0.370) 3.510 3.722 ( -3.477 -0.307 0.370) 3.510 4.248 ( 0.519 -0.531 -2.959) 3.051 4.248 ( 0.519 -0.531 2.959) 3.051 4.354 ( 2.814 -0.094 -1.151) 3.042 4.354 ( 2.814 -0.094 1.151) 3.042 4.947 ( 0.676 -0.910 -2.588) 2.826 4.947 ( 0.676 -0.910 2.588) 2.826 ======================= 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| 0.903 ( -8.326 -4.433 -5.682) 11.011 0.903 ( -8.326 -4.433 5.682) 11.011 0.943 ( -6.499 1.395 -4.321) 7.928 0.943 ( -6.499 1.395 4.321) 7.928 1.328 ( 1.352 -3.120 -1.276) 3.632 1.328 ( 1.352 -3.120 1.276) 3.632 1.365 ( -2.972 0.024 -1.101) 3.170 1.365 ( -2.972 0.024 1.101) 3.170 1.474 ( 0.866 -1.171 -2.861) 3.210 1.474 ( 0.866 -1.171 2.861) 3.210 1.672 ( -2.925 0.193 -3.755) 4.764 1.672 ( -2.925 0.193 3.755) 4.764 1.803 ( -11.458 2.591 -1.734) 11.875 1.803 ( -11.458 2.591 1.734) 11.875 1.950 ( -3.387 0.665 -2.801) 4.445 1.950 ( -3.387 0.665 2.801) 4.445 2.056 ( -1.226 1.915 -13.070) 13.266 2.056 ( -1.226 1.915 13.070) 13.266 2.698 ( -1.101 0.193 -2.024) 2.312 2.698 ( -1.101 0.193 2.024) 2.312 2.755 ( -2.988 0.817 -1.749) 3.558 2.755 ( -2.988 0.817 1.749) 3.558 3.106 ( 1.175 -0.051 -1.532) 1.931 3.106 ( 1.175 -0.051 1.532) 1.931 3.370 ( 3.742 0.104 -1.272) 3.954 3.370 ( 3.742 0.104 1.272) 3.954 3.629 ( -0.129 -0.993 -1.807) 2.066 3.629 ( -0.129 -0.993 1.807) 2.066 3.668 ( -1.950 -0.348 -0.585) 2.065 3.668 ( -1.950 -0.348 0.585) 2.065 4.234 ( -2.356 -1.068 -1.114) 2.816 4.234 ( -2.356 -1.068 1.114) 2.816 4.422 ( 4.055 0.298 -4.924) 6.386 4.422 ( 4.055 0.298 4.924) 6.386 4.972 ( 1.587 -0.876 -1.311) 2.237 4.972 ( 1.587 -0.876 1.311) 2.237 ======================= 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| 0.726 ( -10.556 -1.978 -6.878) 12.753 0.726 ( -10.556 -1.978 6.878) 12.753 0.834 ( -5.119 3.063 -6.461) 8.794 0.834 ( -5.119 3.063 6.461) 8.794 1.298 ( -3.983 2.202 -1.666) 4.846 1.298 ( -3.983 2.202 1.666) 4.846 1.354 ( -2.028 -4.943 -2.016) 5.711 1.354 ( -2.028 -4.943 2.016) 5.711 1.465 ( -3.884 -0.763 -8.905) 9.745 1.465 ( -3.884 -0.763 8.905) 9.745 1.576 ( -3.563 -0.962 -0.681) 3.753 1.576 ( -3.563 -0.962 0.681) 3.753 1.641 ( -4.873 0.171 -2.246) 5.369 1.641 ( -4.873 0.171 2.246) 5.369 1.849 ( -5.367 2.131 -0.285) 5.782 1.849 ( -5.367 2.131 0.285) 5.782 2.053 ( 1.376 1.846 -12.755) 12.961 2.053 ( 1.376 1.846 12.755) 12.961 2.645 ( -3.684 0.514 -1.167) 3.899 2.645 ( -3.684 0.514 1.167) 3.899 2.692 ( -3.686 1.288 -1.441) 4.162 2.692 ( -3.686 1.288 1.441) 4.162 3.099 ( -2.073 -0.476 -1.076) 2.383 3.099 ( -2.073 -0.476 1.076) 2.383 3.473 ( 6.277 0.208 -0.806) 6.332 3.473 ( 6.277 0.208 0.806) 6.332 3.619 ( -0.055 -1.289 -1.057) 1.668 3.619 ( -0.055 -1.289 1.057) 1.668 3.667 ( 1.040 0.135 -1.512) 1.839 3.667 ( 1.040 0.135 1.512) 1.839 4.172 ( -5.068 -1.513 -3.226) 6.195 4.172 ( -5.068 -1.513 3.226) 6.195 4.489 ( 3.177 0.543 -7.830) 8.467 4.489 ( 3.177 0.543 7.830) 8.467 5.016 ( 2.646 -0.418 -0.132) 2.682 5.016 ( 2.646 -0.418 0.132) 2.682 ======================= 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| 0.555 ( -7.287 1.404 -8.040) 10.941 0.555 ( -7.287 1.404 8.040) 10.941 0.727 ( -3.985 3.590 -10.330) 11.640 0.727 ( -3.985 3.590 10.330) 11.640 1.147 ( -8.488 1.247 -7.873) 11.644 1.147 ( -8.488 1.247 7.873) 11.644 1.321 ( -3.068 -2.169 -2.422) 4.471 1.321 ( -3.068 -2.169 2.422) 4.471 1.430 ( 0.075 0.458 -9.667) 9.678 1.430 ( 0.075 0.458 9.667) 9.678 1.551 ( -1.504 -1.288 -0.415) 2.023 1.551 ( -1.504 -1.288 0.415) 2.023 1.587 ( -1.368 -2.702 -2.237) 3.765 1.587 ( -1.368 -2.702 2.237) 3.765 1.771 ( -1.571 1.824 -2.072) 3.177 1.771 ( -1.571 1.824 2.072) 3.177 2.075 ( 1.692 1.745 -11.983) 12.227 2.075 ( 1.692 1.745 11.983) 12.227 2.575 ( -3.135 0.256 -1.156) 3.351 2.575 ( -3.135 0.256 1.156) 3.351 2.607 ( -4.383 0.658 -1.296) 4.618 2.607 ( -4.383 0.658 1.296) 4.618 3.048 ( -3.040 -0.586 -2.877) 4.227 3.048 ( -3.040 -0.586 2.877) 4.227 3.554 ( 2.314 0.437 -0.626) 2.436 3.554 ( 2.314 0.437 0.626) 2.436 3.663 ( 2.041 -0.256 -3.059) 3.686 3.663 ( 2.041 -0.256 3.059) 3.686 3.713 ( 5.624 -0.880 -1.558) 5.902 3.713 ( 5.624 -0.880 1.558) 5.902 4.057 ( -7.921 -1.447 -3.489) 8.776 4.057 ( -7.921 -1.447 3.489) 8.776 4.531 ( 1.554 0.589 -8.943) 9.096 4.531 ( 1.554 0.589 8.943) 9.096 5.067 ( 2.368 0.049 -1.542) 2.826 5.067 ( 2.368 0.049 1.542) 2.826 ======================= 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| 0.467 ( -0.000 2.791 -9.935) 10.320 0.467 ( -0.000 2.791 9.935) 10.320 0.672 ( -0.000 2.286 -12.528) 12.734 0.672 ( -0.000 2.286 12.528) 12.734 1.052 ( -0.000 1.173 -11.435) 11.495 1.052 ( -0.000 1.173 11.435) 11.495 1.291 ( 0.000 -1.023 -3.145) 3.307 1.291 ( 0.000 -1.023 3.145) 3.307 1.431 ( -0.000 0.519 -11.189) 11.201 1.431 ( -0.000 0.519 11.189) 11.201 1.538 ( 0.000 -0.230 -0.833) 0.864 1.538 ( 0.000 -0.230 0.833) 0.864 1.597 ( 0.000 -3.452 -2.016) 3.998 1.597 ( 0.000 -3.452 2.016) 3.998 1.754 ( -0.000 1.389 -2.611) 2.958 1.754 ( -0.000 1.389 2.611) 2.958 2.088 ( -0.000 1.103 -11.458) 11.511 2.088 ( -0.000 1.103 11.458) 11.511 2.542 ( -0.000 0.047 -0.795) 0.796 2.542 ( -0.000 0.047 0.795) 0.796 2.556 ( -0.000 0.060 -0.179) 0.189 2.556 ( -0.000 0.060 0.179) 0.189 3.017 ( 0.000 -0.289 -3.175) 3.188 3.017 ( 0.000 -0.289 3.175) 3.188 3.573 ( -0.000 0.382 -0.277) 0.472 3.573 ( -0.000 0.382 0.277) 0.472 3.676 ( -0.000 0.253 -3.304) 3.314 3.676 ( -0.000 0.253 3.304) 3.314 3.841 ( 0.000 -2.368 -3.214) 3.992 3.841 ( 0.000 -2.368 3.214) 3.992 3.927 ( -0.000 0.074 -0.493) 0.498 3.927 ( -0.000 0.074 0.493) 0.498 4.543 ( -0.000 0.464 -9.095) 9.107 4.543 ( -0.000 