----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:22:04]------------------------- 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 2.186487665000000 -7.314531435000000 0.000000000000000 b 2.186487665000000 7.314531435000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233272280000000 Atomic positions (fractional): *1 Cu 0.96745755316754 0.03254244683247 0.75000000000000 63.546 2 Cu 0.03254244683246 0.96745755316754 0.25000000000000 63.546 *3 Te 0.13803303607199 0.86196696392801 0.43931777784336 127.600 4 Te 0.86196696392801 0.13803303607199 0.56068222215664 127.600 5 Te 0.86196696392801 0.13803303607199 0.93931777784336 127.600 6 Te 0.13803303607199 0.86196696392801 0.06068222215664 127.600 *7 Te 0.57018262608094 0.42981737391906 0.75000000000000 127.600 8 Te 0.42981737391906 0.57018262608094 0.25000000000000 127.600 *9 Ba 0.74998016524817 0.25001983475183 0.25000000000000 137.327 10 Ba 0.25001983475183 0.74998016524817 0.75000000000000 137.327 *11 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 12 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.372975329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.629062870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233272280000000 Atomic positions (fractional): *1 Cu 0.00000000000000 0.03254244683247 0.75000000000000 63.546 > 1 2 Cu 0.50000000000000 0.46745755316754 0.25000000000000 63.546 > 2 3 Cu 0.50000000000000 0.53254244683246 0.75000000000000 63.546 > 1 4 Cu 0.00000000000000 0.96745755316754 0.25000000000000 63.546 > 2 *5 Te 0.50000000000000 0.36196696392801 0.43931777784336 127.600 > 3 6 Te 0.00000000000000 0.13803303607199 0.56068222215664 127.600 > 4 7 Te 0.00000000000000 0.13803303607199 0.93931777784336 127.600 > 5 8 Te 0.50000000000000 0.36196696392801 0.06068222215664 127.600 > 6 *9 Te 0.00000000000000 0.42981737391906 0.75000000000000 127.600 > 7 10 Te 0.50000000000000 0.07018262608094 0.25000000000000 127.600 > 8 11 Te 0.00000000000000 0.86196696392801 0.43931777784336 127.600 > 3 12 Te 0.50000000000000 0.63803303607199 0.56068222215664 127.600 > 4 13 Te 0.50000000000000 0.63803303607199 0.93931777784336 127.600 > 5 14 Te 0.00000000000000 0.86196696392801 0.06068222215664 127.600 > 6 15 Te 0.50000000000000 0.92981737391906 0.75000000000000 127.600 > 7 16 Te 0.00000000000000 0.57018262608094 0.25000000000000 127.600 > 8 *17 Ba 0.00000000000000 0.25001983475183 0.25000000000000 137.327 > 9 18 Ba 0.50000000000000 0.24998016524817 0.75000000000000 137.327 > 10 19 Ba 0.50000000000000 0.75001983475183 0.25000000000000 137.327 > 9 20 Ba 0.00000000000000 0.74998016524817 0.75000000000000 137.327 > 10 *21 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 11 22 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 12 23 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 11 24 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.118925989999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.629062870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.466544559999999 Atomic positions (fractional): *1 Cu 0.00000000000000 0.03254244683247 0.37500000000000 63.546 > 1 2 Cu 0.33333333333333 0.03254244683247 0.37500000000000 63.546 > 1 3 Cu 0.66666666666667 0.03254244683247 0.37500000000000 63.546 > 1 4 Cu 0.00000000000000 0.03254244683247 0.87500000000000 63.546 > 1 5 Cu 0.33333333333333 0.03254244683247 0.87500000000000 63.546 > 1 6 Cu 0.66666666666667 0.03254244683247 0.87500000000000 63.546 > 1 7 Cu 0.16666666666667 0.46745755316754 0.12500000000000 63.546 > 2 8 Cu 0.50000000000000 0.46745755316754 0.12500000000000 63.546 > 2 9 Cu 0.83333333333333 0.46745755316754 0.12500000000000 63.546 > 2 10 Cu 0.16666666666667 0.46745755316754 0.62500000000000 63.546 > 2 11 Cu 0.50000000000000 0.46745755316754 0.62500000000000 63.546 > 2 12 Cu 0.83333333333333 0.46745755316754 0.62500000000000 63.546 > 2 13 Cu 0.16666666666667 0.53254244683246 0.37500000000000 63.546 > 1 14 Cu 0.50000000000000 0.53254244683246 0.37500000000000 63.546 > 1 15 Cu 0.83333333333333 0.53254244683246 0.37500000000000 63.546 > 1 16 Cu 0.16666666666667 0.53254244683246 0.87500000000000 63.546 > 1 17 Cu 0.50000000000000 0.53254244683246 0.87500000000000 63.546 > 1 18 Cu 0.83333333333333 0.53254244683246 0.87500000000000 63.546 > 1 19 Cu 0.00000000000000 0.96745755316754 0.12500000000000 63.546 > 2 20 Cu 0.33333333333333 0.96745755316754 0.12500000000000 63.546 > 2 21 Cu 0.66666666666667 0.96745755316754 0.12500000000000 63.546 > 2 22 Cu 0.00000000000000 0.96745755316754 0.62500000000000 63.546 > 2 23 Cu 0.33333333333333 0.96745755316754 0.62500000000000 63.546 > 2 24 Cu 0.66666666666667 0.96745755316754 0.62500000000000 63.546 > 2 *25 Te 0.16666666666667 0.36196696392801 0.21965888892168 127.600 > 3 26 Te 0.50000000000000 0.36196696392801 0.21965888892168 127.600 > 3 27 Te 0.83333333333333 0.36196696392801 0.21965888892168 127.600 > 3 28 Te 0.16666666666667 0.36196696392801 0.71965888892168 127.600 > 3 29 Te 0.50000000000000 0.36196696392801 0.71965888892168 127.600 > 3 30 Te 0.83333333333333 0.36196696392801 0.71965888892168 127.600 > 3 31 Te 0.00000000000000 0.13803303607199 0.28034111107832 127.600 > 4 32 Te 0.33333333333333 0.13803303607199 0.28034111107832 127.600 > 4 33 Te 0.66666666666667 0.13803303607199 0.28034111107832 127.600 > 4 34 Te 0.00000000000000 0.13803303607199 0.78034111107832 127.600 > 4 35 Te 0.33333333333333 0.13803303607199 0.78034111107832 127.600 > 4 36 Te 0.66666666666667 0.13803303607199 0.78034111107832 127.600 > 4 37 Te 0.00000000000000 0.13803303607199 0.46965888892168 127.600 > 5 38 Te 0.33333333333333 0.13803303607199 0.46965888892168 127.600 > 5 39 Te 0.66666666666667 0.13803303607199 0.46965888892168 127.600 > 5 40 Te 0.00000000000000 0.13803303607199 0.96965888892168 127.600 > 5 41 Te 0.33333333333333 0.13803303607199 0.96965888892168 127.600 > 5 42 Te 0.66666666666667 0.13803303607199 0.96965888892168 127.600 > 5 43 Te 0.16666666666667 0.36196696392801 0.03034111107832 127.600 > 6 44 Te 0.50000000000000 0.36196696392801 0.03034111107832 127.600 > 6 45 Te 0.83333333333333 0.36196696392801 0.03034111107832 127.600 > 6 46 Te 0.16666666666667 0.36196696392801 0.53034111107832 127.600 > 6 47 Te 0.50000000000000 0.36196696392801 0.53034111107832 127.600 > 6 48 Te 0.83333333333333 0.36196696392801 0.53034111107832 127.600 > 6 *49 Te 0.00000000000000 0.42981737391906 0.37500000000000 127.600 > 7 50 Te 0.33333333333333 0.42981737391906 0.37500000000000 127.600 > 7 51 Te 0.66666666666667 0.42981737391906 0.37500000000000 127.600 > 7 52 Te 0.00000000000000 0.42981737391906 0.87500000000000 127.600 > 7 53 Te 0.33333333333333 0.42981737391906 0.87500000000000 127.600 > 7 54 Te 0.66666666666667 0.42981737391906 0.87500000000000 127.600 > 7 55 Te 0.16666666666667 0.07018262608094 0.12500000000000 127.600 > 8 56 Te 0.50000000000000 0.07018262608094 0.12500000000000 127.600 > 8 57 Te 0.83333333333333 0.07018262608094 0.12500000000000 127.600 > 8 58 Te 0.16666666666667 0.07018262608094 0.62500000000000 127.600 > 8 59 Te 0.50000000000000 0.07018262608094 0.62500000000000 127.600 > 8 60 Te 0.83333333333333 0.07018262608094 0.62500000000000 127.600 > 8 61 Te 0.00000000000000 0.86196696392801 0.21965888892168 127.600 > 3 62 Te 0.33333333333333 0.86196696392801 0.21965888892168 127.600 > 3 63 Te 0.66666666666667 0.86196696392801 0.21965888892168 127.600 > 3 64 Te 0.00000000000000 0.86196696392801 0.71965888892168 127.600 > 3 65 Te 0.33333333333333 0.86196696392801 0.71965888892168 127.600 > 3 66 Te 0.66666666666667 0.86196696392801 0.71965888892168 127.600 > 3 67 Te 0.16666666666667 0.63803303607199 0.28034111107832 127.600 > 4 68 Te 0.50000000000000 0.63803303607199 0.28034111107832 127.600 > 4 69 Te 0.83333333333333 0.63803303607199 0.28034111107832 127.600 > 4 70 Te 0.16666666666667 0.63803303607199 0.78034111107832 127.600 > 4 71 Te 0.50000000000000 0.63803303607199 0.78034111107832 127.600 > 4 72 Te 0.83333333333333 0.63803303607199 0.78034111107832 127.600 > 4 73 Te 0.16666666666667 0.63803303607199 0.46965888892168 127.600 > 5 74 Te 0.50000000000000 0.63803303607199 0.46965888892168 127.600 > 5 75 Te 0.83333333333333 0.63803303607199 0.46965888892168 127.600 > 5 76 Te 0.16666666666667 0.63803303607199 0.96965888892168 127.600 > 5 77 Te 0.50000000000000 0.63803303607199 0.96965888892168 127.600 > 5 78 Te 0.83333333333333 0.63803303607199 0.96965888892168 127.600 > 5 79 Te 0.00000000000000 0.86196696392801 0.03034111107832 127.600 > 6 80 Te 0.33333333333333 0.86196696392801 0.03034111107832 127.600 > 6 81 Te 0.66666666666667 0.86196696392801 0.03034111107832 127.600 > 6 82 Te 0.00000000000000 0.86196696392801 0.53034111107832 127.600 > 6 83 Te 0.33333333333333 0.86196696392801 0.53034111107832 127.600 > 6 84 Te 0.66666666666667 0.86196696392801 0.53034111107832 127.600 > 6 85 Te 0.16666666666667 0.92981737391906 0.37500000000000 127.600 > 7 86 Te 0.50000000000000 0.92981737391906 0.37500000000000 127.600 > 7 87 Te 0.83333333333333 0.92981737391906 0.37500000000000 127.600 > 7 88 Te 0.16666666666667 0.92981737391906 0.87500000000000 127.600 > 7 89 Te 0.50000000000000 0.92981737391906 0.87500000000000 127.600 > 7 90 Te 0.83333333333333 0.92981737391906 0.87500000000000 127.600 > 7 91 Te 0.00000000000000 0.57018262608094 0.12500000000000 127.600 > 8 92 Te 0.33333333333333 0.57018262608094 0.12500000000000 127.600 > 8 93 Te 0.66666666666667 0.57018262608094 0.12500000000000 127.600 > 8 94 Te 0.00000000000000 0.57018262608094 0.62500000000000 127.600 > 8 95 Te 0.33333333333333 0.57018262608094 0.62500000000000 127.600 > 8 96 Te 0.66666666666667 0.57018262608094 0.62500000000000 127.600 > 8 *97 Ba 0.00000000000000 0.25001983475183 0.12500000000000 137.327 > 9 98 Ba 0.33333333333333 0.25001983475183 0.12500000000000 137.327 > 9 99 Ba 0.66666666666667 0.25001983475183 0.12500000000000 137.327 > 9 100 Ba 0.00000000000000 0.25001983475183 0.62500000000000 137.327 > 9 101 Ba 0.33333333333333 0.25001983475183 0.62500000000000 137.327 > 9 102 Ba 0.66666666666667 0.25001983475183 0.62500000000000 137.327 > 9 103 Ba 0.16666666666667 0.24998016524817 0.37500000000000 137.327 > 10 104 Ba 0.50000000000000 0.24998016524817 0.37500000000000 137.327 > 10 105 Ba 0.83333333333333 0.24998016524817 0.37500000000000 137.327 > 10 106 Ba 0.16666666666667 0.24998016524817 0.87500000000000 137.327 > 10 107 Ba 0.50000000000000 0.24998016524817 0.87500000000000 137.327 > 10 108 Ba 0.83333333333333 0.24998016524817 0.87500000000000 137.327 > 10 109 Ba 0.16666666666667 0.75001983475183 0.12500000000000 137.327 > 9 110 Ba 0.50000000000000 0.75001983475183 0.12500000000000 137.327 > 9 111 Ba 0.83333333333333 0.75001983475183 0.12500000000000 137.327 > 9 112 Ba 0.16666666666667 0.75001983475183 0.62500000000000 137.327 > 9 113 Ba 0.50000000000000 0.75001983475183 0.62500000000000 137.327 > 9 114 Ba 0.83333333333333 0.75001983475183 0.62500000000000 137.327 > 9 115 Ba 0.00000000000000 0.74998016524817 0.37500000000000 137.327 > 10 116 Ba 0.33333333333333 0.74998016524817 0.37500000000000 137.327 > 10 117 Ba 0.66666666666667 0.74998016524817 0.37500000000000 137.327 > 10 118 Ba 0.00000000000000 0.74998016524817 0.87500000000000 137.327 > 10 119 Ba 0.33333333333333 0.74998016524817 0.87500000000000 137.327 > 10 120 Ba 0.66666666666667 0.74998016524817 0.87500000000000 137.327 > 10 *121 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 11 122 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 11 123 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 11 124 Dy 0.16666666666667 0.00000000000000 0.75000000000000 162.500 > 11 125 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 11 126 Dy 0.83333333333333 0.00000000000000 0.75000000000000 162.500 > 11 127 Dy 0.16666666666667 0.00000000000000 0.00000000000000 162.500 > 12 128 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 12 129 Dy 0.83333333333333 0.00000000000000 0.00000000000000 162.500 > 12 130 Dy 0.16666666666667 0.00000000000000 0.50000000000000 162.500 > 12 131 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 12 132 Dy 0.83333333333333 0.00000000000000 0.50000000000000 162.500 > 12 133 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 11 134 Dy 0.33333333333333 0.50000000000000 0.25000000000000 162.500 > 11 135 Dy 0.66666666666667 0.50000000000000 0.25000000000000 162.500 > 11 136 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 11 137 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 11 138 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 11 139 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 12 140 Dy 0.33333333333333 0.50000000000000 0.00000000000000 162.500 > 12 141 Dy 0.66666666666667 0.50000000000000 0.00000000000000 162.500 > 12 142 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 12 143 Dy 0.33333333333333 0.50000000000000 0.50000000000000 162.500 > 12 144 Dy 0.66666666666667 0.50000000000000 0.50000000000000 162.500 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3778175 0.0000000 0.0000000 0.0000000 9.0217171 0.0000000 0.0000000 0.0000000 10.9157752 -------------------------- Born effective charges -------------------------- 1 Cu 0.7277764 0.0000000 0.0000000 0.0000000 0.3405110 0.0000000 0.0000000 0.0000000 0.6118666 2 Cu 0.7277764 0.0000000 0.0000000 0.0000000 0.3405110 0.0000000 0.0000000 0.0000000 0.6118666 3 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 -0.2750125 0.0000000 -0.4109286 -2.3356917 4 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 -0.2750125 0.0000000 -0.4109286 -2.3356917 5 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 0.2750125 0.0000000 0.4109286 -2.3356917 6 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 0.2750125 0.0000000 0.4109286 -2.3356917 7 Te -1.8073697 0.0000000 0.0000000 0.0000000 -1.9517630 0.0000000 0.0000000 0.0000000 -3.7685428 8 Te -1.8073697 0.0000000 0.0000000 0.0000000 -1.9517630 0.0000000 0.0000000 0.0000000 -3.7685428 9 Ba 2.8803312 0.0000000 0.0000000 0.0000000 3.6819044 0.0000000 0.0000000 0.0000000 2.7699998 10 Ba 2.8803312 0.0000000 0.0000000 0.0000000 3.6819044 0.0000000 0.0000000 0.0000000 2.7699998 11 Dy 5.4647505 0.0000000 0.0000000 0.0000000 2.4170946 0.3090371 0.0000000 0.4525757 5.0580598 12 Dy 5.4647505 0.0000000 0.0000000 0.0000000 2.4170946 -0.3090371 0.0000000 -0.4525757 5.0580598 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 1.612 Solver_block: 200 / 240 - Time: 1.630 Solver_block: 240 / 240 - Time: 0.733 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.004 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:22:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:22]------------------------- 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 2.186487665000000 -7.314531435000000 0.000000000000000 b 2.186487665000000 7.314531435000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233272280000000 Atomic positions (fractional): 1 Cu 0.96745755316754 0.03254244683247 0.75000000000000 63.546 2 Cu 0.03254244683246 0.96745755316754 0.25000000000000 63.546 3 Te 0.13803303607199 0.86196696392801 0.43931777784336 127.600 4 Te 0.86196696392801 0.13803303607199 0.56068222215664 127.600 5 Te 0.86196696392801 0.13803303607199 0.93931777784336 127.600 6 Te 0.13803303607199 0.86196696392801 0.06068222215664 127.600 7 Te 0.57018262608094 0.42981737391906 0.75000000000000 127.600 8 Te 0.42981737391906 0.57018262608094 0.25000000000000 127.600 9 Ba 0.74998016524817 0.25001983475183 0.25000000000000 137.327 10 Ba 0.25001983475183 0.74998016524817 0.75000000000000 137.327 11 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 12 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.118925989999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.629062870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.466544559999999 Atomic positions (fractional): 1 Cu 0.00000000000000 0.03254244683247 0.37500000000000 63.546 > 1 2 Cu 0.33333333333333 0.03254244683247 0.37500000000000 63.546 > 1 3 Cu 0.66666666666667 0.03254244683247 0.37500000000000 63.546 > 1 4 Cu 0.00000000000000 0.03254244683247 0.87500000000000 63.546 > 1 5 Cu 0.33333333333333 0.03254244683247 0.87500000000000 63.546 > 1 6 Cu 0.66666666666667 0.03254244683247 0.87500000000000 63.546 > 1 7 Cu 0.16666666666667 0.46745755316754 0.12500000000000 63.546 > 7 8 Cu 0.50000000000000 0.46745755316754 0.12500000000000 63.546 > 7 9 Cu 0.83333333333333 0.46745755316754 0.12500000000000 63.546 > 7 10 Cu 0.16666666666667 0.46745755316754 0.62500000000000 63.546 > 7 11 Cu 0.50000000000000 0.46745755316754 0.62500000000000 63.546 > 7 12 Cu 0.83333333333333 0.46745755316754 0.62500000000000 63.546 > 7 13 Cu 0.16666666666667 0.53254244683246 0.37500000000000 63.546 > 1 14 Cu 0.50000000000000 0.53254244683246 0.37500000000000 63.546 > 1 15 Cu 0.83333333333333 0.53254244683246 0.37500000000000 63.546 > 1 16 Cu 0.16666666666667 0.53254244683246 0.87500000000000 63.546 > 1 17 Cu 0.50000000000000 0.53254244683246 0.87500000000000 63.546 > 1 18 Cu 0.83333333333333 0.53254244683246 0.87500000000000 63.546 > 1 19 Cu 0.00000000000000 0.96745755316754 0.12500000000000 63.546 > 7 20 Cu 0.33333333333333 0.96745755316754 0.12500000000000 63.546 > 7 21 Cu 0.66666666666667 0.96745755316754 0.12500000000000 63.546 > 7 22 Cu 0.00000000000000 0.96745755316754 0.62500000000000 63.546 > 7 23 Cu 0.33333333333333 0.96745755316754 0.62500000000000 63.546 > 7 24 Cu 0.66666666666667 0.96745755316754 0.62500000000000 63.546 > 7 25 Te 0.16666666666667 0.36196696392801 0.21965888892168 127.600 > 25 26 Te 0.50000000000000 0.36196696392801 0.21965888892168 127.600 > 25 27 Te 0.83333333333333 0.36196696392801 0.21965888892168 127.600 > 25 28 Te 0.16666666666667 0.36196696392801 0.71965888892168 127.600 > 25 29 Te 0.50000000000000 0.36196696392801 0.71965888892168 127.600 > 25 30 Te 0.83333333333333 0.36196696392801 0.71965888892168 127.600 > 25 31 Te 0.00000000000000 0.13803303607199 0.28034111107832 127.600 > 31 32 Te 0.33333333333333 0.13803303607199 0.28034111107832 127.600 > 31 33 Te 0.66666666666667 0.13803303607199 0.28034111107832 127.600 > 31 34 Te 0.00000000000000 0.13803303607199 0.78034111107832 127.600 > 31 35 Te 0.33333333333333 0.13803303607199 0.78034111107832 127.600 > 31 36 Te 0.66666666666667 0.13803303607199 0.78034111107832 127.600 > 31 37 Te 0.00000000000000 0.13803303607199 0.46965888892168 127.600 > 37 38 Te 0.33333333333333 0.13803303607199 0.46965888892168 127.600 > 37 39 Te 0.66666666666667 0.13803303607199 0.46965888892168 127.600 > 37 40 Te 0.00000000000000 0.13803303607199 0.96965888892168 127.600 > 37 41 Te 0.33333333333333 0.13803303607199 0.96965888892168 127.600 > 37 42 Te 0.66666666666667 0.13803303607199 0.96965888892168 127.600 > 37 43 Te 0.16666666666667 0.36196696392801 0.03034111107832 127.600 > 43 44 Te 0.50000000000000 0.36196696392801 0.03034111107832 127.600 > 43 45 Te 0.83333333333333 0.36196696392801 0.03034111107832 127.600 > 43 46 Te 0.16666666666667 0.36196696392801 0.53034111107832 127.600 > 43 47 Te 0.50000000000000 0.36196696392801 0.53034111107832 127.600 > 43 48 Te 0.83333333333333 0.36196696392801 0.53034111107832 127.600 > 43 49 Te 0.00000000000000 0.42981737391906 0.37500000000000 127.600 > 49 50 Te 0.33333333333333 0.42981737391906 0.37500000000000 127.600 > 49 51 Te 0.66666666666667 0.42981737391906 0.37500000000000 127.600 > 49 52 Te 0.00000000000000 0.42981737391906 0.87500000000000 127.600 > 49 53 Te 0.33333333333333 0.42981737391906 0.87500000000000 127.600 > 49 54 Te 0.66666666666667 0.42981737391906 0.87500000000000 127.600 > 49 55 Te 0.16666666666667 0.07018262608094 0.12500000000000 127.600 > 55 56 Te 0.50000000000000 0.07018262608094 0.12500000000000 127.600 > 55 57 Te 0.83333333333333 0.07018262608094 0.12500000000000 127.600 > 55 58 Te 0.16666666666667 0.07018262608094 0.62500000000000 127.600 > 55 59 Te 0.50000000000000 0.07018262608094 0.62500000000000 127.600 > 55 60 Te 0.83333333333333 0.07018262608094 0.62500000000000 127.600 > 55 61 Te 0.00000000000000 0.86196696392801 0.21965888892168 127.600 > 25 62 Te 0.33333333333333 0.86196696392801 0.21965888892168 127.600 > 25 63 Te 0.66666666666667 0.86196696392801 0.21965888892168 127.600 > 25 64 Te 0.00000000000000 0.86196696392801 0.71965888892168 127.600 > 25 65 Te 0.33333333333333 0.86196696392801 0.71965888892168 127.600 > 25 66 Te 0.66666666666667 0.86196696392801 0.71965888892168 127.600 > 25 67 Te 0.16666666666667 0.63803303607199 0.28034111107832 127.600 > 31 68 Te 0.50000000000000 0.63803303607199 0.28034111107832 127.600 > 31 69 Te 0.83333333333333 0.63803303607199 0.28034111107832 127.600 > 31 70 Te 0.16666666666667 0.63803303607199 0.78034111107832 127.600 > 31 71 Te 0.50000000000000 0.63803303607199 0.78034111107832 127.600 > 31 72 Te 0.83333333333333 0.63803303607199 0.78034111107832 127.600 > 31 73 Te 0.16666666666667 0.63803303607199 0.46965888892168 127.600 > 37 74 Te 0.50000000000000 0.63803303607199 0.46965888892168 127.600 > 37 75 Te 0.83333333333333 0.63803303607199 0.46965888892168 127.600 > 37 76 Te 0.16666666666667 0.63803303607199 0.96965888892168 127.600 > 37 77 Te 0.50000000000000 0.63803303607199 0.96965888892168 127.600 > 37 78 Te 0.83333333333333 0.63803303607199 0.96965888892168 127.600 > 37 79 Te 0.00000000000000 0.86196696392801 0.03034111107832 127.600 > 43 80 Te 0.33333333333333 0.86196696392801 0.03034111107832 127.600 > 43 81 Te 0.66666666666667 0.86196696392801 0.03034111107832 127.600 > 43 82 Te 0.00000000000000 0.86196696392801 0.53034111107832 127.600 > 43 83 Te 0.33333333333333 0.86196696392801 0.53034111107832 127.600 > 43 84 Te 0.66666666666667 0.86196696392801 0.53034111107832 127.600 > 43 85 Te 0.16666666666667 0.92981737391906 0.37500000000000 127.600 > 49 86 Te 0.50000000000000 0.92981737391906 0.37500000000000 127.600 > 49 87 Te 0.83333333333333 0.92981737391906 0.37500000000000 127.600 > 49 88 Te 0.16666666666667 0.92981737391906 0.87500000000000 127.600 > 49 89 Te 0.50000000000000 0.92981737391906 0.87500000000000 127.600 > 49 90 Te 0.83333333333333 0.92981737391906 0.87500000000000 127.600 > 49 91 Te 0.00000000000000 0.57018262608094 0.12500000000000 127.600 > 55 92 Te 0.33333333333333 0.57018262608094 0.12500000000000 127.600 > 55 93 Te 0.66666666666667 0.57018262608094 0.12500000000000 127.600 > 55 94 Te 0.00000000000000 0.57018262608094 0.62500000000000 127.600 > 55 95 Te 0.33333333333333 0.57018262608094 0.62500000000000 127.600 > 55 96 Te 0.66666666666667 0.57018262608094 0.62500000000000 127.600 > 55 97 Ba 0.00000000000000 0.25001983475183 0.12500000000000 137.327 > 97 98 Ba 0.33333333333333 0.25001983475183 0.12500000000000 137.327 > 97 99 Ba 0.66666666666667 0.25001983475183 0.12500000000000 137.327 > 97 100 Ba 0.00000000000000 0.25001983475183 0.62500000000000 137.327 > 97 101 Ba 0.33333333333333 0.25001983475183 0.62500000000000 137.327 > 97 102 Ba 0.66666666666667 0.25001983475183 0.62500000000000 137.327 > 97 103 Ba 0.16666666666667 0.24998016524817 0.37500000000000 137.327 > 103 104 Ba 0.50000000000000 0.24998016524817 0.37500000000000 137.327 > 103 105 Ba 0.83333333333333 0.24998016524817 0.37500000000000 137.327 > 103 106 Ba 0.16666666666667 0.24998016524817 0.87500000000000 137.327 > 103 107 Ba 0.50000000000000 0.24998016524817 0.87500000000000 137.327 > 103 108 Ba 0.83333333333333 0.24998016524817 0.87500000000000 137.327 > 103 109 Ba 0.16666666666667 0.75001983475183 0.12500000000000 137.327 > 97 110 Ba 0.50000000000000 0.75001983475183 0.12500000000000 137.327 > 97 111 Ba 0.83333333333333 0.75001983475183 0.12500000000000 137.327 > 97 112 Ba 0.16666666666667 0.75001983475183 0.62500000000000 137.327 > 97 113 Ba 0.50000000000000 0.75001983475183 0.62500000000000 137.327 > 97 114 Ba 0.83333333333333 0.75001983475183 0.62500000000000 137.327 > 97 115 Ba 0.00000000000000 0.74998016524817 0.37500000000000 137.327 > 103 116 Ba 0.33333333333333 0.74998016524817 0.37500000000000 137.327 > 103 117 Ba 0.66666666666667 0.74998016524817 0.37500000000000 137.327 > 103 118 Ba 0.00000000000000 0.74998016524817 0.87500000000000 137.327 > 103 119 Ba 0.33333333333333 0.74998016524817 0.87500000000000 137.327 > 103 120 Ba 0.66666666666667 0.74998016524817 0.87500000000000 137.327 > 103 121 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 121 122 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 121 123 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 121 124 Dy 0.16666666666667 0.00000000000000 0.75000000000000 162.500 > 121 125 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 121 126 Dy 0.83333333333333 0.00000000000000 0.75000000000000 162.500 > 121 127 Dy 0.16666666666667 0.00000000000000 0.00000000000000 162.500 > 127 128 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 127 129 Dy 0.83333333333333 0.00000000000000 0.00000000000000 162.500 > 127 130 Dy 0.16666666666667 0.00000000000000 0.50000000000000 162.500 > 127 131 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 127 132 Dy 0.83333333333333 0.00000000000000 0.50000000000000 162.500 > 127 133 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 121 134 Dy 0.33333333333333 0.50000000000000 0.25000000000000 162.500 > 121 135 Dy 0.66666666666667 0.50000000000000 0.25000000000000 162.500 > 121 136 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 121 137 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 121 138 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 121 139 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 127 140 Dy 0.33333333333333 0.50000000000000 0.00000000000000 162.500 > 127 141 Dy 0.66666666666667 0.50000000000000 0.00000000000000 162.500 > 127 142 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 127 143 Dy 0.33333333333333 0.50000000000000 0.50000000000000 162.500 > 127 144 Dy 0.66666666666667 0.50000000000000 0.50000000000000 162.500 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3778175 0.0000000 0.0000000 0.0000000 9.0217171 0.0000000 0.0000000 0.0000000 10.9157752 -------------------------- Born effective charges -------------------------- 1 Cu 0.7277764 0.0000000 0.0000000 0.0000000 0.3405110 0.0000000 0.0000000 0.0000000 0.6118666 2 Cu 0.7277764 0.0000000 0.0000000 0.0000000 0.3405110 0.0000000 0.0000000 0.0000000 0.6118666 3 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 -0.2750125 0.0000000 -0.4109286 -2.3356917 4 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 -0.2750125 0.0000000 -0.4109286 -2.3356917 5 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 0.2750125 0.0000000 0.4109286 -2.3356917 6 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 0.2750125 0.0000000 0.4109286 -2.3356917 7 Te -1.8073697 0.0000000 0.0000000 0.0000000 -1.9517630 0.0000000 0.0000000 0.0000000 -3.7685428 8 Te -1.8073697 0.0000000 0.0000000 0.0000000 -1.9517630 0.0000000 0.0000000 0.0000000 -3.7685428 9 Ba 2.8803312 0.0000000 0.0000000 0.0000000 3.6819044 0.0000000 0.0000000 0.0000000 2.7699998 10 Ba 2.8803312 0.0000000 0.0000000 0.0000000 3.6819044 0.0000000 0.0000000 0.0000000 2.7699998 11 Dy 5.4647505 0.0000000 0.0000000 0.0000000 2.4170946 0.3090371 0.0000000 0.4525757 5.0580598 12 Dy 5.4647505 0.0000000 0.0000000 0.0000000 2.4170946 -0.3090371 0.0000000 -0.4525757 5.0580598 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 2026-01-07 23:22:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:41]------------------------- 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 2.186487665000000 -7.314531435000000 0.000000000000000 b 2.186487665000000 7.314531435000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233272280000000 Atomic positions (fractional): 1 Cu 0.96745755316754 0.03254244683247 0.75000000000000 63.546 2 Cu 0.03254244683246 0.96745755316754 0.25000000000000 63.546 3 Te 0.13803303607199 0.86196696392801 0.43931777784336 127.600 4 Te 0.86196696392801 0.13803303607199 0.56068222215664 127.600 5 Te 0.86196696392801 0.13803303607199 0.93931777784336 127.600 6 Te 0.13803303607199 0.86196696392801 0.06068222215664 127.600 7 Te 0.57018262608094 0.42981737391906 0.75000000000000 127.600 8 Te 0.42981737391906 0.57018262608094 0.25000000000000 127.600 9 Ba 0.74998016524817 0.25001983475183 0.25000000000000 137.327 10 Ba 0.25001983475183 0.74998016524817 0.75000000000000 137.327 11 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 12 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.118925989999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.629062870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.466544559999999 Atomic positions (fractional): 1 Cu 0.00000000000000 0.03254244683247 0.37500000000000 63.546 > 1 2 Cu 0.33333333333333 0.03254244683247 0.37500000000000 63.546 > 1 3 Cu 0.66666666666667 0.03254244683247 0.37500000000000 63.546 > 1 4 Cu 0.00000000000000 0.03254244683247 0.87500000000000 63.546 > 1 5 Cu 0.33333333333333 0.03254244683247 0.87500000000000 63.546 > 1 6 Cu 0.66666666666667 0.03254244683247 0.87500000000000 63.546 > 1 7 Cu 0.16666666666667 0.46745755316754 0.12500000000000 63.546 > 7 8 Cu 0.50000000000000 0.46745755316754 0.12500000000000 63.546 > 7 9 Cu 0.83333333333333 0.46745755316754 0.12500000000000 63.546 > 7 10 Cu 0.16666666666667 0.46745755316754 0.62500000000000 63.546 > 7 11 Cu 0.50000000000000 0.46745755316754 0.62500000000000 63.546 > 7 12 Cu 0.83333333333333 0.46745755316754 0.62500000000000 63.546 > 7 13 Cu 0.16666666666667 0.53254244683246 0.37500000000000 63.546 > 1 14 Cu 0.50000000000000 0.53254244683246 0.37500000000000 63.546 > 1 15 Cu 0.83333333333333 0.53254244683246 0.37500000000000 63.546 > 1 16 Cu 0.16666666666667 0.53254244683246 0.87500000000000 63.546 > 1 17 Cu 0.50000000000000 0.53254244683246 0.87500000000000 63.546 > 1 18 Cu 0.83333333333333 0.53254244683246 0.87500000000000 63.546 > 1 19 Cu 0.00000000000000 0.96745755316754 0.12500000000000 63.546 > 7 20 Cu 0.33333333333333 0.96745755316754 0.12500000000000 63.546 > 7 21 Cu 0.66666666666667 0.96745755316754 0.12500000000000 63.546 > 7 22 Cu 0.00000000000000 0.96745755316754 0.62500000000000 63.546 > 7 23 Cu 0.33333333333333 0.96745755316754 0.62500000000000 63.546 > 7 24 Cu 0.66666666666667 0.96745755316754 0.62500000000000 63.546 > 7 25 Te 0.16666666666667 0.36196696392801 0.21965888892168 127.600 > 25 26 Te 0.50000000000000 0.36196696392801 0.21965888892168 127.600 > 25 27 Te 0.83333333333333 0.36196696392801 0.21965888892168 127.600 > 25 28 Te 0.16666666666667 0.36196696392801 0.71965888892168 127.600 > 25 29 Te 0.50000000000000 0.36196696392801 0.71965888892168 127.600 > 25 30 Te 0.83333333333333 0.36196696392801 0.71965888892168 127.600 > 25 31 Te 0.00000000000000 0.13803303607199 0.28034111107832 127.600 > 31 32 Te 0.33333333333333 0.13803303607199 0.28034111107832 127.600 > 31 33 Te 0.66666666666667 0.13803303607199 0.28034111107832 127.600 > 31 34 Te 0.00000000000000 0.13803303607199 0.78034111107832 127.600 > 31 35 Te 0.33333333333333 0.13803303607199 0.78034111107832 127.600 > 31 36 Te 0.66666666666667 0.13803303607199 0.78034111107832 127.600 > 31 37 Te 0.00000000000000 0.13803303607199 0.46965888892168 127.600 > 37 38 Te 0.33333333333333 0.13803303607199 0.46965888892168 127.600 > 37 39 Te 0.66666666666667 0.13803303607199 0.46965888892168 127.600 > 37 40 Te 0.00000000000000 0.13803303607199 0.96965888892168 127.600 > 37 41 Te 0.33333333333333 0.13803303607199 0.96965888892168 127.600 > 37 42 Te 0.66666666666667 0.13803303607199 0.96965888892168 127.600 > 37 43 Te 0.16666666666667 0.36196696392801 0.03034111107832 127.600 > 43 44 Te 0.50000000000000 0.36196696392801 0.03034111107832 127.600 > 43 45 Te 0.83333333333333 0.36196696392801 0.03034111107832 127.600 > 43 46 Te 0.16666666666667 0.36196696392801 0.53034111107832 127.600 > 43 47 Te 0.50000000000000 0.36196696392801 0.53034111107832 127.600 > 43 48 Te 0.83333333333333 0.36196696392801 0.53034111107832 127.600 > 43 49 Te 0.00000000000000 0.42981737391906 0.37500000000000 127.600 > 49 50 Te 0.33333333333333 0.42981737391906 0.37500000000000 127.600 > 49 51 Te 0.66666666666667 0.42981737391906 0.37500000000000 127.600 > 49 52 Te 0.00000000000000 0.42981737391906 0.87500000000000 127.600 > 49 53 Te 0.33333333333333 0.42981737391906 0.87500000000000 127.600 > 49 54 Te 0.66666666666667 0.42981737391906 0.87500000000000 127.600 > 49 55 Te 0.16666666666667 0.07018262608094 0.12500000000000 127.600 > 55 56 Te 0.50000000000000 0.07018262608094 0.12500000000000 127.600 > 55 57 Te 0.83333333333333 0.07018262608094 0.12500000000000 127.600 > 55 58 Te 0.16666666666667 0.07018262608094 0.62500000000000 127.600 > 55 59 Te 0.50000000000000 0.07018262608094 0.62500000000000 127.600 > 55 60 Te 0.83333333333333 0.07018262608094 0.62500000000000 127.600 > 55 61 Te 0.00000000000000 0.86196696392801 0.21965888892168 127.600 > 25 62 Te 0.33333333333333 0.86196696392801 0.21965888892168 127.600 > 25 63 Te 0.66666666666667 0.86196696392801 0.21965888892168 127.600 > 25 64 Te 0.00000000000000 0.86196696392801 0.71965888892168 127.600 > 25 65 Te 0.33333333333333 0.86196696392801 0.71965888892168 127.600 > 25 66 Te 0.66666666666667 0.86196696392801 0.71965888892168 127.600 > 25 67 Te 0.16666666666667 0.63803303607199 0.28034111107832 127.600 > 31 68 Te 0.50000000000000 0.63803303607199 0.28034111107832 127.600 > 31 69 Te 0.83333333333333 0.63803303607199 0.28034111107832 127.600 > 31 70 Te 0.16666666666667 0.63803303607199 0.78034111107832 127.600 > 31 71 Te 0.50000000000000 0.63803303607199 0.78034111107832 127.600 > 31 72 Te 0.83333333333333 0.63803303607199 0.78034111107832 127.600 > 31 73 Te 0.16666666666667 0.63803303607199 0.46965888892168 127.600 > 37 74 Te 0.50000000000000 0.63803303607199 0.46965888892168 127.600 > 37 75 Te 0.83333333333333 0.63803303607199 0.46965888892168 127.600 > 37 76 Te 0.16666666666667 0.63803303607199 0.96965888892168 127.600 > 37 77 Te 0.50000000000000 0.63803303607199 0.96965888892168 127.600 > 37 78 Te 0.83333333333333 0.63803303607199 0.96965888892168 127.600 > 37 79 Te 0.00000000000000 0.86196696392801 0.03034111107832 127.600 > 43 80 Te 0.33333333333333 0.86196696392801 0.03034111107832 127.600 > 43 81 Te 0.66666666666667 0.86196696392801 0.03034111107832 127.600 > 43 82 Te 0.00000000000000 0.86196696392801 0.53034111107832 127.600 > 43 83 Te 0.33333333333333 0.86196696392801 0.53034111107832 127.600 > 43 84 Te 0.66666666666667 0.86196696392801 0.53034111107832 127.600 > 43 85 Te 0.16666666666667 0.92981737391906 0.37500000000000 127.600 > 49 86 Te 0.50000000000000 0.92981737391906 0.37500000000000 127.600 > 49 87 Te 0.83333333333333 0.92981737391906 0.37500000000000 127.600 > 49 88 Te 0.16666666666667 0.92981737391906 0.87500000000000 127.600 > 49 89 Te 0.50000000000000 0.92981737391906 0.87500000000000 127.600 > 49 90 Te 0.83333333333333 0.92981737391906 0.87500000000000 127.600 > 49 91 Te 0.00000000000000 0.57018262608094 0.12500000000000 127.600 > 55 92 Te 0.33333333333333 0.57018262608094 0.12500000000000 127.600 > 55 93 Te 0.66666666666667 0.57018262608094 0.12500000000000 127.600 > 55 94 Te 0.00000000000000 0.57018262608094 0.62500000000000 127.600 > 55 95 Te 0.33333333333333 0.57018262608094 0.62500000000000 127.600 > 55 96 Te 0.66666666666667 0.57018262608094 0.62500000000000 127.600 > 55 97 Ba 0.00000000000000 0.25001983475183 0.12500000000000 137.327 > 97 98 Ba 0.33333333333333 0.25001983475183 0.12500000000000 137.327 > 97 99 Ba 0.66666666666667 0.25001983475183 0.12500000000000 137.327 > 97 100 Ba 0.00000000000000 0.25001983475183 0.62500000000000 137.327 > 97 101 Ba 0.33333333333333 0.25001983475183 0.62500000000000 137.327 > 97 102 Ba 0.66666666666667 0.25001983475183 0.62500000000000 137.327 > 97 103 Ba 0.16666666666667 0.24998016524817 0.37500000000000 137.327 > 103 104 Ba 0.50000000000000 0.24998016524817 0.37500000000000 137.327 > 103 105 Ba 0.83333333333333 0.24998016524817 0.37500000000000 137.327 > 103 106 Ba 0.16666666666667 0.24998016524817 0.87500000000000 137.327 > 103 107 Ba 0.50000000000000 0.24998016524817 0.87500000000000 137.327 > 103 108 Ba 0.83333333333333 0.24998016524817 0.87500000000000 137.327 > 103 109 Ba 0.16666666666667 0.75001983475183 0.12500000000000 137.327 > 97 110 Ba 0.50000000000000 0.75001983475183 0.12500000000000 137.327 > 97 111 Ba 0.83333333333333 0.75001983475183 0.12500000000000 137.327 > 97 112 Ba 0.16666666666667 0.75001983475183 0.62500000000000 137.327 > 97 113 Ba 0.50000000000000 0.75001983475183 0.62500000000000 137.327 > 97 114 Ba 0.83333333333333 0.75001983475183 0.62500000000000 137.327 > 97 115 Ba 0.00000000000000 0.74998016524817 0.37500000000000 137.327 > 103 116 Ba 0.33333333333333 0.74998016524817 0.37500000000000 137.327 > 103 117 Ba 0.66666666666667 0.74998016524817 0.37500000000000 137.327 > 103 118 Ba 0.00000000000000 0.74998016524817 0.87500000000000 137.327 > 103 119 Ba 0.33333333333333 0.74998016524817 0.87500000000000 137.327 > 103 120 Ba 0.66666666666667 0.74998016524817 0.87500000000000 137.327 > 103 121 Dy 0.16666666666667 0.00000000000000 0.25000000000000 162.500 > 121 122 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 121 123 Dy 0.83333333333333 0.00000000000000 0.25000000000000 162.500 > 121 124 Dy 0.16666666666667 0.00000000000000 0.75000000000000 162.500 > 121 125 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 121 126 Dy 0.83333333333333 0.00000000000000 0.75000000000000 162.500 > 121 127 Dy 0.16666666666667 0.00000000000000 0.00000000000000 162.500 > 127 128 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 127 129 Dy 0.83333333333333 0.00000000000000 0.00000000000000 162.500 > 127 130 Dy 0.16666666666667 0.00000000000000 0.50000000000000 162.500 > 127 131 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 127 132 Dy 0.83333333333333 0.00000000000000 0.50000000000000 162.500 > 127 133 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 121 134 Dy 0.33333333333333 0.50000000000000 0.25000000000000 162.500 > 121 135 Dy 0.66666666666667 0.50000000000000 0.25000000000000 162.500 > 121 136 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 121 137 Dy 0.33333333333333 0.50000000000000 0.75000000000000 162.500 > 121 138 Dy 0.66666666666667 0.50000000000000 0.75000000000000 162.500 > 121 139 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 127 140 Dy 0.33333333333333 0.50000000000000 0.00000000000000 162.500 > 127 141 Dy 0.66666666666667 0.50000000000000 0.00000000000000 162.500 > 127 142 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 127 143 Dy 0.33333333333333 0.50000000000000 0.50000000000000 162.500 > 127 144 Dy 0.66666666666667 0.50000000000000 0.50000000000000 162.500 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.3778175 0.0000000 0.0000000 0.0000000 9.0217171 0.0000000 0.0000000 0.0000000 10.9157752 -------------------------- Born effective charges -------------------------- 1 Cu 0.7277764 0.0000000 0.0000000 0.0000000 0.3405110 0.0000000 0.0000000 0.0000000 0.6118666 2 Cu 0.7277764 0.0000000 0.0000000 0.0000000 0.3405110 0.0000000 0.0000000 0.0000000 0.6118666 3 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 -0.2750125 0.0000000 -0.4109286 -2.3356917 4 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 -0.2750125 0.0000000 -0.4109286 -2.3356917 5 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 0.2750125 0.0000000 0.4109286 -2.3356917 6 Te -3.6327442 0.0000000 0.0000000 0.0000000 -2.2438735 0.2750125 0.0000000 0.4109286 -2.3356917 7 Te -1.8073697 0.0000000 0.0000000 0.0000000 -1.9517630 0.0000000 0.0000000 0.0000000 -3.7685428 8 Te -1.8073697 0.0000000 0.0000000 0.0000000 -1.9517630 0.0000000 0.0000000 0.0000000 -3.7685428 9 Ba 2.8803312 0.0000000 0.0000000 0.0000000 3.6819044 0.0000000 0.0000000 0.0000000 2.7699998 10 Ba 2.8803312 0.0000000 0.0000000 0.0000000 3.6819044 0.0000000 0.0000000 0.0000000 2.7699998 11 Dy 5.4647505 0.0000000 0.0000000 0.0000000 2.4170946 0.3090371 0.0000000 0.4525757 5.0580598 12 Dy 5.4647505 0.0000000 0.0000000 0.0000000 2.4170946 -0.3090371 0.0000000 -0.4525757 5.0580598 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- 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: 0.58, Number of G-points: 299, Lambda: 0.20 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: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 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 0.849 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.611 ( 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: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 16.742 -1.794 0.000) 16.838 0.395 ( 23.760 9.829 0.000) 25.713 0.671 ( 29.772 -15.681 0.000) 33.649 0.920 ( 6.940 -0.740 0.000) 6.980 1.127 ( -7.435 0.633 0.000) 7.462 1.303 ( 1.967 5.438 0.000) 5.783 1.367 ( 3.660 -4.453 0.000) 5.764 1.471 ( 1.548 1.546 0.000) 2.188 1.651 ( 1.639 -0.393 0.000) 1.686 1.680 ( 5.914 5.035 0.000) 7.768 1.980 ( -7.912 3.305 0.000) 8.574 2.097 ( 8.417 0.915 0.000) 8.466 2.257 ( 2.052 -0.830 0.000) 2.214 2.292 ( 2.497 -6.003 0.000) 6.501 2.491 ( -8.594 -1.258 0.000) 8.686 2.506 ( 0.464 1.056 0.000) 1.154 2.684 ( 9.497 -2.682 0.000) 9.869 3.092 ( 5.853 0.230 0.000) 5.857 3.141 ( -6.231 -0.738 0.000) 6.275 3.197 ( 4.848 -0.052 0.000) 4.849 3.396 ( 5.906 0.617 0.000) 5.938 3.546 ( -0.421 0.133 0.000) 0.442 3.656 ( -2.298 0.514 0.000) 2.355 3.676 ( -2.405 -0.037 0.000) 2.405 3.721 ( -0.985 0.418 0.000) 1.070 3.784 ( -1.828 2.336 0.000) 2.966 3.968 ( 4.859 2.042 0.000) 5.271 4.032 ( 0.476 -0.975 0.000) 1.085 4.167 ( -2.234 2.919 0.000) 3.676 4.237 ( -3.116 -0.834 0.000) 3.226 4.242 ( -1.244 0.291 0.000) 1.278 4.284 ( 0.351 2.854 0.000) 2.876 4.323 ( -0.785 -2.983 0.000) 3.085 4.493 ( -0.612 -0.040 0.000) 0.613 4.530 ( 1.760 12.951 0.000) 13.070 4.678 ( -4.260 -7.612 0.000) 8.723 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 13.705 -1.249 0.000) 13.762 0.792 ( 23.613 9.744 0.000) 25.544 1.013 ( -0.911 1.623 0.000) 1.861 1.112 ( 10.065 -2.568 0.000) 10.388 1.281 ( 21.144 -7.688 0.000) 22.498 1.327 ( 7.533 0.842 0.000) 7.580 1.476 ( 4.213 -4.034 0.000) 5.833 1.508 ( 3.204 1.087 0.000) 3.383 1.650 ( -1.371 0.318 0.000) 1.407 1.756 ( 2.965 5.515 0.000) 6.261 1.836 ( -3.585 -0.353 0.000) 3.602 2.258 ( -1.015 3.009 0.000) 3.175 2.321 ( 4.604 1.257 0.000) 4.772 2.337 ( 0.922 -3.122 0.000) 3.256 2.412 ( 6.258 -4.598 0.000) 7.766 2.498 ( 0.329 1.147 0.000) 1.193 2.875 ( 7.168 -0.111 0.000) 7.169 3.076 ( -0.141 -3.944 0.000) 3.946 3.205 ( 5.370 0.383 0.000) 5.384 3.269 ( 1.111 -0.152 0.000) 1.122 3.485 ( 3.785 0.728 0.000) 3.854 3.563 ( 3.063 0.071 0.000) 3.064 3.581 ( -5.037 -0.452 0.000) 5.057 3.614 ( -3.869 -0.135 0.000) 3.872 3.675 ( -3.891 -0.434 0.000) 3.916 3.784 ( 2.576 2.031 0.000) 3.280 3.965 ( -4.740 1.330 0.000) 4.923 4.061 ( 3.762 1.102 0.000) 3.920 4.155 ( -5.096 0.625 0.000) 5.134 4.156 ( 1.831 0.012 0.000) 1.831 4.213 ( -1.310 0.359 0.000) 1.359 4.270 ( -0.293 1.800 0.000) 1.823 4.330 ( 0.075 -1.731 0.000) 1.732 4.475 ( -2.093 5.053 0.000) 5.469 4.478 ( -1.002 -0.095 0.000) 1.007 4.627 ( -3.285 -0.061 0.000) 3.285 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 10.158 -0.377 0.000) 10.165 1.075 ( 7.679 -0.580 0.000) 7.701 1.174 ( 21.755 9.559 0.000) 23.762 1.313 ( 7.277 -3.258 0.000) 7.973 1.352 ( 4.166 5.439 0.000) 6.851 1.551 ( 1.564 -4.300 0.000) 4.575 1.587 ( 5.645 2.001 0.000) 5.989 1.620 ( -0.013 -0.079 0.000) 0.080 1.699 ( -3.599 -0.937 0.000) 3.719 1.715 ( 10.714 -3.848 0.000) 11.384 1.892 ( 4.805 0.469 0.000) 4.828 2.046 ( -13.335 -0.885 0.000) 13.364 2.403 ( 5.969 -0.864 0.000) 6.031 2.502 ( 7.768 1.804 0.000) 7.975 2.544 ( 9.627 2.324 0.000) 9.904 2.587 ( 4.500 -6.199 0.000) 7.661 2.922 ( -0.726 -3.457 0.000) 3.533 3.185 ( 6.996 0.703 0.000) 7.031 3.246 ( -0.954 -0.016 0.000) 0.955 3.270 ( -0.055 -0.126 0.000) 0.138 3.469 ( -5.979 1.305 0.000) 6.120 3.528 ( -1.811 -3.161 0.000) 3.643 3.552 ( -1.733 -0.086 0.000) 1.735 3.604 ( -0.556 -0.831 0.000) 1.000 3.648 ( 4.530 -0.322 0.000) 4.541 3.841 ( 4.329 2.267 0.000) 4.886 3.884 ( -2.330 1.290 0.000) 2.663 4.038 ( -5.488 1.357 0.000) 5.654 4.126 ( 2.733 1.084 0.000) 2.940 4.193 ( -0.596 0.187 0.000) 0.624 4.195 ( 1.557 0.053 0.000) 1.557 4.256 ( -0.546 0.263 0.000) 0.606 4.344 ( 0.868 0.226 0.000) 0.897 4.397 ( -4.046 1.326 0.000) 4.257 4.458 ( -1.095 -0.167 0.000) 1.108 4.556 ( -3.115 3.322 0.000) 4.554 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 7.135 -0.248 0.000) 7.139 1.275 ( 11.220 -2.554 0.000) 11.507 1.376 ( -1.690 -1.197 0.000) 2.071 1.404 ( 5.474 1.300 0.000) 5.627 1.495 ( 9.537 8.443 0.000) 12.738 1.569 ( 0.833 3.211 0.000) 3.318 1.602 ( -0.166 -1.039 0.000) 1.052 1.606 ( -1.971 -2.198 0.000) 2.952 1.765 ( 8.324 0.887 0.000) 8.371 1.814 ( -7.953 0.156 0.000) 7.955 1.882 ( 0.394 0.466 0.000) 0.610 1.924 ( 7.653 -0.882 0.000) 7.704 2.522 ( -0.944 -7.403 0.000) 7.463 2.540 ( -2.739 2.531 0.000) 3.729 2.632 ( -3.395 -4.185 0.000) 5.389 2.816 ( 18.897 0.624 0.000) 18.907 2.935 ( 0.016 -1.574 0.000) 1.575 3.215 ( -4.916 -0.175 0.000) 4.919 3.264 ( 3.762 4.497 0.000) 5.863 3.284 ( 5.450 -0.328 0.000) 5.460 3.353 ( -2.894 -1.202 0.000) 3.134 3.557 ( 1.533 0.046 0.000) 1.534 3.560 ( 2.914 -4.703 0.000) 5.533 3.656 ( 4.035 -0.380 0.000) 4.053 3.711 ( 1.489 -0.610 0.000) 1.609 3.830 ( -3.218 1.879 0.000) 3.726 3.895 ( -0.153 0.785 0.000) 0.799 3.955 ( -0.046 0.681 0.000) 0.682 4.152 ( 0.138 0.890 0.000) 0.901 4.187 ( -0.041 0.018 0.000) 0.045 4.207 ( -0.001 0.678 0.000) 0.678 4.248 ( -0.316 -0.433 0.000) 0.536 4.313 ( -4.208 -0.087 0.000) 4.209 4.356 ( 0.646 1.079 0.000) 1.257 4.439 ( -0.912 -0.202 0.000) 0.934 4.475 ( -2.971 4.174 0.000) 5.124 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 3.549 -0.111 0.000) 3.551 1.301 ( -5.457 -0.660 0.000) 5.497 1.366 ( -6.631 6.639 0.000) 9.383 1.469 ( 3.930 -5.089 0.000) 6.430 1.506 ( 3.754 -2.448 0.000) 4.482 1.563 ( -1.928 -1.454 0.000) 2.415 1.598 ( 2.079 3.066 0.000) 3.704 1.707 ( 0.142 -0.440 0.000) 0.462 1.713 ( 5.115 5.113 0.000) 7.232 1.947 ( 8.434 -2.689 0.000) 8.852 1.954 ( 7.579 0.483 0.000) 7.595 2.111 ( 9.348 2.587 0.000) 9.699 2.413 ( -7.420 1.689 0.000) 7.610 2.459 ( -7.974 -7.170 0.000) 10.723 2.506 ( -8.910 0.720 0.000) 8.939 2.905 ( -3.769 -1.334 0.000) 3.998 3.121 ( -4.320 -0.178 0.000) 4.324 3.136 ( 12.177 1.360 0.000) 12.253 3.342 ( 7.269 2.184 0.000) 7.590 3.419 ( 7.529 -2.590 0.000) 7.962 3.428 ( 8.242 0.148 0.000) 8.243 3.586 ( 1.239 0.067 0.000) 1.240 3.630 ( 0.985 -0.911 0.000) 1.341 