0.464 9.095) 9.107 5.091 ( -0.000 0.131 -2.437) 2.441 5.091 ( -0.000 0.131 2.437) 2.441 ======================= 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| 0.992 ( 2.182 -0.000 -1.657) 2.739 0.992 ( 2.182 -0.000 1.657) 2.739 1.180 ( 7.279 -0.000 -3.665) 8.150 1.180 ( 7.279 -0.000 3.665) 8.150 1.318 ( 1.590 -0.000 -0.253) 1.610 1.318 ( 1.590 -0.000 0.253) 1.610 1.394 ( -0.056 0.000 -1.096) 1.097 1.394 ( -0.056 0.000 1.096) 1.097 1.527 ( -0.388 0.000 -0.012) 0.388 1.527 ( -0.388 0.000 0.012) 0.388 1.644 ( -1.200 0.000 -2.806) 3.052 1.644 ( -1.200 0.000 2.806) 3.052 1.885 ( 1.958 -0.000 -4.708) 5.099 1.885 ( 1.958 -0.000 4.708) 5.099 2.042 ( 6.752 -0.000 -0.842) 6.804 2.042 ( 6.752 -0.000 0.842) 6.804 2.077 ( 2.535 -0.000 -12.896) 13.143 2.077 ( 2.535 -0.000 12.896) 13.143 2.676 ( -3.300 0.000 -2.918) 4.405 2.676 ( -3.300 0.000 2.918) 4.405 2.834 ( 5.922 -0.000 -2.986) 6.632 2.834 ( 5.922 -0.000 2.986) 6.632 3.080 ( -0.745 0.000 -1.884) 2.026 3.080 ( -0.745 0.000 1.884) 2.026 3.340 ( 0.232 -0.000 -1.636) 1.653 3.340 ( 0.232 -0.000 1.636) 1.653 3.622 ( -1.857 0.000 -0.915) 2.070 3.622 ( -1.857 0.000 0.915) 2.070 3.728 ( 3.243 -0.000 -0.484) 3.279 3.728 ( 3.243 -0.000 0.484) 3.279 4.257 ( -1.101 0.000 -3.896) 4.049 4.257 ( -1.101 0.000 3.896) 4.049 4.356 ( -2.390 0.000 -2.228) 3.267 4.356 ( -2.390 0.000 2.228) 3.267 4.965 ( -0.893 0.000 -2.832) 2.970 4.965 ( -0.893 0.000 2.832) 2.970 ======================= 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| 0.995 ( -1.129 -0.024 -1.200) 1.648 0.995 ( -1.129 -0.024 1.200) 1.648 1.248 ( 0.848 1.841 -2.892) 3.532 1.248 ( 0.848 1.841 2.892) 3.532 1.331 ( -0.700 -0.006 -0.456) 0.836 1.331 ( -0.700 -0.006 0.456) 0.836 1.402 ( 0.282 -0.237 -3.030) 3.053 1.402 ( 0.282 -0.237 3.030) 3.053 1.529 ( 0.125 0.118 -0.621) 0.645 1.529 ( 0.125 0.118 0.621) 0.645 1.651 ( 2.581 -0.591 -1.329) 2.963 1.651 ( 2.581 -0.591 1.329) 2.963 1.899 ( 0.628 -0.476 -9.269) 9.303 1.899 ( 0.628 -0.476 9.269) 9.303 2.064 ( -1.122 -0.100 -7.692) 7.774 2.064 ( -1.122 -0.100 7.692) 7.774 2.178 ( 4.393 -0.033 -3.417) 5.565 2.178 ( 4.393 -0.033 3.417) 5.565 2.605 ( -3.301 0.053 -2.564) 4.180 2.605 ( -3.301 0.053 2.564) 4.180 2.938 ( 4.212 0.080 -2.632) 4.968 2.938 ( 4.212 0.080 2.632) 4.968 3.086 ( 1.145 0.043 -1.156) 1.628 3.086 ( 1.145 0.043 1.156) 1.628 3.361 ( 1.701 -0.020 -1.887) 2.540 3.361 ( 1.701 -0.020 1.887) 2.540 3.575 ( -2.986 0.064 -1.092) 3.180 3.575 ( -2.986 0.064 1.092) 3.180 3.787 ( 2.757 0.029 -0.259) 2.769 3.787 ( 2.757 0.029 0.259) 2.769 4.220 ( -2.273 0.028 -5.945) 6.365 4.220 ( -2.273 0.028 5.945) 6.365 4.327 ( -0.943 0.072 -4.872) 4.963 4.327 ( -0.943 0.072 4.872) 4.963 4.949 ( -0.753 0.146 -3.595) 3.675 4.949 ( -0.753 0.146 3.595) 3.675 ======================= 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| 0.987 ( 0.779 -0.997 -0.718) 1.454 0.987 ( 0.779 -0.997 0.718) 1.454 1.196 ( -3.791 5.239 -4.300) 7.765 1.196 ( -3.791 5.239 4.300) 7.765 1.304 ( -3.619 -4.582 -1.722) 6.087 1.304 ( -3.619 -4.582 1.722) 6.087 1.404 ( 0.125 -0.070 -4.001) 4.004 1.404 ( 0.125 -0.070 4.001) 4.004 1.542 ( 1.526 -0.033 -0.654) 1.660 1.542 ( 1.526 -0.033 0.654) 1.660 1.700 ( 1.247 0.540 -1.523) 2.042 1.700 ( 1.247 0.540 1.523) 2.042 1.924 ( 1.561 -0.017 -11.363) 11.470 1.924 ( 1.561 -0.017 11.363) 11.470 2.051 ( 0.463 -0.058 -7.051) 7.066 2.051 ( 0.463 -0.058 7.051) 7.066 2.214 ( -0.152 0.059 -1.469) 1.478 2.214 ( -0.152 0.059 1.469) 1.478 2.573 ( -0.093 -0.021 -2.747) 2.749 2.573 ( -0.093 -0.021 2.747) 2.749 2.973 ( -0.350 -0.009 -1.990) 2.021 2.973 ( -0.350 -0.009 1.990) 2.021 3.100 ( -0.286 0.004 -0.488) 0.565 3.100 ( -0.286 0.004 0.488) 0.565 3.386 ( 0.093 -0.008 -2.996) 2.997 3.386 ( 0.093 -0.008 2.996) 2.997 3.536 ( -0.160 0.005 -2.894) 2.898 3.536 ( -0.160 0.005 2.894) 2.898 3.816 ( -0.056 0.003 -0.258) 0.264 3.816 ( -0.056 0.003 0.258) 0.264 4.193 ( -0.143 -0.013 -5.909) 5.911 4.193 ( -0.143 -0.013 5.909) 5.911 4.316 ( -0.260 0.014 -4.723) 4.730 4.316 ( -0.260 0.014 4.723) 4.730 4.937 ( -0.517 0.001 -3.736) 3.772 4.937 ( -0.517 0.001 3.736) 3.772 ======================= 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| 1.026 ( 1.050 0.842 -1.221) 1.818 1.026 ( 1.050 0.842 1.221) 1.818 1.103 ( -2.690 -0.797 -5.577) 6.243 1.103 ( -2.690 -0.797 5.577) 6.243 1.232 ( -6.021 -4.532 -2.487) 7.936 1.232 ( -6.021 -4.532 2.487) 7.936 1.415 ( 0.733 -0.103 -2.321) 2.437 1.415 ( 0.733 -0.103 2.321) 2.437 1.558 ( -0.554 1.477 -2.604) 3.044 1.558 ( -0.554 1.477 2.604) 3.044 1.698 ( -0.114 0.624 -2.302) 2.388 1.698 ( -0.114 0.624 2.302) 2.388 1.944 ( 0.929 0.666 -13.066) 13.116 1.944 ( 0.929 0.666 13.066) 13.116 2.083 ( 2.041 0.463 -3.588) 4.154 2.083 ( 2.041 0.463 3.588) 4.154 2.180 ( -3.551 0.102 -2.496) 4.341 2.180 ( -3.551 0.102 2.496) 4.341 2.599 ( 2.794 -0.134 -2.902) 4.031 2.599 ( 2.794 -0.134 2.902) 4.031 2.928 ( -4.392 -0.224 -2.832) 5.231 2.928 ( -4.392 -0.224 2.832) 5.231 3.081 ( -1.049 -0.111 -1.118) 1.537 3.081 ( -1.049 -0.111 1.118) 1.537 3.363 ( -1.678 0.036 -1.764) 2.435 3.363 ( -1.678 0.036 1.764) 2.435 3.567 ( 2.390 -0.173 -1.331) 2.741 3.567 ( 2.390 -0.173 1.331) 2.741 3.784 ( -3.010 -0.060 -0.141) 3.014 3.784 ( -3.010 -0.060 0.141) 3.014 4.215 ( 1.967 -0.142 -5.511) 5.853 4.215 ( 1.967 -0.142 5.511) 5.853 4.320 ( 0.728 -0.151 -3.806) 3.878 4.320 ( 0.728 -0.151 3.806) 3.878 4.932 ( -0.081 -0.386 -3.329) 3.352 4.932 ( -0.081 -0.386 3.329) 3.352 ======================= 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| 0.966 ( -5.014 -1.073 -2.634) 5.764 