3.707 ( -2.190 -0.690 0.000) 2.296 3.730 ( -1.550 0.044 0.000) 1.550 3.748 ( 0.549 -1.444 0.000) 1.545 3.848 ( -3.532 -1.638 0.000) 3.893 3.995 ( 2.964 2.158 0.000) 3.666 4.111 ( -3.629 0.753 0.000) 3.707 4.189 ( 0.104 -0.042 0.000) 0.113 4.198 ( -0.368 0.734 0.000) 0.821 4.244 ( -2.754 -0.158 0.000) 2.759 4.248 ( -0.056 -0.459 0.000) 0.462 4.356 ( 0.053 0.888 0.000) 0.890 4.408 ( -1.691 2.679 0.000) 3.168 4.427 ( -0.517 -0.140 0.000) 0.535 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 -0.000 0.000) 0.000 1.239 ( 0.000 -0.000 0.000) 0.000 1.273 ( 0.000 -0.000 0.000) 0.000 1.491 ( 0.000 -0.000 0.000) 0.000 1.526 ( 0.000 -0.000 0.000) 0.000 1.570 ( 0.000 -0.000 0.000) 0.000 1.632 ( 0.000 -0.000 0.000) 0.000 1.739 ( 0.000 -0.000 0.000) 0.000 1.749 ( 0.000 -0.000 0.000) 0.000 2.028 ( 0.000 -0.000 0.000) 0.000 2.089 ( 0.000 -0.000 0.000) 0.000 2.194 ( 0.000 -0.000 0.000) 0.000 2.318 ( 0.000 -0.000 0.000) 0.000 2.357 ( 0.000 -0.000 0.000) 0.000 2.413 ( 0.000 -0.000 0.000) 0.000 2.859 ( 0.000 -0.000 0.000) 0.000 3.076 ( 0.000 -0.000 0.000) 0.000 3.236 ( 0.000 -0.000 0.000) 0.000 3.455 ( 0.000 -0.000 0.000) 0.000 3.533 ( 0.000 -0.000 0.000) 0.000 3.535 ( 0.000 -0.000 0.000) 0.000 3.598 ( 0.000 -0.000 0.000) 0.000 3.617 ( 0.000 -0.000 0.000) 0.000 3.666 ( 0.000 -0.000 0.000) 0.000 3.689 ( 0.000 -0.000 0.000) 0.000 3.761 ( 0.000 -0.000 0.000) 0.000 3.827 ( 0.000 -0.000 0.000) 0.000 4.038 ( -0.000 -0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 -0.000 0.000) 0.000 4.190 ( 0.000 -0.000 0.000) 0.000 4.219 ( -0.000 -0.000 0.000) 0.000 4.249 ( 0.000 -0.000 0.000) 0.000 4.353 ( 0.000 -0.000 0.000) 0.000 4.384 ( 0.000 -0.000 0.000) 0.000 4.422 ( 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: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 14.118 -0.000 0.000) 14.118 0.865 ( 22.515 -0.000 0.000) 22.515 1.026 ( -1.993 0.000 0.000) 1.993 1.093 ( 10.592 -0.000 0.000) 10.592 1.203 ( 28.642 -0.000 0.000) 28.642 1.356 ( 2.744 -0.000 0.000) 2.744 1.445 ( 4.313 -0.000 0.000) 4.313 1.515 ( 3.177 -0.000 0.000) 3.177 1.651 ( -1.364 0.000 0.000) 1.364 1.795 ( 4.532 -0.000 0.000) 4.532 1.829 ( -8.206 0.000 0.000) 8.206 2.285 ( -12.126 0.000 0.000) 12.126 2.308 ( 12.226 -0.000 0.000) 12.226 2.348 ( 5.234 -0.000 0.000) 5.234 2.359 ( 8.212 -0.000 0.000) 8.212 2.512 ( -0.212 0.000 0.000) 0.212 2.874 ( 6.787 -0.000 0.000) 6.787 3.052 ( 0.180 -0.000 0.000) 0.180 3.208 ( 5.389 -0.000 0.000) 5.389 3.268 ( 1.048 -0.000 0.000) 1.048 3.490 ( 3.644 -0.000 0.000) 3.644 3.563 ( 3.001 -0.000 0.000) 3.001 3.578 ( -5.232 0.000 0.000) 5.232 3.613 ( -3.906 0.000 0.000) 3.906 3.673 ( -3.955 0.000 0.000) 3.955 3.796 ( 2.329 -0.000 0.000) 2.329 3.973 ( -5.516 0.000 0.000) 5.516 4.067 ( 4.504 -0.000 0.000) 4.504 4.156 ( 1.574 -0.000 0.000) 1.574 4.158 ( -4.985 0.000 0.000) 4.985 4.215 ( -1.389 0.000 0.000) 1.389 4.284 ( -1.522 0.000 0.000) 1.522 4.317 ( 1.417 -0.000 0.000) 1.417 4.477 ( -1.010 0.000 0.000) 1.010 4.506 ( -4.847 0.000 0.000) 4.847 4.626 ( -1.335 0.000 0.000) 1.335 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 10.538 -0.104 0.000) 10.538 1.072 ( 6.722 0.027 0.000) 6.722 1.264 ( 20.665 5.080 0.000) 21.280 1.285 ( 7.782 -1.439 0.000) 7.914 1.402 ( 2.763 2.712 0.000) 3.871 1.507 ( 1.616 -2.404 0.000) 2.897 1.606 ( 4.882 1.224 0.000) 5.033 1.617 ( 0.339 -0.527 0.000) 0.626 1.663 ( 15.254 -3.024 0.000) 15.551 1.692 ( -5.346 -1.049 0.000) 5.448 1.902 ( 7.353 0.677 0.000) 7.384 2.040 ( -13.289 -0.277 0.000) 13.292 2.422 ( 2.639 3.384 0.000) 4.292 2.510 ( 2.983 -5.622 0.000) 6.365 2.516 ( 8.227 0.603 0.000) 8.249 2.572 ( 10.101 1.231 0.000) 10.176 2.887 ( -0.887 -1.957 0.000) 2.149 3.195 ( 10.102 0.717 0.000) 10.128 3.246 ( -1.401 0.031 0.000) 1.401 3.269 ( 0.129 -0.073 0.000) 0.148 3.481 ( -5.271 0.900 0.000) 5.347 3.500 ( -4.930 -1.746 0.000) 5.231 3.552 ( -1.685 -0.034 0.000) 1.686 3.598 ( 0.093 -0.301 0.000) 0.315 3.645 ( 4.427 -0.117 0.000) 4.428 3.861 ( 4.278 0.958 0.000) 4.384 3.893 ( -2.232 0.354 0.000) 2.260 4.047 ( -6.333 0.347 0.000) 6.343 4.137 ( 2.720 0.576 0.000) 2.780 4.194 ( 1.747 -0.089 0.000) 1.749 4.195 ( -0.695 0.068 0.000) 0.698 4.258 ( -1.047 0.096 0.000) 1.052 4.346 ( 1.460 0.088 0.000) 1.463 4.406 ( -5.194 0.364 0.000) 5.207 4.456 ( -1.108 -0.063 0.000) 1.110 4.585 ( -2.663 1.390 0.000) 3.003 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 7.140 -0.009 0.000) 7.140 1.249 ( 9.838 -1.790 0.000) 10.000 1.367 ( 0.014 -0.416 0.000) 0.417 1.421 ( 2.230 1.622 0.000) 2.757 1.516 ( -0.684 -2.964 0.000) 3.042 1.570 ( 1.758 0.437 0.000) 1.812 1.592 ( 0.140 -0.602 0.000) 0.619 1.650 ( 10.653 5.130 0.000) 11.824 1.772 ( 5.088 0.332 0.000) 5.099 1.816 ( -4.941 0.222 0.000) 4.946 1.903 ( 10.220 -0.084 0.000) 10.220 1.936 ( -1.788 5.141 0.000) 5.443 2.430 ( -4.594 -7.764 0.000) 9.021 2.563 ( -3.014 1.421 0.000) 3.332 2.588 ( 0.699 -3.132 0.000) 3.209 2.824 ( 17.938 0.623 0.000) 17.949 2.920 ( 1.830 -0.891 0.000) 2.036 3.213 ( -4.981 -0.117 0.000) 4.982 3.281 ( 5.628 -0.185 0.000) 5.631 3.314 ( -2.546 2.893 0.000) 3.853 3.351 ( 2.312 1.812 0.000) 2.937 3.502 ( 3.090 -5.185 0.000) 6.036 3.557 ( 1.577 0.028 0.000) 1.577 3.653 ( 4.144 -0.126 0.000) 4.146 3.705 ( 1.430 -0.353 0.000) 1.473 3.851 ( -2.972 1.723 0.000) 3.435 3.896 ( -3.946 -0.515 0.000) 3.979 3.964 ( 1.979 0.676 0.000) 2.091 4.160 ( -0.128 0.515 0.000) 0.531 4.188 ( -0.096 0.019 0.000) 0.098 4.213 ( 0.257 0.377 0.000) 0.456 4.244 ( -0.420 -0.216 0.000) 0.472 4.312 ( -4.459 -0.091 0.000) 4.460 4.365 ( 0.685 0.597 0.000) 0.909 4.437 ( -0.903 -0.131 0.000) 0.913 4.513 ( -3.502 2.412 0.000) 4.252 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 3.623 -0.110 0.000) 3.625 1.302 ( -4.509 0.764 0.000) 4.573 1.413 ( 3.304 -4.578 0.000) 5.646 1.421 ( -5.901 2.656 0.000) 6.471 1.483 ( 2.719 -1.675 0.000) 3.194 1.573 ( 0.813 2.528 0.000) 2.655 1.630 ( 3.713 2.500 0.000) 4.476 1.700 ( -0.189 -0.776 0.000) 0.799 1.754 ( -1.168 3.687 0.000) 3.868 1.939 ( 7.908 0.086 0.000) 7.908 1.957 ( 7.105 0.187 0.000) 7.107 2.133 ( 11.879 1.360 0.000) 11.957 2.350 ( -7.599 -9.485 0.000) 12.154 2.431 ( -8.163 1.251 0.000) 8.259 2.522 ( -7.081 0.630 0.000) 7.109 2.902 ( -3.089 0.588 0.000) 3.144 3.119 ( -4.264 -0.159 0.000) 4.267 3.158 ( 12.928 2.418 0.000) 13.152 3.321 ( 6.452 -4.540 0.000) 7.889 3.430 ( 8.460 0.111 0.000) 8.461 3.438 ( 7.079 4.550 0.000) 8.415 3.587 ( 1.226 0.062 0.000) 1.228 3.609 ( 3.801 -2.923 0.000) 4.795 3.700 ( -2.112 -0.511 0.000) 2.173 3.726 ( -7.487 -0.395 0.000) 7.497 3.741 ( 4.234 -0.065 0.000) 4.234 3.829 ( -3.799 -1.557 0.000) 4.106 4.017 ( 2.848 1.529 0.000) 3.232 4.119 ( -3.810 0.611 0.000) 3.859 4.188 ( 0.116 -0.012 0.000) 0.116 4.205 ( -0.687 0.478 0.000) 0.837 4.242 ( -2.682 -0.182 0.000) 2.688 4.243 ( 0.073 -0.318 0.000) 0.327 4.365 ( -0.276 0.647 0.000) 0.704 4.425 ( -0.466 -0.135 0.000) 0.485 4.435 ( -3.009 1.995 0.000) 3.610 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.009 -0.010 0.000) 0.013 1.250 ( 1.163 1.888 0.000) 2.217 1.297 ( -3.282 3.924 0.000) 5.116 1.464 ( 1.010 -4.155 0.000) 4.276 1.541 ( 2.591 0.302 0.000) 2.609 1.569 ( 0.314 1.936 0.000) 1.961 1.649 ( -0.161 2.274 0.000) 2.280 1.732 ( -2.432 -2.403 0.000) 3.419 1.741 ( 0.153 0.393 0.000) 0.422 2.027 ( -0.342 -0.314 0.000) 0.464 2.052 ( 1.778 -7.934 0.000) 8.131 2.192 ( -8.236 2.302 0.000) 8.552 2.318 ( -1.125 -0.015 0.000) 1.125 2.371 ( 8.157 1.190 0.000) 8.244 2.414 ( -0.480 0.173 0.000) 0.511 2.869 ( 1.607 1.582 0.000) 2.255 3.076 ( 0.114 -0.028 0.000) 0.117 3.242 ( -0.228 1.072 0.000) 1.096 3.442 ( -5.147 -1.932 0.000) 5.498 3.533 ( -0.555 -0.052 0.000) 0.558 3.550 ( 4.487 2.162 0.000) 4.980 3.598 ( -0.026 0.042 0.000) 0.049 3.615 ( 1.922 -0.324 0.000) 1.949 3.666 ( 0.851 0.024 0.000) 0.851 3.686 ( -0.118 -0.340 0.000) 0.360 3.749 ( -0.425 -1.884 0.000) 1.931 3.831 ( 2.262 0.594 0.000) 2.339 4.030 ( -4.533 -0.543 0.000) 4.565 4.052 ( 2.135 1.186 0.000) 2.442 4.188 ( -0.608 -0.227 0.000) 0.649 4.190 ( 0.045 0.027 0.000) 0.053 4.218 ( 0.005 -0.096 0.000) 0.096 4.248 ( 0.306 -0.060 0.000) 0.312 4.353 ( -0.570 0.071 0.000) 0.574 4.385 ( -1.542 0.111 0.000) 1.546 4.422 ( 0.078 -0.038 0.000) 0.087 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -3.408 0.082 0.000) 3.409 1.294 ( 2.827 -4.975 0.000) 5.722 1.316 ( 5.419 1.897 0.000) 5.741 1.521 ( 0.173 2.975 0.000) 2.980 1.529 ( -4.480 0.716 0.000) 4.537 1.567 ( -4.266 -1.324 0.000) 4.467 1.607 ( 6.087 5.954 0.000) 8.514 1.632 ( -10.686 -7.993 0.000) 13.344 1.709 ( -0.280 -0.061 0.000) 0.287 1.946 ( -8.074 -0.827 0.000) 8.116 2.002 ( -6.506 6.260 0.000) 9.028 2.072 ( -5.572 -4.147 0.000) 6.946 2.394 ( 6.552 -1.659 0.000) 6.759 2.440 ( 6.038 -5.160 0.000) 7.943 2.570 ( 10.675 6.727 0.000) 12.617 2.932 ( 4.604 3.126 0.000) 5.564 3.122 ( 4.378 0.136 0.000) 4.380 3.126 ( -12.820 -0.367 0.000) 12.825 3.301 ( -6.962 -3.971 0.000) 8.015 3.426 ( -7.982 -0.144 0.000) 7.984 3.468 ( -7.564 4.833 0.000) 8.977 3.585 ( -1.265 -0.051 0.000) 1.266 3.634 ( 0.589 -0.042 0.000) 0.591 3.715 ( 2.282 0.685 0.000) 2.382 3.725 ( -0.567 -0.726 0.000) 0.921 3.768 ( 1.128 1.765 0.000) 2.095 3.864 ( 2.692 1.172 0.000) 2.936 3.970 ( -3.031 -2.224 0.000) 3.760 4.103 ( 3.090 -0.621 0.000) 3.152 4.189 ( 0.130 -0.816 0.000) 0.826 4.189 ( -0.097 0.067 0.000) 0.117 4.246 ( 2.900 0.033 0.000) 2.900 4.253 ( 0.307 0.518 0.000) 0.602 4.345 ( -0.537 -0.937 0.000) 1.080 4.377 ( 0.080 -2.583 0.000) 2.584 4.428 ( 0.583 0.107 0.000) 0.593 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -6.911 0.521 0.000) 6.931 1.301 ( -11.455 1.853 0.000) 11.604 1.376 ( -11.954 -10.689 0.000) 16.036 1.392 ( -6.731 -1.634 0.000) 6.926 1.397 ( 1.913 2.631 0.000) 3.253 1.478 ( -1.294 -9.394 0.000) 9.483 1.614 ( 0.740 1.118 0.000) 1.341 1.683 ( 5.537 8.426 0.000) 10.082 1.751 ( -11.390 -1.502 0.000) 11.488 1.814 ( 10.951 0.127 0.000) 10.951 1.899 ( -5.364 1.770 0.000) 5.649 1.946 ( -2.945 3.845 0.000) 4.844 2.507 ( 2.227 -3.053 0.000) 3.779 2.576 ( 2.232 1.467 0.000) 2.671 2.686 ( 4.401 5.564 0.000) 7.094 2.809 ( -18.908 -0.746 0.000) 18.923 2.952 ( -0.566 1.098 0.000) 1.235 3.217 ( 4.844 0.160 0.000) 4.846 3.229 ( -2.643 -1.292 0.000) 2.942 3.288 ( -5.200 0.392 0.000) 5.215 3.370 ( 1.054 1.712 0.000) 2.010 3.556 ( -1.483 -0.052 0.000) 1.484 3.604 ( -1.893 2.803 0.000) 3.382 3.664 ( -3.786 1.137 0.000) 3.953 3.719 ( -1.567 0.703 0.000) 1.718 3.810 ( 2.276 -1.635 0.000) 2.803 3.880 ( -2.751 -1.776 0.000) 3.274 3.948 ( 1.451 -0.641 0.000) 1.586 4.141 ( -0.266 -0.997 0.000) 1.031 4.187 ( -0.037 -0.001 0.000) 0.037 4.198 ( 0.202 -0.891 0.000) 0.914 4.254 ( 0.166 0.663 0.000) 0.684 4.313 ( 3.601 -0.065 0.000) 3.602 4.342 ( -0.588 -1.397 0.000) 1.516 4.423 ( 2.540 -4.712 0.000) 5.353 4.442 ( 0.935 0.209 0.000) 0.958 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -9.770 0.823 0.000) 9.805 1.068 ( -21.141 -8.337 0.000) 22.726 1.088 ( -8.424 1.754 0.000) 8.605 1.289 ( -5.823 -5.486 0.000) 8.000 1.353 ( -7.068 3.347 0.000) 7.820 1.561 ( -6.437 -2.606 0.000) 6.944 1.563 ( -0.017 -4.310 0.000) 4.310 1.620 ( 0.207 -0.078 0.000) 0.221 1.716 ( 1.161 3.627 0.000) 3.808 1.754 ( -7.306 3.091 0.000) 7.933 1.903 ( -3.463 2.341 0.000) 4.180 2.060 ( 13.476 1.614 0.000) 13.572 2.441 ( -10.350 5.191 0.000) 11.579 2.475 ( -7.107 -2.913 0.000) 7.681 2.517 ( -9.583 -1.958 0.000) 9.781 2.655 ( -4.175 5.603 0.000) 6.988 2.945 ( -0.973 -0.029 0.000) 0.973 3.194 ( -1.769 2.862 0.000) 3.364 3.247 ( 0.416 0.208 0.000) 0.465 3.271 ( 0.181 0.053 0.000) 0.189 3.449 ( 4.637 -2.387 0.000) 5.215 3.553 ( 1.810 0.099 0.000) 1.813 3.570 ( -0.324 3.988 0.000) 4.001 3.616 ( 1.613 1.208 0.000) 2.015 3.652 ( -4.710 0.441 0.000) 4.731 3.813 ( -4.530 -2.580 0.000) 5.213 3.864 ( 2.601 -2.221 0.000) 3.420 4.013 ( 3.340 -2.926 0.000) 4.440 4.116 ( -2.075 -0.640 0.000) 2.171 4.191 ( 0.397 -0.260 0.000) 0.474 4.192 ( -1.409 -0.487 0.000) 1.491 4.252 ( -0.276 -0.358 0.000) 0.452 4.341 ( 0.134 -0.279 0.000) 0.310 4.373 ( 1.713 -2.858 0.000) 3.332 4.460 ( 1.080 0.218 0.000) 1.102 4.517 ( 4.657 -3.155 0.000) 5.625 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -12.775 1.746 0.000) 12.894 0.697 ( -21.399 -5.477 0.000) 22.088 1.001 ( 0.243 -0.281 0.000) 0.372 1.140 ( -10.885 2.161 0.000) 11.097 1.238 ( -3.816 -7.051 0.000) 8.017 1.443 ( -20.323 12.121 0.000) 23.663 1.494 ( -3.079 -1.279 0.000) 3.335 1.520 ( -4.623 3.103 0.000) 5.568 1.643 ( 1.247 -0.894 0.000) 1.534 1.681 ( -5.799 -7.192 0.000) 9.239 1.838 ( 0.017 0.370 0.000) 0.371 2.225 ( -3.254 -2.722 0.000) 4.242 2.315 ( -3.226 -0.511 0.000) 3.267 2.371 ( 3.832 2.739 0.000) 4.711 2.422 ( -2.034 -1.622 0.000) 2.601 2.529 ( -3.744 5.828 0.000) 6.927 2.874 ( -6.844 -0.420 0.000) 6.857 3.137 ( 0.179 6.516 0.000) 6.519 3.200 ( -5.388 -0.466 0.000) 5.408 3.270 ( -1.221 0.135 0.000) 1.228 3.472 ( -3.848 -1.654 0.000) 4.189 3.562 ( -3.249 -0.069 0.000) 3.250 3.588 ( 4.251 0.668 0.000) 4.303 3.616 ( 3.787 0.166 0.000) 3.791 3.682 ( 3.554 0.770 0.000) 3.637 3.753 ( -3.410 -3.196 0.000) 4.674 3.943 ( 3.036 -2.492 0.000) 3.928 4.043 ( -1.488 -2.041 0.000) 2.526 4.143 ( 4.881 -1.360 0.000) 5.067 4.155 ( -2.370 -0.341 0.000) 2.394 4.207 ( 0.953 -0.814 0.000) 1.254 4.250 ( -0.453 -1.619 0.000) 1.681 4.350 ( 1.115 1.706 0.000) 2.038 4.404 ( -1.437 -6.658 0.000) 6.812 4.479 ( 0.986 0.168 0.000) 1.000 4.627 ( 5.724 -0.100 0.000) 5.725 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -14.617 3.961 0.000) 15.144 0.379 ( -14.927 3.877 0.000) 15.422 0.884 ( -25.364 19.307 0.000) 31.877 0.936 ( -6.718 1.975 0.000) 7.003 1.113 ( 7.519 -1.804 0.000) 7.732 1.233 ( -3.205 -6.386 0.000) 7.145 1.413 ( -3.237 2.911 0.000) 4.353 1.443 ( -3.425 -2.781 0.000) 4.412 1.594 ( -6.829 -8.763 0.000) 11.110 1.655 ( -0.653 0.061 0.000) 0.656 1.917 ( 5.150 -7.090 0.000) 8.763 2.078 ( -8.048 -2.309 0.000) 8.372 2.267 ( -1.980 0.327 0.000) 2.007 2.384 ( -0.163 7.719 0.000) 7.721 2.489 ( -0.369 -0.947 0.000) 1.016 2.517 ( 8.466 3.112 0.000) 9.020 2.732 ( -4.241 5.019 0.000) 6.571 3.088 ( -5.911 -0.565 0.000) 5.938 3.158 ( 4.580 2.288 0.000) 5.120 3.198 ( -4.867 0.103 0.000) 4.869 3.383 ( -6.007 -1.482 0.000) 6.187 3.543 ( 0.366 -0.341 0.000) 0.501 3.640 ( -1.575 -3.344 0.000) 3.697 3.677 ( 2.369 0.062 0.000) 2.370 3.694 ( -5.155 -4.590 0.000) 6.902 3.750 ( 3.324 -1.849 0.000) 3.804 3.943 ( -2.422 -1.335 0.000) 2.766 4.045 ( -0.551 1.023 0.000) 1.162 4.127 ( -1.776 -3.100 0.000) 3.573 4.232 ( 0.806 -1.681 0.000) 1.864 4.243 ( 3.585 0.019 0.000) 3.585 4.255 ( -0.105 -1.788 0.000) 1.791 4.358 ( 1.031 3.020 0.000) 3.192 4.393 ( -4.514 -10.017 0.000) 10.987 4.494 ( 0.610 0.123 0.000) 0.623 4.736 ( 6.624 2.795 0.000) 7.190 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( 0.000 10.067 0.000) 10.067 0.253 ( 0.000 21.845 0.000) 21.845 0.321 ( 0.000 27.958 0.000) 27.958 0.858 ( 0.000 1.559 0.000) 1.559 1.213 ( -0.000 -7.433 0.000) 7.433 1.227 ( 0.000 0.259 0.000) 0.259 1.363 ( 0.000 5.482 0.000) 5.482 1.421 ( -0.000 -6.393 0.000) 6.393 1.587 ( -0.000 -7.439 0.000) 7.439 1.629 ( 0.000 2.188 0.000) 2.188 2.009 ( -0.000 -1.467 0.000) 1.467 2.051 ( -0.000 -11.945 0.000) 11.945 2.243 ( -0.000 -0.497 0.000) 0.497 2.341 ( 0.000 11.375 0.000) 11.375 2.486 ( -0.000 -1.635 0.000) 1.635 2.594 ( 0.000 2.323 0.000) 2.323 2.852 ( 0.000 0.954 0.000) 0.954 3.023 ( -0.000 -0.528 0.000) 0.528 3.143 ( 0.000 0.067 0.000) 0.067 3.271 ( -0.000 -1.512 0.000) 1.512 3.279 ( -0.000 -1.016 0.000) 1.016 3.291 ( -0.000 -0.211 0.000) 0.211 3.551 ( -0.000 -0.288 0.000) 0.288 3.675 ( -0.000 -0.332 0.000) 0.332 3.700 ( 0.000 0.026 0.000) 0.026 3.815 ( -0.000 -3.055 0.000) 3.055 3.919 ( 0.000 4.415 0.000) 4.415 4.019 ( 0.000 0.243 0.000) 0.243 4.052 ( 0.000 0.076 0.000) 0.076 4.251 ( -0.000 -1.330 0.000) 1.330 4.260 ( -0.000 -0.255 0.000) 0.255 4.265 ( -0.000 -2.241 0.000) 2.241 4.351 ( 0.000 3.305 0.000) 3.305 4.375 ( -0.000 -2.720 0.000) 2.720 4.499 ( 0.000 0.081 0.000) 0.081 4.836 ( -0.000 -0.237 0.000) 0.237 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 7.099 -0.000 0.000) 7.099 1.238 ( 9.283 -0.000 0.000) 9.283 1.365 ( 0.769 -0.000 0.000) 0.769 1.433 ( 0.340 -0.000 0.000) 0.340 1.496 ( -0.210 0.000 0.000) 0.210 1.567 ( 0.517 -0.000 0.000) 0.517 1.588 ( 0.214 -0.000 0.000) 0.214 1.685 ( 13.015 -0.000 0.000) 13.015 1.773 ( 3.806 -0.000 0.000) 3.806 1.818 ( -3.764 0.000 0.000) 3.764 1.898 ( 11.845 -0.000 0.000) 11.845 1.979 ( -2.111 0.000 0.000) 2.111 2.377 ( -7.132 0.000 0.000) 7.132 2.569 ( 2.544 -0.000 0.000) 2.544 2.571 ( -3.096 0.000 0.000) 3.096 2.827 ( 17.435 -0.000 0.000) 17.435 2.915 ( 2.769 -0.000 0.000) 2.769 3.213 ( -5.007 0.000 0.000) 5.007 3.280 ( 5.692 -0.000 0.000) 5.692 3.324 ( -7.758 0.000 0.000) 7.758 3.380 ( 8.157 -0.000 0.000) 8.157 3.461 ( 1.995 -0.000 0.000) 1.995 3.557 ( 1.594 -0.000 0.000) 1.594 3.653 ( 4.196 -0.000 0.000) 4.196 3.703 ( 1.407 -0.000 0.000) 1.407 3.864 ( -1.677 0.000 0.000) 1.677 3.890 ( -6.412 0.000 0.000) 6.412 3.968 ( 2.631 -0.000 0.000) 2.631 4.163 ( -0.258 0.000 0.000) 0.258 4.188 ( -0.115 0.000 0.000) 0.115 4.215 ( 0.372 -0.000 0.000) 0.372 4.243 ( -0.457 0.000 0.000) 0.457 4.311 ( -4.532 0.000 0.000) 4.532 4.369 ( 0.700 -0.000 0.000) 0.700 4.437 ( -0.903 0.000 0.000) 0.903 4.527 ( -3.721 0.000 0.000) 3.721 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 3.643 -0.048 0.000) 3.643 1.316 ( -3.650 1.497 0.000) 3.945 1.368 ( 2.534 -2.819 0.000) 3.791 1.440 ( -0.912 1.117 0.000) 1.443 1.465 ( -0.506 -1.404 0.000) 1.493 1.592 ( 2.986 0.504 0.000) 3.029 1.653 ( 5.920 1.255 0.000) 6.052 1.691 ( -1.487 -0.659 0.000) 1.626 1.826 ( -4.224 8.479 0.000) 9.472 1.914 ( 1.102 -5.389 0.000) 5.500 1.959 ( 6.805 0.038 0.000) 6.805 2.142 ( 13.410 0.362 0.000) 13.414 2.270 ( -3.088 -3.788 0.000) 4.887 2.441 ( -8.588 0.461 0.000) 8.601 2.523 ( -6.751 -0.233 0.000) 6.755 2.911 ( -2.658 0.579 0.000) 2.721 3.117 ( -4.229 -0.064 0.000) 4.229 3.189 ( 16.568 2.617 0.000) 16.773 3.269 ( 2.779 -3.659 0.000) 4.595 3.430 ( 8.583 0.041 0.000) 8.583 3.494 ( 6.145 4.417 0.000) 7.568 3.568 ( 6.078 -3.764 0.000) 7.149 3.587 ( 1.224 0.026 0.000) 1.225 3.696 ( -2.069 -0.189 0.000) 2.078 3.725 ( -9.576 0.044 0.000) 9.576 3.741 ( 4.625 0.038 0.000) 4.625 3.816 ( -3.630 -0.690 0.000) 3.695 4.029 ( 2.773 0.552 0.000) 2.827 4.124 ( -3.808 0.235 0.000) 3.815 4.188 ( 0.124 0.000 0.000) 0.124 4.209 ( -0.936 0.158 0.000) 0.949 4.241 ( 0.123 -0.115 0.000) 0.169 4.241 ( -2.645 -0.077 0.000) 2.646 4.370 ( -0.443 0.241 0.000) 0.504 4.424 ( -0.438 -0.059 0.000) 0.442 4.451 ( -3.736 0.735 0.000) 3.807 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.014 -0.010 0.000) 0.017 1.279 ( 2.398 3.097 0.000) 3.917 1.356 ( -4.267 6.126 0.000) 7.466 1.411 ( 0.957 -4.682 0.000) 4.779 1.506 ( 0.389 -4.985 0.000) 5.000 1.634 ( 3.251 7.453 0.000) 8.131 1.672 ( 0.169 1.450 0.000) 1.460 1.711 ( -4.072 -0.139 0.000) 4.075 1.747 ( 0.284 0.556 0.000) 0.625 1.926 ( -1.905 -12.674 0.000) 12.816 2.022 ( -0.653 -0.335 0.000) 0.734 2.244 ( -3.158 5.636 0.000) 6.460 2.318 ( -1.947 -0.015 0.000) 1.947 2.368 ( -1.249 -1.731 0.000) 2.135 2.413 ( 8.449 -0.316 0.000) 8.455 2.890 ( 2.562 1.693 0.000) 3.071 3.076 ( 0.198 -0.028 0.000) 0.200 3.257 ( -0.373 1.389 0.000) 1.438 3.419 ( -5.998 -1.902 0.000) 6.293 3.532 ( -0.944 -0.051 0.000) 0.946 3.576 ( 4.554 2.190 0.000) 5.053 3.598 ( -0.065 0.041 0.000) 0.077 3.610 ( 3.473 -0.505 0.000) 3.510 3.666 ( 1.475 0.024 0.000) 1.475 3.684 ( 0.900 0.191 0.000) 0.920 3.723 ( -1.239 -2.445 0.000) 2.741 3.838 ( 3.477 0.432 0.000) 3.504 4.026 ( -5.543 -0.159 0.000) 5.545 4.064 ( 1.486 0.808 0.000) 1.692 4.185 ( -1.022 -0.235 0.000) 1.049 4.191 ( 0.077 0.028 0.000) 0.082 4.217 ( -0.029 -0.100 0.000) 0.104 4.248 ( 0.524 -0.060 0.000) 0.527 4.354 ( -0.987 0.072 0.000) 0.990 4.387 ( -2.661 0.109 0.000) 2.663 4.421 ( 0.142 -0.039 0.000) 0.147 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -3.255 0.049 0.000) 3.256 1.264 ( -2.117 -0.236 0.000) 2.130 1.342 ( 3.854 2.551 0.000) 4.622 1.488 ( -6.957 -8.279 0.000) 10.814 1.508 ( 7.617 -3.126 0.000) 8.233 1.576 ( -9.726 -0.775 0.000) 9.757 1.596 ( -8.583 4.207 0.000) 9.559 1.693 ( 7.613 8.671 0.000) 11.539 1.705 ( -0.432 -0.779 0.000) 0.891 1.936 ( -8.461 -0.908 0.000) 8.510 2.008 ( 0.334 -6.423 0.000) 6.431 2.081 ( -7.309 6.165 0.000) 9.562 2.377 ( 5.792 -1.189 0.000) 5.912 2.380 ( 4.773 -4.917 0.000) 6.853 2.627 ( 10.847 3.255 0.000) 11.325 2.969 ( 5.003 2.993 0.000) 5.830 3.124 ( 4.422 0.074 0.000) 4.423 3.128 ( -14.740 0.566 0.000) 14.751 3.260 ( -5.421 -2.977 0.000) 6.184 3.425 ( -7.752 -0.102 0.000) 7.753 3.520 ( -7.464 4.118 0.000) 8.525 3.585 ( -1.294 -0.030 0.000) 1.295 3.633 ( 1.165 -0.043 0.000) 1.166 3.714 ( -0.494 -1.331 0.000) 1.420 3.722 ( 2.361 0.499 0.000) 2.413 3.785 ( 2.229 1.048 0.000) 2.464 3.874 ( 1.304 0.492 0.000) 1.394 3.948 ( -2.875 -1.559 0.000) 3.271 4.097 ( 2.304 -0.326 0.000) 2.327 4.180 ( 0.011 -0.658 0.000) 0.658 4.190 ( -0.096 0.062 0.000) 0.114 4.245 ( 3.108 -0.073 0.000) 3.109 4.259 ( 0.687 0.451 0.000) 0.822 4.336 ( -1.119 -0.756 0.000) 1.350 4.352 ( -1.374 -1.790 0.000) 2.257 4.429 ( 0.650 0.064 0.000) 0.653 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -6.497 0.582 0.000) 6.523 1.254 ( -9.028 -9.800 0.000) 13.325 1.316 ( -9.243 0.778 0.000) 9.275 1.352 ( -6.063 -7.014 0.000) 9.271 1.406 ( -7.064 -1.673 0.000) 7.260 1.434 ( -0.723 3.600 0.000) 3.672 1.625 ( 1.126 0.655 0.000) 1.302 1.732 ( -12.913 -1.676 0.000) 13.022 1.778 ( 4.631 7.519 0.000) 8.831 1.816 ( 13.041 0.310 0.000) 13.045 1.914 ( -6.643 1.766 0.000) 6.873 2.004 ( -0.054 5.286 0.000) 5.286 2.473 ( 1.513 -2.782 0.000) 3.167 2.564 ( 7.163 -2.845 0.000) 7.708 2.750 ( 3.546 5.248 0.000) 6.334 2.796 ( -18.396 -1.580 0.000) 18.464 2.956 ( -4.892 -0.271 0.000) 4.900 3.219 ( 4.784 0.104 0.000) 4.785 3.236 ( 1.606 2.093 0.000) 2.638 3.293 ( -4.938 0.352 0.000) 4.951 3.391 ( -2.273 1.908 0.000) 2.968 3.556 ( -1.443 -0.045 0.000) 1.444 3.625 ( -1.166 1.089 0.000) 1.595 3.679 ( -2.278 0.969 0.000) 2.475 3.726 ( -1.643 0.609 0.000) 1.752 3.795 ( 0.138 -0.928 0.000) 0.938 3.860 ( -3.381 -1.412 0.000) 3.664 3.939 ( 0.991 -1.111 0.000) 1.489 4.130 ( -0.030 -0.779 0.000) 0.779 4.187 ( 0.160 -1.004 0.000) 1.017 4.187 ( -0.117 0.014 0.000) 0.117 4.263 ( -0.016 0.916 0.000) 0.916 4.310 ( 2.020 -0.457 0.000) 2.071 4.325 ( -0.498 -1.547 0.000) 1.625 4.374 ( 3.139 -3.614 0.000) 4.786 4.444 ( 0.964 0.169 0.000) 0.978 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -9.507 1.242 0.000) 9.588 0.996 ( -17.423 -3.906 0.000) 17.855 1.113 ( -8.471 2.562 0.000) 8.850 1.232 ( -7.792 -4.343 0.000) 8.921 1.386 ( -7.816 2.332 0.000) 8.156 1.466 ( 2.305 -11.167 0.000) 11.403 1.529 ( -6.084 -2.852 0.000) 6.719 1.619 ( -0.320 0.033 0.000) 0.322 1.738 ( -5.229 -0.440 0.000) 5.247 1.822 ( -2.961 8.614 0.000) 9.109 1.938 ( -4.898 3.443 0.000) 5.987 2.083 ( 13.864 2.346 0.000) 14.061 2.437 ( -6.690 -3.659 0.000) 7.626 2.484 ( -12.048 0.038 0.000) 12.048 2.526 ( -8.538 5.122 0.000) 9.956 2.715 ( -3.780 5.089 0.000) 6.339 2.919 ( -1.486 -4.034 0.000) 4.299 3.248 ( 1.830 5.936 0.000) 6.212 3.251 ( 0.021 0.406 0.000) 0.407 3.271 ( 0.165 -0.071 0.000) 0.180 3.414 ( 2.241 -3.560 0.000) 4.207 3.554 ( 1.890 0.076 0.000) 1.891 3.617 ( -1.666 4.123 0.000) 4.447 3.632 ( 2.918 1.521 0.000) 3.291 3.657 ( -4.924 0.441 0.000) 4.943 3.786 ( -4.394 -2.039 0.000) 4.844 3.835 ( 2.475 -2.729 0.000) 3.684 3.971 ( 0.554 -4.414 0.000) 4.449 4.112 ( -1.183 0.058 0.000) 1.185 4.184 ( -1.352 -0.945 0.000) 1.649 4.188 ( 0.118 -0.267 0.000) 0.292 4.248 ( -1.131 -0.353 0.000) 1.185 4.333 ( -0.420 -3.887 0.000) 3.910 4.338 ( 1.249 -0.249 0.000) 1.274 4.463 ( 1.070 0.208 0.000) 1.090 4.490 ( 6.466 -1.698 0.000) 6.685 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -12.134 1.442 0.000) 12.220 0.687 ( -14.019 3.903 0.000) 14.553 1.009 ( -0.358 1.679 0.000) 1.717 1.155 ( -3.854 -7.256 0.000) 8.216 1.158 ( -11.947 0.846 0.000) 11.977 1.482 ( -2.571 -0.666 0.000) 2.656 1.522 ( -1.381 -4.047 0.000) 4.276 1.556 ( -18.162 6.358 0.000) 19.243 1.613 ( -9.862 -2.662 0.000) 10.215 1.629 ( 0.773 -1.462 0.000) 1.654 1.851 ( -2.858 1.854 0.000) 3.406 2.196 ( -6.350 -2.232 0.000) 6.731 2.308 ( -4.978 -0.095 0.000) 4.979 2.398 ( 7.476 1.966 0.000) 7.730 2.412 ( -2.192 -0.045 0.000) 2.192 2.598 ( -3.806 5.844 0.000) 6.974 2.865 ( -5.357 -1.105 0.000) 5.469 3.196 ( -5.493 -0.278 0.000) 5.500 3.218 ( -0.263 7.547 0.000) 7.552 3.271 ( -1.300 0.012 0.000) 1.300 3.445 ( -2.899 -3.306 0.000) 4.397 3.562 ( -3.533 -0.005 0.000) 3.533 3.597 ( 2.028 1.089 0.000) 2.302 3.617 ( 3.705 0.093 0.000) 3.706 3.691 ( 2.476 0.733 0.000) 2.582 3.716 ( -4.508 -3.169 0.000) 5.510 3.911 ( 2.234 -2.964 0.000) 3.712 4.013 ( 2.034 -3.235 0.000) 3.821 4.125 ( 3.000 -1.612 0.000) 3.406 4.148 ( -2.626 -0.747 0.000) 2.730 4.195 ( 0.136 -1.239 0.000) 1.247 4.235 ( -0.414 -0.973 0.000) 1.058 4.335 ( -2.415 -5.290 0.000) 5.815 4.368 ( 2.001 1.391 0.000) 2.437 4.481 ( 0.980 0.205 0.000) 1.001 4.625 ( 7.047 -0.151 0.000) 7.048 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -13.235 3.031 0.000) 13.578 0.475 ( 0.081 16.947 0.000) 16.947 0.961 ( -6.835 1.998 0.000) 7.121 1.065 ( -16.928 7.634 0.000) 18.570 1.091 ( 7.590 -1.557 0.000) 7.748 1.187 ( -7.782 2.463 0.000) 8.162 1.408 ( -6.069 -4.824 0.000) 7.753 1.417 ( -5.076 -1.607 0.000) 5.324 1.516 ( -4.815 -3.350 0.000) 5.865 1.648 ( 0.019 -1.288 0.000) 1.288 1.834 ( 0.530 -7.065 0.000) 7.085 2.047 ( -7.674 -2.978 0.000) 8.232 2.258 ( -2.536 -1.867 0.000) 3.149 2.416 ( 1.692 -1.374 0.000) 2.180 2.522 ( -1.088 5.931 0.000) 6.030 2.557 ( 8.520 3.696 0.000) 9.287 2.780 ( -1.026 2.749 0.000) 2.934 3.081 ( -6.064 -0.624 0.000) 6.096 3.194 ( 2.135 4.160 0.000) 4.676 3.199 ( -4.871 0.063 0.000) 4.871 3.365 ( -5.817 -1.485 0.000) 6.003 3.538 ( 0.263 -0.419 0.000) 0.495 3.557 ( -13.213 -9.308 0.000) 16.162 3.668 ( 0.106 -0.453 0.000) 0.465 3.677 ( 2.305 0.001 0.000) 2.305 3.738 ( 2.711 -0.908 0.000) 2.859 3.942 ( 1.513 0.877 0.000) 1.748 4.053 ( 0.087 0.407 0.000) 0.416 4.102 ( -2.977 -1.460 0.000) 3.316 4.205 ( -0.159 -2.631 0.000) 2.636 4.232 ( 4.756 -2.510 0.000) 5.377 4.243 ( 0.535 -0.613 0.000) 0.813 4.302 ( -3.376 -5.709 0.000) 6.633 4.391 ( 1.428 2.601 0.000) 2.967 4.496 ( 0.628 0.221 0.000) 0.666 4.754 ( 6.424 0.792 0.000) 6.473 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 0.000 7.188 0.000) 7.188 0.492 ( 0.000 19.781 0.000) 19.781 0.634 ( 0.000 26.781 0.000) 26.781 0.881 ( 0.000 2.206 0.000) 2.206 1.128 ( -0.000 -7.073 0.000) 7.073 1.231 ( 0.000 0.453 0.000) 0.453 1.342 ( -0.000 -6.674 0.000) 6.674 1.418 ( 0.000 4.111 0.000) 4.111 1.474 ( -0.000 -11.818 0.000) 11.818 1.646 ( 0.000 0.431 0.000) 0.431 1.914 ( -0.000 -12.073 0.000) 12.073 1.986 ( -0.000 -2.435 0.000) 2.435 2.234 ( -0.000 -1.215 0.000) 1.215 2.461 ( -0.000 -2.765 0.000) 2.765 2.462 ( 0.000 9.423 0.000) 9.423 2.629 ( 0.000 3.744 0.000) 3.744 2.858 ( -0.000 -0.488 0.000) 0.488 3.014 ( -0.000 -0.890 0.000) 0.890 3.144 ( 0.000 0.088 0.000) 0.088 3.255 ( -0.000 -0.563 0.000) 0.563 3.266 ( -0.000 -1.272 0.000) 1.272 3.285 ( -0.000 -0.926 0.000) 0.926 3.547 ( -0.000 -0.469 0.000) 0.469 3.672 ( -0.000 -0.007 0.000) 0.007 3.700 ( -0.000 -0.018 0.000) 0.018 3.784 ( -0.000 -2.462 0.000) 2.462 3.970 ( 0.000 4.187 0.000) 4.187 4.023 ( 0.000 0.473 0.000) 0.473 4.053 ( 0.000 0.102 0.000) 0.102 4.220 ( -0.000 -3.129 0.000) 3.129 4.253 ( -0.000 -0.541 0.000) 0.541 4.256 ( -0.000 -0.325 0.000) 0.325 4.330 ( -0.000 -5.109 0.000) 5.109 4.388 ( 0.000 3.171 0.000) 3.171 4.501 ( 0.000 0.191 0.000) 0.191 4.832 ( -0.000 -0.420 0.000) 0.420 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.015 -0.000 0.000) 0.015 1.305 ( 3.732 -0.000 0.000) 3.732 1.376 ( 0.003 -0.000 0.000) 0.003 1.416 ( -3.325 0.000 0.000) 3.325 1.452 ( -1.524 0.000 0.000) 1.524 1.675 ( 2.436 -0.000 0.000) 2.436 1.680 ( 0.342 -0.000 0.000) 0.342 1.751 ( 0.358 -0.000 0.000) 0.358 1.769 ( -1.563 0.000 0.000) 1.563 1.796 ( -3.905 0.000 0.000) 3.905 2.020 ( -0.793 0.000 0.000) 0.793 2.290 ( 1.943 -0.000 0.000) 1.943 2.318 ( -2.248 0.000 0.000) 2.248 2.345 ( -9.360 0.000 0.000) 9.360 2.411 ( 12.450 -0.000 0.000) 12.450 2.900 ( 2.831 -0.000 0.000) 2.831 3.075 ( 0.229 -0.000 0.000) 0.229 3.267 ( -0.422 0.000 0.000) 0.422 3.406 ( -5.873 0.000 0.000) 5.873 3.532 ( -1.081 0.000 0.000) 1.081 3.592 ( 3.157 -0.000 0.000) 3.157 3.599 ( -0.086 0.000 0.000) 0.086 3.606 ( 4.761 -0.000 0.000) 4.761 3.666 ( 1.704 -0.000 0.000) 1.704 3.691 ( 6.742 -0.000 0.000) 6.742 3.702 ( -6.662 0.000 0.000) 6.662 3.840 ( 3.849 -0.000 0.000) 3.849 4.025 ( -5.908 0.000 0.000) 5.908 4.069 ( 1.279 -0.000 0.000) 1.279 4.183 ( -1.164 0.000 0.000) 1.164 4.191 ( 0.088 -0.000 0.000) 0.088 4.217 ( -0.053 0.000 0.000) 0.053 4.247 ( 0.602 -0.000 0.000) 0.602 4.355 ( -1.140 0.000 0.000) 1.140 4.387 ( -3.067 0.000 0.000) 3.067 4.421 ( 0.168 -0.000 0.000) 0.168 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -3.160 0.017 0.000) 3.160 1.286 ( -6.983 3.504 0.000) 7.813 1.368 ( 0.572 1.622 0.000) 1.720 1.391 ( -7.386 -7.047 0.000) 10.208 1.476 ( 11.425 -1.892 0.000) 11.580 1.577 ( -7.975 0.214 0.000) 7.978 1.637 ( -8.914 2.538 0.000) 9.268 1.692 ( 0.139 -1.141 0.000) 1.150 1.795 ( 6.853 8.305 0.000) 10.768 1.923 ( 5.785 -7.515 0.000) 9.484 1.928 ( -8.656 -0.418 0.000) 8.666 2.137 ( -9.175 2.957 0.000) 9.639 2.337 ( 4.411 -2.248 0.000) 4.951 2.368 ( 5.350 -0.428 0.000) 5.367 2.649 ( 11.234 0.791 0.000) 11.262 2.993 ( 4.775 1.153 0.000) 4.912 3.124 ( 4.446 0.022 0.000) 4.446 3.136 ( -17.366 0.567 0.000) 17.375 3.236 ( -2.827 -1.212 0.000) 3.076 3.424 ( -7.617 -0.037 0.000) 7.617 3.556 ( -7.620 1.783 0.000) 7.826 3.585 ( -1.314 -0.010 0.000) 1.314 3.634 ( 1.553 0.237 0.000) 1.571 3.698 ( -0.149 -1.054 0.000) 1.065 3.726 ( 2.407 0.183 0.000) 2.414 3.792 ( 3.162 0.299 0.000) 3.176 3.877 ( -0.028 0.075 0.000) 0.080 3.936 ( -2.522 -0.506 0.000) 2.572 4.095 ( 1.711 -0.081 0.000) 1.713 4.175 ( -0.027 -0.259 0.000) 0.260 4.191 ( -0.098 0.025 0.000) 0.101 4.244 ( 3.265 -0.051 0.000) 3.266 4.263 ( 1.041 0.192 0.000) 1.058 4.329 ( -1.590 -0.303 0.000) 1.619 4.338 ( -2.219 -0.625 0.000) 2.306 4.429 ( 0.692 0.021 0.000) 0.693 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -6.100 0.375 0.000) 6.111 1.163 ( -8.067 -5.733 0.000) 9.896 1.279 ( -5.321 -4.784 0.000) 7.156 1.321 ( -7.290 0.239 0.000) 7.294 1.401 ( -10.216 -0.009 0.000) 10.216 1.473 ( -3.139 2.838 0.000) 4.232 1.628 ( 0.340 -0.143 0.000) 0.369 1.716 ( -12.641 -1.041 0.000) 12.684 1.820 ( 14.490 0.255 0.000) 14.492 1.835 ( -2.557 2.259 0.000) 3.412 1.955 ( -0.014 4.980 0.000) 4.980 2.050 ( 0.662 2.327 0.000) 2.419 2.447 ( 0.822 -1.677 0.000) 1.867 2.526 ( 10.938 -3.063 0.000) 11.359 2.775 ( -18.019 -1.488 0.000) 18.081 2.799 ( 3.283 2.921 0.000) 4.394 2.951 ( -8.352 -0.423 0.000) 8.363 3.220 ( 4.746 0.046 0.000) 4.746 3.262 ( 5.071 2.013 0.000) 5.455 3.296 ( -4.736 0.209 0.000) 4.741 3.412 ( -5.482 1.614 0.000) 5.715 3.555 ( -1.421 -0.027 0.000) 1.421 3.636 ( -0.978 1.146 0.000) 1.506 3.677 ( -0.188 -1.195 0.000) 1.209 3.732 ( -1.696 0.352 0.000) 1.732 3.792 ( -1.990 0.385 0.000) 2.027 3.849 ( -2.761 -0.557 0.000) 2.816 3.924 ( -0.349 -1.245 0.000) 1.293 4.124 ( 0.514 -0.366 0.000) 0.631 4.176 ( -0.192 -0.787 0.000) 0.810 4.187 ( -0.174 0.013 0.000) 0.175 4.275 ( -0.236 1.176 0.000) 1.199 4.302 ( -0.771 -0.832 0.000) 1.134 4.307 ( -0.346 -1.539 0.000) 1.577 4.345 ( 5.307 -1.396 0.000) 5.487 4.445 ( 0.987 0.094 0.000) 0.991 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -9.263 1.186 0.000) 9.338 0.984 ( -10.808 1.716 0.000) 10.943 1.143 ( -8.014 2.431 0.000) 8.375 1.192 ( -9.398 -2.674 0.000) 9.771 1.330 ( 1.630 -12.083 0.000) 12.193 1.405 ( -10.395 1.087 0.000) 10.451 1.499 ( -3.836 -2.409 0.000) 4.530 1.621 ( -1.162 0.153 0.000) 1.172 1.724 ( -6.544 -1.579 0.000) 6.732 1.920 ( -5.370 7.728 0.000) 9.411 1.975 ( -6.015 2.824 0.000) 6.645 2.112 ( 14.794 2.569 0.000) 15.016 2.395 ( -7.037 -3.514 0.000) 7.866 2.477 ( -9.308 -0.582 0.000) 9.326 2.585 ( -9.242 4.262 0.000) 10.178 2.772 ( -3.274 4.631 0.000) 5.671 2.867 ( -0.254 -4.565 0.000) 4.572 3.256 ( -0.128 0.490 0.000) 0.506 3.269 ( 0.015 -0.199 0.000) 0.200 3.312 ( 2.412 4.476 0.000) 5.085 3.374 ( 0.179 -2.836 0.000) 2.841 3.555 ( 1.953 0.040 0.000) 1.954 3.648 ( 2.316 1.656 0.000) 2.847 3.662 ( -5.113 0.323 0.000) 5.123 3.663 ( -0.378 3.459 0.000) 3.479 3.767 ( -2.749 -1.557 0.000) 3.160 3.807 ( 0.567 -1.648 0.000) 1.742 3.916 ( -1.865 -5.197 0.000) 5.522 4.117 ( -0.634 0.639 0.000) 0.901 4.171 ( -1.329 -1.320 0.000) 1.873 4.185 ( -0.170 -0.201 0.000) 0.263 4.245 ( -1.779 -0.253 0.000) 1.797 4.292 ( -1.181 -3.027 0.000) 3.249 4.336 ( 2.171 -0.166 0.000) 2.178 4.465 ( 1.064 0.147 0.000) 1.074 4.477 ( 7.333 -0.689 0.000) 7.365 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -12.466 0.898 0.000) 12.498 0.780 ( -5.247 11.839 0.000) 12.949 1.036 ( -0.908 2.866 0.000) 3.007 1.079 ( -4.394 -5.819 0.000) 7.292 1.160 ( -12.181 -0.391 0.000) 12.187 1.430 ( -0.157 -10.578 0.000) 10.579 1.479 ( -1.765 -0.001 0.000) 1.765 1.563 ( -17.400 -2.673 0.000) 17.605 1.611 ( -0.107 -1.622 0.000) 1.625 1.638 ( -9.469 3.403 0.000) 10.061 1.878 ( -5.624 2.671 0.000) 6.226 2.174 ( -9.008 -1.605 0.000) 9.150 2.324 ( -8.027 3.008 0.000) 8.572 2.414 ( -3.305 0.170 0.000) 3.309 2.415 ( 10.510 1.124 0.000) 10.570 2.659 ( -4.154 4.835 0.000) 6.374 2.849 ( -3.967 -1.781 0.000) 4.349 3.194 ( -5.635 -0.032 0.000) 5.635 3.271 ( -1.346 -0.091 0.000) 1.349 3.304 ( -0.548 7.253 0.000) 7.274 3.398 ( -1.008 -4.614 0.000) 4.723 3.562 ( -3.848 0.059 0.000) 3.849 3.613 ( -1.875 1.639 0.000) 2.491 3.618 ( 3.656 -0.005 0.000) 3.656 3.676 ( -5.837 -3.043 0.000) 6.582 3.703 ( 1.372 0.585 0.000) 1.492 3.880 ( 3.924 -2.248 0.000) 4.522 3.970 ( 4.995 -4.165 0.000) 6.503 4.111 ( 0.411 -0.831 0.000) 0.927 4.138 ( -2.624 -1.043 0.000) 2.824 4.181 ( -0.705 -1.181 0.000) 1.375 4.227 ( -0.129 -0.484 0.000) 0.501 4.286 ( -1.532 -3.226 0.000) 3.571 4.381 ( 2.641 0.966 0.000) 2.812 4.484 ( 1.000 0.190 0.000) 1.018 4.624 ( 7.654 -0.108 0.000) 7.655 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -13.143 0.023 0.000) 13.143 0.688 ( 4.979 19.224 0.000) 19.858 0.974 ( -6.853 0.185 0.000) 6.856 1.046 ( -5.754 -4.715 0.000) 7.439 1.089 ( 7.146 1.467 0.000) 7.295 1.244 ( -8.793 -3.046 0.000) 9.305 1.380 ( -14.129 6.143 0.000) 15.407 1.409 ( -5.629 0.217 0.000) 5.633 1.495 ( -1.255 -1.891 0.000) 2.270 1.626 ( 0.085 -2.516 0.000) 2.517 1.762 ( -4.909 -5.371 0.000) 7.276 2.012 ( -7.540 -3.058 0.000) 8.136 2.231 ( -2.654 -2.402 0.000) 3.580 2.395 ( 0.641 -1.798 0.000) 1.909 2.583 ( -1.113 4.310 0.000) 4.452 2.597 ( 8.833 3.225 0.000) 9.403 2.789 ( -1.547 -1.154 0.000) 1.930 3.074 ( -6.313 -0.442 0.000) 6.328 3.200 ( -4.835 -0.014 0.000) 4.835 3.249 ( -0.319 4.940 0.000) 4.950 3.354 ( -4.214 -0.043 0.000) 4.214 3.461 ( -14.387 -7.026 0.000) 16.011 3.534 ( 0.131 -0.372 0.000) 0.394 3.666 ( 1.076 -0.238 0.000) 1.102 3.677 ( 2.228 -0.091 0.000) 2.230 3.727 ( 1.620 -0.838 0.000) 1.824 3.958 ( 3.905 1.806 0.000) 4.303 4.054 ( 0.889 -0.218 0.000) 0.915 4.090 ( -2.867 -0.761 0.000) 2.966 4.177 ( 4.101 -6.346 0.000) 7.556 4.177 ( -0.548 -2.236 0.000) 2.302 4.237 ( 0.633 -0.400 0.000) 0.749 4.267 ( -1.651 -1.239 0.000) 2.064 4.417 ( 1.734 1.909 0.000) 2.579 4.499 ( 0.711 0.332 0.000) 0.785 4.759 ( 6.061 0.126 0.000) 6.062 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 1.952 0.000) 1.952 0.689 ( 0.000 13.510 0.000) 13.510 0.902 ( 0.000 1.289 0.000) 1.289 0.927 ( 0.000 24.480 0.000) 24.480 1.067 ( -0.000 -2.459 0.000) 2.459 1.237 ( 0.000 0.530 0.000) 0.530 1.286 ( -0.000 -2.615 0.000) 2.615 1.331 ( -0.000 -12.812 0.000) 12.812 1.455 ( 0.000 2.272 0.000) 2.272 1.638 ( -0.000 -1.746 0.000) 1.746 1.780 ( -0.000 -11.301 0.000) 11.301 1.955 ( -0.000 -2.934 0.000) 2.934 2.215 ( -0.000 -2.122 0.000) 2.122 2.427 ( -0.000 -3.021 0.000) 3.021 2.550 ( 0.000 5.861 0.000) 5.861 2.675 ( 0.000 4.024 0.000) 4.024 2.830 ( -0.000 -4.628 0.000) 4.628 3.003 ( -0.000 -1.000 0.000) 1.000 3.145 ( 0.000 0.068 0.000) 0.068 3.251 ( -0.000 -1.242 0.000) 1.242 3.271 ( -0.000 -1.397 0.000) 1.397 3.272 ( 0.000 3.925 0.000) 3.925 3.541 ( -0.000 -0.505 0.000) 0.505 3.675 ( 0.000 0.372 0.000) 0.372 3.699 ( -0.000 -0.118 0.000) 0.118 3.758 ( -0.000 -1.996 0.000) 1.996 4.012 ( 0.000 3.079 0.000) 3.079 4.029 ( 0.000 0.618 0.000) 0.618 4.054 ( 0.000 0.072 0.000) 0.072 4.186 ( -0.000 -2.761 0.000) 2.761 4.247 ( -0.000 -0.468 0.000) 0.468 4.251 ( -0.000 -1.630 0.000) 1.630 4.264 ( -0.000 -5.212 0.000) 5.212 4.421 ( 0.000 2.515 0.000) 2.515 4.504 ( 0.000 0.379 0.000) 0.379 4.827 ( -0.000 -0.503 0.000) 0.503 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -5.937 0.000 0.000) 5.937 1.130 ( -7.885 0.000 0.000) 7.885 1.251 ( -5.374 0.000 0.000) 5.374 1.323 ( -6.641 0.000 0.000) 6.641 1.401 ( -10.854 0.000 0.000) 10.854 1.491 ( -3.933 0.000 0.000) 3.933 1.626 ( -0.658 0.000 0.000) 0.658 1.710 ( -11.868 0.000 0.000) 11.868 1.821 ( 15.064 -0.000 0.000) 15.064 1.845 ( -5.679 0.000 0.000) 5.679 1.993 ( 2.596 -0.000 0.000) 2.596 2.059 ( 1.217 -0.000 0.000) 1.217 2.437 ( 0.524 -0.000 0.000) 0.524 2.507 ( 12.324 -0.000 0.000) 12.324 2.765 ( -19.011 0.000 0.000) 19.011 2.817 ( 4.243 -0.000 0.000) 4.243 2.948 ( -9.357 0.000 0.000) 9.357 3.220 ( 4.733 -0.000 0.000) 4.733 3.274 ( 6.088 -0.000 0.000) 6.088 3.297 ( -4.661 0.000 0.000) 4.661 3.422 ( -6.737 0.000 0.000) 6.737 3.555 ( -1.414 0.000 0.000) 1.414 3.649 ( -2.010 0.000 0.000) 2.010 3.663 ( 1.542 -0.000 0.000) 1.542 3.734 ( -1.716 0.000 0.000) 1.716 3.796 ( -2.501 0.000 0.000) 2.501 3.846 ( -2.233 0.000 0.000) 2.233 3.916 ( -1.204 0.000 0.000) 1.204 4.122 ( 0.848 -0.000 0.000) 0.848 4.171 ( -0.461 0.000 0.000) 0.461 4.188 ( -0.195 0.000 0.000) 0.195 4.289 ( -2.429 0.000 0.000) 2.429 4.291 ( 1.822 -0.000 0.000) 1.822 4.297 ( -1.866 0.000 0.000) 1.866 4.338 ( 6.217 -0.000 0.000) 6.217 4.446 ( 0.996 -0.000 0.000) 0.996 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -9.070 0.492 0.000) 9.083 1.025 ( -3.091 4.186 0.000) 5.204 1.164 ( -7.488 1.050 0.000) 7.561 1.172 ( -8.713 -0.637 0.000) 8.736 1.208 ( -3.725 -8.005 0.000) 8.829 1.412 ( -14.396 0.246 0.000) 14.398 1.478 ( -0.185 -0.978 0.000) 0.995 1.622 ( -1.740 0.085 0.000) 1.742 1.709 ( -7.319 -0.742 0.000) 7.356 1.981 ( -12.020 2.398 0.000) 12.257 2.002 ( -2.150 1.832 0.000) 2.825 2.136 ( 16.189 1.292 0.000) 16.240 2.364 ( -8.144 -1.630 0.000) 8.306 2.472 ( -8.295 -0.197 0.000) 8.297 2.617 ( -8.008 1.352 0.000) 8.121 2.810 ( -0.588 1.158 0.000) 1.299 2.830 ( -1.462 -1.039 0.000) 1.794 3.261 ( 0.075 0.415 0.000) 0.422 3.266 ( -0.337 -0.299 0.000) 0.451 3.323 ( -2.262 -1.132 0.000) 2.529 3.375 ( 3.293 1.565 0.000) 3.646 3.555 ( 1.988 0.011 0.000) 1.988 3.664 ( -5.224 0.118 0.000) 5.225 3.665 ( 2.678 0.986 0.000) 2.854 3.693 ( 0.823 1.650 0.000) 1.844 3.746 ( -0.973 -1.721 0.000) 1.976 3.811 ( -1.706 2.338 0.000) 2.894 3.858 ( -4.033 -4.661 0.000) 6.164 4.125 ( -0.247 0.724 0.000) 0.765 4.156 ( -1.427 -1.025 0.000) 1.757 4.183 ( -0.358 -0.075 0.000) 0.366 4.243 ( -2.111 -0.091 0.000) 2.113 4.268 ( -1.319 -1.058 0.000) 1.691 4.334 ( 2.685 -0.058 0.000) 2.685 4.466 ( 1.062 0.053 0.000) 1.063 4.472 ( 7.605 -0.182 0.000) 7.607 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -13.434 0.427 0.000) 13.441 0.939 ( 0.577 15.195 0.000) 15.206 1.027 ( -4.709 -2.972 0.000) 5.569 1.068 ( -1.070 2.547 0.000) 2.763 1.151 ( -11.841 -0.983 0.000) 11.882 1.293 ( 1.737 -13.473 0.000) 13.585 1.480 ( -0.889 0.199 0.000) 0.911 1.527 ( -17.502 -2.955 0.000) 17.749 1.595 ( -1.154 -1.109 0.000) 1.601 1.665 ( -10.442 1.337 0.000) 10.528 1.906 ( -7.891 1.999 0.000) 8.140 2.160 ( -10.985 -0.843 0.000) 11.017 2.366 ( -8.595 3.677 0.000) 9.349 2.412 ( -4.730 -0.565 0.000) 4.763 2.424 ( 12.626 0.461 0.000) 12.634 2.709 ( -5.100 3.844 0.000) 6.386 2.825 ( -3.640 -2.256 0.000) 4.283 3.194 ( -5.745 0.071 0.000) 5.746 3.270 ( -1.370 -0.095 0.000) 1.374 3.349 ( 0.264 -3.496 0.000) 3.506 3.377 ( 0.432 5.143 0.000) 5.161 3.563 ( -4.106 0.064 0.000) 4.106 3.617 ( 3.648 -0.042 0.000) 3.649 3.626 ( -10.432 -0.463 0.000) 10.442 3.648 ( -2.378 -0.779 0.000) 2.502 3.708 ( 0.563 0.328 0.000) 0.652 3.863 ( 6.924 -0.841 0.000) 6.975 3.925 ( 6.151 -3.334 0.000) 6.996 4.107 ( -1.157 0.173 0.000) 1.170 4.125 ( -2.437 -1.131 0.000) 2.686 4.170 ( -1.200 -0.686 0.000) 1.382 4.224 ( 0.027 -0.204 0.000) 0.206 4.260 ( -0.495 -1.517 0.000) 1.595 4.390 ( 3.020 0.490 0.000) 3.060 4.485 ( 1.038 0.117 0.000) 1.044 4.623 ( 7.899 -0.048 0.000) 7.899 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -15.117 -2.394 0.000) 15.305 0.886 ( -1.391 13.489 0.000) 13.561 0.973 ( -6.182 -0.040 0.000) 6.182 1.007 ( 1.049 -1.380 0.000) 1.733 1.115 ( 6.258 2.528 0.000) 6.749 1.173 ( -7.944 -4.753 0.000) 9.257 1.419 ( -5.265 1.479 0.000) 5.468 1.434 ( -0.569 -4.059 0.000) 4.098 1.496 ( -8.199 5.543 0.000) 9.897 1.594 ( -0.313 -2.901 0.000) 2.918 1.712 ( -9.808 -3.268 0.000) 10.338 1.980 ( -7.676 -2.435 0.000) 8.053 2.215 ( -4.352 -0.219 0.000) 4.358 2.378 ( -0.394 -1.148 0.000) 1.214 2.618 ( -2.333 1.821 0.000) 2.960 2.628 ( 9.240 2.114 0.000) 9.479 2.761 ( -3.444 -3.255 0.000) 4.739 3.071 ( -6.582 -0.193 0.000) 6.584 3.199 ( -4.770 -0.058 0.000) 4.770 3.285 ( -3.829 1.023 0.000) 3.963 3.369 ( -4.446 0.790 0.000) 4.516 3.411 ( -8.453 0.156 0.000) 8.454 3.530 ( 0.001 -0.245 0.000) 0.245 3.657 ( 1.138 -1.457 0.000) 1.849 3.676 ( 2.159 -0.125 0.000) 2.163 3.721 ( 0.990 -0.173 0.000) 1.005 3.980 ( 5.007 1.901 0.000) 5.355 4.048 ( 2.270 -1.100 0.000) 2.522 4.083 ( -2.317 -0.551 0.000) 2.381 4.107 ( 1.800 -5.192 0.000) 5.496 4.156 ( -0.754 -1.468 0.000) 1.651 4.234 ( 0.626 -0.245 0.000) 0.672 4.259 ( -0.246 -0.360 0.000) 0.436 4.434 ( 1.855 1.083 0.000) 2.148 4.503 ( 0.886 0.359 0.000) 0.956 4.759 ( 5.788 -0.056 0.000) 5.788 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( -0.000 -4.663 0.000) 4.663 0.769 ( 0.000 0.804 0.000) 0.804 0.911 ( 0.000 0.468 0.000) 0.468 1.105 ( 0.000 9.001 0.000) 9.001 1.185 ( 0.000 19.810 0.000) 19.810 1.193 ( -0.000 -10.335 0.000) 10.335 1.242 ( 0.000 0.465 0.000) 0.465 1.286 ( 0.000 2.349 0.000) 2.349 1.466 ( -0.000 -0.460 0.000) 0.460 1.609 ( -0.000 -3.137 0.000) 3.137 1.661 ( -0.000 -9.271 0.000) 9.271 1.921 ( -0.000 -2.914 0.000) 2.914 2.187 ( -0.000 -2.624 0.000) 2.624 2.395 ( -0.000 -2.413 0.000) 2.413 2.594 ( 0.000 1.704 0.000) 1.704 2.717 ( 0.000 3.315 0.000) 3.315 2.761 ( -0.000 -6.591 0.000) 6.591 2.993 ( -0.000 -0.848 0.000) 0.848 3.145 ( 0.000 0.035 0.000) 0.035 3.238 ( -0.000 -0.977 0.000) 0.977 3.255 ( -0.000 -1.385 0.000) 1.385 3.342 ( 0.000 7.810 0.000) 7.810 3.536 ( -0.000 -0.413 0.000) 0.413 3.676 ( -0.000 -0.546 0.000) 0.546 3.697 ( -0.000 -0.184 0.000) 0.184 3.739 ( -0.000 -1.222 0.000) 1.222 4.036 ( 0.000 0.603 0.000) 0.603 4.039 ( 0.000 1.739 0.000) 1.739 4.054 ( 0.000 0.013 0.000) 0.013 4.159 ( -0.000 -2.038 0.000) 2.038 4.180 ( -0.000 -6.963 0.000) 6.963 4.243 ( -0.000 -0.351 0.000) 0.351 4.256 ( 0.000 0.257 0.000) 0.257 4.444 ( 0.000 1.530 0.000) 1.530 4.510 ( 0.000 0.590 0.000) 0.590 4.821 ( -0.000 -0.457 0.000) 0.457 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -13.951 0.000 0.000) 13.951 1.006 ( -5.675 0.000 0.000) 5.675 1.085 ( -0.663 0.000 0.000) 0.663 1.102 ( 6.997 -0.000 0.000) 6.997 1.144 ( -12.010 0.000 0.000) 12.010 1.145 ( -0.860 0.000 0.000) 0.860 1.482 ( -0.450 0.000 0.000) 0.450 1.508 ( -17.991 0.000 0.000) 17.991 1.588 ( -1.679 0.000 0.000) 1.679 1.672 ( -11.070 0.000 0.000) 11.070 1.918 ( -8.756 0.000 0.000) 8.756 2.155 ( -11.738 0.000 0.000) 11.738 2.398 ( -11.355 0.000 0.000) 11.355 2.399 ( -2.182 0.000 0.000) 2.182 2.426 ( 13.397 -0.000 0.000) 13.397 2.736 ( -5.736 0.000 0.000) 5.736 2.807 ( -3.750 0.000 0.000) 3.750 3.195 ( -5.786 0.000 0.000) 5.786 3.269 ( -1.378 0.000 0.000) 1.378 3.327 ( 1.348 -0.000 0.000) 1.348 3.410 ( 0.885 -0.000 0.000) 0.885 3.563 ( -4.209 0.000 0.000) 4.209 3.615 ( -13.204 0.000 0.000) 13.204 3.617 ( 3.655 -0.000 0.000) 3.655 3.651 ( -2.030 0.000 0.000) 2.030 3.710 ( 0.207 -0.000 0.000) 0.207 3.859 ( 8.458 -0.000 0.000) 8.458 3.904 ( 6.273 -0.000 0.000) 6.273 4.113 ( -1.537 0.000 0.000) 1.537 4.114 ( -2.419 0.000 0.000) 2.419 4.166 ( -1.357 0.000 0.000) 1.357 4.222 ( 0.070 -0.000 0.000) 0.070 4.251 ( -0.109 0.000 0.000) 0.109 4.392 ( 3.144 -0.000 0.000) 3.144 4.486 ( 1.057 -0.000 0.000) 1.057 4.623 ( 7.962 -0.000 0.000) 7.962 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -17.586 -1.487 0.000) 17.649 0.960 ( -15.128 2.402 0.000) 15.317 0.974 ( -5.820 0.134 0.000) 5.822 0.998 ( 1.546 -2.331 0.000) 2.797 1.137 ( 5.926 1.074 0.000) 6.023 1.211 ( 3.702 10.776 0.000) 11.394 1.344 ( 3.958 -10.502 0.000) 11.223 1.436 ( -4.514 1.089 0.000) 4.643 1.543 ( -5.326 1.802 0.000) 5.623 1.567 ( -0.872 -1.550 0.000) 1.778 1.690 ( -13.243 -0.735 0.000) 13.264 1.960 ( -7.885 -0.956 0.000) 7.942 2.222 ( -6.634 0.788 0.000) 6.681 2.368 ( -0.778 -0.451 0.000) 0.899 2.628 ( -4.682 0.185 0.000) 4.685 2.644 ( 9.516 0.726 0.000) 9.543 2.730 ( -3.725 -1.642 0.000) 4.071 3.070 ( -6.755 -0.039 0.000) 6.755 3.199 ( -4.717 -0.031 0.000) 4.717 3.286 ( -4.191 -0.239 0.000) 4.198 3.357 ( -11.824 -0.917 0.000) 11.859 3.450 ( 2.137 3.242 0.000) 3.883 3.528 ( -0.081 -0.084 0.000) 0.117 3.637 ( 0.134 -1.472 0.000) 1.478 3.674 ( 2.119 -0.058 0.000) 2.120 3.721 ( 0.893 0.076 0.000) 0.896 4.001 ( 5.566 1.776 0.000) 5.842 4.026 ( 4.866 -2.411 0.000) 5.431 4.071 ( -1.699 -1.185 0.000) 2.071 4.078 ( -1.822 -0.232 0.000) 1.837 4.144 ( -0.853 -0.511 0.000) 0.994 4.232 ( 0.611 -0.082 0.000) 0.617 4.257 ( 0.379 -0.095 0.000) 0.390 4.442 ( 1.849 0.334 0.000) 1.879 4.506 ( 1.051 0.164 0.000) 1.064 4.758 ( 5.640 -0.038 0.000) 5.640 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( -0.000 -8.388 0.000) 8.388 0.750 ( -0.000 -2.481 0.000) 2.481 0.916 ( 0.000 0.516 0.000) 0.516 1.092 ( -0.000 -6.394 0.000) 6.394 1.231 ( 0.000 11.356 0.000) 11.356 1.247 ( 0.000 0.271 0.000) 0.271 1.324 ( 0.000 3.561 0.000) 3.561 1.382 ( 0.000 13.764 0.000) 13.764 1.441 ( -0.000 -4.039 0.000) 4.039 1.571 ( -0.000 -6.633 0.000) 6.633 1.572 ( -0.000 -2.983 0.000) 2.983 1.892 ( -0.000 -1.951 0.000) 1.951 2.160 ( -0.000 -1.889 0.000) 1.889 2.374 ( -0.000 -1.309 0.000) 1.309 2.587 ( -0.000 -2.393 0.000) 2.393 2.704 ( -0.000 -2.830 0.000) 2.830 2.747 ( 0.000 1.865 0.000) 1.865 2.985 ( -0.000 -0.484 0.000) 0.484 3.145 ( 0.000 0.012 0.000) 0.012 3.229 ( -0.000 -0.533 0.000) 0.533 3.241 ( -0.000 -0.858 0.000) 0.858 3.435 ( 0.000 7.730 0.000) 7.730 3.532 ( -0.000 -0.231 0.000) 0.231 3.657 ( -0.000 -2.715 0.000) 2.715 3.695 ( -0.000 -0.141 0.000) 0.141 3.732 ( -0.000 -0.074 0.000) 0.074 4.042 ( 0.000 0.398 0.000) 0.398 4.053 ( 0.000 0.916 