0.966 ( -5.014 -1.073 2.634) 5.764 1.073 ( -5.825 -1.441 -1.251) 6.130 1.073 ( -5.825 -1.441 1.251) 6.130 1.204 ( 2.205 -5.320 -1.650) 5.990 1.204 ( 2.205 -5.320 1.650) 5.990 1.419 ( -0.768 -0.243 -1.011) 1.293 1.419 ( -0.768 -0.243 1.011) 1.293 1.503 ( -3.003 2.312 -1.910) 4.244 1.503 ( -3.003 2.312 1.910) 4.244 1.702 ( 0.292 0.744 -4.495) 4.565 1.702 ( 0.292 0.744 4.495) 4.565 1.956 ( 0.411 1.177 -8.838) 8.925 1.956 ( 0.411 1.177 8.838) 8.925 2.044 ( -8.121 -0.146 -0.629) 8.147 2.044 ( -8.121 -0.146 0.629) 8.147 2.115 ( -1.173 1.678 -6.479) 6.795 2.115 ( -1.173 1.678 6.479) 6.795 2.668 ( 3.647 -0.299 -2.995) 4.728 2.668 ( 3.647 -0.299 2.995) 4.728 2.834 ( -4.890 0.000 -2.946) 5.708 2.834 ( -4.890 0.000 2.946) 5.708 3.079 ( 0.904 -0.043 -1.681) 1.909 3.079 ( 0.904 -0.043 1.681) 1.909 3.343 ( -0.153 0.077 -1.502) 1.512 3.343 ( -0.153 0.077 1.502) 1.512 3.604 ( 1.297 -0.539 -0.433) 1.469 3.604 ( 1.297 -0.539 0.433) 1.469 3.720 ( -3.626 -0.273 -0.280) 3.647 3.720 ( -3.626 -0.273 0.280) 3.647 4.243 ( 0.237 -0.501 -2.521) 2.581 4.243 ( 0.237 -0.501 2.521) 2.581 4.353 ( 3.009 -0.059 -0.992) 3.169 4.353 ( 3.009 -0.059 0.992) 3.169 4.939 ( 0.583 -0.772 -2.411) 2.597 4.939 ( 0.583 -0.772 2.411) 2.597 ======================= 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| 0.859 ( -8.335 -4.194 -6.447) 11.341 0.859 ( -8.335 -4.194 6.447) 11.341 0.961 ( -4.797 2.085 -4.722) 7.047 0.961 ( -4.797 2.085 4.722) 7.047 1.275 ( 1.018 -5.966 -1.570) 6.253 1.275 ( 1.018 -5.966 1.570) 6.253 1.377 ( -2.461 1.326 -1.745) 3.296 1.377 ( -2.461 1.326 1.745) 3.296 1.472 ( 0.121 0.348 -2.988) 3.011 1.472 ( 0.121 0.348 2.988) 3.011 1.674 ( -3.650 0.363 -3.399) 5.001 1.674 ( -3.650 0.363 3.399) 5.001 1.822 ( -11.934 1.325 -0.403) 12.014 1.822 ( -11.934 1.325 0.403) 12.014 1.956 ( -2.463 0.554 -3.912) 4.656 1.956 ( -2.463 0.554 3.912) 4.656 2.077 ( -1.172 2.215 -11.967) 12.227 2.077 ( -1.172 2.215 11.967) 12.227 2.700 ( -0.772 0.170 -2.133) 2.275 2.700 ( -0.772 0.170 2.133) 2.275 2.764 ( -2.524 0.780 -1.707) 3.145 2.764 ( -2.524 0.780 1.707) 3.145 3.106 ( 1.070 -0.050 -1.454) 1.806 3.106 ( 1.070 -0.050 1.454) 1.806 3.371 ( 3.713 0.077 -1.277) 3.927 3.371 ( 3.713 0.077 1.277) 3.927 3.619 ( -0.412 -0.882 -1.382) 1.690 3.619 ( -0.412 -0.882 1.382) 1.690 3.664 ( -1.755 -0.453 -0.528) 1.888 3.664 ( -1.755 -0.453 0.528) 1.888 4.223 ( -2.662 -1.076 -0.997) 3.040 4.223 ( -2.662 -1.076 0.997) 3.040 4.425 ( 4.237 0.285 -5.529) 6.971 4.425 ( 4.237 0.285 5.529) 6.971 4.964 ( 1.730 -0.827 -1.136) 2.229 4.964 ( 1.730 -0.827 1.136) 2.229 ======================= 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| 0.707 ( -8.634 -1.564 -6.770) 11.082 0.707 ( -8.634 -1.564 6.770) 11.082 0.868 ( -4.026 3.686 -6.075) 8.167 0.868 ( -4.026 3.686 6.075) 8.167 1.286 ( -3.155 -5.610 -2.161) 6.789 1.286 ( -3.155 -5.610 2.161) 6.789 1.332 ( -2.670 1.802 -4.463) 5.504 1.332 ( -2.670 1.802 4.463) 5.504 1.462 ( -2.440 0.037 -8.252) 8.606 1.462 ( -2.440 0.037 8.252) 8.606 1.562 ( -5.021 -1.771 -1.400) 5.505 1.562 ( -5.021 -1.771 1.400) 5.505 1.643 ( -6.371 0.386 -1.328) 6.519 1.643 ( -6.371 0.386 1.328) 6.519 1.870 ( -5.038 1.975 -0.580) 5.442 1.870 ( -5.038 1.975 0.580) 5.442 2.073 ( 1.492 2.053 -12.977) 13.223 2.073 ( 1.492 2.053 12.977) 13.223 2.651 ( -3.647 0.587 -1.395) 3.949 2.651 ( -3.647 0.587 1.395) 3.949 2.706 ( -3.611 1.447 -1.523) 4.178 2.706 ( -3.611 1.447 1.523) 4.178 3.094 ( -2.393 -0.547 -1.019) 2.657 3.094 ( -2.393 -0.547 1.019) 2.657 3.475 ( 6.452 0.159 -0.873) 6.512 3.475 ( 6.452 0.159 0.873) 6.512 3.605 ( -0.183 -1.337 -0.771) 1.554 3.605 ( -0.183 -1.337 0.771) 1.554 3.668 ( 1.201 0.031 -1.654) 2.045 3.668 ( 1.201 0.031 1.654) 2.045 4.155 ( -5.320 -1.653 -2.458) 6.089 4.155 ( -5.320 -1.653 2.458) 6.089 4.495 ( 3.285 0.571 -8.159) 8.814 4.495 ( 3.285 0.571 8.159) 8.814 5.012 ( 2.979 -0.378 -0.090) 3.004 5.012 ( 2.979 -0.378 0.090) 3.004 ======================= 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| 0.573 ( -5.040 2.335 -6.701) 8.704 0.573 ( -5.040 2.335 6.701) 8.704 0.771 ( -3.854 4.948 -8.932) 10.914 0.771 ( -3.854 4.948 8.932) 10.914 1.159 ( -8.136 0.972 -6.351) 10.367 1.159 ( -8.136 0.972 6.351) 10.367 1.296 ( -2.249 -2.708 -2.469) 4.299 1.296 ( -2.249 -2.708 2.469) 4.299 1.435 ( 0.246 0.474 -8.734) 8.751 1.435 ( 0.246 0.474 8.734) 8.751 1.531 ( -1.530 -2.818 -3.225) 4.548 1.531 ( -1.530 -2.818 3.225) 4.548 1.564 ( -2.266 -1.501 -1.176) 2.961 1.564 ( -2.266 -1.501 1.176) 2.961 1.788 ( -2.164 1.560 -0.891) 2.812 1.788 ( -2.164 1.560 0.891) 2.812 2.095 ( 1.724 2.273 -12.214) 12.543 2.095 ( 1.724 2.273 12.214) 12.543 2.578 ( -3.315 0.363 -1.236) 3.557 2.578 ( -3.315 0.363 1.236) 3.557 2.615 ( -4.915 0.843 -1.353) 5.167 2.615 ( -4.915 0.843 1.353) 5.167 3.042 ( -2.872 -0.659 -2.484) 3.854 3.042 ( -2.872 -0.659 2.484) 3.854 3.560 ( 2.438 0.667 -0.333) 2.550 3.560 ( 2.438 0.667 0.333) 2.550 3.657 ( 3.315 -1.037 -2.699) 4.399 3.657 ( 3.315 -1.037 2.699) 4.399 3.704 ( 3.887 -0.700 -1.510) 4.228 3.704 ( 3.887 -0.700 1.510) 4.228 4.041 ( -7.636 -1.665 -2.388) 8.172 4.041 ( -7.636 -1.665 2.388) 8.172 4.538 ( 1.599 0.718 -9.033) 9.201 4.538 ( 1.599 0.718 9.033) 9.201 5.068 ( 2.605 0.210 -1.148) 2.854 5.068 ( 2.605 0.210 1.148) 2.854 ======================= 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| 0.505 ( -0.000 4.677 -7.879) 9.163 0.505 ( -0.000 4.677 7.879) 9.163 0.704 ( -0.000 4.028 -11.498) 12.183 0.704 ( -0.000 4.028 11.498) 12.183 1.068 ( -0.000 2.026 -9.532) 9.745 1.068 ( -0.000 2.026 9.532) 9.745 1.276 ( 0.000 -1.910 -2.969) 3.530 1.276 ( 0.000 -1.910 2.969) 3.530 1.438 ( -0.000 0.859 -10.477) 10.512 1.438 ( -0.000 0.859 10.477) 10.512 1.534 ( 0.000 -0.417 -1.223) 1.292 1.534 ( 0.000 -0.417 1.223) 1.292 1.554 ( 0.000 -4.880 -3.690) 6.118 1.554 ( 0.000 -4.880 3.690) 6.118 1.768 ( -0.000 1.089 -1.207) 1.625 1.768 ( -0.000 1.089 1.207) 1.625 2.104 ( -0.000 2.040 -11.813) 11.988 2.104 ( -0.000 2.040 11.813) 11.988 2.543 ( -0.000 0.082 -0.802) 0.806 2.543 ( -0.000 0.082 0.802) 0.806 2.556 ( -0.000 0.103 -0.175) 0.203 2.556 ( -0.000 0.103 0.175) 0.203 3.013 ( 0.000 -0.332 -2.746) 2.766 3.013 ( 0.000 -0.332 2.746) 2.766 3.578 ( -0.000 0.697 -0.085) 0.702 3.578 ( -0.000 0.697 0.085) 0.702 3.679 ( -0.000 0.344 -3.482) 3.499 3.679 ( -0.000 0.344 3.482) 3.499 3.810 ( 0.000 -3.791 -3.981) 5.497 3.810 ( 0.000 -3.791 3.981) 5.497 3.928 ( -0.000 0.128 -0.492) 0.509 3.928 ( -0.000 0.128 0.492) 0.509 4.549 ( -0.000 0.724 -9.125) 9.154 4.549 ( -0.000 0.724 9.125) 9.154 5.093 ( -0.000 0.356 -1.977) 2.009 5.093 ( -0.000 0.356 1.977) 2.009 ======================= 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| 0.982 ( 0.646 -0.000 -0.156) 0.665 0.982 ( 0.646 -0.000 0.156) 0.665 1.243 ( -2.966 0.000 -5.002) 5.815 1.243 ( -2.966 0.000 5.002) 5.815 1.260 ( -5.297 0.000 -1.009) 5.392 1.260 ( -5.297 0.000 1.009) 5.392 1.403 ( 0.114 -0.000 -4.331) 4.332 1.403 ( 0.114 -0.000 4.331) 4.332 1.542 ( 1.864 -0.000 -0.466) 1.921 1.542 ( 1.864 -0.000 0.466) 1.921 1.703 ( 1.326 -0.000 -0.607) 1.458 1.703 ( 1.326 -0.000 0.607) 1.458 1.924 ( 1.809 -0.000 -11.411) 11.553 1.924 ( 1.809 -0.000 11.411) 11.553 2.051 ( 0.518 -0.000 -7.634) 7.651 2.051 ( 0.518 -0.000 7.634) 7.651 2.215 ( -0.160 0.000 -0.198) 0.255 2.215 ( -0.160 0.000 0.198) 0.255 2.573 ( -0.109 0.000 -2.756) 2.758 2.573 ( -0.109 0.000 2.756) 2.758 2.973 ( -0.404 0.000 -1.995) 2.035 2.973 ( -0.404 0.000 1.995) 2.035 3.100 ( -0.330 0.000 -0.491) 0.592 3.100 ( -0.330 0.000 0.491) 0.592 3.386 ( 0.108 -0.000 -2.996) 2.998 3.386 ( 0.108 -0.000 2.996) 2.998 3.536 ( -0.185 0.000 -2.894) 2.900 3.536 ( -0.185 0.000 2.894) 2.900 3.816 ( -0.065 0.000 -0.258) 0.266 3.816 ( -0.065 0.000 0.258) 0.266 4.193 ( -0.165 0.000 -5.901) 5.904 4.193 ( -0.165 0.000 5.901) 5.904 4.316 ( -0.300 0.000 -4.717) 4.726 4.316 ( -0.300 0.000 4.717) 4.726 4.937 ( -0.597 0.000 -3.736) 3.783 4.937 ( -0.597 0.000 3.736) 3.783 ======================= 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| 1.028 ( 3.511 -0.141 -2.143) 4.115 1.028 ( 3.511 -0.141 2.143) 4.115 1.110 ( -7.386 1.375 -4.631) 8.825 1.110 ( -7.386 1.375 4.631) 8.825 1.192 ( -4.846 -2.854 -2.262) 6.062 1.192 ( -4.846 -2.854 2.262) 6.062 1.414 ( 0.688 -0.048 -2.208) 2.313 1.414 ( 0.688 -0.048 2.208) 2.313 1.569 ( -0.058 0.595 -2.637) 2.704 1.569 ( -0.058 0.595 2.637) 2.704 1.702 ( -0.257 0.199 -1.186) 1.230 1.702 ( -0.257 0.199 1.186) 1.230 1.948 ( 0.971 0.208 -13.815) 13.851 1.948 ( 0.971 0.208 13.815) 13.851 2.086 ( 2.177 0.149 -3.765) 4.352 2.086 ( 2.177 0.149 3.765) 4.352 2.181 ( -3.374 0.062 -1.082) 3.543 2.181 ( -3.374 0.062 1.082) 3.543 2.598 ( 2.724 -0.049 -2.952) 4.017 2.598 ( 2.724 -0.049 2.952) 4.017 2.927 ( -4.408 -0.082 -2.854) 5.252 2.927 ( -4.408 -0.082 2.854) 5.252 3.080 ( -1.041 -0.040 -1.105) 1.519 3.080 ( -1.041 -0.040 1.105) 1.519 3.363 ( -1.673 0.012 -1.747) 2.419 3.363 ( -1.673 0.012 1.747) 2.419 3.566 ( 2.297 -0.063 -1.370) 2.675 3.566 ( 2.297 -0.063 1.370) 2.675 3.783 ( -3.048 -0.021 -0.100) 3.050 3.783 ( -3.048 -0.021 0.100) 3.050 4.214 ( 1.905 -0.056 -5.415) 5.741 4.214 ( 1.905 -0.056 5.415) 5.741 4.319 ( 0.701 -0.052 -3.604) 3.672 4.319 ( 0.701 -0.052 3.604) 3.672 4.929 ( -0.206 -0.140 -3.277) 3.286 4.929 ( -0.206 -0.140 3.277) 3.286 ======================= 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| 0.956 ( -7.556 -0.795 -5.206) 9.210 0.956 ( -7.556 -0.795 5.206) 9.210 1.067 ( -3.462 0.070 -2.751) 4.422 1.067 ( -3.462 0.070 2.751) 4.422 1.158 ( 2.052 -3.659 -1.722) 4.534 1.158 ( 2.052 -3.659 1.722) 4.534 1.417 ( -0.613 -0.114 -1.239) 1.387 1.417 ( -0.613 -0.114 1.239) 1.387 1.522 ( -3.350 1.309 -2.101) 4.165 1.522 ( -3.350 1.309 2.101) 4.165 1.708 ( 0.374 0.458 -3.723) 3.769 1.708 ( 0.374 0.458 3.723) 3.769 1.964 ( 0.626 0.445 -10.376) 10.405 1.964 ( 0.626 0.445 10.376) 10.405 2.043 ( -8.335 -0.125 -0.676) 8.363 2.043 ( -8.335 -0.125 0.676) 8.363 2.129 ( -0.843 1.064 -5.367) 5.536 2.129 ( -0.843 1.064 5.367) 5.536 2.665 ( 3.700 -0.184 -2.994) 4.763 2.665 ( 3.700 -0.184 2.994) 4.763 2.834 ( -4.647 0.004 -2.925) 5.491 2.834 ( -4.647 0.004 2.925) 5.491 3.078 ( 0.947 -0.026 -1.627) 1.883 3.078 ( 0.947 -0.026 1.627) 1.883 3.343 ( -0.131 0.043 -1.468) 1.475 3.343 ( -0.131 0.043 1.468) 1.475 3.600 ( 1.185 -0.306 -0.313) 1.263 3.600 ( 1.185 -0.306 0.313) 1.263 3.717 ( -3.750 -0.161 -0.169) 3.757 3.717 ( -3.750 -0.161 0.169) 3.757 4.239 ( 0.036 -0.307 -2.219) 2.240 4.239 ( 0.036 -0.307 2.219) 2.240 4.353 ( 3.144 -0.026 -1.137) 3.343 4.353 ( 3.144 -0.026 1.137) 3.343 4.933 ( 0.520 -0.438 -2.251) 2.351 4.933 ( 0.520 -0.438 2.251) 2.351 ======================= 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| 0.823 ( -7.750 -2.830 -6.623) 10.580 0.823 ( -7.750 -2.830 6.623) 10.580 0.982 ( -3.939 1.941 -3.970) 5.919 0.982 ( -3.939 1.941 3.970) 5.919 1.220 ( 0.832 -4.725 -1.846) 5.140 1.220 ( 0.832 -4.725 1.846) 5.140 1.387 ( -1.865 0.724 -2.585) 3.269 1.387 ( -1.865 0.724 2.585) 3.269 1.476 ( -0.770 0.401 -2.954) 3.079 1.476 ( -0.770 0.401 2.954) 3.079 1.679 ( -4.071 0.535 -2.850) 4.998 1.679 ( -4.071 0.535 2.850) 4.998 