0.000) 0.916 4.054 ( -0.000 -0.037 0.000) 0.037 4.110 ( -0.000 -4.969 0.000) 4.969 4.141 ( -0.000 -1.082 0.000) 1.082 4.239 ( -0.000 -0.184 0.000) 0.184 4.260 ( 0.000 0.328 0.000) 0.328 4.456 ( 0.000 0.626 0.000) 0.626 4.516 ( 0.000 0.494 0.000) 0.494 4.817 ( -0.000 -0.275 0.000) 0.275 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.115 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.393 ( -0.000 -0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.504 ( -0.000 -0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.489 ( -0.000 -0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.733 ( -0.000 -0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.062 ( -0.000 -0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.815 ( 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: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.000 0.000 11.498) 11.498 0.407 ( 0.000 0.000 17.660) 17.660 0.639 ( 0.000 0.000 11.212) 11.212 0.871 ( 0.000 0.000 8.920) 8.920 1.064 ( 0.000 0.000 -10.861) 10.861 1.308 ( 0.000 0.000 1.172) 1.172 1.342 ( 0.000 0.000 1.123) 1.123 1.516 ( 0.000 0.000 -8.388) 8.388 1.671 ( 0.000 0.000 8.944) 8.944 1.759 ( 0.000 0.000 11.528) 11.528 1.928 ( 0.000 0.000 -4.670) 4.670 2.180 ( 0.000 0.000 3.984) 3.984 2.249 ( 0.000 0.000 1.460) 1.460 2.283 ( 0.000 0.000 3.081) 3.081 2.457 ( 0.000 0.000 -3.242) 3.242 2.526 ( 0.000 0.000 -2.736) 2.736 2.658 ( 0.000 0.000 -2.283) 2.283 2.976 ( 0.000 0.000 -21.275) 21.275 3.050 ( 0.000 0.000 1.896) 1.896 3.130 ( 0.000 0.000 -1.090) 1.090 3.290 ( 0.000 0.000 0.272) 0.272 3.293 ( 0.000 0.000 0.144) 0.144 3.582 ( 0.000 0.000 1.665) 1.665 3.657 ( 0.000 0.000 -1.566) 1.566 3.744 ( 0.000 0.000 0.749) 0.749 3.821 ( 0.000 0.000 -1.775) 1.775 4.019 ( 0.000 0.000 2.118) 2.118 4.023 ( 0.000 0.000 0.503) 0.503 4.047 ( 0.000 0.000 -0.347) 0.347 4.127 ( 0.000 0.000 -3.163) 3.163 4.266 ( 0.000 0.000 0.366) 0.366 4.284 ( 0.000 0.000 -0.330) 0.330 4.352 ( 0.000 0.000 0.799) 0.799 4.353 ( 0.000 0.000 1.937) 1.937 4.711 ( 0.000 0.000 8.271) 8.271 5.070 ( 0.000 0.000 -5.113) 5.113 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 16.046 5.016 6.673) 18.087 0.537 ( 14.260 -7.665 5.661) 17.150 0.890 ( 13.070 -1.666 -2.140) 13.349 0.959 ( 13.826 -2.750 19.913) 24.397 1.039 ( -1.477 -1.267 -5.971) 6.280 1.302 ( 0.956 3.699 0.982) 3.945 1.363 ( 2.257 -2.073 -0.566) 3.117 1.570 ( 3.894 3.066 -3.759) 6.221 1.636 ( -1.137 -0.555 7.793) 7.895 1.789 ( 4.316 5.090 9.742) 11.808 1.927 ( -1.518 -0.160 -3.264) 3.604 2.128 ( -0.578 1.401 2.615) 3.023 2.276 ( 2.443 -1.429 1.721) 3.312 2.315 ( 2.279 -3.289 1.103) 4.150 2.399 ( -5.616 -0.466 -3.954) 6.884 2.611 ( -1.507 0.560 3.732) 4.063 2.660 ( 10.115 -1.922 -2.017) 10.492 2.936 ( -3.298 -0.145 -18.874) 19.160 3.103 ( 4.938 0.086 0.944) 5.028 3.192 ( 5.489 -0.071 -2.512) 6.037 3.315 ( 2.087 0.008 -0.512) 2.149 3.474 ( 8.489 0.903 -8.361) 11.949 3.571 ( -0.753 0.360 1.143) 1.415 3.638 ( -1.605 0.458 -1.734) 2.407 3.738 ( -0.890 -0.394 1.491) 1.781 3.843 ( 0.767 0.032 -0.556) 0.948 3.944 ( -1.403 1.556 0.781) 2.236 4.028 ( -0.702 -0.490 -0.455) 0.970 4.096 ( -0.490 1.225 -2.323) 2.672 4.109 ( -0.013 -0.404 -3.703) 3.725 4.288 ( 0.932 1.990 0.220) 2.209 4.308 ( 3.519 2.047 -0.554) 4.108 4.333 ( -1.163 -0.937 2.035) 2.524 4.358 ( -0.601 -3.572 0.170) 3.626 4.678 ( -3.041 0.429 8.056) 8.622 4.910 ( -10.238 2.736 3.546) 11.175 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 18.945 3.993 3.493) 19.674 0.877 ( 16.267 -2.050 3.279) 16.721 1.010 ( 3.924 2.665 2.509) 5.366 1.104 ( 11.039 -1.751 0.303) 11.181 1.300 ( 4.037 3.703 0.805) 5.537 1.395 ( 12.929 -3.011 3.510) 13.731 1.439 ( 7.793 -4.061 0.143) 8.789 1.589 ( 0.825 2.777 3.559) 4.589 1.646 ( 0.519 -2.495 3.113) 4.023 1.844 ( -1.713 0.497 0.093) 1.786 1.865 ( 2.220 2.622 10.688) 11.226 2.218 ( 7.643 -0.126 -3.453) 8.388 2.234 ( -7.794 0.434 -3.076) 8.390 2.374 ( 7.372 0.024 2.203) 7.694 2.443 ( 5.907 -5.105 0.500) 7.823 2.577 ( -1.336 2.899 5.899) 6.707 2.816 ( 1.420 -0.156 -6.254) 6.415 2.930 ( 5.505 -2.411 -13.852) 15.099 3.210 ( 5.636 0.034 0.350) 5.647 3.291 ( 3.852 -0.218 -3.871) 5.465 3.345 ( 0.316 -0.732 -0.283) 0.847 3.520 ( -1.962 -0.564 -4.112) 4.591 3.574 ( 1.924 0.320 0.271) 1.969 3.605 ( -1.884 0.251 -1.083) 2.188 3.707 ( -2.733 0.023 2.997) 4.056 3.823 ( -0.454 1.410 2.791) 3.160 3.940 ( -2.788 2.237 -2.796) 4.538 3.980 ( -0.390 0.565 -6.209) 6.246 4.104 ( -0.174 0.223 -1.051) 1.089 4.111 ( 2.041 -0.218 -1.209) 2.382 4.286 ( -0.203 1.753 0.912) 1.987 4.300 ( -1.334 0.261 1.998) 2.417 4.344 ( 0.122 -1.464 0.790) 1.668 4.395 ( 2.330 0.151 -2.204) 3.211 4.604 ( -4.044 0.643 8.027) 9.011 4.738 ( -6.381 2.472 4.670) 8.285 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 12.667 0.511 7.150) 14.554 1.096 ( 9.726 -0.304 1.972) 9.929 1.230 ( 18.736 6.328 6.248) 20.739 1.337 ( 6.757 1.027 1.410) 6.978 1.346 ( 7.787 2.474 0.424) 8.182 1.476 ( 3.254 -0.785 -5.102) 6.102 1.577 ( 1.262 1.569 -0.207) 2.024 1.608 ( 0.132 -2.842 -1.190) 3.084 1.733 ( 0.423 -2.401 2.228) 3.303 1.783 ( -1.069 -3.407 4.570) 5.800 1.927 ( 1.589 4.356 6.854) 8.275 2.108 ( -3.968 -2.416 5.190) 6.966 2.368 ( 6.193 -0.951 -3.507) 7.180 2.516 ( 6.166 -0.289 1.472) 6.346 2.580 ( 4.470 -2.798 -0.386) 5.288 2.605 ( 8.677 1.693 4.434) 9.891 2.807 ( -0.726 -3.608 -9.812) 10.479 3.060 ( 5.509 2.301 -13.089) 14.386 3.282 ( 0.749 0.110 1.100) 1.335 3.316 ( -1.070 -0.908 4.636) 4.844 3.360 ( 1.059 0.210 -5.287) 5.396 3.481 ( -1.562 -2.715 -2.389) 3.940 3.558 ( -2.166 0.058 0.157) 2.173 3.571 ( -3.116 -0.450 -0.947) 3.287 3.690 ( 2.773 -0.424 3.731) 4.668 3.842 ( 2.997 1.883 0.240) 3.547 3.872 ( -1.996 1.447 -1.059) 2.683 3.960 ( -1.936 1.321 -5.835) 6.288 4.117 ( 1.413 0.468 -0.123) 1.494 4.147 ( 1.301 -0.166 -1.318) 1.860 4.268 ( -0.873 0.291 0.714) 1.165 4.273 ( -1.432 0.094 1.318) 1.949 4.353 ( 0.401 0.248 0.913) 1.028 4.421 ( 0.900 1.371 -1.487) 2.214 4.529 ( -3.202 0.551 8.380) 8.988 4.625 ( -4.257 2.656 4.079) 6.466 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 6.406 0.248 7.587) 9.933 1.290 ( 10.670 -0.509 3.976) 11.398 1.389 ( 1.301 1.493 1.214) 2.323 1.444 ( 3.197 1.592 3.972) 5.341 1.509 ( 2.584 3.233 -0.149) 4.141 1.551 ( 12.355 3.556 1.994) 13.010 1.585 ( -0.408 -2.033 -1.444) 2.527 1.660 ( -4.336 -0.676 3.457) 5.586 1.720 ( 7.715 -0.286 -4.333) 8.853 1.749 ( -1.540 -1.330 -1.816) 2.727 1.948 ( 2.349 2.093 8.164) 8.750 2.036 ( -1.413 0.401 7.324) 7.470 2.405 ( -4.557 -0.829 -6.690) 8.137 2.594 ( -0.904 -3.752 1.725) 4.228 2.631 ( -2.763 -4.432 -0.165) 5.225 2.821 ( 10.768 0.429 -5.079) 11.913 2.893 ( 9.772 -2.251 -1.734) 10.176 3.109 ( 1.837 5.971 -10.938) 12.597 3.229 ( -4.718 0.207 1.006) 4.829 3.274 ( -1.134 0.323 -0.617) 1.331 3.384 ( 3.335 -0.573 2.488) 4.200 3.524 ( 3.980 -3.168 -3.949) 6.440 3.559 ( 2.301 -1.164 0.378) 2.607 3.585 ( 2.873 -0.890 -0.948) 3.153 3.738 ( 0.726 -0.854 2.104) 2.384 3.821 ( -3.214 1.649 -0.733) 3.686 3.880 ( 0.141 0.309 -0.856) 0.921 3.931 ( 1.300 0.491 -1.990) 2.427 4.129 ( -0.284 0.786 -0.906) 1.233 4.152 ( -0.986 0.153 -1.543) 1.838 4.246 ( -1.125 0.357 0.588) 1.318 4.255 ( -0.437 -0.188 0.313) 0.570 4.356 ( 0.307 0.937 1.191) 1.547 4.417 ( -0.302 2.067 -1.030) 2.329 4.477 ( -2.045 0.532 8.622) 8.877 4.542 ( -2.870 2.026 4.455) 5.673 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -2.772 0.230 1.676) 3.247 1.365 ( -0.738 3.251 4.117) 5.298 1.423 ( -1.419 -0.365 3.650) 3.933 1.481 ( 5.269 0.035 7.551) 9.208 1.516 ( 1.664 -3.541 1.134) 4.073 1.575 ( 0.355 2.170 0.347) 2.226 1.589 ( -2.274 2.510 1.020) 3.537 1.705 ( -0.655 -1.480 0.577) 1.718 1.770 ( 7.574 2.545 4.796) 9.320 1.915 ( 7.759 -0.411 -2.769) 8.249 1.982 ( 6.328 -2.233 4.049) 7.837 2.139 ( 7.747 3.327 3.047) 8.965 2.281 ( -5.162 1.042 -7.217) 8.934 2.503 ( -10.299 -6.172 0.742) 12.030 2.538 ( -7.360 -0.465 1.733) 7.575 2.917 ( 0.084 -1.445 -5.151) 5.351 2.994 ( -0.986 2.245 -9.317) 9.634 3.094 ( -3.442 0.418 -3.563) 4.972 3.267 ( 12.894 1.344 0.010) 12.964 3.363 ( 9.203 1.852 -2.418) 9.694 3.503 ( 7.168 -1.571 2.907) 7.892 3.593 ( 1.614 0.218 0.340) 1.663 3.624 ( 0.778 -0.905 -0.598) 1.334 3.659 ( 4.172 -0.940 -3.786) 5.712 3.719 ( -2.850 -1.623 0.648) 3.343 3.735 ( -4.553 -1.706 -0.173) 4.865 3.863 ( -1.471 -1.135 1.603) 2.454 3.974 ( 2.561 1.441 -1.842) 3.468 4.089 ( -3.206 0.970 -1.009) 3.498 4.113 ( -2.336 0.604 -2.035) 3.156 4.229 ( -0.424 0.334 0.519) 0.749 4.251 ( -0.125 -0.201 0.043) 0.241 4.356 ( 0.276 0.825 0.854) 1.219 4.392 ( -0.859 1.860 -0.840) 2.215 4.444 ( -1.157 0.371 9.248) 9.328 4.497 ( -1.119 0.654 4.650) 4.827 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.000 0.000 3.245) 3.245 1.299 ( 0.000 -0.000 2.069) 2.069 1.435 ( 0.000 -0.000 9.290) 9.290 1.545 ( -0.000 0.000 0.683) 0.683 1.547 ( 0.000 -0.000 8.452) 8.452 1.550 ( 0.000 -0.000 1.611) 1.611 1.571 ( 0.000 0.000 -3.817) 3.817 1.692 ( 0.000 -0.000 -0.793) 0.793 1.853 ( 0.000 -0.000 5.347) 5.347 1.988 ( 0.000 -0.000 -2.214) 2.214 2.095 ( 0.000 -0.000 0.622) 0.622 2.203 ( -0.000 -0.000 0.573) 0.573 2.256 ( 0.000 -0.000 -1.727) 1.727 2.400 ( 0.000 0.000 -1.146) 1.146 2.418 ( 0.000 -0.000 2.582) 2.582 2.893 ( 0.000 -0.000 2.853) 2.853 2.989 ( 0.000 -0.000 -18.991) 18.991 3.050 ( 0.000 -0.000 -3.961) 3.961 3.438 ( 0.000 -0.000 0.381) 0.381 3.510 ( 0.000 0.000 -1.901) 1.901 3.555 ( -0.000 -0.000 0.907) 0.907 3.582 ( 0.000 -0.000 -0.772) 0.772 3.624 ( 0.000 -0.000 0.452) 0.452 3.665 ( 0.000 -0.000 -1.776) 1.776 3.692 ( 0.000 0.000 1.469) 1.469 3.730 ( 0.000 -0.000 -0.934) 0.934 3.854 ( 0.000 -0.000 2.481) 2.481 3.999 ( -0.000 -0.000 -2.561) 2.561 4.035 ( 0.000 -0.000 -0.097) 0.097 4.083 ( 0.000 -0.000 -2.726) 2.726 4.225 ( 0.000 -0.000 0.546) 0.546 4.251 ( 0.000 -0.000 -0.044) 0.044 4.357 ( 0.000 -0.000 0.273) 0.273 4.376 ( 0.000 -0.000 -0.590) 0.590 4.431 ( 0.000 -0.000 9.782) 9.782 4.486 ( 0.000 -0.000 4.521) 4.521 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 16.291 -0.000 4.941) 17.023 0.867 ( 19.161 -0.000 -0.180) 19.161 1.032 ( 4.076 -0.000 0.820) 4.158 1.089 ( 11.771 -0.000 1.890) 11.922 1.317 ( 9.711 -0.000 3.845) 10.445 1.374 ( 13.224 -0.000 5.900) 14.481 1.419 ( 3.215 -0.000 -2.294) 3.949 1.618 ( -0.307 0.000 -2.528) 2.546 1.619 ( 0.829 -0.000 9.303) 9.340 1.842 ( -5.964 0.000 0.464) 5.982 1.885 ( 4.276 -0.000 9.245) 10.186 2.215 ( 8.233 -0.000 -4.863) 9.562 2.239 ( -9.292 0.000 -2.337) 9.581 2.381 ( 7.879 -0.000 1.700) 8.060 2.405 ( 7.214 -0.000 1.825) 7.441 2.596 ( -0.720 0.000 5.996) 6.039 2.814 ( -0.227 0.000 -6.926) 6.930 2.916 ( 7.063 -0.000 -12.663) 14.500 3.210 ( 5.637 -0.000 0.188) 5.640 3.290 ( 3.775 -0.000 -3.668) 5.263 3.341 ( 0.233 -0.000 -1.071) 1.096 3.517 ( -2.422 0.000 -4.263) 4.903 3.576 ( 1.820 -0.000 0.335) 1.850 3.606 ( -2.029 0.000 -0.911) 2.224 3.707 ( -2.701 0.000 3.196) 4.184 3.831 ( -0.380 0.000 2.537) 2.565 3.954 ( -5.313 0.000 -1.634) 5.559 3.982 ( 2.215 -0.000 -7.572) 7.889 4.105 ( -0.290 0.000 -1.108) 1.146 4.109 ( 1.946 -0.000 -1.135) 2.253 4.297 ( -1.128 0.000 1.938) 2.242 4.303 ( -1.885 0.000 0.890) 2.085 4.333 ( 1.237 -0.000 1.101) 1.656 4.396 ( 2.958 -0.000 -2.964) 4.187 4.608 ( -4.121 0.000 8.077) 9.068 4.753 ( -6.661 0.000 4.679) 8.140 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 12.571 0.041 8.082) 14.945 1.093 ( 9.097 -0.027 1.737) 9.261 1.294 ( 19.130 3.855 3.125) 19.763 1.328 ( 11.212 -1.051 4.303) 12.055 1.383 ( 3.428 2.085 -1.523) 4.291 1.468 ( 2.114 -0.343 -3.596) 4.185 1.581 ( 4.029 -0.786 -0.556) 4.143 1.582 ( -2.693 -1.108 -0.837) 3.030 1.723 ( 2.422 0.856 3.538) 4.372 1.747 ( -0.351 -2.847 3.819) 4.776 1.968 ( 2.228 2.087 7.505) 8.102 2.085 ( -3.466 -1.251 4.744) 6.007 2.363 ( 4.965 0.042 -4.864) 6.950 2.515 ( 4.496 0.041 1.381) 4.703 2.547 ( 5.060 -1.830 0.899) 5.455 2.630 ( 7.889 1.547 5.085) 9.512 2.771 ( -1.117 -2.069 -10.354) 10.617 3.081 ( 7.469 1.028 -12.397) 14.510 3.283 ( 0.851 0.066 1.096) 1.389 3.308 ( -0.565 -0.394 4.029) 4.088 3.362 ( 1.351 0.062 -5.801) 5.957 3.459 ( -2.489 -1.066 -2.199) 3.488 3.558 ( -1.936 0.039 0.244) 1.952 3.568 ( -4.090 -0.135 -0.550) 4.129 3.686 ( 2.651 -0.151 3.936) 4.748 3.857 ( 2.873 0.742 -0.088) 2.969 3.883 ( -1.867 0.462 -0.812) 2.087 3.969 ( -3.058 0.406 -6.230) 6.952 4.122 ( 1.632 0.276 -0.386) 1.700 4.146 ( 1.421 -0.121 -1.157) 1.837 4.270 ( -1.323 0.120 0.681) 1.493 4.273 ( -1.308 -0.008 1.317) 1.856 4.355 ( 0.854 0.091 0.952) 1.282 4.431 ( 0.942 0.382 -1.804) 2.071 4.534 ( -3.248 0.251 8.947) 9.521 4.647 ( -4.485 1.086 3.725) 5.931 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 6.791 0.219 8.563) 10.931 1.282 ( 9.694 -0.693 3.588) 10.360 1.402 ( 0.915 0.799 2.238) 2.546 1.461 ( 2.442 1.681 6.106) 6.788 1.510 ( -0.376 -1.778 -2.557) 3.137 1.538 ( 1.484 -2.458 1.415) 3.201 1.621 ( 10.407 2.916 1.916) 10.976 1.663 ( 1.452 2.178 0.392) 2.647 1.714 ( 4.219 -0.636 -4.867) 6.472 1.746 ( 0.903 -0.039 -2.123) 2.308 1.985 ( 4.481 3.023 8.628) 10.181 2.051 ( -2.735 2.457 7.316) 8.188 2.373 ( -4.834 -4.312 -4.729) 8.020 2.564 ( -3.765 -1.276 0.248) 3.983 2.586 ( -0.044 -3.032 -0.183) 3.038 2.822 ( 7.004 -0.126 -8.830) 11.271 2.875 ( 14.314 -0.954 2.132) 14.503 3.165 ( 0.092 3.664 -11.341) 11.919 3.232 ( -4.726 0.212 1.333) 4.915 3.278 ( 0.279 0.283 -0.325) 0.514 3.385 ( 3.623 0.811 2.473) 4.460 3.480 ( 3.639 -3.923 -1.845) 5.660 3.557 ( 2.552 0.400 -0.671) 2.669 3.575 ( 3.075 -0.910 -1.228) 3.434 3.730 ( 0.539 -0.489 2.094) 2.217 3.841 ( -3.762 1.801 -1.015) 4.293 3.876 ( -2.193 -0.953 -1.015) 2.598 3.937 ( 2.534 0.426 -2.212) 3.391 4.137 ( -0.240 0.527 -1.125) 1.265 4.153 ( -0.778 0.089 -1.402) 1.606 4.250 ( -1.005 0.231 0.535) 1.162 4.253 ( -0.521 -0.104 0.460) 0.703 4.364 ( 0.314 0.454 1.445) 1.547 4.433 ( -0.331 0.833 -1.017) 1.355 4.483 ( -2.077 0.404 9.176) 9.417 4.563 ( -3.519 1.440 3.899) 5.446 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -2.919 0.684 1.932) 3.566 1.375 ( 1.749 -0.447 3.316) 3.775 1.434 ( -4.758 0.332 1.748) 5.080 1.457 ( 3.444 -2.438 7.407) 8.525 1.506 ( 2.898 1.304 5.763) 6.581 1.594 ( 0.650 1.139 1.655) 2.112 1.630 ( 0.884 3.607 -0.794) 3.798 1.688 ( 2.299 -1.622 0.383) 2.840 1.798 ( 1.450 3.498 3.876) 5.419 1.904 ( 7.391 -1.414 -3.335) 8.231 1.975 ( 4.265 0.029 4.254) 6.024 2.171 ( 9.977 2.209 3.175) 10.700 2.280 ( -4.321 -1.613 -5.084) 6.865 2.438 ( -9.468 -3.944 0.781) 10.286 2.525 ( -7.251 -1.800 -0.342) 7.479 2.907 ( 1.439 -0.475 -6.035) 6.222 3.025 ( -2.874 3.002 -8.298) 9.280 3.096 ( -3.440 -0.194 -3.098) 4.633 3.269 ( 13.511 -0.913 1.401) 13.614 3.395 ( 9.184 3.301 -2.766) 10.144 3.492 ( 7.043 -0.099 2.921) 7.626 3.596 ( 1.381 0.155 0.698) 1.555 3.600 ( 4.629 -2.935 -1.209) 5.613 3.653 ( 3.722 -0.081 -3.455) 5.079 3.701 ( -3.466 -1.274 0.040) 3.693 3.720 ( -7.016 -1.016 -0.528) 7.109 3.850 ( -1.347 -0.951 2.123) 2.688 3.988 ( 2.480 0.943 -2.464) 3.620 4.100 ( -3.239 0.782 -0.978) 3.473 4.119 ( -2.264 0.458 -1.819) 2.940 4.233 ( -0.614 0.231 0.512) 0.832 4.249 ( -0.083 -0.165 0.229) 0.295 4.364 ( -0.005 0.523 1.162) 1.274 4.409 ( -1.507 1.130 -1.005) 2.135 4.448 ( -1.354 0.320 9.326) 9.429 4.505 ( -1.716 0.703 4.673) 5.027 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.788 -0.007 2.251) 2.385 1.325 ( -2.831 3.554 1.941) 4.941 1.420 ( 0.444 -2.055 6.538) 6.867 1.511 ( 1.036 -2.999 8.780) 9.336 1.538 ( 0.487 -0.968 0.779) 1.334 1.584 ( -0.173 4.343 2.524) 5.026 1.606 ( -1.185 3.788 -1.889) 4.395 1.697 ( 0.043 0.891 -0.313) 0.945 1.834 ( -0.320 -2.733 5.387) 6.049 1.985 ( -0.253 -0.881 -2.443) 2.610 2.057 ( 1.774 -6.509 0.808) 6.795 2.208 ( -8.225 2.022 1.264) 8.564 2.275 ( 1.521 2.202 -1.772) 3.210 2.387 ( 2.387 -1.583 -0.459) 2.901 2.424 ( 3.486 0.195 1.286) 3.721 2.902 ( 0.911 1.314 2.636) 3.083 2.992 ( -0.411 0.489 -19.319) 19.330 3.050 ( -0.222 0.020 -3.597) 3.604 3.435 ( -4.108 -0.420 0.739) 4.195 3.515 ( -2.579 0.792 -2.021) 3.371 3.557 ( 2.701 0.415 0.714) 2.824 3.584 ( 1.219 0.199 -0.738) 1.439 3.623 ( 0.952 -0.101 0.496) 1.079 3.660 ( 0.767 -0.728 -1.320) 1.691 3.692 ( 0.843 -0.022 0.987) 1.298 3.722 ( 2.281 -1.187 -0.866) 2.713 3.854 ( 1.542 0.004 2.445) 2.890 4.000 ( -1.998 0.216 -2.417) 3.143 4.039 ( -0.151 0.663 -0.295) 0.741 4.082 ( -0.754 -0.148 -2.600) 2.711 4.224 ( -0.253 -0.118 0.552) 0.618 4.250 ( 0.113 -0.079 -0.054) 0.148 4.357 ( -0.580 0.001 0.266) 0.638 4.376 ( -1.241 -0.031 -0.612) 1.385 4.431 ( -0.195 0.026 9.780) 9.782 4.486 ( -0.258 0.069 4.524) 4.532 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 1.405 -0.522 1.451) 2.086 1.322 ( 1.222 -2.568 4.540) 5.357 1.429 ( 0.306 -0.855 8.417) 8.466 1.475 ( -7.713 0.234 -2.114) 8.001 1.525 ( -3.565 -2.617 -1.553) 4.687 1.571 ( 3.408 0.451 8.101) 8.800 1.590 ( 2.396 3.526 -1.882) 4.660 1.726 ( 2.356 1.559 2.924) 4.066 1.731 ( -10.139 -2.827 4.744) 11.546 1.912 ( -8.203 -0.961 -2.798) 8.720 2.030 ( -5.634 5.590 3.045) 8.501 2.095 ( -4.017 -4.286 3.354) 6.764 2.269 ( 4.021 -0.743 -6.884) 8.007 2.514 ( 8.568 -2.759 2.604) 9.371 2.578 ( 9.453 4.760 0.409) 10.592 2.942 ( 1.111 2.850 -5.794) 6.552 2.976 ( -0.313 -1.040 -10.089) 10.147 3.087 ( 2.311 -0.939 -4.336) 5.002 3.243 ( -11.820 -2.556 0.673) 12.112 3.352 ( -9.464 -0.465 -3.079) 9.963 3.525 ( -7.031 2.219 2.502) 7.786 3.591 ( -1.658 -0.079 0.331) 1.692 3.627 ( 0.649 0.035 -0.346) 0.736 3.670 ( -2.585 0.768 -3.247) 4.221 3.735 ( 2.741 1.301 1.192) 3.259 3.757 ( 2.543 2.012 -0.196) 3.248 3.875 ( 1.082 0.876 1.142) 1.801 3.956 ( -2.697 -1.601 -1.205) 3.360 4.079 ( 2.993 -0.713 -1.075) 3.259 4.106 ( 2.444 -0.715 -2.075) 3.285 4.225 ( 0.303 -0.357 0.524) 0.703 4.253 ( 0.257 0.209 -0.201) 0.388 4.346 ( -0.739 -0.979 0.531) 1.337 4.368 ( -0.198 -2.093 -0.556) 2.175 4.440 ( 0.959 -0.309 9.171) 9.226 4.491 ( 0.688 -0.406 4.437) 4.508 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -6.126 -0.108 6.915) 9.239 1.289 ( -10.851 -0.940 4.228) 11.683 1.368 ( 0.595 -2.388 -1.327) 2.796 1.396 ( -9.421 -7.264 0.994) 11.938 1.473 ( -9.415 -0.603 5.636) 10.990 1.505 ( -2.662 -4.441 1.908) 5.518 1.610 ( 0.226 0.878 -2.977) 3.112 1.685 ( 6.982 3.965 4.278) 9.097 1.712 ( -12.237 -1.681 -3.477) 12.831 1.788 ( 5.241 5.256 -0.897) 7.477 1.948 ( -3.658 1.645 6.800) 7.895 2.039 ( 2.481 0.981 6.764) 7.271 2.398 ( 5.103 -1.530 -6.882) 8.703 2.630 ( 0.619 1.605 2.453) 2.996 2.685 ( 3.682 5.042 -0.245) 6.248 2.812 ( -13.618 -1.017 -2.552) 13.893 2.924 ( -6.490 2.680 -3.688) 7.931 3.038 ( -2.979 -5.831 -13.055) 14.605 3.227 ( 4.737 -0.112 0.754) 4.798 3.271 ( 1.951 -0.176 -0.977) 2.189 3.395 ( -3.992 1.405 2.409) 4.870 3.542 ( -2.862 0.506 -2.699) 3.966 3.589 ( -2.981 2.722 -1.502) 4.307 3.597 ( -2.196 1.885 -0.413) 2.923 3.748 ( -0.971 0.990 2.114) 2.528 3.804 ( 2.041 -1.370 -0.408) 2.492 3.870 ( -2.526 -1.437 -0.490) 2.948 3.926 ( -0.324 -0.602 -1.856) 1.978 4.120 ( 0.516 -0.650 -0.644) 1.050 4.150 ( 1.233 -0.189 -1.574) 2.008 4.242 ( 1.211 -0.386 0.689) 1.445 4.258 ( 0.378 0.358 0.085) 0.528 4.343 ( -0.300 -1.407 0.844) 1.668 4.386 ( 0.085 -3.302 -0.720) 3.381 4.471 ( 2.112 -0.470 8.031) 8.317 4.521 ( 2.056 -1.564 4.695) 5.359 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -15.654 -1.681 5.549) 16.694 1.093 ( -9.709 -0.810 1.358) 9.837 1.175 ( -13.474 -2.444 10.445) 17.223 1.289 ( -5.763 -4.581 0.343) 7.370 1.348 ( -10.006 0.147 -0.079) 10.007 1.474 ( -4.554 -1.556 -5.588) 7.375 1.554 ( -0.909 -2.009 -0.379) 2.238 1.631 ( -0.174 0.238 -1.889) 1.912 1.768 ( 2.147 3.860 2.688) 5.170 1.824 ( 0.546 3.514 7.672) 8.456 1.890 ( -2.202 -1.305 3.540) 4.368 2.132 ( 5.199 1.630 5.230) 7.552 2.380 ( -7.564 0.497 -3.870) 8.512 2.529 ( -7.363 2.356 2.808) 8.225 2.568 ( -8.398 -2.229 3.696) 9.442 2.634 ( -5.151 4.244 -1.249) 6.790 2.840 ( -0.936 1.749 -8.857) 9.076 3.035 ( -1.700 -1.781 -15.252) 15.450 3.281 ( -0.646 -0.230 1.256) 1.431 3.328 ( 1.812 1.167 4.999) 5.444 3.356 ( -0.947 -0.478 -3.997) 4.136 3.517 ( 0.966 3.273 -2.913) 4.487 3.558 ( 1.705 0.247 0.084) 1.725 3.579 ( 1.939 0.993 -1.374) 2.575 3.696 ( -2.975 0.614 3.362) 4.531 3.817 ( -3.188 -2.404 0.659) 4.047 3.850 ( 2.027 -2.306 -1.286) 3.329 3.939 ( 0.198 -2.378 -5.103) 5.633 4.113 ( -1.056 -0.239 0.099) 1.087 4.149 ( -1.165 0.107 -1.397) 1.822 4.263 ( 0.103 -0.472 0.675) 0.830 4.271 ( 1.456 -0.281 1.364) 2.015 4.350 ( 0.466 -0.372 0.849) 1.038 4.399 ( -0.633 -2.628 -0.586) 2.766 4.523 ( 3.087 -0.430 7.281) 7.920 4.592 ( 4.000 -2.874 4.456) 6.642 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -18.650 -2.436 4.124) 19.256 0.912 ( -13.686 3.787 6.054) 15.437 0.984 ( -3.045 -1.689 3.115) 4.671 1.119 ( -10.565 0.763 -0.745) 10.618 1.243 ( -3.054 -5.839 1.201) 6.698 1.410 ( -4.332 0.088 -4.330) 6.125 1.508 ( -13.637 5.927 3.215) 15.213 1.562 ( -0.881 -1.185 2.248) 2.689 1.675 ( -3.593 2.283 3.721) 5.654 1.800 ( -7.592 -5.297 6.294) 11.194 1.865 ( 3.315 1.202 6.756) 7.621 2.208 ( -3.987 -1.615 -0.572) 4.339 2.236 ( 1.640 0.270 -4.761) 5.043 2.381 ( -6.367 1.117 2.357) 6.881 2.504 ( -4.403 4.796 -1.966) 6.801 2.546 ( 2.655 -1.535 6.635) 7.309 2.814 ( -3.100 -0.580 -5.685) 6.502 2.968 ( -3.200 4.058 -16.086) 16.896 3.210 ( -5.604 0.064 0.782) 5.659 3.293 ( -4.002 0.065 -4.076) 5.713 3.356 ( -0.611 1.039 1.494) 1.920 3.529 ( 0.594 1.024 -3.714) 3.898 3.570 ( -2.225 -0.442 0.051) 2.269 3.601 ( 1.541 -0.455 -1.525) 2.215 3.706 ( 2.747 -0.062 2.471) 3.696 3.801 ( 0.595 -2.254 3.421) 4.140 3.907 ( 0.497 -3.412 -3.725) 5.076 3.967 ( 3.061 -1.703 -4.802) 5.944 4.101 ( -0.181 -0.296 -0.840) 0.909 4.113 ( -2.150 0.260 -1.292) 2.522 4.264 ( -0.825 -2.055 1.006) 2.432 4.295 ( 0.565 -0.726 1.241) 1.545 4.359 ( 0.351 0.986 1.000) 1.448 4.395 ( -0.145 0.155 -0.197) 0.290 4.594 ( 3.749 -1.066 7.853) 8.767 4.704 ( 5.965 -3.181 4.274) 7.999 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -9.014 3.864 7.877) 12.579 0.624 ( -11.704 7.276 5.983) 15.024 0.912 ( -7.774 1.991 -1.585) 8.180 1.001 ( -6.573 2.434 3.852) 7.998 1.088 ( -9.986 8.404 6.585) 14.619 1.247 ( -0.757 -5.391 1.979) 5.792 1.382 ( -1.626 0.840 -2.101) 2.786 1.524 ( -4.794 -4.097 1.486) 6.479 1.623 ( -2.982 -3.902 2.030) 5.315 1.711 ( -4.237 -6.383 6.454) 10.017 1.923 ( 1.659 -1.010 3.314) 3.842 2.106 ( -1.864 -2.004 2.424) 3.656 2.294 ( -2.168 1.217 2.190) 3.313 2.341 ( 3.831 -0.327 -3.146) 4.968 2.431 ( 0.260 5.129 -2.499) 5.711 2.605 ( 2.363 0.195 3.882) 4.549 2.698 ( -6.550 4.070 -2.213) 8.023 2.942 ( 1.810 1.125 -19.775) 19.890 3.101 ( -5.114 -0.159 1.083) 5.229 3.193 ( -5.565 0.086 -2.568) 6.130 3.315 ( -2.545 -0.132 -0.043) 2.549 3.455 ( -9.540 -2.275 -6.990) 12.043 3.563 ( 0.521 -0.793 0.710) 1.185 3.629 ( 1.245 -0.974 -2.050) 2.588 3.743 ( 1.332 0.451 1.510) 2.063 3.841 ( 0.951 -0.535 1.228) 1.643 3.917 ( 1.172 -2.698 0.602) 3.002 4.036 ( 0.927 0.620 -1.015) 1.508 4.081 ( -1.091 -1.185 -1.487) 2.193 4.107 ( 0.738 -0.769 -4.054) 4.191 4.259 ( -0.994 -2.841 0.554) 3.061 4.284 ( -2.552 -1.872 -0.322) 3.182 4.356 ( 0.802 2.287 2.514) 3.492 4.399 ( 1.308 3.483 0.287) 3.731 4.669 ( 2.970 -1.275 8.449) 9.046 4.860 ( 7.961 -5.195 4.032) 10.326 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 13.448 6.911) 15.120 0.472 ( 0.000 10.429 14.565) 17.914 0.671 ( 0.000 5.237 8.051) 9.605 0.887 ( 0.000 2.922 11.070) 11.449 1.061 ( -0.000 -0.498 -9.791) 9.804 1.285 ( -0.000 -2.714 2.251) 3.526 1.364 ( 0.000 2.577 -0.476) 2.620 1.478 ( -0.000 -6.269 -3.587) 7.223 1.628 ( -0.000 -7.700 4.981) 9.171 1.709 ( -0.000 -5.524 9.432) 10.931 1.930 ( 0.000 0.155 -1.117) 1.128 2.147 ( -0.000 -4.963 4.109) 6.443 2.279 ( -0.000 -0.650 3.001) 3.071 2.326 ( 0.000 10.350 -0.343) 10.356 2.448 ( -0.000 -1.452 -3.150) 3.469 2.583 ( 0.000 8.274 -3.192) 8.868 2.648 ( -0.000 -0.956 -2.591) 2.761 2.971 ( -0.000 -0.706 -21.526) 21.538 3.047 ( -0.000 -0.482 1.925) 1.984 3.130 ( -0.000 -0.054 -1.146) 1.147 3.284 ( -0.000 -0.837 0.389) 0.923 3.293 ( -0.000 -0.264 0.075) 0.274 3.576 ( -0.000 -0.958 1.217) 1.549 3.649 ( -0.000 -1.115 -1.686) 2.021 3.752 ( 0.000 0.997 0.970) 1.391 3.833 ( 0.000 1.965 -1.893) 2.728 3.988 ( -0.000 -4.597 3.707) 5.906 4.025 ( 0.000 0.229 0.496) 0.546 4.048 ( 0.000 0.108 -0.332) 0.349 4.129 ( -0.000 -0.167 -4.068) 4.072 4.258 ( -0.000 -1.315 0.168) 1.326 4.265 ( -0.000 -2.369 -0.060) 2.370 4.354 ( 0.000 1.878 2.350) 3.008 4.392 ( 0.000 4.071 0.392) 4.089 4.706 ( -0.000 -0.903 8.492) 8.540 5.011 ( -0.000 -8.619 -0.825) 8.659 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 6.977 -0.000 9.206) 11.551 1.278 ( 9.208 -0.000 3.230) 9.758 1.407 ( 0.302 -0.000 2.834) 2.850 1.478 ( 3.582 -0.000 7.798) 8.581 1.491 ( -0.945 0.000 -3.869) 3.983 1.523 ( 1.456 -0.000 1.757) 2.282 1.630 ( 2.510 -0.000 1.913) 3.156 1.693 ( 10.495 -0.000 0.353) 10.500 1.704 ( 6.227 -0.000 -5.470) 8.288 1.744 ( -1.994 0.000 -2.685) 3.345 2.000 ( 6.064 -0.000 8.684) 10.591 2.075 ( -3.208 0.000 7.121) 7.810 2.339 ( -6.097 0.000 -3.584) 7.073 2.559 ( -4.209 0.000 -0.652) 4.259 2.568 ( 0.754 -0.000 -0.121) 0.764 2.821 ( 5.501 -0.000 -10.355) 11.725 2.870 ( 16.091 -0.000 3.621) 16.494 3.187 ( -0.981 0.000 -11.768) 11.809 3.233 ( -4.838 0.000 1.558) 5.083 3.280 ( 1.225 -0.000 -0.256) 1.252 3.394 ( 4.704 -0.000 2.101) 5.152 3.452 ( 2.672 -0.000 -0.646) 2.749 3.564 ( 1.863 -0.000 0.230) 1.877 3.565 ( 3.960 -0.000 -2.529) 4.699 3.727 ( 0.471 -0.000 2.091) 2.143 3.860 ( -5.925 0.000 -2.480) 6.423 3.862 ( -0.956 0.000 0.316) 1.007 3.940 ( 2.894 -0.000 -2.329) 3.715 4.140 ( -0.267 0.000 -1.230) 1.258 4.154 ( -0.677 0.000 -1.312) 1.476 4.251 ( -0.990 0.000 0.536) 1.126 4.252 ( -0.522 0.000 0.495) 0.719 4.366 ( 0.316 -0.000 1.538) 1.570 4.437 ( -0.325 0.000 -0.939) 0.994 4.485 ( -2.107 0.000 9.355) 9.590 4.572 ( -3.759 0.000 3.644) 5.236 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -2.449 0.292 2.171) 3.286 1.375 ( 0.864 0.508 1.887) 2.136 1.411 ( 0.999 -2.172 7.206) 7.593 1.453 ( -0.992 0.156 0.188) 1.022 1.526 ( 2.134 1.473 11.274) 11.568 1.596 ( 3.179 -0.523 0.613) 3.279 1.659 ( 0.171 1.376 -0.969) 1.691 1.673 ( 4.438 -0.778 0.535) 4.537 1.856 ( 0.761 5.556 0.967) 5.690 1.890 ( 6.907 -0.933 -4.050) 8.060 1.960 ( -3.576 -2.686 6.134) 7.591 2.188 ( 11.103 0.789 3.419) 11.644 2.254 ( -0.698 -1.840 -1.775) 2.650 2.418 ( -9.249 -0.320 -1.074) 9.317 2.505 ( -7.106 -1.190 -1.395) 7.339 2.904 ( 2.236 -0.105 -6.866) 7.221 3.056 ( -5.179 2.031 -8.936) 10.526 3.090 ( -2.189 -0.698 -2.422) 3.339 3.256 ( 13.951 -0.801 3.440) 14.391 3.425 ( 9.492 1.489 -3.081) 10.090 3.503 ( 6.436 1.766 2.164) 7.016 3.561 ( 6.360 -3.141 -0.381) 7.103 3.600 ( 1.618 0.182 0.689) 1.768 3.653 ( 4.114 0.027 -3.533) 5.423 3.691 ( -3.943 -0.415 -0.284) 3.975 3.712 ( -8.834 -0.369 -0.981) 8.896 3.843 ( -1.088 -0.372 2.491) 2.744 3.995 ( 2.444 0.321 -2.853) 3.771 4.106 ( -3.189 0.295 -0.968) 3.346 4.123 ( -2.239 0.180 -1.624) 2.772 4.235 ( -0.769 0.082 0.505) 0.924 4.248 ( -0.069 -0.067 0.330) 0.344 4.368 ( -0.130 0.176 1.352) 1.369 4.417 ( -1.741 0.353 -1.012) 2.044 4.450 ( -1.485 0.130 9.377) 9.495 4.511 ( -2.175 0.312 4.566) 5.068 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.578 0.962 1.188) 1.634 1.357 ( -2.171 0.576 -0.938) 2.434 1.410 ( -0.415 1.781 5.135) 5.450 1.482 ( 1.950 -2.381 10.259) 10.710 1.525 ( -1.781 -1.343 5.050) 5.521 1.633 ( -0.627 3.248 -0.588) 3.360 1.642 ( -0.284 2.290 -1.480) 2.741 1.720 ( 0.121 3.738 1.378) 3.986 1.808 ( -0.468 -1.162 5.041) 5.194 1.944 ( -1.698 -8.176 2.296) 8.660 1.986 ( 0.824 -2.813 -1.986) 3.541 2.245 ( -5.251 3.719 -0.114) 6.435 2.298 ( -0.968 1.966 -0.883) 2.362 2.365 ( -0.339 -2.482 -0.454) 2.546 2.420 ( 8.719 -0.678 0.646) 8.769 2.918 ( 1.650 1.215 1.824) 2.743 3.000 ( -0.833 0.684 -19.835) 19.864 3.050 ( -0.313 -0.033 -2.729) 2.748 3.430 ( -5.991 -0.390 1.417) 6.169 3.523 ( -6.272 0.467 -1.807) 6.544 3.566 ( 5.088 1.138 -0.088) 5.214 3.585 ( 2.261 -0.003 -0.743) 2.380 3.622 ( 1.536 -0.183 0.633) 1.672 3.651 ( 1.000 -0.708 -0.706) 1.413 3.691 ( 2.673 -0.045 0.329) 2.693 3.707 ( 3.258 -1.343 -0.676) 3.588 3.854 ( 2.588 0.009 2.378) 3.515 4.003 ( -3.221 0.242 -2.228) 3.924 4.047 ( -0.075 0.671 -0.648) 0.936 4.080 ( -1.540 -0.204 -2.300) 2.776 4.223 ( -0.430 -0.116 0.563) 0.718 4.249 ( 0.190 -0.084 -0.074) 0.220 4.357 ( -1.002 0.003 0.252) 1.033 4.376 ( -2.123 -0.032 -0.654) 2.222 4.432 ( -0.340 0.026 9.775) 9.781 4.487 ( -0.464 0.068 4.529) 4.553 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -1.582 -0.911 2.657) 3.223 1.325 ( 0.347 1.415 3.629) 3.911 1.399 ( -2.048 -3.348 3.640) 5.353 1.486 ( -4.309 -4.143 1.472) 6.156 1.495 ( -6.063 2.427 -1.663) 6.739 1.567 ( 3.475 -1.019 7.607) 8.425 1.627 ( 0.843 2.056 -1.746) 2.826 1.699 ( -10.569 -1.206 4.663) 11.615 1.774 ( 6.385 5.849 3.480) 9.333 1.895 ( -8.641 -1.870 -3.334) 9.448 2.032 ( 0.830 -5.813 3.513) 6.843 2.105 ( -5.847 5.984 2.848) 8.838 2.267 ( 2.905 0.296 -5.321) 6.069 2.472 ( 7.514 -4.031 3.722) 9.304 2.615 ( 9.986 1.807 -1.166) 10.215 2.968 ( -2.438 -0.077 -16.008) 16.192 2.979 ( 3.551 3.127 -1.960) 5.122 3.074 ( -0.032 -1.188 -4.569) 4.721 3.217 ( -10.406 -1.778 2.007) 10.746 3.348 ( -9.473 -0.216 -3.719) 10.179 3.549 ( -6.908 1.859 1.775) 7.370 3.591 ( -1.681 -0.029 0.368) 1.721 3.628 ( 1.175 0.234 -0.146) 1.207 3.675 ( -1.036 0.168 -2.403) 2.622 3.748 ( 2.692 0.829 1.543) 3.212 3.778 ( 2.326 1.443 -0.252) 2.749 3.882 ( -0.008 0.337 0.856) 0.920 3.940 ( -2.787 -1.212 -0.736) 3.127 4.075 ( 2.703 -0.067 -1.201) 2.959 4.097 ( 2.520 -0.851 -1.889) 3.262 4.222 ( 0.270 -0.283 0.537) 0.664 4.256 ( 0.516 0.195 -0.451) 0.713 4.335 ( -1.329 -0.846 0.271) 1.598 4.347 ( -1.284 -1.602 -0.332) 2.080 4.437 ( 0.807 -0.191 9.089) 9.127 4.488 ( 0.456 -0.196 4.211) 4.241 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -5.962 -2.988 8.383) 10.712 1.271 ( -8.729 -1.187 -0.933) 8.858 1.305 ( -7.060 -5.972 5.786) 10.908 1.350 ( -5.208 -1.821 -2.939) 6.251 1.447 ( -7.284 -3.646 4.790) 9.449 1.492 ( -3.774 1.846 3.521) 5.481 1.610 ( -1.554 -0.435 -3.153) 3.542 1.687 ( -12.983 -2.494 -3.268) 13.618 1.733 ( 9.690 3.822 3.123) 10.875 1.859 ( 5.535 6.738 0.297) 8.725 1.970 ( -5.395 1.754 6.824) 8.874 2.063 ( 3.673 3.278 5.306) 7.238 2.380 ( 4.945 -1.374 -6.229) 8.071 2.625 ( 3.824 -2.345 3.555) 5.724 2.739 ( 3.429 3.923 -1.131) 5.332 2.800 ( -14.924 -0.901 -1.375) 15.015 2.928 ( -7.554 -2.684 -2.423) 8.375 3.003 ( -2.302 0.639 -18.126) 18.283 3.226 ( 4.657 -0.093 0.592) 4.696 3.271 ( 2.396 0.093 -1.254) 2.705 3.413 ( -5.018 1.512 2.399) 5.764 3.546 ( -2.416 0.236 -1.613) 2.914 3.606 ( -2.115 1.348 -0.650) 2.591 3.631 ( -1.546 2.886 -1.783) 3.728 3.759 ( -1.181 0.854 2.089) 2.547 3.790 ( 0.090 -0.997 -0.137) 1.010 3.851 ( -3.487 -1.725 -0.221) 3.897 3.916 ( -0.640 -1.003 -1.744) 2.111 4.116 ( 0.872 -0.150 -0.366) 0.957 4.147 ( 1.518 -0.329 -1.391) 2.085 4.238 ( 1.301 -0.221 0.805) 1.546 4.263 ( 0.315 0.602 -0.183) 0.704 4.324 ( -0.347 -1.800 0.486) 1.897 4.346 ( -0.351 -3.388 -0.259) 3.416 4.466 ( 2.231 -0.364 7.745) 8.068 4.507 ( 1.430 -0.826 4.405) 4.705 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -16.280 -2.437 3.658) 16.863 1.088 ( -8.939 -0.022 3.357) 9.549 1.170 ( -7.603 0.740 10.756) 13.192 1.244 ( -8.760 -2.930 0.987) 9.290 1.342 ( -8.967 -1.272 -1.788) 9.231 1.436 ( -4.860 -4.808 -4.261) 8.056 1.533 ( -0.245 -1.964 0.065) 1.980 1.610 ( -0.387 -3.037 -1.488) 3.404 1.824 ( 1.570 5.319 4.976) 7.451 1.861 ( -3.006 3.476 9.332) 10.402 1.903 ( -1.271 2.983 -1.718) 3.669 2.145 ( 4.987 0.731 4.375) 6.674 2.369 ( -7.705 -2.352 -4.115) 9.046 2.549 ( -7.160 -1.078 4.102) 8.322 2.570 ( -8.761 4.354 2.893) 10.202 2.685 ( -4.915 4.748 -2.425) 7.251 2.840 ( -2.120 -1.754 -6.579) 7.132 3.023 ( 1.944 -0.481 -18.591) 18.698 3.277 ( -0.506 -0.342 1.229) 1.372 3.341 ( 2.623 1.031 4.495) 5.305 3.350 ( -1.645 -0.589 -2.233) 2.836 3.543 ( 2.619 0.810 -2.511) 3.718 3.573 ( -0.330 2.743 -0.927) 2.914 3.596 ( 0.418 2.065 -1.443) 2.554 3.703 ( -3.167 0.680 2.871) 4.329 3.789 ( -2.880 -2.456 0.834) 3.876 3.821 ( 1.414 -2.652 -1.219) 3.243 3.906 ( -1.597 -3.343 -4.131) 5.549 4.113 ( -0.739 0.175 0.195) 0.785 4.150 ( -1.079 0.017 -1.300) 1.690 4.256 ( -0.849 -0.724 0.621) 1.277 4.267 ( 1.197 -0.371 1.215) 1.745 4.343 ( 1.116 -1.034 1.015) 1.829 4.366 ( 0.554 -2.655 0.577) 2.773 4.520 ( 2.943 -0.105 6.074) 6.750 4.563 ( 3.828 -2.135 4.565) 6.328 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -13.759 3.313 4.206) 14.764 0.954 ( -11.828 2.382 12.422) 17.317 0.977 ( -3.521 1.263 -2.713) 4.621 1.118 ( -9.236 -1.240 -1.030) 9.376 1.178 ( -3.262 -4.850 3.015) 6.577 1.406 ( -2.822 -0.874 -5.005) 5.811 1.527 ( -4.402 -1.068 0.424) 4.550 1.580 ( -5.270 1.743 0.947) 5.631 1.680 ( -11.370 -2.522 5.464) 12.864 1.762 ( -6.313 0.322 6.606) 9.143 1.881 ( 0.900 1.543 7.246) 7.463 2.184 ( -6.055 -2.806 -0.182) 6.676 2.237 ( 0.785 0.190 -4.651) 4.720 2.396 ( -6.702 1.331 2.783) 7.377 2.523 ( 0.285 0.506 1.179) 1.314 2.575 ( -0.488 4.623 1.816) 4.990 2.805 ( -3.126 -0.948 -5.531) 6.424 3.016 ( -1.364 4.154 -18.283) 18.799 3.212 ( -5.457 0.194 1.223) 5.596 3.291 ( -4.113 -0.410 -3.523) 5.431 3.367 ( -1.061 0.817 3.093) 3.371 3.543 ( -1.724 1.309 -3.228) 3.886 3.565 ( -2.688 -0.308 -0.293) 2.722 3.596 ( 1.255 -0.331 -2.000) 2.384 3.705 ( 2.518 -0.210 1.784) 3.093 3.774 ( 0.499 -2.431 4.092) 4.786 3.866 ( 0.411 -3.628 -4.025) 5.435 3.941 ( 4.418 -2.711 -3.853) 6.459 4.098 ( -0.618 -0.117 -0.532) 0.824 4.116 ( -2.206 0.140 -1.189) 2.510 4.241 ( -1.446 -1.940 1.077) 2.648 4.283 ( -0.421 -1.470 0.030) 1.530 4.364 ( 0.811 -0.079 3.093) 3.198 4.402 ( 2.492 0.998 1.058) 2.886 4.581 ( 3.192 -1.092 7.412) 8.143 4.671 ( 5.904 -2.333 3.304) 7.156 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.549 11.931 5.001) 12.948 0.699 ( -9.708 5.551 6.806) 13.091 0.938 ( -4.210 2.678 1.312) 5.159 1.009 ( -2.425 -0.293 -1.590) 2.914 1.179 ( 0.023 -2.139 4.848) 5.299 1.215 ( -14.321 7.945 4.693) 17.037 1.378 ( -1.934 -1.556 -2.031) 3.208 1.487 ( -6.705 -2.533 2.798) 7.694 1.548 ( -6.922 -7.346 3.121) 10.565 1.664 ( -3.654 -2.701 0.369) 4.559 1.907 ( 1.355 -1.626 9.374) 9.610 2.083 ( -3.298 -2.209 3.052) 5.007 2.293 ( -2.047 -1.733 2.523) 3.682 2.328 ( 3.729 -1.052 -5.309) 6.572 2.476 ( -1.951 1.952 -3.711) 4.625 2.629 ( 4.287 3.811 3.912) 6.943 2.737 ( -2.936 2.143 -2.659) 4.504 2.969 ( -0.002 4.003 -20.095) 20.490 3.100 ( -5.453 -0.007 1.209) 5.586 3.193 ( -5.615 -0.153 -2.550) 6.168 3.312 ( -3.245 -0.366 0.670) 3.334 3.425 ( -10.548 -2.809 -5.070) 12.036 3.555 ( 0.349 -0.662 0.399) 0.848 3.618 ( 0.940 -0.970 -2.611) 2.940 3.745 ( 1.464 -0.173 1.737) 2.278 3.825 ( 2.304 -2.372 5.335) 6.277 3.896 ( 1.822 -0.560 -2.579) 3.207 4.037 ( 2.406 -0.553 -2.087) 3.233 4.071 ( -2.141 -0.483 -0.912) 2.376 4.094 ( 0.028 -1.484 -3.388) 3.698 4.228 ( -1.075 -2.468 0.911) 2.842 4.265 ( -1.895 -1.430 -0.636) 2.457 4.381 ( 1.338 1.963 4.038) 4.684 4.436 ( 2.000 2.952 0.898) 3.677 4.650 ( 2.761 -1.905 9.050) 9.652 4.806 ( 6.095 -3.948 2.913) 7.825 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 13.328 5.243) 14.322 0.617 ( 0.000 13.861 9.635) 16.881 0.745 ( 0.000 7.044 -0.862) 7.097 0.943 ( 0.000 7.180 15.705) 17.269 1.050 ( -0.000 -1.447 -6.699) 6.853 1.259 ( -0.000 -1.515 2.427) 2.861 1.393 ( -0.000 -6.975 1.421) 7.118 1.393 ( 0.000 1.700 -1.932) 2.573 1.513 ( -0.000 -11.592 4.825) 12.556 1.656 ( -0.000 -4.264 0.021) 4.264 1.927 ( -0.000 -0.889 6.133) 6.197 2.090 ( -0.000 -4.475 5.465) 7.064 2.267 ( -0.000 -1.464 2.797) 3.158 2.417 ( 0.000 4.274 -4.490) 6.199 2.425 ( -0.000 -2.554 -2.947) 3.899 2.649 ( 0.000 3.399 0.761) 3.483 2.688 ( 0.000 7.265 -5.388) 9.045 2.968 ( 0.000 0.690 -22.018) 22.029 3.040 ( -0.000 -0.804 2.001) 2.157 3.129 ( -0.000 -0.131 -1.300) 1.306 3.273 ( -0.000 -1.092 0.550) 1.222 3.286 ( -0.000 -0.824 0.071) 0.827 3.564 ( -0.000 -0.968 0.567) 1.122 3.635 ( -0.000 -1.239 -2.258) 2.576 3.759 ( 0.000 0.234 1.652) 1.669 3.853 ( 0.000 0.584 0.717) 0.924 3.939 ( -0.000 -2.779 1.998) 3.423 4.028 ( 0.000 0.430 0.467) 0.634 4.050 ( 0.000 0.163 -0.287) 0.330 4.118 ( -0.000 -1.787 -4.954) 5.267 4.231 ( -0.000 -2.592 0.475) 2.635 4.250 ( -0.000 -0.863 -0.321) 0.921 4.382 ( 0.000 2.571 3.377) 4.244 4.437 ( 0.000 3.714 0.572) 3.758 4.690 ( -0.000 -1.797 9.204) 9.378 4.914 ( -0.000 -7.516 2.250) 7.846 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.842 -0.000 0.740) 1.121 1.352 ( -1.886 0.000 -1.795) 2.604 1.446 ( -0.640 0.000 2.363) 2.448 1.452 ( 2.782 -0.000 9.634) 10.028 1.515 ( -3.672 0.000 10.206) 10.847 1.650 ( -0.489 0.000 -1.644) 1.715 1.654 ( -0.689 0.000 -1.636) 1.775 1.757 ( 1.903 -0.000 0.342) 1.933 1.820 ( -2.840 0.000 1.831) 3.379 1.861 ( -0.762 0.000 9.354) 9.385 1.973 ( 0.371 -0.000 -3.541) 3.560 2.270 ( -3.907 0.000 -1.839) 4.318 2.327 ( 4.673 -0.000 1.023) 4.784 2.331 ( -8.656 0.000 -0.968) 8.710 2.415 ( 10.857 -0.000 0.438) 10.866 2.925 ( 1.935 -0.000 1.159) 2.256 3.004 ( -1.036 0.000 -20.040) 20.066 3.050 ( -0.311 0.000 -2.133) 2.155 3.428 ( -6.409 0.000 1.755) 6.645 3.525 ( -7.324 0.000 -1.539) 7.484 3.576 ( 5.032 -0.000 -0.743) 5.087 3.583 ( 2.950 -0.000 -0.761) 3.047 3.620 ( 1.573 -0.000 0.778) 1.755 3.647 ( 0.945 -0.000 -0.466) 1.054 3.691 ( 6.628 -0.000 0.029) 6.628 3.698 ( 0.688 -0.000 -0.487) 0.843 3.854 ( 2.944 -0.000 2.348) 3.766 4.005 ( -3.603 0.000 -2.168) 4.205 4.052 ( 0.126 -0.000 -0.833) 0.842 4.079 ( -2.007 0.000 -2.110) 2.912 4.222 ( -0.493 0.000 0.568) 0.752 4.249 ( 0.216 -0.000 -0.084) 0.232 4.357 ( -1.154 0.000 0.245) 1.180 4.375 ( -2.436 0.000 -0.673) 2.528 4.432 ( -0.394 0.000 9.772) 9.780 4.487 ( -0.546 0.000 4.531) 4.564 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -3.585 1.640 1.328) 4.160 1.326 ( -0.763 -1.940 3.876) 4.401 1.385 ( -4.568 1.873 1.754) 5.239 1.434 ( -4.280 -4.438 3.233) 6.962 1.522 ( -5.674 2.094 -0.586) 6.077 1.551 ( 4.359 -1.653 8.557) 9.744 1.641 ( 0.208 0.527 -2.008) 2.086 1.695 ( -9.122 0.113 3.263) 9.689 1.851 ( 5.825 6.453 1.234) 8.781 1.877 ( -6.997 -0.701 -3.381) 7.802 1.958 ( 4.036 -6.425 6.219) 9.810 2.161 ( -6.829 3.036 2.299) 7.819 2.271 ( 3.114 0.170 -3.827) 4.936 2.434 ( 6.671 -2.063 3.775) 7.937 2.625 ( 10.223 0.189 -2.166) 10.452 2.968 ( -1.830 0.012 -14.110) 14.228 3.010 ( 3.999 1.752 -6.368) 7.721 3.062 ( -2.802 -0.832 -3.365) 4.457 3.203 ( -9.203 -0.592 2.864) 9.657 3.346 ( -9.422 -0.084 -4.021) 10.244 3.564 ( -6.929 0.697 1.152) 7.059 3.590 ( -1.611 -0.043 0.371) 1.654 3.632 ( 1.539 0.307 -0.054) 1.570 3.675 ( -0.290 -0.108 -1.719) 1.746 3.754 ( 2.710 0.284 1.717) 3.220 3.789 ( 2.906 0.501 -0.230) 2.958 3.883 ( -1.298 0.005 0.756) 1.502 3.930 ( -2.709 -0.417 -0.524) 2.790 4.078 ( 2.564 0.574 -1.466) 3.009 4.087 ( 2.493 -0.872 -1.528) 3.052 4.219 ( 0.281 -0.110 0.553) 0.630 4.258 ( 0.779 0.090 -0.621) 1.000 4.328 ( -1.794 -0.342 0.130) 1.831 4.334 ( -1.956 -0.594 -0.238) 2.058 4.435 ( 0.727 -0.063 9.033) 9.062 4.486 ( 0.359 -0.057 4.087) 4.103 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -6.256 -4.137 4.180) 8.586 1.244 ( -8.954 -2.743 3.225) 9.905 1.286 ( -5.020 0.971 5.146) 7.254 1.328 ( -6.850 -2.086 0.132) 7.162 1.419 ( -5.335 -1.239 2.902) 6.198 1.515 ( -6.133 1.856 2.935) 7.048 1.604 ( -2.361 -0.547 -3.914) 4.604 1.660 ( -13.055 -2.040 -2.913) 13.531 1.766 ( 11.611 1.926 3.012) 12.149 1.930 ( 4.051 5.268 0.766) 6.689 1.982 ( -4.350 0.257 6.760) 8.043 2.104 ( 3.508 3.328 4.733) 6.766 2.370 ( 4.277 -0.279 -5.212) 6.748 2.588 ( 6.706 -3.299 3.937) 8.447 2.759 ( -2.047 -0.474 -2.393) 3.184 2.802 ( -10.148 1.372 0.464) 10.251 2.894 ( -7.912 -2.391 -7.203) 10.964 3.023 ( -2.710 1.681 -16.811) 17.111 3.225 ( 4.493 -0.071 0.501) 4.522 3.273 ( 2.713 0.208 -1.451) 3.083 3.427 ( -5.918 0.933 2.313) 6.422 3.547 ( -2.279 0.102 -1.186) 2.571 3.624 ( -1.446 1.747 -0.317) 2.290 3.654 ( -0.087 0.806 -1.389) 1.608 3.766 ( -1.270 0.346 1.832) 2.256 3.784 ( -2.108 0.170 -0.183) 2.123 3.832 ( -3.621 -1.558 -0.160) 3.945 3.905 ( -1.414 -0.903 -1.527) 2.269 4.117 ( 1.139 0.353 -0.141) 1.200 4.142 ( 1.781 -0.535 -1.042) 2.132 4.237 ( 1.580 0.074 0.934) 1.837 4.271 ( 0.245 0.809 -0.490) 0.977 4.302 ( -1.020 -1.937 0.203) 2.199 4.315 ( -0.357 -1.918 0.041) 1.952 4.463 ( 2.292 -0.199 7.632) 7.971 4.501 ( 1.119 -0.323 4.061) 4.225 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -11.725 0.438 3.023) 12.117 1.088 ( -8.214 -0.194 2.468) 8.579 1.177 ( -5.379 0.259 9.703) 11.097 1.228 ( -10.521 -0.081 2.135) 10.736 1.313 ( -4.312 -4.230 0.208) 6.044 1.381 ( -9.537 -3.845 -3.397) 10.829 1.508 ( 0.185 -2.101 1.190) 2.422 1.579 ( -1.935 -2.029 -2.323) 3.641 1.866 ( -3.118 2.105 12.489) 13.044 1.918 ( -0.909 5.999 0.022) 6.067 1.940 ( -1.810 3.065 -1.019) 3.702 2.149 ( 2.930 -0.132 2.833) 4.078 2.335 ( -8.420 -2.982 -4.021) 9.796 2.543 ( -5.110 -0.142 4.663) 6.919 2.615 ( -8.311 3.104 1.793) 9.051 2.742 ( -4.747 4.939 -2.613) 7.332 2.809 ( -0.326 -3.071 -4.725) 5.645 3.017 ( 2.502 -0.810 -20.569) 20.737 3.273 ( -0.527 -0.286 0.910) 1.090 3.343 ( -0.449 -0.421 -1.635) 1.747 3.351 ( 1.156 0.630 3.923) 4.137 3.545 ( 2.580 -0.071 -1.835) 3.167 3.607 ( 0.580 2.991 -1.453) 3.376 3.627 ( -1.734 2.987 -1.464) 3.751 3.711 ( -3.221 0.638 2.164) 3.933 3.761 ( -1.335 -2.472 0.234) 2.819 3.794 ( -0.183 -1.848 -0.542) 1.934 3.865 ( -3.327 -3.776 -2.961) 5.839 4.117 ( -0.541 0.593 0.183) 0.823 4.149 ( -1.028 -0.257 -0.987) 1.448 4.248 ( -1.578 -0.743 0.531) 1.823 4.263 ( 0.233 -0.345 0.591) 0.723 4.320 ( 1.156 -2.487 2.525) 3.728 4.351 ( 2.878 -0.403 0.538) 2.955 4.521 ( 2.786 0.164 5.191) 5.894 4.543 ( 3.793 -1.312 4.527) 6.050 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -7.667 8.244 2.220) 11.475 0.960 ( -7.501 -0.020 11.809) 13.989 1.009 ( -8.894 2.633 -4.157) 10.164 1.082 ( -5.661 -4.307 0.296) 7.119 1.155 ( -4.168 0.880 5.694) 7.111 1.387 ( -0.638 -2.782 -3.123) 4.231 1.512 ( -2.656 -1.362 -1.090) 3.178 1.566 ( -2.905 -3.681 0.983) 4.792 1.639 ( -16.480 -3.295 6.503) 18.020 1.793 ( -7.170 3.866 5.294) 9.715 1.898 ( -1.611 1.305 7.434) 7.718 2.146 ( -7.577 -3.374 -0.938) 8.347 2.240 ( 1.418 0.070 -5.623) 5.799 2.413 ( -8.655 1.883 3.479) 9.516 2.539 ( 1.349 2.057 2.475) 3.490 2.625 ( -1.726 4.019 -0.336) 4.387 2.792 ( -3.054 -1.356 -5.300) 6.265 3.057 ( 0.944 2.766 -19.772) 19.987 3.213 ( -5.154 -0.060 1.217) 5.296 3.286 ( -4.165 -0.340 -1.930) 4.603 3.374 ( -1.438 0.464 3.422) 3.741 3.557 ( -5.075 1.110 -2.874) 5.937 3.563 ( -3.055 0.083 -0.296) 3.071 3.595 ( 1.232 0.258 -2.366) 2.680 3.701 ( 1.889 -0.443 1.087) 2.224 3.747 ( -0.302 -2.384 4.360) 4.978 3.829 ( 2.691 -2.630 -3.942) 5.450 3.907 ( 4.992 -3.047 -2.999) 6.572 4.099 ( -1.018 0.218 -0.269) 1.075 4.116 ( -2.238 -0.062 -0.903) 2.414 4.221 ( -1.738 -1.547 1.033) 2.546 4.263 ( -0.878 -1.781 -0.676) 2.098 4.361 ( 2.171 -0.311 5.621) 6.034 4.414 ( 3.665 1.055 1.280) 4.023 4.570 ( 2.604 -0.773 6.705) 7.234 4.651 ( 6.072 -1.231 2.357) 6.629 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.298 14.009 1.205) 14.442 0.741 ( -9.072 1.674 7.787) 12.072 0.970 ( 0.575 2.449 2.842) 3.796 1.003 ( -5.162 -0.372 -0.434) 5.194 1.148 ( 2.852 -0.837 4.905) 5.735 1.285 ( -9.975 0.216 0.768) 10.007 1.363 ( -7.539 0.182 -0.041) 7.542 1.452 ( -8.545 -2.918 4.699) 10.179 1.502 ( -4.922 -0.837 0.384) 5.008 1.639 ( -5.692 -1.531 -1.352) 6.047 1.888 ( 0.388 -1.526 13.077) 13.171 2.053 ( -3.544 -3.041 4.052) 6.183 2.266 ( -1.341 -2.257 1.619) 3.085 2.318 ( 0.971 -1.012 -4.629) 4.837 2.488 ( -3.263 0.805 -5.478) 6.427 2.674 ( 4.776 3.364 3.141) 6.633 2.741 ( -1.781 -1.200 -3.763) 4.333 3.031 ( -0.108 6.126 -17.923) 18.941 3.102 ( -5.683 0.538 0.285) 5.716 3.189 ( -5.526 -0.431 -2.231) 5.975 3.307 ( -3.924 -0.438 1.299) 4.157 3.394 ( -10.902 -2.609 -3.217) 11.662 3.550 ( 0.407 -0.148 0.449) 0.624 3.609 ( 0.660 -0.531 -2.998) 3.116 3.740 ( 1.529 -0.721 1.973) 2.598 3.794 ( 2.267 -2.802 6.516) 7.446 3.899 ( 3.419 0.736 -4.426) 5.641 4.019 ( 3.870 -2.559 -3.568) 5.853 4.070 ( -2.447 0.104 -0.536) 2.507 4.079 ( -1.188 -0.960 -1.604) 2.215 4.203 ( -1.025 -1.884 1.145) 2.432 4.251 ( -1.170 -1.111 -0.989) 1.893 4.399 ( 1.897 1.292 6.182) 6.594 4.466 ( 2.512 2.338 1.511) 3.749 4.628 ( 2.397 -1.825 9.051) 9.539 4.772 ( 5.204 -2.078 1.179) 5.726 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 7.618 9.337) 12.051 0.763 ( 0.000 10.506 6.012) 12.105 0.822 ( 0.000 6.667 -5.901) 8.903 1.037 ( 0.000 0.089 -3.332) 3.333 1.043 ( 0.000 9.189 12.907) 15.844 1.252 ( 0.000 0.296 2.058) 2.079 1.326 ( -0.000 -3.172 2.429) 3.995 1.376 ( -0.000 -12.163 4.882) 13.106 1.418 ( 0.000 1.944 -3.137) 3.690 1.608 ( -0.000 -3.973 -2.698) 4.803 1.908 ( -0.000 -2.241 12.263) 12.466 2.046 ( -0.000 -3.506 6.438) 7.331 2.245 ( -0.000 -2.368 2.563) 3.489 2.392 ( -0.000 -2.991 -2.807) 4.101 2.434 ( -0.000 -0.141 -8.912) 8.914 2.690 ( 0.000 2.220 -0.508) 2.277 2.748 ( 0.000 3.536 -2.557) 4.364 3.003 ( 0.000 5.722 -20.783) 21.556 3.030 ( -0.000 -0.885 2.104) 2.283 3.127 ( -0.000 -0.213 -1.510) 1.524 3.260 ( -0.000 -1.090 0.690) 1.290 3.275 ( -0.000 -1.124 0.205) 1.142 3.556 ( -0.000 -0.298 0.400) 0.498 3.622 ( -0.000 -1.026 -2.961) 3.134 3.759 ( -0.000 -0.358 2.311) 2.339 3.835 ( -0.000 -2.915 6.169) 6.823 3.935 ( 0.000 1.149 -4.261) 4.413 4.034 ( 0.000 0.543 0.406) 0.678 4.051 ( 0.000 0.151 -0.217) 0.265 4.089 ( -0.000 -3.232 -5.279) 6.190 4.205 ( -0.000 -2.089 0.931) 2.287 4.242 ( -0.000 -0.547 -0.776) 0.949 4.409 ( 0.000 2.076 5.243) 5.639 4.475 ( 0.000 3.054 1.297) 3.318 4.666 ( -0.000 -2.278 9.896) 10.155 4.848 ( -0.000 -4.122 1.242) 4.305 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -6.868 0.000 4.228) 8.065 1.227 ( -7.528 0.000 3.567) 8.330 1.300 ( -3.616 0.000 7.495) 8.321 1.308 ( -8.799 0.000 -1.205) 8.881 1.413 ( -5.440 0.000 1.765) 5.719 1.527 ( -6.493 0.000 2.591) 6.991 1.600 ( -2.714 0.000 -4.390) 5.161 1.647 ( -12.984 0.000 -2.626) 13.247 1.777 ( 12.380 -0.000 3.062) 12.753 1.971 ( 2.438 -0.000 -1.944) 3.118 1.975 ( -2.914 0.000 9.083) 9.539 2.126 ( 3.363 -0.000 5.068) 6.082 2.370 ( 3.893 -0.000 -4.614) 6.037 2.566 ( 7.980 -0.000 3.870) 8.869 2.752 ( -6.504 0.000 -2.334) 6.910 2.813 ( -6.306 0.000 0.967) 6.380 2.880 ( -7.638 0.000 -9.099) 11.880 3.033 ( -3.005 0.000 -16.565) 16.835 3.225 ( 4.404 -0.000 0.476) 4.430 3.274 ( 2.844 -0.000 -1.538) 3.234 3.433 ( -6.272 0.000 2.240) 6.660 3.548 ( -2.252 0.000 -1.076) 2.496 3.638 ( -1.478 0.000 -0.476) 1.553 3.654 ( 0.862 -0.000 -0.561) 1.028 3.768 ( -1.431 0.000 1.544) 2.105 3.789 ( -2.631 0.000 -0.504) 2.679 3.820 ( -3.821 0.000 -0.008) 3.821 3.899 ( -1.781 0.000 -1.376) 2.251 4.120 ( 1.175 -0.000 -0.037) 1.175 4.138 ( 1.933 -0.000 -0.862) 2.116 4.238 ( 1.910 -0.000 1.039) 2.175 4.278 ( 0.512 -0.000 -0.939) 1.070 4.289 ( -2.062 0.000 0.312) 2.085 4.303 ( -0.098 0.000 0.151) 0.180 4.462 ( 2.304 -0.000 7.595) 7.937 4.499 ( 1.035 -0.000 3.934) 4.068 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -7.549 1.350 1.079) 7.744 1.085 ( -7.192 -0.107 2.603) 7.649 1.178 ( -5.993 -0.049 4.392) 