1.831 ( -12.212 0.457 -0.579) 12.235 1.831 ( -12.212 0.457 0.579) 12.235 1.961 ( -1.824 0.343 -4.733) 5.084 1.961 ( -1.824 0.343 4.733) 5.084 2.098 ( -1.247 1.729 -10.963) 11.169 2.098 ( -1.247 1.729 10.963) 11.169 2.701 ( -0.471 0.108 -2.246) 2.297 2.701 ( -0.471 0.108 2.246) 2.297 2.770 ( -2.141 0.547 -1.646) 2.756 2.770 ( -2.141 0.547 1.646) 2.756 3.105 ( 0.979 -0.035 -1.391) 1.701 3.105 ( 0.979 -0.035 1.391) 1.701 3.372 ( 3.655 0.036 -1.258) 3.865 3.372 ( 3.655 0.036 1.258) 3.865 3.612 ( -0.581 -0.577 -1.002) 1.294 3.612 ( -0.581 -0.577 1.002) 1.294 3.660 ( -1.648 -0.391 -0.410) 1.743 3.660 ( -1.648 -0.391 0.410) 1.743 4.214 ( -2.903 -0.793 -0.839) 3.124 4.214 ( -2.903 -0.793 0.839) 3.124 4.427 ( 4.378 0.202 -5.963) 7.401 4.427 ( 4.378 0.202 5.963) 7.401 4.957 ( 1.872 -0.575 -0.903) 2.157 4.957 ( 1.872 -0.575 0.903) 2.157 ======================= 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| 0.695 ( -6.605 -0.874 -6.187) 9.092 0.695 ( -6.605 -0.874 6.187) 9.092 0.906 ( -2.952 3.692 -5.620) 7.343 0.906 ( -2.952 3.692 5.620) 7.343 1.227 ( -2.565 -5.719 -2.794) 6.862 1.227 ( -2.565 -5.719 2.794) 6.862 1.353 ( -2.489 1.946 -4.473) 5.477 1.353 ( -2.489 1.946 4.473) 5.477 1.463 ( -2.003 -0.048 -6.585) 6.883 1.463 ( -2.003 -0.048 6.585) 6.883 1.543 ( -6.907 -1.802 -0.983) 7.205 1.543 ( -6.907 -1.802 0.983) 7.205 1.649 ( -6.747 0.705 -1.796) 7.017 1.649 ( -6.747 0.705 1.796) 7.017 1.887 ( -4.911 1.350 -1.406) 5.284 1.887 ( -4.911 1.350 1.406) 5.284 2.092 ( 1.479 1.718 -13.277) 13.469 2.092 ( 1.479 1.718 13.277) 13.469 2.657 ( -3.594 0.511 -1.636) 3.982 2.657 ( -3.594 0.511 1.636) 3.982 2.719 ( -3.553 1.207 -1.510) 4.045 2.719 ( -3.553 1.207 1.510) 4.045 3.089 ( -2.682 -0.469 -0.920) 2.874 3.089 ( -2.682 -0.469 0.920) 2.874 3.476 ( 6.608 0.019 -1.089) 6.697 3.476 ( 6.608 0.019 1.089) 6.697 3.593 ( -0.363 -1.000 -1.484) 1.825 3.593 ( -0.363 -1.000 1.484) 1.825 3.668 ( 1.419 -0.056 -1.770) 2.269 3.668 ( 1.419 -0.056 1.770) 2.269 4.140 ( -5.492 -1.355 -1.781) 5.931 4.140 ( -5.492 -1.355 1.781) 5.931 4.500 ( 3.373 0.453 -8.410) 9.072 4.500 ( 3.373 0.453 8.410) 9.072 5.009 ( 3.339 -0.244 -0.172) 3.352 5.009 ( 3.339 -0.244 0.172) 3.352 ======================= 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| 0.600 ( -2.821 2.772 -4.854) 6.262 0.600 ( -2.821 2.772 4.854) 6.262 0.823 ( -3.628 5.358 -7.668) 10.033 0.823 ( -3.628 5.358 7.668) 10.033 1.160 ( -6.239 -1.062 -5.185) 8.181 1.160 ( -6.239 -1.062 5.185) 8.181 1.274 ( -2.902 -1.393 -2.736) 4.225 1.274 ( -2.902 -1.393 2.736) 4.225 1.438 ( 0.405 0.018 -6.796) 6.809 1.438 ( 0.405 0.018 6.796) 6.809 1.499 ( -2.009 -3.223 -6.179) 7.253 1.499 ( -2.009 -3.223 6.179) 7.253 1.557 ( -2.722 -0.155 -2.198) 3.502 1.557 ( -2.722 -0.155 2.198) 3.502 1.801 ( -2.861 1.003 -0.551) 3.081 1.801 ( -2.861 1.003 0.551) 3.081 2.118 ( 1.840 2.129 -12.613) 12.923 2.118 ( 1.840 2.129 12.613) 12.923 2.582 ( -3.526 0.379 -1.349) 3.795 2.582 ( -3.526 0.379 1.349) 3.795 2.623 ( -5.513 0.758 -1.373) 5.731 2.623 ( -5.513 0.758 1.373) 5.731 3.036 ( -2.575 -0.482 -2.014) 3.304 3.036 ( -2.575 -0.482 2.014) 3.304 3.567 ( 2.628 0.803 -0.267) 2.760 3.567 ( 2.628 0.803 0.267) 2.760 3.642 ( 4.226 -1.785 -3.526) 5.786 3.642 ( 4.226 -1.785 3.526) 5.786 3.700 ( 2.355 -0.190 -1.257) 2.677 3.700 ( 2.355 -0.190 1.257) 2.677 4.026 ( -7.171 -1.366 -1.467) 7.446 4.026 ( -7.171 -1.366 1.467) 7.446 4.544 ( 1.637 0.635 -9.058) 9.226 4.544 ( 1.637 0.635 9.058) 9.226 5.071 ( 2.894 0.349 -0.745) 3.008 5.071 ( 2.894 0.349 0.745) 3.008 ======================= 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| 0.556 ( -0.000 5.317 -5.354) 7.545 0.556 ( -0.000 5.317 5.354) 7.545 0.749 ( -0.000 4.854 -10.197) 11.294 0.749 ( -0.000 4.854 10.197) 11.294 1.090 ( -0.000 2.232 -7.171) 7.510 1.090 ( -0.000 2.232 7.171) 7.510 1.254 ( 0.000 -2.504 -2.735) 3.708 1.254 ( 0.000 -2.504 2.735) 3.708 1.446 ( -0.000 0.701 -8.793) 8.821 1.446 ( -0.000 0.701 8.793) 8.821 1.505 ( 0.000 -4.724 -5.827) 7.501 1.505 ( 0.000 -4.724 5.827) 7.501 1.530 ( 0.000 -0.510 -1.714) 1.789 1.530 ( 0.000 -0.510 1.714) 1.789 1.775 ( -0.000 0.425 -0.243) 0.489 1.775 ( -0.000 0.425 0.243) 0.489 2.126 ( -0.000 2.381 -12.229) 12.458 2.126 ( -0.000 2.381 12.229) 12.458 2.544 ( -0.000 0.097 -0.808) 0.814 2.544 ( -0.000 0.097 0.808) 0.814 2.558 ( -0.000 0.119 -0.167) 0.205 2.558 ( -0.000 0.119 0.167) 0.205 3.011 ( 0.000 -0.121 -2.211) 2.214 3.011 ( 0.000 -0.121 2.211) 2.214 3.587 ( -0.000 0.919 -0.221) 0.945 3.587 ( -0.000 0.919 0.221) 0.945 3.682 ( -0.000 0.064 -3.559) 3.560 3.682 ( -0.000 0.064 3.559) 3.560 3.770 ( 0.000 -3.829 -5.081) 6.362 3.770 ( 0.000 -3.829 5.081) 6.362 3.929 ( -0.000 0.148 -0.491) 0.513 3.929 ( -0.000 0.148 0.491) 0.513 4.556 ( -0.000 0.733 -9.086) 9.116 4.556 ( -0.000 0.733 9.086) 9.116 5.098 ( -0.000 0.579 -1.446) 1.557 5.098 ( -0.000 0.579 1.446) 1.557 ======================= 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| 0.952 ( -8.557 0.000 -6.213) 10.575 0.952 ( -8.557 0.000 6.213) 10.575 1.069 ( -2.628 0.000 -3.657) 4.504 1.069 ( -2.628 0.000 3.657) 4.504 1.138 ( 2.100 -0.000 -0.778) 2.239 1.138 ( 2.100 -0.000 0.778) 2.239 1.417 ( -0.555 0.000 -1.310) 1.422 1.417 ( -0.555 0.000 1.310) 1.422 1.528 ( -3.506 0.000 -2.139) 4.107 1.528 ( -3.506 0.000 2.139) 4.107 1.711 ( 0.441 -0.000 -3.196) 3.227 1.711 ( 0.441 -0.000 3.196) 3.227 1.966 ( 0.662 -0.000 -10.938) 10.958 1.966 ( 0.662 -0.000 10.938) 10.958 2.042 ( -8.378 0.000 -0.814) 8.417 2.042 ( -8.378 0.000 0.814) 8.417 2.135 ( -0.729 0.000 -5.010) 5.063 2.135 ( -0.729 0.000 5.010) 5.063 2.664 ( 3.715 -0.000 -2.992) 4.770 2.664 ( 3.715 -0.000 2.992) 4.770 2.834 ( -4.560 0.000 -2.917) 5.413 2.834 ( -4.560 0.000 2.917) 5.413 3.078 ( 0.962 -0.000 -1.607) 1.873 3.078 ( 0.962 -0.000 1.607) 1.873 3.344 ( -0.123 0.000 -1.456) 1.461 3.344 ( -0.123 0.000 1.456) 1.461 3.598 ( 1.147 -0.000 -0.268) 1.178 3.598 ( 1.147 -0.000 0.268) 1.178 3.716 ( -3.798 0.000 -0.095) 3.799 3.716 ( -3.798 0.000 0.095) 3.799 4.237 ( -0.036 0.000 -2.113) 2.113 4.237 ( -0.036 0.000 2.113) 2.113 4.353 ( 3.191 -0.000 -1.230) 3.420 4.353 ( 3.191 -0.000 1.230) 3.420 4.930 ( 0.499 -0.000 -2.185) 2.241 4.930 ( 0.499 -0.000 2.185) 2.241 ======================= 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| 0.804 ( -7.354 -0.994 -6.666) 9.975 0.804 ( -7.354 -0.994 6.666) 9.975 0.997 ( -3.513 0.885 -1.762) 4.029 0.997 ( -3.513 0.885 1.762) 4.029 1.186 ( 0.810 -1.876 -0.957) 2.257 1.186 ( 0.810 -1.876 0.957) 2.257 1.392 ( -1.539 0.239 -3.159) 3.522 1.392 ( -1.539 0.239 3.159) 3.522 1.478 ( -1.363 0.113 -3.151) 3.435 1.478 ( -1.363 0.113 3.151) 3.435 1.683 ( -4.273 0.270 -2.341) 4.879 1.683 ( -4.273 0.270 2.341) 4.879 1.833 ( -12.245 0.082 -1.074) 12.293 1.833 ( -12.245 0.082 1.074) 12.293 1.963 ( -1.546 0.115 -5.132) 5.361 1.963 ( -1.546 0.115 5.132) 5.361 2.110 ( -1.322 0.646 -10.413) 10.516 2.110 ( -1.322 0.646 10.413) 10.516 2.702 ( -0.288 0.036 -2.320) 2.338 2.702 ( -0.288 0.036 2.320) 2.338 2.774 ( -1.929 0.195 -1.599) 2.513 2.774 ( -1.929 0.195 1.599) 2.513 3.105 ( 0.925 -0.013 -1.356) 1.641 3.105 ( 0.925 -0.013 1.356) 1.641 3.372 ( 3.604 0.008 -1.235) 3.810 3.372 ( 3.604 0.008 1.235) 3.810 3.608 ( -0.649 -0.196 -0.775) 1.030 3.608 ( -0.649 -0.196 0.775) 1.030 3.657 ( -1.606 -0.156 -0.253) 1.634 3.657 ( -1.606 -0.156 0.253) 1.634 4.208 ( -3.031 -0.292 -0.727) 3.131 4.208 ( -3.031 -0.292 0.727) 3.131 4.428 ( 4.454 0.072 -6.187) 7.624 4.428 ( 4.454 0.072 6.187) 7.624 4.953 ( 1.962 -0.204 -0.709) 2.096 4.953 ( 1.962 -0.204 0.709) 2.096 ======================= 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| 0.690 ( -5.055 -0.312 -5.450) 7.440 0.690 ( -5.055 -0.312 5.450) 7.440 0.938 ( -2.019 2.616 -4.693) 5.739 0.938 ( -2.019 2.616 4.693) 5.739 1.178 ( -2.601 -3.712 -2.847) 5.352 1.178 ( -2.601 -3.712 2.847) 5.352 1.369 ( -1.675 1.251 -4.115) 4.616 1.369 ( -1.675 1.251 4.115) 4.616 1.460 ( -2.155 -0.553 -3.875) 4.468 1.460 ( -2.155 -0.553 3.875) 4.468 1.529 ( -8.478 -0.872 -1.285) 8.619 1.529 ( -8.478 -0.872 1.285) 8.619 1.656 ( -6.647 0.578 -2.030) 6.974 1.656 ( -6.647 0.578 2.030) 6.974 1.897 ( -4.879 0.641 -2.112) 5.355 1.897 ( -4.879 0.641 2.112) 5.355 2.106 ( 1.409 0.969 -13.547) 13.654 2.106 ( 1.409 0.969 13.547) 13.654 2.661 ( -3.544 0.299 -1.833) 4.001 2.661 ( -3.544 0.299 1.833) 4.001 2.729 ( -3.529 0.672 -1.415) 3.861 2.729 ( -3.529 0.672 1.415) 3.861 3.085 ( -2.869 -0.268 -0.814) 2.995 3.085 ( -2.869 -0.268 0.814) 2.995 3.476 ( 6.671 -0.063 -1.326) 6.802 3.476 ( 6.671 -0.063 1.326) 6.802 3.586 ( -0.469 -0.487 -2.070) 2.177 3.586 ( -0.469 -0.487 2.070) 2.177 3.667 ( 1.596 -0.066 -1.842) 2.438 3.667 ( 1.596 -0.066 1.842) 2.438 4.129 ( -5.572 -0.752 -1.334) 5.779 4.129 ( -5.572 -0.752 1.334) 5.779 4.504 ( 3.426 0.246 -8.557) 9.221 4.504 ( 3.426 0.246 8.557) 9.221 5.007 ( 3.616 -0.109 -0.247) 3.626 5.007 ( 3.616 -0.109 0.247) 3.626 ======================= 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| 0.626 ( -1.107 2.325 -3.022) 3.971 0.626 ( -1.107 2.325 3.022) 3.971 0.874 ( -3.531 4.629 -6.940) 9.059 0.874 ( -3.531 4.629 6.940) 9.059 1.138 ( -3.148 -2.844 -4.531) 6.207 1.138 ( -3.148 -2.844 4.531) 6.207 1.269 ( -5.095 0.272 -2.676) 5.762 1.269 ( -5.095 0.272 2.676) 5.762 1.433 ( 0.157 -1.174 -2.005) 2.329 1.433 ( 0.157 -1.174 2.005) 2.329 1.474 ( -1.682 -1.594 -7.165) 7.531 1.474 ( -1.682 -1.594 7.165) 7.531 1.558 ( -3.272 0.360 -2.262) 3.994 1.558 ( -3.272 0.360 2.262) 3.994 1.809 ( -3.402 0.495 -1.632) 3.805 1.809 ( -3.402 0.495 1.632) 3.805 2.136 ( 1.956 1.470 -13.077) 13.304 2.136 ( 1.956 1.470 13.077) 13.304 2.585 ( -3.717 0.291 -1.480) 4.011 2.585 ( -3.717 0.291 1.480) 4.011 2.629 ( -6.006 0.482 -1.318) 6.168 2.629 ( -6.006 0.482 1.318) 6.168 3.032 ( -2.236 -0.231 -1.600) 2.760 3.032 ( -2.236 -0.231 1.600) 2.760 3.575 ( 2.930 0.809 -0.652) 3.108 3.575 ( 2.930 0.809 0.652) 3.108 3.624 ( 4.129 -1.724 -4.796) 6.560 3.624 ( 4.129 -1.724 4.796) 6.560 3.699 ( 1.770 0.008 -1.746) 2.486 3.699 ( 1.770 0.008 1.746) 2.486 4.015 ( -6.699 -0.844 -0.879) 6.809 4.015 ( -6.699 -0.844 0.879) 6.809 4.550 ( 1.663 0.420 -9.033) 9.195 4.550 ( 1.663 0.420 9.033) 9.195 5.075 ( 3.151 0.330 -0.407) 3.195 5.075 ( 3.151 0.330 0.407) 3.195 ======================= 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| 0.607 ( -0.000 4.688 -2.973) 5.551 0.607 ( -0.000 4.688 2.973) 5.551 0.797 ( -0.000 4.530 -9.007) 10.081 0.797 ( -0.000 4.530 9.007) 10.081 1.110 ( -0.000 1.684 -5.604) 5.851 1.110 ( -0.000 1.684 5.604) 5.851 1.228 ( 0.000 -2.565 -2.488) 3.574 1.228 ( 0.000 -2.565 2.488) 3.574 1.443 ( 0.000 -2.107 -1.728) 2.725 1.443 ( 0.000 -2.107 1.728) 2.725 1.472 ( 0.000 -1.102 -9.500) 9.564 1.472 ( 0.000 -1.102 9.500) 9.564 1.525 ( 0.000 -0.465 -2.163) 2.212 1.525 ( 0.000 -0.465 2.163) 2.212 1.777 ( -0.000 0.069 -1.305) 1.307 1.777 ( -0.000 0.069 1.305) 1.307 2.149 ( -0.000 1.974 -12.650) 12.803 2.149 ( -0.000 1.974 12.650) 12.803 2.545 ( -0.000 0.086 -0.813) 0.818 2.545 ( -0.000 0.086 0.813) 0.818 2.559 ( -0.000 0.103 -0.157) 0.188 2.559 ( -0.000 0.103 0.157) 0.188 3.011 ( -0.000 0.116 -1.739) 1.743 3.011 ( -0.000 0.116 1.739) 1.743 3.596 ( -0.000 1.033 -0.535) 1.163 3.596 ( -0.000 1.033 0.535) 1.163 3.678 ( 0.000 -0.857 -3.309) 3.418 3.678 ( 0.000 -0.857 3.309) 3.418 3.738 ( 0.000 -2.411 -4.440) 5.052 3.738 ( 0.000 -2.411 4.440) 5.052 3.931 ( -0.000 0.128 -0.491) 0.507 3.931 ( -0.000 0.128 0.491) 0.507 4.563 ( -0.000 0.563 -8.988) 9.006 4.563 ( -0.000 0.563 8.988) 9.006 5.104 ( -0.000 0.618 -0.987) 1.165 5.104 ( -0.000 0.618 0.987) 1.165 ======================= 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| 0.688 ( -4.472 0.000 -5.102) 6.784 0.688 ( -4.472 0.000 5.102) 6.784 0.952 ( -1.584 0.000 -3.770) 4.089 0.952 ( -1.584 0.000 3.770) 4.089 1.159 ( -2.732 0.000 -2.429) 3.656 1.159 ( -2.732 0.000 2.429) 3.656 1.376 ( -1.164 0.000 -3.479) 3.669 1.376 ( -1.164 0.000 3.479) 3.669 1.456 ( -2.571 0.000 -2.007) 3.261 1.456 ( -2.571 0.000 2.007) 3.261 1.525 ( -8.923 0.000 -2.297) 9.214 1.525 ( -8.923 0.000 2.297) 9.214 1.659 ( -6.562 0.000 -2.052) 6.876 1.659 ( -6.562 0.000 2.052) 6.876 1.900 ( -4.877 0.000 -2.386) 5.429 1.900 ( -4.877 0.000 2.386) 5.429 2.111 ( 1.374 -0.000 -13.655) 13.724 2.111 ( 1.374 -0.000 13.655) 13.724 2.662 ( -3.523 0.000 -1.912) 4.008 2.662 ( -3.523 0.000 1.912) 4.008 2.732 ( -3.525 0.000 -1.354) 3.776 2.732 ( -3.525 0.000 1.354) 3.776 3.083 ( -2.932 0.000 -0.767) 3.030 3.083 ( -2.932 0.000 0.767) 3.030 3.475 ( 6.675 -0.000 -1.429) 6.826 3.475 ( 6.675 -0.000 1.429) 6.826 3.583 ( -0.493 0.000 -2.266) 2.319 3.583 ( -0.493 0.000 2.266) 2.319 3.667 ( 1.663 -0.000 -1.867) 2.500 3.667 ( 1.663 -0.000 1.867) 2.500 4.126 ( -5.593 0.000 -1.178) 5.715 4.126 ( -5.593 0.000 1.178) 5.715 4.505 ( 3.444 -0.000 -8.604) 9.268 4.505 ( 3.444 -0.000 8.604) 9.268 5.007 ( 3.719 -0.000 -0.274) 3.730 5.007 ( 3.719 -0.000 0.274) 3.730 ======================= 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| 0.643 ( -0.175 0.922 -1.802) 2.032 0.643 ( -0.175 0.922 1.802) 2.032 0.909 ( -3.673 2.058 -6.881) 8.067 0.909 ( -3.673 2.058 6.881) 8.067 1.113 ( -1.326 -1.610 -4.224) 4.711 1.113 ( -1.326 -1.610 4.224) 4.711 1.274 ( -6.476 0.327 -2.079) 6.809 1.274 ( -6.476 0.327 2.079) 6.809 1.420 ( -0.179 -0.882 -2.489) 2.646 1.420 ( -0.179 -0.882 2.489) 2.646 1.466 ( -1.026 -0.260 -7.435) 7.510 1.466 ( -1.026 -0.260 7.435) 7.510 1.562 ( -3.646 0.219 -2.186) 4.256 1.562 ( -3.646 0.219 2.186) 4.256 1.812 ( -3.674 0.137 -2.352) 4.364 1.812 ( -3.674 0.137 2.352) 4.364 2.146 ( 2.018 0.520 -13.393) 13.554 2.146 ( 2.018 0.520 13.393) 13.554 2.587 ( -3.832 0.111 -1.576) 4.144 2.587 ( -3.832 0.111 1.576) 4.144 2.632 ( -6.275 0.158 -1.238) 6.398 2.632 ( -6.275 0.158 1.238) 6.398 3.031 ( -2.010 -0.057 -1.360) 2.427 3.031 ( -2.010 -0.057 1.360) 2.427 3.582 ( 3.358 0.488 -0.747) 3.475 3.582 ( 3.358 0.488 0.747) 3.475 3.610 ( 3.632 -0.844 -5.727) 6.834 3.610 ( 3.632 -0.844 5.727) 6.834 3.699 ( 1.625 0.016 -2.040) 2.609 3.699 ( 1.625 0.016 2.040) 2.609 4.009 ( -6.411 -0.281 -0.588) 6.444 4.009 ( -6.411 -0.281 0.588) 6.444 4.553 ( 1.676 0.145 -9.005) 9.160 4.553 ( 1.676 0.145 9.005) 9.160 5.077 ( 3.301 0.135 -0.151) 3.308 5.077 ( 3.301 0.135 0.151) 3.308 ======================= 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| 0.646 ( -0.000 2.809 -1.175) 3.044 0.646 ( -0.000 2.809 1.175) 3.044 0.835 ( -0.000 2.855 -8.215) 8.697 0.835 ( -0.000 2.855 8.215) 8.697 1.122 ( -0.000 0.763 -5.511) 5.563 1.122 ( -0.000 0.763 5.511) 5.563 1.205 ( 0.000 -1.747 -2.291) 2.881 1.205 ( 0.000 -1.747 2.291) 2.881 1.418 ( 0.000 -2.041 -6.758) 7.059 1.418 ( 0.000 -2.041 6.758) 7.059 1.472 ( -0.000 0.304 -10.969) 10.973 1.472 ( -0.000 0.304 10.969) 10.973 1.521 ( 0.000 -0.278 -2.466) 2.481 1.521 ( 0.000 -0.278 2.466) 2.481 1.777 ( 0.000 -0.016 -2.130) 2.130 1.777 ( 0.000 -0.016 2.130) 2.130 2.164 ( -0.000 1.079 -12.991) 13.035 2.164 ( -0.000 1.079 12.991) 13.035 2.545 ( -0.000 0.051 -0.815) 0.817 2.545 ( -0.000 0.051 0.815) 0.817 2.559 ( -0.000 0.060 -0.148) 0.159 2.559 ( -0.000 0.060 0.148) 0.159 3.013 ( -0.000 0.158 -1.435) 1.444 3.013 ( -0.000 0.158 1.435) 1.444 3.606 ( -0.000 0.905 -0.551) 1.060 3.606 ( -0.000 0.905 0.551) 1.060 3.666 ( 0.000 -1.395 -4.740) 4.941 3.666 ( 0.000 -1.395 4.740) 4.941 3.723 ( 0.000 -0.719 -1.698) 1.844 3.723 ( 0.000 -0.719 1.698) 1.844 3.932 ( -0.000 0.074 -0.490) 0.495 3.932 ( -0.000 0.074 0.490) 0.495 4.567 ( -0.000 0.299 -8.892) 8.897 4.567 ( -0.000 0.299 8.892) 8.897 5.110 ( -0.000 0.398 -0.672) 0.781 5.110 ( -0.000 0.398 0.672) 0.781 ======================= 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| 0.660 ( -0.000 0.000 -0.316) 0.316 0.660 ( -0.000 0.000 0.316) 0.316 0.849 ( -0.000 0.000 -7.951) 7.951 0.849 ( -0.000 0.000 7.951) 7.951 1.126 ( -0.000 0.000 -5.717) 5.717 1.126 ( -0.000 0.000 5.717) 5.717 1.196 ( 0.000 -0.000 -2.216) 2.216 1.196 ( 0.000 -0.000 2.216) 2.216 1.408 ( -0.000 0.000 -7.451) 7.451 1.408 ( -0.000 0.000 7.451) 7.451 1.473 ( -0.000 0.000 -10.865) 10.865 1.473 ( -0.000 0.000 10.865) 10.865 1.519 ( -0.000 0.000 -2.571) 2.571 1.519 ( -0.000 0.000 2.571) 2.571 1.777 ( -0.000 0.000 -2.449) 2.449 1.777 ( -0.000 0.000 2.449) 2.449 2.170 ( -0.000 0.000 -13.125) 13.125 2.170 ( -0.000 0.000 13.125) 13.125 2.546 ( -0.000 0.000 -0.815) 0.815 2.546 ( -0.000 0.000 0.815) 0.815 2.560 ( -0.000 0.000 -0.144) 0.144 2.560 ( -0.000 0.000 0.144) 0.144 3.014 ( -0.000 0.000 -1.332) 1.332 3.014 ( -0.000 0.000 1.332) 1.332 3.612 ( -0.000 0.000 -0.230) 0.230 3.612 ( -0.000 0.000 0.230) 0.230 3.657 ( -0.000 0.000 -6.069) 6.069 3.657 ( -0.000 0.000 6.069) 6.069 3.720 ( -0.000 0.000 -0.096) 0.096 3.720 ( -0.000 0.000 0.096) 0.096 3.932 ( -0.000 0.000 -0.490) 0.490 3.932 ( -0.000 0.000 0.490) 0.490 4.569 ( -0.000 0.000 -8.853) 8.853 4.569 ( -0.000 0.000 8.853) 8.853 5.112 ( -0.000 0.000 -0.553) 0.553 5.112 ( -0.000 0.000 0.553) 0.553 =================== 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 31.849 20.514 16.474 0.000 0.000 -0.000 3/20736 20.0 9.375 3.906 5.776 0.000 0.000 -0.000 3/20736 30.0 5.642 2.058 3.806 0.000 0.000 -0.000 3/20736 40.0 4.133 1.414 2.916 0.000 0.000 -0.000 3/20736 50.0 3.305 1.088 2.387 0.000 0.000 -0.000 3/20736 60.0 2.774 0.889 2.030 0.000 0.000 -0.000 3/20736 70.0 2.398 0.753 1.770 0.000 0.000 -0.000 3/20736 80.0 2.115 0.655 1.571 0.000 0.000 -0.000 3/20736 90.0 1.894 0.580 1.413 0.000 0.000 -0.000 3/20736 100.0 1.715 0.521 1.283 0.000 0.000 -0.000 3/20736 110.0 1.567 0.473 1.176 0.000 0.000 -0.000 3/20736 120.0 1.443 0.433 1.085 0.000 0.000 -0.000 3/20736 130.0 1.337 0.400 1.007 0.000 0.000 -0.000 3/20736 140.0 1.246 0.371 0.939 0.000 0.000 -0.000 3/20736 150.0 1.166 0.346 0.880 0.000 0.000 -0.000 3/20736 160.0 1.096 0.325 0.828 0.000 0.000 -0.000 3/20736 170.0 1.034 0.306 0.782 0.000 0.000 -0.000 3/20736 180.0 0.978 0.289 0.740 0.000 0.000 -0.000 3/20736 190.0 0.928 0.273 0.703 0.000 0.000 -0.000 3/20736 200.0 0.883 0.260 0.669 0.000 0.000 -0.000 3/20736 210.0 0.842 0.247 0.638 0.000 0.000 -0.000 3/20736 220.0 0.805 0.236 0.610 0.000 0.000 -0.000 3/20736 230.0 0.771 0.226 0.584 0.000 0.000 -0.000 3/20736 240.0 0.740 0.217 0.561 0.000 0.000 -0.000 3/20736 250.0 0.711 0.208 0.539 0.000 0.000 -0.000 3/20736 260.0 0.684 0.200 0.519 0.000 0.000 -0.000 3/20736 270.0 0.659 0.193 0.500 0.000 0.000 -0.000 3/20736 280.0 0.636 0.186 0.483 0.000 0.000 -0.000 3/20736 290.0 0.614 0.179 0.466 0.000 0.000 -0.000 3/20736 300.0 0.594 0.173 0.451 0.000 0.000 -0.000 3/20736 310.0 0.575 0.168 0.437 0.000 0.000 -0.000 3/20736 320.0 0.558 0.163 0.424 0.000 0.000 -0.000 3/20736 330.0 0.541 0.158 0.411 0.000 0.000 -0.000 3/20736 340.0 0.525 0.153 0.399 0.000 0.000 -0.000 3/20736 350.0 0.511 0.149 0.388 0.000 0.000 -0.000 3/20736 360.0 0.497 0.145 0.377 0.000 0.000 -0.000 3/20736 370.0 0.483 0.141 0.367 0.000 0.000 -0.000 3/20736 380.0 0.471 0.137 0.358 0.000 0.000 -0.000 3/20736 390.0 0.459 0.133 0.349 0.000 0.000 -0.000 3/20736 400.0 0.448 0.130 0.340 0.000 0.000 -0.000 3/20736 410.0 0.437 0.127 0.332 0.000 0.000 -0.000 3/20736 420.0 0.427 0.124 0.324 0.000 0.000 -0.000 3/20736 430.0 0.417 0.121 0.317 0.000 0.000 -0.000 3/20736 440.0 0.407 0.118 0.310 0.000 0.000 -0.000 3/20736 450.0 0.398 0.116 0.303 0.000 0.000 -0.000 3/20736 460.0 0.390 0.113 0.296 0.000 0.000 -0.000 3/20736 470.0 0.382 0.111 0.290 0.000 0.000 -0.000 3/20736 480.0 0.374 0.108 0.284 0.000 0.000 -0.000 3/20736 490.0 0.366 0.106 0.278 0.000 0.000 -0.000 3/20736 500.0 0.359 0.104 0.273 0.000 0.000 -0.000 3/20736 510.0 0.352 0.102 0.268 0.000 0.000 -0.000 3/20736 520.0 0.345 0.100 0.263 0.000 0.000 -0.000 3/20736 530.0 0.339 0.098 0.258 0.000 0.000 -0.000 3/20736 540.0 0.333 0.096 0.253 0.000 0.000 -0.000 3/20736 550.0 0.327 0.095 0.248 0.000 0.000 -0.000 3/20736 560.0 0.321 0.093 0.244 0.000 0.000 -0.000 3/20736 570.0 0.315 0.091 0.240 0.000 0.000 -0.000 3/20736 580.0 0.310 0.090 0.236 0.000 0.000 -0.000 3/20736 590.0 0.305 0.088 0.232 0.000 0.000 -0.000 3/20736 600.0 0.300 0.087 0.228 0.000 0.000 -0.000 3/20736 610.0 0.295 0.085 0.224 0.000 0.000 -0.000 3/20736 620.0 0.290 0.084 0.221 0.000 0.000 -0.000 3/20736 630.0 0.285 0.083 0.217 0.000 0.000 -0.000 3/20736 640.0 0.281 0.081 0.214 0.000 0.000 -0.000 3/20736 650.0 0.277 0.080 0.211 0.000 0.000 -0.000 3/20736 660.0 0.273 0.079 0.207 0.000 0.000 -0.000 3/20736 670.0 0.268 0.078 0.204 0.000 0.000 -0.000 3/20736 680.0 0.265 0.077 0.201 0.000 0.000 -0.000 3/20736 690.0 0.261 0.076 0.198 0.000 0.000 -0.000 3/20736 700.0 0.257 0.074 0.196 0.000 0.000 -0.000 3/20736 710.0 0.253 0.073 0.193 0.000 0.000 -0.000 3/20736 720.0 0.250 0.072 0.190 0.000 0.000 -0.000 3/20736 730.0 0.247 0.071 0.188 0.000 0.000 -0.000 3/20736 740.0 0.243 0.070 0.185 0.000 0.000 -0.000 3/20736 750.0 0.240 0.069 0.183 0.000 0.000 -0.000 3/20736 760.0 0.237 0.069 0.180 0.000 0.000 -0.000 3/20736 770.0 0.234 0.068 0.178 0.000 0.000 -0.000 3/20736 780.0 0.231 0.067 0.176 0.000 0.000 -0.000 3/20736 790.0 0.228 0.066 0.173 0.000 0.000 -0.000 3/20736 800.0 0.225 0.065 0.171 0.000 0.000 -0.000 3/20736 810.0 0.222 0.064 0.169 0.000 0.000 -0.000 3/20736 820.0 0.220 0.064 0.167 0.000 0.000 -0.000 3/20736 830.0 0.217 0.063 0.165 0.000 0.000 -0.000 3/20736 840.0 0.214 0.062 0.163 0.000 0.000 -0.000 3/20736 850.0 0.212 0.061 0.161 0.000 0.000 -0.000 3/20736 860.0 0.209 0.061 0.159 0.000 0.000 -0.000 3/20736 870.0 0.207 0.060 0.158 0.000 0.000 -0.000 3/20736 880.0 0.205 0.059 0.156 0.000 0.000 -0.000 3/20736 890.0 0.202 0.059 0.154 0.000 0.000 -0.000 3/20736 900.0 0.200 0.058 0.152 0.000 0.000 -0.000 3/20736 910.0 0.198 0.057 0.151 0.000 0.000 -0.000 3/20736 920.0 0.196 0.057 0.149 0.000 0.000 -0.000 3/20736 930.0 0.194 0.056 0.147 0.000 0.000 -0.000 3/20736 940.0 0.192 0.055 0.146 0.000 0.000 -0.000 3/20736 950.0 0.190 0.055 0.144 0.000 0.000 -0.000 3/20736 960.0 0.188 0.054 0.143 0.000 0.000 -0.000 3/20736 970.0 0.186 0.054 0.141 0.000 0.000 -0.000 3/20736 980.0 0.184 0.053 0.140 0.000 0.000 -0.000 3/20736 990.0 0.182 0.053 0.139 0.000 0.000 -0.000 3/20736 1000.0 0.180 0.052 0.137 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 00:08:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|