7.431 1.232 ( -7.262 0.465 6.145) 9.524 1.260 ( -4.084 -3.465 5.483) 7.665 1.356 ( -13.852 -0.880 -4.352) 14.546 1.491 ( 0.102 -0.843 1.079) 1.373 1.564 ( -2.681 -0.707 -2.711) 3.878 1.881 ( -4.701 0.642 13.480) 14.291 1.964 ( -0.256 1.322 -0.998) 1.676 1.977 ( -1.917 3.009 -1.298) 3.797 2.143 ( 0.462 -0.708 1.534) 1.751 2.310 ( -9.516 -1.155 -4.059) 10.409 2.543 ( -3.632 0.110 5.252) 6.386 2.638 ( -7.480 0.982 1.068) 7.620 2.776 ( 0.716 -0.728 -3.140) 3.301 2.792 ( -2.871 1.678 -2.928) 4.430 3.006 ( 1.420 -0.799 -21.311) 21.373 3.271 ( -0.606 -0.103 0.627) 0.878 3.340 ( -1.021 -0.146 -1.097) 1.505 3.356 ( 1.594 0.208 2.701) 3.143 3.544 ( 2.404 -0.064 -1.798) 3.003 3.639 ( 0.663 2.343 -1.016) 2.638 3.651 ( -2.031 0.799 -1.012) 2.406 3.716 ( -2.999 0.152 0.925) 3.142 3.737 ( -0.900 -1.193 -0.466) 1.565 3.783 ( 0.380 -0.161 -0.290) 0.504 3.826 ( -5.794 -2.420 -1.540) 6.466 4.125 ( -0.407 0.579 0.054) 0.710 4.144 ( -1.013 -0.435 -0.541) 1.228 4.242 ( -2.048 -0.277 0.350) 2.097 4.260 ( -1.123 -0.205 -0.321) 1.186 4.299 ( 2.677 -0.962 3.889) 4.818 4.348 ( 3.581 -0.069 0.475) 3.613 4.524 ( 2.271 0.316 4.640) 5.176 4.532 ( 4.230 -0.658 4.606) 6.288 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -3.486 8.375 -0.754) 9.103 0.960 ( -8.853 0.032 10.610) 13.818 1.019 ( -8.178 -0.853 -3.199) 8.823 1.045 ( -6.726 -1.778 -1.002) 7.029 1.187 ( -1.075 4.452 8.280) 9.462 1.335 ( 2.340 -6.232 1.609) 6.848 1.495 ( -1.397 -1.517 -0.301) 2.084 1.523 ( -3.530 -2.936 -1.254) 4.760 1.610 ( -20.059 -1.779 6.628) 21.201 1.839 ( -7.721 4.027 4.674) 9.883 1.904 ( -4.100 -0.629 7.641) 8.694 2.115 ( -8.324 -1.817 -2.280) 8.820 2.235 ( 3.337 -0.778 -6.995) 7.789 2.436 ( -10.155 1.836 3.540) 10.910 2.562 ( 2.262 1.723 4.116) 5.003 2.668 ( -3.788 3.666 -1.740) 5.552 2.772 ( -3.819 -2.160 -5.202) 6.806 3.077 ( 3.709 0.862 -19.804) 20.167 3.210 ( -5.095 -0.387 1.094) 5.226 3.286 ( -4.005 0.281 -0.648) 4.067 3.378 ( -1.557 0.263 2.296) 2.786 3.564 ( -7.041 0.378 -1.655) 7.243 3.568 ( -4.091 0.454 -0.351) 4.131 3.601 ( 0.618 0.623 -3.019) 3.144 3.696 ( 1.059 -0.389 0.431) 1.208 3.722 ( -0.905 -1.863 4.082) 4.578 3.808 ( 5.460 -1.083 -3.491) 6.570 3.876 ( 5.333 -2.161 -2.207) 6.163 4.103 ( -1.402 0.492 -0.161) 1.495 4.114 ( -2.181 -0.312 -0.539) 2.269 4.207 ( -1.815 -0.876 0.943) 2.225 4.246 ( -0.775 -1.210 -0.852) 1.670 4.358 ( 3.036 -0.182 6.951) 7.587 4.424 ( 4.197 0.616 1.398) 4.466 4.564 ( 2.246 -0.370 6.113) 6.523 4.642 ( 6.212 -0.480 1.810) 6.488 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -9.374 -1.311 9.867) 13.673 0.839 ( 2.536 10.843 -0.770) 11.162 0.978 ( -1.012 -0.686 -0.053) 1.223 1.011 ( 0.013 1.511 1.080) 1.857 1.168 ( 1.014 3.281 8.437) 9.109 1.249 ( -9.355 -3.208 1.832) 10.058 1.363 ( -5.843 -0.732 -1.224) 6.014 1.436 ( -5.763 -0.816 0.636) 5.855 1.494 ( -4.325 -1.704 0.867) 4.729 1.635 ( -7.815 0.900 -1.580) 8.024 1.873 ( -0.393 -1.072 15.667) 15.709 2.017 ( -3.587 -3.011 4.058) 6.197 2.252 ( -3.387 0.041 1.585) 3.739 2.303 ( 0.043 -1.415 -4.344) 4.569 2.499 ( -4.853 1.080 -6.563) 8.234 2.692 ( -0.116 -0.779 -1.933) 2.087 2.725 ( 2.533 -0.492 0.273) 2.595 3.084 ( -3.218 2.130 -4.868) 6.212 3.122 ( -1.407 3.228 -12.472) 12.959 3.186 ( -5.435 0.103 -1.375) 5.607 3.303 ( -4.468 -0.123 1.369) 4.675 3.368 ( -10.752 -1.905 -1.800) 11.066 3.550 ( 0.570 0.172 0.747) 0.956 3.607 ( 0.397 0.103 -2.652) 2.683 3.730 ( 1.635 -0.875 1.867) 2.631 3.765 ( 2.192 -2.153 5.733) 6.504 3.909 ( 4.304 0.799 -5.171) 6.775 3.986 ( 3.928 -2.987 -3.768) 6.208 4.070 ( -2.153 -0.197 -0.440) 2.206 4.073 ( -1.671 -0.024 -0.341) 1.706 4.186 ( -0.956 -1.205 1.280) 2.001 4.240 ( -0.473 -0.735 -1.306) 1.572 4.410 ( 2.313 0.652 8.231) 8.574 4.488 ( 2.871 1.533 1.929) 3.784 4.611 ( 2.034 -1.128 8.363) 8.680 4.756 ( 4.830 -0.906 0.063) 4.915 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 0.661 13.808) 13.824 0.830 ( 0.000 1.249 4.964) 5.118 0.902 ( 0.000 7.119 -2.173) 7.443 1.073 ( 0.000 5.909 -3.355) 6.795 1.123 ( 0.000 4.500 1.064) 4.624 1.243 ( -0.000 -10.615 4.037) 11.357 1.266 ( 0.000 2.282 2.631) 3.483 1.333 ( 0.000 3.649 3.522) 5.071 1.434 ( 0.000 0.731 -2.794) 2.888 1.573 ( -0.000 -1.840 -0.681) 1.962 1.883 ( -0.000 -1.953 15.457) 15.580 2.006 ( -0.000 -3.526 7.462) 8.253 2.215 ( -0.000 -2.801 2.392) 3.683 2.360 ( -0.000 -2.634 -2.878) 3.901 2.428 ( -0.000 -0.669 -11.198) 11.218 2.682 ( -0.000 -2.857 -4.173) 5.058 2.784 ( 0.000 2.644 0.988) 2.823 3.020 ( -0.000 -0.731 2.209) 2.327 3.086 ( 0.000 7.953 -18.747) 20.364 3.124 ( -0.000 -0.242 -1.719) 1.736 3.249 ( -0.000 -0.869 0.799) 1.180 3.262 ( -0.000 -1.032 0.430) 1.118 3.557 ( 0.000 0.305 0.729) 0.790 3.613 ( -0.000 -0.446 -3.116) 3.148 3.752 ( -0.000 -0.720 2.585) 2.684 3.802 ( -0.000 -2.697 6.292) 6.846 3.949 ( 0.000 1.152 -5.874) 5.985 4.040 ( 0.000 0.515 0.323) 0.608 4.047 ( -0.000 -3.807 -5.041) 6.317 4.053 ( 0.000 0.092 -0.137) 0.165 4.184 ( -0.000 -1.480 1.283) 1.959 4.237 ( -0.000 -0.273 -1.248) 1.278 4.428 ( 0.000 1.290 7.626) 7.734 4.506 ( 0.000 2.272 1.931) 2.981 4.642 ( -0.000 -1.855 9.660) 9.836 4.815 ( -0.000 -1.889 -0.234) 1.903 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -9.878 0.000 11.578) 15.219 0.962 ( -0.979 0.000 -3.769) 3.894 1.020 ( -6.515 0.000 1.016) 6.594 1.026 ( -9.679 0.000 -5.371) 11.069 1.246 ( -0.493 0.000 6.699) 6.717 1.263 ( 4.878 -0.000 7.174) 8.675 1.485 ( -1.076 0.000 0.084) 1.080 1.507 ( -3.827 0.000 -2.771) 4.725 1.600 ( -21.717 0.000 6.622) 22.704 1.878 ( -11.039 0.000 -3.636) 11.622 1.884 ( -2.108 0.000 15.852) 15.991 2.106 ( -8.650 0.000 -2.796) 9.090 2.229 ( 4.433 -0.000 -7.573) 8.775 2.448 ( -10.413 0.000 3.304) 10.924 2.572 ( 2.823 -0.000 4.975) 5.720 2.697 ( -5.036 0.000 -1.839) 5.361 2.753 ( -4.405 0.000 -5.676) 7.185 3.081 ( 5.125 -0.000 -19.358) 20.025 3.207 ( -5.240 0.000 1.119) 5.358 3.288 ( -3.809 0.000 -0.362) 3.826 3.380 ( -1.525 0.000 1.400) 2.070 3.568 ( -8.702 0.000 -1.494) 8.830 3.570 ( -3.493 0.000 0.303) 3.506 3.605 ( -0.008 0.000 -3.450) 3.450 3.694 ( 0.510 -0.000 0.018) 0.510 3.710 ( -0.642 0.000 3.978) 4.029 3.802 ( 6.436 -0.000 -3.239) 7.205 3.863 ( 5.534 -0.000 -1.839) 5.832 4.108 ( -1.541 0.000 -0.283) 1.567 4.110 ( -2.170 0.000 -0.225) 2.181 4.201 ( -1.822 0.000 0.898) 2.031 4.238 ( -0.658 0.000 -0.875) 1.094 4.357 ( 3.291 -0.000 7.329) 8.034 4.427 ( 4.366 -0.000 1.448) 4.599 4.562 ( 2.137 -0.000 5.898) 6.273 4.639 ( 6.257 -0.000 1.643) 6.469 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -9.822 -0.923 11.363) 15.048 0.925 ( -2.779 3.898 2.727) 5.510 0.969 ( 0.826 -0.601 -2.377) 2.587 1.027 ( 5.097 0.930 -2.202) 5.630 1.174 ( -14.064 -1.240 9.075) 16.784 1.266 ( 1.619 4.273 2.834) 5.377 1.353 ( -1.893 -0.920 0.061) 2.105 1.424 ( -4.211 -0.926 -0.793) 4.384 1.461 ( -3.673 -2.813 0.576) 4.662 1.650 ( -8.604 1.033 -2.684) 9.072 1.864 ( -0.492 -0.500 17.820) 17.834 1.992 ( -3.816 -1.249 3.367) 5.240 2.263 ( -6.247 1.365 2.167) 6.752 2.287 ( 0.608 -1.287 -5.044) 5.241 2.509 ( -6.722 0.524 -6.520) 9.379 2.672 ( -3.453 -1.473 -5.707) 6.831 2.728 ( 5.818 0.286 3.698) 6.900 3.094 ( -5.996 0.237 1.546) 6.196 3.148 ( 1.108 0.837 -15.937) 15.997 3.195 ( -4.067 1.034 -3.706) 5.599 3.304 ( -4.725 0.218 0.328) 4.742 3.352 ( -10.577 -0.828 -0.719) 10.633 3.552 ( 0.629 0.115 1.057) 1.235 3.609 ( 0.251 0.202 -1.784) 1.813 3.723 ( 1.738 -0.358 1.307) 2.204 3.747 ( 2.119 -0.947 5.056) 5.563 3.916 ( 4.712 0.417 -5.714) 7.418 3.959 ( 3.609 -1.392 -3.175) 5.004 4.068 ( -1.961 -0.082 -0.012) 1.962 4.074 ( -1.795 0.046 -0.207) 1.808 4.176 ( -0.910 -0.419 1.342) 1.675 4.234 ( -0.030 -0.261 -1.504) 1.527 4.415 ( 2.528 0.189 9.433) 9.768 4.500 ( 3.054 0.532 2.147) 3.771 4.602 ( 1.839 -0.353 7.770) 7.993 4.750 ( 4.683 -0.250 -0.415) 4.708 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -0.000 -1.720 17.162) 17.248 0.821 ( -0.000 -1.481 5.875) 6.059 0.978 ( 0.000 6.205 2.153) 6.568 1.125 ( -0.000 -6.929 3.014) 7.556 1.136 ( 0.000 3.890 -6.036) 7.181 1.171 ( 0.000 1.231 -5.490) 5.626 1.308 ( 0.000 4.771 3.249) 5.772 1.370 ( 0.000 1.623 1.167) 1.999 1.430 ( -0.000 -1.454 -1.197) 1.884 1.574 ( 0.000 1.686 1.480) 2.243 1.866 ( -0.000 -1.021 17.788) 17.817 1.971 ( -0.000 -2.181 7.511) 7.821 2.186 ( -0.000 -1.996 2.299) 3.045 2.335 ( -0.000 -1.565 -3.101) 3.473 2.418 ( -0.000 -1.148 -10.985) 11.045 2.648 ( -0.000 -2.405 -5.335) 5.852 2.805 ( 0.000 1.137 1.996) 2.297 3.014 ( -0.000 -0.407 2.289) 2.325 3.121 ( -0.000 -0.167 -1.868) 1.876 3.166 ( 0.000 5.483 -18.689) 19.476 3.241 ( -0.000 -0.481 0.870) 0.994 3.253 ( -0.000 -0.603 0.636) 0.876 3.560 ( 0.000 0.274 1.136) 1.169 3.612 ( 0.000 0.125 -2.150) 2.153 3.744 ( -0.000 -0.566 2.193) 2.265 3.776 ( -0.000 -1.773 5.453) 5.734 3.960 ( 0.000 0.759 -6.307) 6.353 4.008 ( -0.000 -2.880 -4.345) 5.213 4.045 ( 0.000 0.333 0.245) 0.414 4.054 ( 0.000 0.019 -0.067) 0.070 4.171 ( -0.000 -0.781 1.489) 1.682 4.235 ( -0.000 -0.092 -1.654) 1.657 4.439 ( 0.000 0.583 9.627) 9.645 4.526 ( 0.000 1.210 2.322) 2.618 4.626 ( -0.000 -0.918 8.884) 8.931 4.801 ( -0.000 -0.729 -1.029) 1.261 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 0.000 18.523) 18.523 0.811 ( 0.000 0.000 6.377) 6.377 1.045 ( -0.000 -0.000 -1.178) 1.178 1.049 ( 0.000 0.000 8.855) 8.855 1.157 ( 0.000 0.000 -6.791) 6.791 1.185 ( 0.000 0.000 -8.433) 8.433 1.348 ( -0.000 -0.000 2.082) 2.082 1.375 ( 0.000 0.000 0.237) 0.237 1.413 ( 0.000 0.000 0.495) 0.495 1.588 ( 0.000 0.000 1.310) 1.310 1.860 ( 0.000 0.000 18.958) 18.958 1.959 ( 0.000 0.000 7.394) 7.394 2.174 ( 0.000 0.000 2.266) 2.266 2.326 ( 0.000 0.000 -3.225) 3.225 2.409 ( 0.000 0.000 -10.334) 10.334 2.634 ( 0.000 0.000 -5.739) 5.739 2.811 ( 0.000 0.000 2.163) 2.163 3.011 ( 0.000 0.000 2.319) 2.319 3.120 ( 0.000 0.000 -1.921) 1.921 3.199 ( 0.000 0.000 -19.144) 19.144 3.238 ( 0.000 0.000 0.895) 0.895 3.249 ( 0.000 0.000 0.717) 0.717 3.562 ( 0.000 0.000 1.317) 1.317 3.613 ( 0.000 0.000 -1.299) 1.299 3.741 ( 0.000 0.000 1.629) 1.629 3.765 ( 0.000 0.000 5.229) 5.229 3.966 ( -0.000 -0.000 -6.841) 6.841 3.989 ( 0.000 0.000 -3.516) 3.516 4.047 ( -0.000 -0.000 0.210) 0.210 4.054 ( 0.000 0.000 -0.036) 0.036 4.167 ( 0.000 0.000 1.556) 1.556 4.235 ( 0.000 0.000 -1.819) 1.819 4.442 ( 0.000 0.000 10.403) 10.403 4.533 ( 0.000 0.000 2.456) 2.456 4.621 ( 0.000 0.000 8.497) 8.497 4.797 ( -0.000 -0.000 -1.263) 1.263 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 -11.552) 11.552 0.506 ( 0.000 0.000 11.552) 11.552 0.773 ( 0.000 0.000 -14.989) 14.989 0.773 ( 0.000 0.000 14.989) 14.989 1.250 ( 0.000 0.000 -15.458) 15.458 1.250 ( 0.000 0.000 15.458) 15.458 1.337 ( 0.000 0.000 -1.170) 1.170 1.337 ( 0.000 0.000 1.170) 1.170 1.823 ( 0.000 0.000 -5.134) 5.134 1.823 ( 0.000 0.000 5.134) 5.134 2.154 ( 0.000 0.000 -12.662) 12.662 2.154 ( 0.000 0.000 12.662) 12.662 2.343 ( 0.000 0.000 -11.568) 11.568 2.343 ( 0.000 0.000 11.568) 11.568 2.369 ( 0.000 0.000 -4.269) 4.269 2.369 ( 0.000 0.000 4.269) 4.269 2.629 ( 0.000 0.000 -2.529) 2.529 2.629 ( 0.000 0.000 2.529) 2.529 3.095 ( 0.000 0.000 -1.938) 1.938 3.095 ( 0.000 0.000 1.938) 1.938 3.294 ( 0.000 0.000 -0.055) 0.055 3.294 ( 0.000 0.000 0.055) 0.055 3.619 ( 0.000 0.000 -1.715) 1.715 3.619 ( 0.000 0.000 1.715) 1.715 3.776 ( 0.000 0.000 -1.979) 1.979 3.776 ( 0.000 0.000 1.979) 1.979 4.036 ( 0.000 0.000 -0.600) 0.600 4.036 ( 0.000 0.000 0.600) 0.600 4.070 ( 0.000 0.000 -2.323) 2.323 4.070 ( 0.000 0.000 2.323) 2.323 4.275 ( 0.000 0.000 -0.432) 0.432 4.275 ( 0.000 0.000 0.432) 0.432 4.364 ( 0.000 0.000 -0.476) 0.476 4.364 ( 0.000 0.000 0.476) 0.476 4.913 ( 0.000 0.000 -8.701) 8.701 4.913 ( 0.000 0.000 8.701) 8.701 ======================= Grid point 304 (88/129) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 9.430 -0.884 -3.126) 9.974 0.587 ( 9.430 -0.884 3.126) 9.974 0.881 ( 8.481 -1.768 -4.694) 9.854 0.881 ( 8.481 -1.768 4.694) 9.854 1.326 ( 3.357 1.610 -2.831) 4.678 1.326 ( 3.357 1.610 2.831) 4.678 1.372 ( 6.895 -2.089 -10.301) 12.570 1.372 ( 6.895 -2.089 10.301) 12.570 1.799 ( -0.260 4.337 -5.406) 6.936 1.799 ( -0.260 4.337 5.406) 6.936 2.145 ( -1.362 -0.467 -7.254) 7.395 2.145 ( -1.362 -0.467 7.254) 7.395 2.327 ( 0.963 -2.606 -1.259) 3.050 2.327 ( 0.963 -2.606 1.259) 3.050 2.403 ( 0.620 0.183 -15.595) 15.608 2.403 ( 0.620 0.183 15.595) 15.608 2.663 ( 3.571 0.007 -1.880) 4.036 2.663 ( 3.571 0.007 1.880) 4.036 3.136 ( 3.592 -0.037 -2.054) 4.138 3.136 ( 3.592 -0.037 2.054) 4.138 3.356 ( 5.230 0.051 -3.200) 6.132 3.356 ( 5.230 0.051 3.200) 6.132 3.599 ( -1.448 0.581 -1.552) 2.200 3.599 ( -1.448 0.581 1.552) 2.200 3.788 ( 0.929 -0.265 -2.852) 3.011 3.788 ( 0.929 -0.265 2.852) 3.011 3.997 ( -3.941 0.464 -2.432) 4.654 3.997 ( -3.941 0.464 2.432) 4.654 4.075 ( 0.758 0.262 -0.207) 0.828 4.075 ( 0.758 0.262 0.207) 0.828 4.296 ( 2.119 1.688 -0.456) 2.748 4.296 ( 2.119 1.688 0.456) 2.748 4.357 ( -1.161 -2.175 -0.596) 2.536 4.357 ( -1.161 -2.175 0.596) 2.536 4.857 ( -4.789 1.034 -6.488) 8.130 4.857 ( -4.789 1.034 6.488) 8.130 ======================= Grid point 306 (89/129) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 15.584 0.380 -3.103) 15.894 0.844 ( 15.584 0.380 3.103) 15.894 1.078 ( 11.632 -0.874 -2.557) 11.942 1.078 ( 11.632 -0.874 2.557) 11.942 1.343 ( 1.586 2.874 -2.953) 4.415 1.343 ( 1.586 2.874 2.953) 4.415 1.552 ( 6.009 -2.021 -4.147) 7.576 1.552 ( 6.009 -2.021 4.147) 7.576 1.796 ( 1.635 1.075 -5.170) 5.528 1.796 ( 1.635 1.075 5.170) 5.528 2.134 ( 1.566 -0.359 -4.357) 4.644 2.134 ( 1.566 -0.359 4.357) 4.644 2.377 ( 0.018 -0.191 -17.447) 17.448 2.377 ( 0.018 -0.191 17.447) 17.448 2.436 ( 5.598 -1.940 -3.040) 6.660 2.436 ( 5.598 -1.940 3.040) 6.660 2.729 ( 2.810 0.961 -6.182) 6.858 2.729 ( 2.810 0.961 6.182) 6.858 3.223 ( 5.155 -0.600 -1.102) 5.306 3.223 ( 5.155 -0.600 1.102) 5.306 3.424 ( 0.389 -1.132 -4.301) 4.465 3.424 ( 0.389 -1.132 4.301) 4.465 3.583 ( 0.210 0.543 -0.668) 0.886 3.583 ( 0.210 0.543 0.668) 0.886 3.804 ( 0.662 0.949 -5.414) 5.536 3.804 ( 0.662 0.949 5.414) 5.536 3.901 ( -4.563 0.900 -2.625) 5.341 3.901 ( -4.563 0.900 2.625) 5.341 4.097 ( 1.570 0.038 -0.168) 1.579 4.097 ( 1.570 0.038 0.168) 1.579 4.306 ( -0.464 1.394 -0.721) 1.637 4.306 ( -0.464 1.394 0.721) 1.637 4.363 ( 0.735 -1.485 -1.044) 1.958 4.363 ( 0.735 -1.485 1.044) 1.958 4.751 ( -4.981 1.517 -3.618) 6.340 4.751 ( -4.981 1.517 3.618) 6.340 ======================= Grid point 308 (90/129) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 13.478 0.527 -0.768) 13.510 1.125 ( 13.478 0.527 0.768) 13.510 1.339 ( 15.139 1.664 -2.391) 15.417 1.339 ( 15.139 1.664 2.391) 15.417 1.374 ( 3.606 2.139 -3.058) 5.189 1.374 ( 3.606 2.139 3.058) 5.189 1.586 ( -1.084 -0.108 -0.715) 1.303 1.586 ( -1.084 -0.108 0.715) 1.303 1.787 ( -3.796 -1.673 -2.156) 4.675 1.787 ( -3.796 -1.673 2.156) 4.675 2.219 ( 3.589 0.321 -3.894) 5.305 2.219 ( 3.589 0.321 3.894) 5.305 2.382 ( 1.565 -1.267 -18.632) 18.740 2.382 ( 1.565 -1.267 18.632) 18.740 2.566 ( 4.732 -2.478 -2.066) 5.727 2.566 ( 4.732 -2.478 2.066) 5.727 2.782 ( 5.772 2.086 -9.122) 10.995 2.782 ( 5.772 2.086 9.122) 10.995 3.307 ( 1.626 -0.216 -1.113) 1.982 3.307 ( 1.626 -0.216 1.113) 1.982 3.415 ( -0.650 -1.989 -3.771) 4.313 3.415 ( -0.650 -1.989 3.771) 4.313 3.559 ( -2.195 0.134 -0.200) 2.208 3.559 ( -2.195 0.134 0.200) 2.208 3.804 ( 0.471 1.112 -5.828) 5.952 3.804 ( 0.471 1.112 5.828) 5.952 3.860 ( 0.448 0.767 -1.571) 1.805 3.860 ( 0.448 0.767 1.571) 1.805 4.124 ( 1.021 0.126 -0.731) 1.262 4.124 ( 1.021 0.126 0.731) 1.262 4.279 ( -1.477 0.189 -0.285) 1.516 4.279 ( -1.477 0.189 0.285) 1.516 4.383 ( 0.838 0.647 -1.661) 1.970 4.383 ( 0.838 0.647 1.661) 1.970 4.660 ( -3.554 1.688 -2.003) 4.415 4.660 ( -3.554 1.688 2.003) 4.415 ======================= Grid point 310 (91/129) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 5.703 1.463 -1.985) 6.213 1.316 ( 5.703 1.463 1.985) 6.213 1.456 ( 5.472 0.105 -3.455) 6.472 1.456 ( 5.472 0.105 3.455) 6.472 1.534 ( 2.343 2.675 -2.880) 4.576 1.534 ( 2.343 2.675 2.880) 4.576 1.634 ( 8.476 1.371 -3.447) 9.252 1.634 ( 8.476 1.371 3.447) 9.252 1.719 ( -0.512 -2.739 -1.298) 3.074 1.719 ( -0.512 -2.739 1.298) 3.074 2.185 ( -4.465 1.585 -4.607) 6.609 2.185 ( -4.465 1.585 4.607) 6.609 2.419 ( 0.208 -0.354 -20.619) 20.623 2.419 ( 0.208 -0.354 20.619) 20.623 2.622 ( -1.190 -4.306 -0.682) 4.520 2.622 ( -1.190 -4.306 0.682) 4.520 2.956 ( 11.715 2.455 -4.410) 12.756 2.956 ( 11.715 2.455 4.410) 12.756 3.255 ( -4.693 0.696 -1.132) 4.878 3.255 ( -4.693 0.696 1.132) 4.878 3.448 ( 3.813 -1.228 -3.106) 5.069 3.448 ( 3.813 -1.228 3.106) 5.069 3.573 ( 2.731 -1.237 -0.655) 3.069 3.573 ( 2.731 -1.237 0.655) 3.069 3.790 ( -2.044 0.104 -2.119) 2.946 3.790 ( -2.044 0.104 2.119) 2.946 3.885 ( 1.998 0.204 -1.531) 2.526 3.885 ( 1.998 0.204 1.531) 2.526 4.125 ( -0.957 0.392 -0.626) 1.209 4.125 ( -0.957 0.392 0.626) 1.209 4.255 ( -0.857 0.170 -0.255) 0.910 4.255 ( -0.857 0.170 0.255) 0.910 4.385 ( 0.079 1.576 -1.452) 2.144 4.385 ( 0.079 1.576 1.452) 2.144 4.596 ( -2.231 1.371 -1.001) 2.804 4.596 ( -2.231 1.371 1.001) 2.804 ======================= Grid point 312 (92/129) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -0.576 0.118 -2.326) 2.399 1.348 ( -0.576 0.118 2.326) 2.399 1.488 ( -0.406 0.805 -3.281) 3.403 1.488 ( -0.406 0.805 3.281) 3.403 1.544 ( 0.901 3.419 -1.506) 3.843 1.544 ( 0.901 3.419 1.506) 3.843 1.719 ( 1.881 -3.249 -1.728) 4.133 1.719 ( 1.881 -3.249 1.728) 4.133 1.861 ( 8.255 0.964 -2.261) 8.613 1.861 ( 8.255 0.964 2.261) 8.613 2.131 ( 1.982 1.474 -6.135) 6.613 2.131 ( 1.982 1.474 6.135) 6.613 2.394 ( -3.199 -0.428 -18.634) 18.911 2.394 ( -3.199 -0.428 18.634) 18.911 2.571 ( -4.795 -2.586 -4.396) 7.000 2.571 ( -4.795 -2.586 4.396) 7.000 3.024 ( -3.465 1.384 -3.190) 4.909 3.024 ( -3.465 1.384 3.190) 4.909 3.307 ( 10.994 1.798 -2.464) 11.409 3.307 ( 10.994 1.798 2.464) 11.409 3.563 ( 5.855 -1.207 -2.607) 6.522 3.563 ( 5.855 -1.207 2.607) 6.522 3.621 ( 0.783 -0.398 -0.632) 1.082 3.621 ( 0.783 -0.398 0.632) 1.082 3.730 ( -3.911 -2.104 -0.352) 4.455 3.730 ( -3.911 -2.104 0.352) 4.455 3.917 ( 1.246 0.015 -2.958) 3.210 3.917 ( 1.246 0.015 2.958) 3.210 4.083 ( -2.789 0.912 -0.559) 2.987 4.083 ( -2.789 0.912 0.559) 2.987 4.244 ( -0.265 0.201 -0.635) 0.716 4.244 ( -0.265 0.201 0.635) 0.716 4.372 ( -0.337 1.319 -0.775) 1.566 4.372 ( -0.337 1.319 0.775) 1.566 4.559 ( -1.012 0.692 -0.535) 1.338 4.559 ( -1.012 0.692 0.535) 1.338 ======================= Grid point 314 (93/129) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 -0.000 -0.373) 0.373 1.333 ( 0.000 -0.000 0.373) 0.373 1.482 ( 0.000 -0.000 -2.122) 2.122 1.482 ( 0.000 -0.000 2.122) 2.122 1.547 ( 0.000 -0.000 -0.845) 0.845 1.547 ( 0.000 0.000 0.845) 0.845 1.720 ( 0.000 -0.000 -1.470) 1.470 1.720 ( 0.000 -0.000 1.470) 1.470 1.956 ( 0.000 -0.000 -3.170) 3.170 1.956 ( 0.000 -0.000 3.170) 3.170 2.196 ( -0.000 -0.000 -2.692) 2.692 2.196 ( 0.000 -0.000 2.692) 2.692 2.323 ( 0.000 -0.000 -8.551) 8.551 2.323 ( 0.000 -0.000 8.552) 8.552 2.528 ( 0.000 0.000 -13.396) 13.396 2.528 ( 0.000 -0.000 13.396) 13.396 2.971 ( 0.000 -0.000 -3.769) 3.769 2.971 ( 0.000 -0.000 3.769) 3.769 3.466 ( -0.000 -0.000 -1.806) 1.806 3.466 ( 0.000 -0.000 1.806) 1.806 3.569 ( -0.000 -0.000 -0.514) 0.514 3.569 ( 0.000 -0.000 0.514) 0.514 3.635 ( 0.000 -0.000 -0.774) 0.774 3.635 ( 0.000 -0.000 0.774) 0.774 3.716 ( 0.000 -0.000 -0.693) 0.693 3.716 ( 0.000 -0.000 0.693) 0.693 3.928 ( 0.000 -0.000 -3.716) 3.716 3.928 ( -0.000 -0.000 3.716) 3.716 4.042 ( 0.000 -0.000 -0.955) 0.955 4.042 ( 0.000 -0.000 0.955) 0.955 4.241 ( 0.000 0.000 -0.757) 0.757 4.241 ( 0.000 -0.000 0.757) 0.757 4.364 ( 0.000 -0.000 -0.424) 0.424 4.364 ( 0.000 -0.000 0.424) 0.424 4.548 ( 0.000 -0.000 -0.451) 0.451 4.548 ( 0.000 -0.000 0.451) 0.451 ======================= Grid point 330 (94/129) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 15.738 -0.000 -1.389) 15.799 0.847 ( 15.738 -0.000 1.389) 15.799 1.073 ( 12.553 -0.000 -2.504) 12.800 1.073 ( 12.553 -0.000 2.504) 12.800 1.361 ( 1.306 -0.000 -2.321) 2.664 1.361 ( 1.306 -0.000 2.321) 2.664 1.537 ( 6.671 -0.000 -5.310) 8.527 1.537 ( 6.671 -0.000 5.310) 8.527 1.803 ( 0.242 -0.000 -4.937) 4.943 1.803 ( 0.242 -0.000 4.937) 4.943 2.132 ( 1.334 -0.000 -3.778) 4.006 2.132 ( 1.334 -0.000 3.778) 4.006 2.373 ( 0.927 -0.000 -17.201) 17.226 2.373 ( 0.927 -0.000 17.201) 17.226 2.427 ( 5.131 -0.000 -6.096) 7.968 2.427 ( 5.131 -0.000 6.096) 7.968 2.735 ( 3.146 -0.000 -6.141) 6.900 2.735 ( 3.146 -0.000 6.141) 6.900 3.219 ( 5.130 -0.000 -0.991) 5.225 3.219 ( 5.130 -0.000 0.991) 5.225 3.417 ( 0.025 -0.000 -4.397) 4.397 3.417 ( 0.025 -0.000 4.397) 4.397 3.586 ( 0.123 -0.000 -0.682) 0.693 3.586 ( 0.123 -0.000 0.682) 0.693 3.809 ( 0.887 -0.000 -5.664) 5.733 3.809 ( 0.887 -0.000 5.664) 5.733 3.906 ( -4.676 0.000 -2.287) 5.205 3.906 ( -4.676 0.000 2.287) 5.205 4.098 ( 1.557 -0.000 -0.100) 1.560 4.098 ( 1.557 -0.000 0.100) 1.560 4.315 ( -1.735 0.000 -0.036) 1.735 4.315 ( -1.735 0.000 0.036) 1.735 4.353 ( 2.233 -0.000 -1.190) 2.530 4.353 ( 2.233 -0.000 1.190) 2.530 4.760 ( -5.076 0.000 -3.973) 6.446 4.760 ( -5.076 0.000 3.973) 6.446 ======================= Grid point 332 (95/129) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 13.401 0.098 -0.865) 13.429 1.128 ( 13.401 0.098 0.865) 13.429 1.351 ( 13.581 0.530 -1.593) 13.684 1.351 ( 13.581 0.530 1.593) 13.684 1.396 ( 5.239 1.337 -1.860) 5.718 1.396 ( 5.239 1.337 1.860) 5.718 1.579 ( -0.798 -0.719 -0.073) 1.076 1.579 ( -0.798 -0.719 0.073) 1.076 1.778 ( -4.011 -0.195 -1.374) 4.244 1.778 ( -4.011 -0.195 1.374) 4.244 2.222 ( 5.276 0.209 -6.294) 8.216 2.222 ( 5.276 0.209 6.294) 8.216 2.368 ( 0.348 -0.809 -22.442) 22.460 2.368 ( 0.348 -0.809 22.442) 22.460 2.548 ( 4.449 -0.756 -0.704) 4.567 2.548 ( 4.449 -0.756 0.704) 4.567 2.799 ( 5.708 0.795 -9.744) 11.321 2.799 ( 5.708 0.795 9.744) 11.321 3.306 ( 2.007 -0.019 -0.923) 2.209 3.306 ( 2.007 -0.019 0.923) 2.209 3.398 ( -0.217 -0.887 -3.366) 3.487 3.398 ( -0.217 -0.887 3.366) 3.487 3.560 ( -2.696 0.105 -0.152) 2.703 3.560 ( -2.696 0.105 0.152) 2.703 3.813 ( 0.162 0.445 -6.855) 6.871 3.813 ( 0.162 0.445 6.855) 6.871 3.865 ( 0.088 0.215 -0.834) 0.866 3.865 ( 0.088 0.215 0.834) 0.866 4.126 ( 1.098 0.068 -0.620) 1.262 4.126 ( 1.098 0.068 0.620) 1.262 4.280 ( -1.630 0.050 -0.226) 1.646 4.280 ( -1.630 0.050 0.226) 1.646 4.388 ( 1.296 0.212 -1.856) 2.274 4.388 ( 1.296 0.212 1.856) 2.274 4.674 ( -3.724 0.664 -2.392) 4.475 4.674 ( -3.724 0.664 2.392) 4.475 ======================= Grid point 334 (96/129) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 6.510 1.323 -1.548) 6.820 1.333 ( 6.510 1.323 1.548) 6.820 1.436 ( 3.081 -2.246 -2.817) 4.741 1.436 ( 3.081 -2.246 2.817) 4.741 1.567 ( 3.274 1.778 -0.994) 3.856 1.567 ( 3.274 1.778 0.994) 3.856 1.651 ( 4.206 2.176 -0.925) 4.825 1.651 ( 4.206 2.176 0.925) 4.825 1.701 ( 4.229 -1.267 -2.248) 4.954 1.701 ( 4.229 -1.267 2.248) 4.954 2.207 ( -4.186 2.000 -5.060) 6.865 2.207 ( -4.186 2.000 5.060) 6.865 2.409 ( 0.776 -1.224 -21.089) 21.138 2.409 ( 0.776 -1.224 21.089) 21.138 2.581 ( -1.398 -2.567 -0.154) 2.927 2.581 ( -1.398 -2.567 0.154) 2.927 2.975 ( 11.383 1.004 -5.854) 12.839 2.975 ( 11.383 1.004 5.854) 12.839 3.263 ( -4.126 0.579 -1.154) 4.324 3.263 ( -4.126 0.579 1.154) 4.324 3.438 ( 3.811 -0.614 -2.068) 4.379 3.438 ( 3.811 -0.614 2.068) 4.379 3.561 ( 2.730 -0.722 -0.741) 2.919 3.561 ( 2.730 -0.722 0.741) 2.919 3.792 ( -2.882 0.108 -3.002) 4.163 3.792 ( -2.882 0.108 3.002) 4.163 3.886 ( 1.802 -0.010 -1.763) 2.521 3.886 ( 1.802 -0.010 1.763) 2.521 4.129 ( -0.752 0.285 -0.520) 0.958 4.129 ( -0.752 0.285 0.520) 0.958 4.257 ( -0.797 0.114 -0.128) 0.815 4.257 ( -0.797 0.114 0.128) 0.815 4.398 ( 0.105 0.776 -1.699) 1.871 4.398 ( 0.105 0.776 1.699) 1.871 4.609 ( -2.579 0.882 -1.273) 3.008 4.609 ( -2.579 0.882 1.273) 3.008 ======================= Grid point 336 (97/129) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -1.883 0.519 -2.086) 2.857 1.352 ( -1.883 0.519 2.086) 2.857 1.478 ( 0.755 -1.398 -1.610) 2.262 1.478 ( 0.755 -1.398 1.610) 2.262 1.595 ( -0.508 3.822 -1.277) 4.062 1.595 ( -0.508 3.822 1.277) 4.062 1.693 ( 5.400 -0.727 -2.451) 5.974 1.693 ( 5.400 -0.727 2.451) 5.974 1.861 ( 4.933 -0.707 -0.855) 5.056 1.861 ( 4.933 -0.707 0.855) 5.056 2.155 ( 2.487 2.394 -6.279) 7.165 2.155 ( 2.487 2.394 6.279) 7.165 2.384 ( -4.138 -1.418 -13.648) 14.332 2.384 ( -4.138 -1.418 13.648) 14.332 2.541 ( -3.129 -2.314 -7.406) 8.367 2.541 ( -3.129 -2.314 7.406) 8.367 3.039 ( -3.988 1.108 -2.663) 4.922 3.039 ( -3.988 1.108 2.663) 4.922 3.328 ( 11.390 1.641 -3.091) 11.915 3.328 ( 11.390 1.641 3.091) 11.915 3.551 ( 6.436 -0.795 -2.478) 6.943 3.551 ( 6.436 -0.795 2.478) 6.943 3.617 ( 1.639 -0.342 -0.967) 1.933 3.617 ( 1.639 -0.342 0.967) 1.933 3.708 ( -5.463 -1.735 -0.478) 5.752 3.708 ( -5.463 -1.735 0.478) 5.752 3.917 ( 1.198 -0.083 -3.526) 3.725 3.917 ( 1.198 -0.083 3.526) 3.725 4.093 ( -2.597 0.768 -0.485) 2.751 4.093 ( -2.597 0.768 0.485) 2.751 4.246 ( -0.371 0.118 -0.501) 0.634 4.246 ( -0.371 0.118 0.501) 0.634 4.385 ( -0.863 0.860 -0.998) 1.575 4.385 ( -0.863 0.860 0.998) 1.575 4.567 ( -1.414 0.579 -0.638) 1.655 4.567 ( -1.414 0.579 0.638) 1.655 ======================= Grid point 338 (98/129) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.057 -1.010 -2.099) 2.330 1.327 ( 0.057 -1.010 2.099) 2.330 1.485 ( -0.893 0.549 -3.657) 3.804 1.485 ( -0.893 0.549 3.657) 3.804 1.565 ( -1.273 2.831 -0.982) 3.256 1.565 ( -1.273 2.831 0.982) 3.256 1.722 ( 1.169 0.337 -1.675) 2.070 1.722 ( 1.169 0.337 1.675) 2.070 1.938 ( -0.091 -2.886 -3.075) 4.218 1.938 ( -0.091 -2.886 3.075) 4.218 2.197 ( -2.504 -0.042 -5.043) 5.630 2.197 ( -2.504 -0.042 5.043) 5.630 2.326 ( 2.109 0.482 -7.127) 7.448 2.326 ( 2.109 0.482 7.127) 7.448 2.524 ( 0.690 -0.763 -13.756) 13.795 2.524 ( 0.690 -0.763 13.756) 13.795 2.976 ( -0.392 0.803 -3.563) 3.673 2.976 ( -0.392 0.803 3.563) 3.673 3.469 ( -3.466 0.357 -1.958) 3.997 3.469 ( -3.466 0.357 1.958) 3.997 3.570 ( 1.892 0.083 -0.551) 1.972 3.570 ( 1.892 0.083 0.551) 1.972 3.636 ( 0.224 0.043 -0.746) 0.781 3.636 ( 0.224 0.043 0.746) 0.781 3.710 ( 2.863 -0.931 -0.574) 3.065 3.710 ( 2.863 -0.931 0.574) 3.065 3.929 ( 0.098 0.112 -3.779) 3.782 3.929 ( 0.098 0.112 3.779) 3.782 4.044 ( -1.019 0.333 -0.873) 1.382 4.044 ( -1.019 0.333 0.873) 1.382 4.240 ( -0.174 -0.103 -0.761) 0.788 4.240 ( -0.174 -0.103 0.761) 0.788 4.364 ( -0.882 -0.038 -0.415) 0.976 4.364 ( -0.882 -0.038 0.415) 0.976 4.548 ( -0.374 0.044 -0.460) 0.594 4.548 ( -0.374 0.044 0.460) 0.594 ======================= Grid point 340 (99/129) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.108 -0.019 -1.714) 1.718 1.348 ( 0.108 -0.019 1.714) 1.718 1.449 ( -2.164 -4.070 -1.624) 4.887 1.449 ( -2.164 -4.070 1.624) 4.887 1.538 ( -0.410 0.941 -2.063) 2.305 1.538 ( -0.410 0.941 2.063) 2.305 1.758 ( 1.556 3.429 -2.004) 4.265 1.758 ( 1.556 3.429 2.004) 4.265 1.838 ( -10.548 -2.983 -3.774) 11.594 1.838 ( -10.548 -2.983 3.774) 11.594 2.128 ( -0.954 1.054 -5.351) 5.536 2.128 ( -0.954 1.054 5.351) 5.536 2.395 ( 2.287 -0.315 -21.292) 21.417 2.395 ( 2.287 -0.315 21.292) 21.417 2.592 ( 5.983 0.685 -2.744) 6.618 2.592 ( 5.983 0.685 2.744) 6.618 3.011 ( 2.180 -0.708 -2.939) 3.728 3.011 ( 2.180 -0.708 2.939) 3.728 3.289 ( -10.445 -1.421 -2.619) 10.862 3.289 ( -10.445 -1.421 2.619) 10.862 3.576 ( -5.090 1.102 -1.974) 5.569 3.576 ( -5.090 1.102 1.974) 5.569 3.626 ( -0.136 0.567 -0.562) 0.810 3.626 ( -0.136 0.567 0.562) 0.810 3.753 ( 2.923 1.861 -0.356) 3.483 3.753 ( 2.923 1.861 0.356) 3.483 3.916 ( -1.498 -0.221 -2.246) 2.709 3.916 ( -1.498 -0.221 2.246) 2.709 4.074 ( 2.982 -0.706 -0.646) 3.131 4.074 ( 2.982 -0.706 0.646) 3.131 4.241 ( 0.218 -0.236 -0.786) 0.849 4.241 ( 0.218 -0.236 0.786) 0.849 4.356 ( -0.408 -1.492 -0.487) 1.622 4.356 ( -0.408 -1.492 0.487) 1.622 4.552 ( 0.614 -0.587 -0.453) 0.962 4.552 ( 0.614 -0.587 0.453) 0.962 ======================= Grid point 342 (100/129) ======================= q-point: (-0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -5.914 -1.287 -2.233) 6.451 1.300 ( -5.914 -1.287 2.233) 6.451 1.418 ( -5.400 -5.403 -1.075) 7.714 1.418 ( -5.400 -5.403 1.075) 7.714 1.527 ( -1.706 0.474 -2.313) 2.912 1.527 ( -1.706 0.474 2.313) 2.912 1.610 ( -11.763 -2.517 -5.112) 13.071 1.610 ( -11.763 -2.517 5.112) 13.071 1.769 ( 3.282 5.627 -1.470) 6.679 1.769 ( 3.282 5.627 1.470) 6.679 2.176 ( 4.589 0.177 -5.151) 6.901 2.176 ( 4.589 0.177 5.151) 6.901 2.417 ( 0.124 -0.583 -21.572) 21.580 2.417 ( 0.124 -0.583 21.572) 21.580 2.670 ( 1.723 3.739 -1.156) 4.276 2.670 ( 1.723 3.739 1.156) 4.276 2.920 ( -12.073 -3.565 -2.565) 12.847 2.920 ( -12.073 -3.565 2.565) 12.847 3.248 ( 4.873 -0.490 -1.060) 5.011 3.248 ( 4.873 -0.490 1.060) 5.011 3.465 ( -4.017 1.603 -3.527) 5.581 3.465 ( -4.017 1.603 3.527) 5.581 3.589 ( -2.386 1.614 -0.366) 2.904 3.589 ( -2.386 1.614 0.366) 2.904 3.789 ( 0.921 -0.088 -1.139) 1.468 3.789 ( 0.921 -0.088 1.139) 1.468 3.880 ( -2.355 -0.617 -1.677) 2.956 3.880 ( -2.355 -0.617 1.677) 2.956 4.121 ( 1.258 -0.229 -0.762) 1.489 4.121 ( 1.258 -0.229 0.762) 1.489 4.253 ( 0.952 -0.125 -0.430) 1.052 4.253 ( 0.952 -0.125 0.430) 1.052 4.363 ( -0.113 -2.252 -1.012) 2.471 4.363 ( -0.113 -2.252 1.012) 2.471 4.580 ( 1.826 -1.330 -0.696) 2.363 4.580 ( 1.826 -1.330 0.696) 2.363 ======================= Grid point 344 (101/129) ======================= q-point: (-0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -13.352 -1.279 -0.039) 13.413 1.115 ( -13.352 -1.279 0.039) 13.413 1.315 ( -13.603 -2.256 -3.177) 14.150 1.315 ( -13.603 -2.256 3.177) 14.150 1.354 ( -4.220 -1.294 -4.820) 6.536 1.354 ( -4.220 -1.294 4.820) 6.536 1.577 ( 1.259 -1.746 -2.191) 3.072 1.577 ( 1.259 -1.746 2.191) 3.072 1.819 ( 2.817 3.758 -2.049) 5.124 1.819 ( 2.817 3.758 2.049) 5.124 2.216 ( -2.115 -0.114 -5.544) 5.935 2.216 ( -2.115 -0.114 5.544) 5.935 2.391 ( -2.670 0.222 -16.542) 16.758 2.391 ( -2.670 0.222 16.542) 16.758 2.603 ( -5.145 3.971 -4.229) 7.754 2.603 ( -5.145 3.971 4.229) 7.754 2.755 ( -5.209 -2.580 -8.116) 9.983 2.755 ( -5.209 -2.580 8.116) 9.983 3.310 ( -1.073 0.204 -1.332) 1.723 3.310 ( -1.073 0.204 1.332) 1.723 3.438 ( 1.505 1.865 -4.400) 5.010 3.438 ( 1.505 1.865 4.400) 5.010 3.560 ( 1.071 0.526 -0.358) 1.245 3.560 ( 1.071 0.526 0.358) 1.245 3.789 ( -1.068 -1.410 -4.434) 4.774 3.789 ( -1.068 -1.410 4.434) 4.774 3.847 ( -0.996 -1.423 -2.290) 2.874 3.847 ( -0.996 -1.423 2.290) 2.874 4.123 ( -0.898 -0.016 -0.848) 1.236 4.123 ( -0.898 -0.016 0.848) 1.236 4.276 ( 1.013 -0.441 -0.363) 1.163 4.276 ( 1.013 -0.441 0.363) 1.163 4.373 ( 0.171 -1.023 -1.208) 1.592 4.373 ( 0.171 -1.023 1.208) 1.592 4.638 ( 3.289 -1.994 -1.421) 4.100 4.638 ( 3.289 -1.994 1.421) 4.100 ======================= Grid point 346 (102/129) ======================= q-point: (-0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -14.650 0.172 -5.219) 15.553 0.842 ( -14.650 0.172 5.219) 15.553 1.091 ( -9.521 1.131 -2.436) 9.893 1.091 ( -9.521 1.131 2.436) 9.893 1.308 ( -2.190 -2.752 -4.182) 5.464 1.308 ( -2.190 -2.752 4.182) 5.464 1.571 ( -4.195 0.836 -1.490) 4.529 1.571 ( -4.195 0.836 1.490) 4.529 1.783 ( -5.171 -1.084 -4.149) 6.718 1.783 ( -5.171 -1.084 4.149) 6.718 2.140 ( -2.087 0.655 -4.926) 5.390 2.140 ( -2.087 0.655 4.926) 5.390 2.369 ( -0.416 -1.570 -16.362) 16.442 2.369 ( -0.416 -1.570 16.362) 16.442 2.474 ( -4.777 4.266 -7.011) 9.496 2.474 ( -4.777 4.266 7.011) 9.496 2.718 ( -1.741 -0.797 -6.402) 6.682 2.718 ( -1.741 -0.797 6.402) 6.682 3.232 ( -5.194 0.923 -1.294) 5.432 3.232 ( -5.194 0.923 1.294) 5.432 3.441 ( -1.383 1.708 -4.140) 4.688 3.441 ( -1.383 1.708 4.140) 4.688 3.574 ( -0.432 -0.900 -0.613) 1.171 3.574 ( -0.432 -0.900 0.613) 1.171 3.789 ( -0.006 -1.625 -4.743) 5.014 3.789 ( -0.006 -1.625 4.743) 5.014 3.886 ( 4.235 -1.695 -3.236) 5.593 3.886 ( 4.235 -1.695 3.236) 5.593 4.097 ( -1.593 0.031 -0.310) 1.623 4.097 ( -1.593 0.031 0.310) 1.623 4.287 ( -0.718 -1.836 -1.003) 2.212 4.287 ( -0.718 -1.836 1.003) 2.212 4.382 ( 1.098 1.844 -0.874) 2.317 4.382 ( 1.098 1.844 0.874) 2.317 4.728 ( 4.748 -2.353 -2.777) 5.983 4.728 ( 4.748 -2.353 2.777) 5.983 ======================= Grid point 348 (103/129) ======================= q-point: (-0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -7.281 3.101 -5.466) 9.618 0.609 ( -7.281 3.101 5.466) 9.618 0.918 ( -7.522 4.471 -3.736) 9.515 0.918 ( -7.522 4.471 3.736) 9.515 1.299 ( -1.100 -2.897 -1.288) 3.356 1.299 ( -1.100 -2.897 1.288) 3.356 1.407 ( -8.205 3.674 -9.038) 12.748 1.407 ( -8.205 3.674 9.038) 12.748 1.720 ( -3.346 -8.407 -4.127) 9.945 1.720 ( -3.346 -8.407 4.127) 9.945 2.150 ( 2.072 0.233 -2.630) 3.357 2.150 ( 2.072 0.233 2.630) 3.357 2.359 ( -0.843 0.997 -2.279) 2.626 2.359 ( -0.843 0.997 2.279) 2.626 2.410 ( -0.216 2.330 -18.016) 18.167 2.410 ( -0.216 2.330 18.016) 18.167 2.667 ( -2.946 1.178 -1.883) 3.690 2.667 ( -2.946 1.178 1.883) 3.690 3.137 ( -4.003 0.129 -2.114) 4.529 3.137 ( -4.003 0.129 2.114) 4.529 3.355 ( -5.728 -0.230 -2.826) 6.391 3.355 ( -5.728 -0.230 2.826) 6.391 3.588 ( 0.987 -1.345 -1.516) 2.254 3.588 ( 0.987 -1.345 1.516) 2.254 3.793 ( 0.069 0.590 -2.840) 2.902 3.793 ( 0.069 0.590 2.840) 2.902 3.986 ( 4.126 -1.604 -3.284) 5.512 3.986 ( 4.126 -1.604 3.284) 5.512 4.070 ( -1.264 -0.434 -0.333) 1.377 4.070 ( -1.264 -0.434 0.333) 1.377 4.272 ( -1.759 -2.211 -0.600) 2.888 4.272 ( -1.759 -2.211 0.600) 2.888 4.392 ( 1.298 3.500 -0.945) 3.850 4.392 ( 1.298 3.500 0.945) 3.850 4.835 ( 4.499 -2.578 -5.335) 7.440 4.835 ( 4.499 -2.578 5.335) 7.440 ======================= Grid point 350 (104/129) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 4.683 -10.060) 11.097 0.533 ( 0.000 4.683 10.060) 11.097 0.796 ( 0.000 3.793 -13.714) 14.229 0.796 ( 0.000 3.793 13.714) 14.229 1.265 ( 0.000 2.427 -14.319) 14.523 1.265 ( 0.000 2.427 14.319) 14.523 1.334 ( -0.000 -0.553 -2.042) 2.116 1.334 ( -0.000 -0.553 2.042) 2.116 1.751 ( -0.000 -10.879 -4.499) 11.773 1.751 ( -0.000 -10.879 4.499) 11.773 2.169 ( 0.000 1.701 -8.873) 9.035 2.169 ( 0.000 1.701 8.873) 9.035 2.363 ( -0.000 -1.043 -4.148) 4.277 2.363 ( -0.000 -1.043 4.148) 4.277 2.378 ( 0.000 5.186 -13.154) 14.140 2.378 ( 0.000 5.186 13.154) 14.140 2.629 ( 0.000 0.492 -1.906) 1.969 2.629 ( 0.000 0.492 1.906) 1.969 3.094 ( -0.000 -0.298 -2.003) 2.026 3.094 ( -0.000 -0.298 2.003) 2.026 3.292 ( -0.000 -0.491 -0.203) 0.531 3.292 ( -0.000 -0.491 0.203) 0.531 3.609 ( -0.000 -1.601 -1.756) 2.376 3.609 ( -0.000 -1.601 1.756) 2.376 3.786 ( 0.000 1.531 -2.006) 2.523 3.786 ( 0.000 1.531 2.006) 2.523 4.037 ( 0.000 0.178 -0.583) 0.609 4.037 ( 0.000 0.178 0.583) 0.609 4.059 ( -0.000 -1.957 -2.856) 3.462 4.059 ( -0.000 -1.957 2.856) 3.462 4.262 ( -0.000 -1.803 -0.197) 1.814 4.262 ( -0.000 -1.803 0.197) 1.814 4.386 ( 0.000 3.243 -0.869) 3.358 4.386 ( 0.000 3.243 0.869) 3.358 4.899 ( -0.000 -2.259 -7.807) 8.127 4.899 ( -0.000 -2.259 7.807) 8.127 ======================= Grid point 356 (105/129) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 7.344 -0.000 -0.663) 7.373 1.342 ( 7.344 -0.000 0.663) 7.373 1.421 ( 1.945 -0.000 -1.120) 2.245 1.421 ( 1.945 -0.000 1.120) 2.245 1.574 ( 2.281 -0.000 -2.410) 3.318 1.574 ( 2.281 -0.000 2.410) 3.318 1.679 ( -4.139 0.000 -0.262) 4.148 1.679 ( -4.139 0.000 0.262) 4.148 1.681 ( 13.763 -0.000 -0.330) 13.767 1.681 ( 13.763 -0.000 0.330) 13.767 2.221 ( -4.086 0.000 -6.768) 7.906 2.221 ( -4.086 0.000 6.768) 7.906 2.400 ( 1.099 -0.000 -22.335) 22.362 2.400 ( 1.099 -0.000 22.335) 22.362 2.566 ( -1.578 0.000 -0.486) 1.651 2.566 ( -1.578 0.000 0.486) 1.651 2.980 ( 11.210 -0.000 -6.416) 12.916 2.980 ( 11.210 -0.000 6.416) 12.916 3.266 ( -3.833 0.000 -1.145) 4.000 3.266 ( -3.833 0.000 1.145) 4.000 3.434 ( 3.877 -0.000 -1.143) 4.042 3.434 ( 3.877 -0.000 1.143) 4.042 3.557 ( 2.664 -0.000 -0.671) 2.748 3.557 ( 2.664 -0.000 0.671) 2.748 3.792 ( -3.205 0.000 -3.376) 4.655 3.792 ( -3.205 0.000 3.376) 4.655 3.885 ( 1.755 -0.000 -1.949) 2.623 3.885 ( 1.755 -0.000 1.949) 2.623 4.131 ( -0.679 0.000 -0.486) 0.835 4.131 ( -0.679 0.000 0.486) 0.835 4.257 ( -0.778 0.000 -0.061) 0.780 4.257 ( -0.778 0.000 0.061) 0.780 4.403 ( 0.122 -0.000 -1.772) 1.777 4.403 ( 0.122 -0.000 1.772) 1.777 4.615 ( -2.715 0.000 -1.384) 3.047 4.615 ( -2.715 0.000 1.384) 3.047 ======================= Grid point 358 (106/129) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -3.000 0.301 -1.979) 3.607 1.357 ( -3.000 0.301 1.979) 3.607 1.466 ( 2.083 -0.596 -0.519) 2.228 1.466 ( 2.083 -0.596 0.519) 2.228 1.615 ( -0.008 0.192 -1.175) 1.190 1.615 ( -0.008 0.192 1.175) 1.190 1.704 ( 6.694 1.511 -1.814) 7.099 1.704 ( 6.694 1.511 1.814) 7.099 1.851 ( 2.395 -0.745 -1.893) 3.142 1.851 ( 2.395 -0.745 1.893) 3.142 2.177 ( 2.063 1.154 -5.932) 6.385 2.177 ( 2.063 1.154 5.932) 6.385 2.368 ( -4.401 -1.000 -9.931) 10.908 2.368 ( -4.401 -1.000 9.931) 10.908 2.524 ( -2.036 -0.767 -10.387) 10.613 2.524 ( -2.036 -0.767 10.387) 10.613 3.047 ( -3.979 0.386 -2.003) 4.472 3.047 ( -3.979 0.386 2.003) 4.472 3.342 ( 11.617 0.684 -3.940) 12.286 3.342 ( 11.617 0.684 3.940) 12.286 3.545 ( 6.767 -0.238 -1.275) 6.890 3.545 ( 6.767 -0.238 1.275) 6.890 3.613 ( 2.350 -0.175 -0.780) 2.483 3.613 ( 2.350 -0.175 0.780) 2.483 3.693 ( -6.804 -0.680 -0.488) 6.855 3.693 ( -6.804 -0.680 0.488) 6.855 3.916 ( 1.215 -0.045 -3.828) 4.017 3.916 ( 1.215 -0.045 3.828) 4.017 4.099 ( -2.469 0.299 -0.458) 2.529 4.099 ( -2.469 0.299 0.458) 2.529 4.246 ( -0.456 0.036 -0.421) 0.622 4.246 ( -0.456 0.036 0.421) 0.622 4.392 ( -1.123 0.293 -1.110) 1.606 4.392 ( -1.123 0.293 1.110) 1.606 4.572 ( -1.669 0.228 -0.711) 1.829 4.572 ( -1.669 0.228 0.711) 1.829 ======================= Grid point 360 (107/129) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.549 -0.843 -2.131) 2.357 1.315 ( -0.549 -0.843 2.131) 2.357 1.493 ( 0.020 0.613 -2.759) 2.827 1.493 ( 0.020 0.613 2.759) 2.827 1.601 ( -2.661 2.937 -0.817) 4.046 1.601 ( -2.661 2.937 0.817) 4.046 1.728 ( 1.147 0.516 -2.777) 3.049 1.728 ( 1.147 0.516 2.777) 3.049 1.900 ( -0.313 -3.200 -3.285) 4.597 1.900 ( -0.313 -3.200 3.285) 4.597 2.194 ( -2.679 -0.368 -8.074) 8.515 2.194 ( -2.679 -0.368 8.074) 8.515 2.333 ( 2.817 0.603 -3.910) 4.857 2.333 ( 2.817 0.603 3.910) 4.857 2.514 ( 0.815 -0.722 -14.650) 14.691 2.514 ( 0.815 -0.722 14.650) 14.691 2.986 ( -0.530 0.762 -3.142) 3.276 2.986 ( -0.530 0.762 3.142) 3.276 3.473 ( -6.358 0.391 -2.259) 6.759 3.473 ( -6.358 0.391 2.259) 6.759 3.571 ( 3.455 0.099 -0.459) 3.486 3.571 ( 3.455 0.099 0.459) 3.486 3.636 ( 0.239 0.064 -0.676) 0.720 3.636 ( 0.239 0.064 0.676) 0.720 3.698 ( 5.157 -0.982 -0.278) 5.257 3.698 ( 5.157 -0.982 0.278) 5.257 3.930 ( 0.246 0.098 -3.892) 3.901 3.930 ( 0.246 0.098 3.892) 3.901 4.048 ( -1.733 0.332 -0.717) 1.904 4.048 ( -1.733 0.332 0.717) 1.904 4.239 ( -0.303 -0.106 -0.769) 0.833 4.239 ( -0.303 -0.106 0.769) 0.833 4.364 ( -1.524 -0.038 -0.396) 1.575 4.364 ( -1.524 -0.038 0.396) 1.575 4.549 ( -0.650 0.044 -0.477) 0.807 4.549 ( -0.650 0.044 0.477) 0.807 ======================= Grid point 362 (108/129) ======================= q-point: (-0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.986 -1.683 -1.709) 2.593 1.339 ( 0.986 -1.683 1.709) 2.593 1.424 ( -5.734 -0.051 -2.337) 6.192 1.424 ( -5.734 -0.051 2.337) 6.192 1.546 ( -1.183 0.089 -2.906) 3.139 1.546 ( -1.183 0.089 2.906) 3.139 1.788 ( -0.020 0.352 -2.919) 2.941 1.788 ( -0.020 0.352 2.919) 2.941 1.804 ( -6.311 -1.099 -4.048) 7.578 1.804 ( -6.311 -1.099 4.048) 7.578 2.151 ( 0.089 2.678 -4.798) 5.496 2.151 ( 0.089 2.678 4.798) 5.496 2.389 ( 1.602 -0.605 -21.469) 21.537 2.389 ( 1.602 -0.605 21.469) 21.537 2.586 ( 6.118 -1.359 -1.853) 6.536 2.586 ( 6.118 -1.359 1.853) 6.536 3.009 ( 0.827 0.224 -2.053) 2.224 3.009 ( 0.827 0.224 2.053) 2.224 3.276 ( -9.886 -0.870 -2.940) 10.350 3.276 ( -9.886 -0.870 2.940) 10.350 3.586 ( -4.339 0.586 -1.157) 4.528 3.586 ( -4.339 0.586 1.157) 4.528 3.634 ( 0.301 0.678 -0.931) 1.190 3.634 ( 0.301 0.678 0.931) 1.190 3.771 ( 2.621 1.237 -0.510) 2.943 3.771 ( 2.621 1.237 0.510) 2.943 3.913 ( -2.024 -0.332 -1.629) 2.619 3.913 ( -2.024 -0.332 1.629) 2.619 4.068 ( 3.147 -0.352 -0.605) 3.224 4.068 ( 3.147 -0.352 0.605) 3.224 4.239 ( 0.262 -0.185 -0.921) 0.976 4.239 ( 0.262 -0.185 0.921) 0.976 4.340 ( -1.203 -1.212 -0.237) 1.724 4.340 ( -1.203 -1.212 0.237) 1.724 4.546 ( 0.319 -0.369 -0.409) 0.637 4.546 ( 0.319 -0.369 0.409) 0.637 ======================= Grid point 364 (109/129) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -7.783 -1.515 -2.124) 8.208 1.285 ( -7.783 -1.515 2.124) 8.208 1.358 ( -3.023 -4.317 -2.637) 5.893 1.358 ( -3.023 -4.317 2.637) 5.893 1.523 ( -3.392 -1.647 -3.055) 4.853 1.523 ( -3.392 -1.647 3.055) 4.853 1.588 ( -10.725 -0.907 -4.933) 11.840 1.588 ( -10.725 -0.907 4.933) 11.840 1.836 ( 3.636 5.606 -2.415) 7.105 1.836 ( 3.636 5.606 2.415) 7.105 2.191 ( 4.401 2.417 -5.158) 7.199 2.191 ( 4.401 2.417 5.158) 7.199 2.407 ( 0.148 -1.102 -23.002) 23.028 2.407 ( 0.148 -1.102 23.002) 23.028 2.697 ( 3.058 0.555 -2.671) 4.097 2.697 ( 3.058 0.555 2.671) 4.097 2.883 ( -12.548 -2.513 -1.875) 12.934 2.883 ( -12.548 -2.513 1.875) 12.934 3.244 ( 4.513 -0.228 -1.035) 4.636 3.244 ( 4.513 -0.228 1.035) 4.636 3.482 ( -4.297 1.358 -3.446) 5.673 3.482 ( -4.297 1.358 3.446) 5.673 3.609 ( -1.627 1.928 -0.574) 2.587 3.609 ( -1.627 1.928 0.574) 2.587 3.787 ( -0.406 -0.263 -0.330) 0.586 3.787 ( -0.406 -0.263 0.330) 0.586 3.871 ( -2.672 -0.887 -1.982) 3.443 3.871 ( -2.672 -0.887 1.982) 3.443 4.121 ( 1.580 0.076 -0.805) 1.775 4.121 ( 1.580 0.076 0.805) 1.775 4.253 ( 1.072 0.042 -0.644) 1.252 4.253 ( 1.072 0.042 0.644) 1.252 4.335 ( -0.264 -2.458 -0.526) 2.527 4.335 ( -0.264 -2.458 0.526) 2.527 4.567 ( 1.508 -0.944 -0.448) 1.835 4.567 ( 1.508 -0.944 0.448) 1.835 ======================= Grid point 366 (110/129) ======================= q-point: (-0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -12.290 -1.698 -1.065) 12.452 1.097 ( -12.290 -1.698 1.065) 12.452 1.290 ( -11.601 -2.137 -3.492) 12.302 1.290 ( -11.601 -2.137 3.492) 12.302 1.344 ( -4.363 -0.409 -3.861) 5.840 1.344 ( -4.363 -0.409 3.861) 5.840 1.552 ( 0.643 -2.281 -2.451) 3.409 1.552 ( 0.643 -2.281 2.451) 3.409 1.867 ( 1.126 4.439 -1.509) 4.822 1.867 ( 1.126 4.439 1.509) 4.822 2.215 ( -2.382 -0.050 -5.088) 5.618 2.215 ( -2.382 -0.050 5.088) 5.618 2.387 ( -3.030 -0.656 -17.885) 18.152 2.387 ( -3.030 -0.656 17.885) 18.152 2.650 ( -5.395 3.787 -5.147) 8.363 2.650 ( -5.395 3.787 5.147) 8.363 2.728 ( -3.385 -1.873 -6.659) 7.702 2.728 ( -3.385 -1.873 6.659) 7.702 3.310 ( -0.441 -0.309 -1.578) 1.667 3.310 ( -0.441 -0.309 1.578) 1.667 3.454 ( 2.054 0.841 -4.915) 5.393 3.454 ( 2.054 0.841 4.915) 5.393 3.574 ( -0.205 2.032 -0.534) 2.111 3.574 ( -0.205 2.032 0.534) 2.111 3.772 ( -1.740 -1.620 -2.953) 3.791 3.772 ( -1.740 -1.620 2.953) 3.791 3.828 ( -1.586 -1.793 -2.487) 3.452 3.828 ( -1.586 -1.793 2.487) 3.452 4.124 ( -0.793 0.209 -0.889) 1.209 4.124 ( -0.793 0.209 0.889) 1.209 4.269 ( 0.116 -0.801 -0.435) 0.919 4.269 ( 0.116 -0.801 0.435) 0.919 4.361 ( 1.734 -1.095 -0.576) 2.130 4.361 ( 1.734 -1.095 0.576) 2.130 4.617 ( 3.025 -1.623 -0.889) 3.546 4.617 ( 3.025 -1.623 0.889) 3.546 ======================= Grid point 368 (111/129) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -12.516 1.820 -5.958) 13.981 0.853 ( -12.516 1.820 5.958) 13.981 1.096 ( -7.481 -0.585 -2.044) 7.777 1.096 ( -7.481 -0.585 2.044) 7.777 1.292 ( -2.562 0.262 -5.207) 5.809 1.292 ( -2.562 0.262 5.207) 5.809 1.565 ( -2.229 -1.772 -1.942) 3.447 1.565 ( -2.229 -1.772 1.942) 3.447 1.773 ( -9.266 -0.635 -2.536) 9.628 1.773 ( -9.266 -0.635 2.536) 9.628 2.145 ( -2.407 -0.032 -4.487) 5.092 2.145 ( -2.407 -0.032 4.487) 5.092 2.349 ( -1.200 -1.415 -16.674) 16.777 2.349 ( -1.200 -1.415 16.674) 16.777 2.522 ( -4.902 3.749 -9.884) 11.652 2.522 ( -4.902 3.749 9.884) 11.652 2.716 ( 0.148 0.720 -6.973) 7.011 2.716 ( 0.148 0.720 6.973) 7.011 3.242 ( -5.141 0.763 -1.449) 5.395 3.242 ( -5.141 0.763 1.449) 5.395 3.460 ( -2.720 1.463 -4.210) 5.221 3.460 ( -2.720 1.463 4.210) 5.221 3.564 ( -0.725 -0.670 -0.518) 1.115 3.564 ( -0.725 -0.670 0.518) 1.115 3.768 ( 0.935 -1.938 -3.833) 4.396 3.768 ( 0.935 -1.938 3.833) 4.396 3.864 ( 3.770 -2.150 -3.599) 5.638 3.864 ( 3.770 -2.150 3.599) 5.638 4.098 ( -1.616 0.178 -0.431) 1.682 4.098 ( -1.616 0.178 0.431) 1.682 4.265 ( -1.279 -1.987 -1.069) 2.593 4.265 ( -1.279 -1.987 1.069) 2.593 4.403 ( 2.646 1.754 -0.759) 3.264 4.403 ( 2.646 1.754 0.759) 3.264 4.701 ( 4.461 -2.309 -1.949) 5.388 4.701 ( 4.461 -2.309 1.949) 5.388 ======================= Grid point 370 (112/129) ======================= q-point: (-0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -4.222 5.484 -5.103) 8.599 0.659 ( -4.222 5.484 5.103) 8.599 0.974 ( -5.766 4.937 -1.931) 7.833 0.974 ( -5.766 4.937 1.931) 7.833 1.265 ( -0.132 -2.734 -3.515) 4.455 1.265 ( -0.132 -2.734 3.515) 4.455 1.445 ( -8.275 2.454 -6.422) 10.758 1.445 ( -8.275 2.454 6.422) 10.758 1.628 ( -6.715 -6.996 -3.284) 10.238 1.628 ( -6.715 -6.996 3.284) 10.238 2.149 ( 2.103 -0.358 -3.741) 4.306 2.149 ( 2.103 -0.358 3.741) 4.306 2.346 ( -0.690 -2.159 -6.879) 7.243 2.346 ( -0.690 -2.159 6.879) 7.243 2.440 ( -1.771 1.729 -15.815) 16.007 2.440 ( -1.771 1.729 15.815) 16.007 2.697 ( -0.719 4.070 -2.307) 4.733 2.697 ( -0.719 4.070 2.307) 4.733 3.139 ( -4.680 0.220 -2.145) 5.153 3.139 ( -4.680 0.220 2.145) 5.153 3.351 ( -6.436 -0.514 -2.256) 6.839 3.351 ( -6.436 -0.514 2.256) 6.839 3.572 ( 0.601 -1.217 -1.366) 1.926 3.572 ( 0.601 -1.217 1.366) 1.926 3.800 ( 1.354 0.492 -3.118) 3.435 3.800 ( 1.354 0.492 3.118) 3.435 3.960 ( 3.940 -2.794 -4.284) 6.456 3.960 ( 3.940 -2.794 4.284) 6.456 4.067 ( -1.630 -0.142 -0.265) 1.657 4.067 ( -1.630 -0.142 0.265) 1.657 4.248 ( -1.471 -1.951 -0.844) 2.585 4.248 ( -1.471 -1.951 0.844) 2.585 4.433 ( 1.891 3.635 -1.127) 4.250 4.433 ( 1.891 3.635 1.127) 4.250 4.802 ( 4.090 -3.046 -3.832) 6.378 4.802 ( 4.090 -3.046 3.832) 6.378 ======================= Grid point 372 (113/129) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 7.980 -6.616) 10.365 0.607 ( 0.000 7.980 6.616) 10.365 0.853 ( 0.000 5.748 -10.475) 11.949 0.853 ( 0.000 5.748 10.475) 11.949 1.296 ( 0.000 2.247 -10.835) 11.066 1.296 ( 0.000 2.247 10.835) 11.066 1.327 ( -0.000 -0.386 -3.364) 3.387 1.327 ( -0.000 -0.386 3.364) 3.387 1.615 ( -0.000 -11.558 -3.803) 12.167 1.615 ( -0.000 -11.558 3.803) 12.167 2.181 ( 0.000 0.353 -1.678) 1.715 2.181 ( 0.000 0.353 1.678) 1.715 2.345 ( -0.000 -2.031 -3.863) 4.365 2.345 ( -0.000 -2.031 3.863) 4.365 2.424 ( 0.000 1.664 -17.934) 18.011 2.424 ( 0.000 1.664 17.934) 18.011 2.657 ( 0.000 4.946 -0.903) 5.028 2.657 ( 0.000 4.946 0.903) 5.028 3.089 ( -0.000 -0.523 -2.165) 2.228 3.089 ( -0.000 -0.523 2.165) 2.228 3.284 ( -0.000 -0.827 -0.329) 0.890 3.284 ( -0.000 -0.827 0.329) 0.890 3.588 ( -0.000 -1.766 -1.723) 2.467 3.588 ( -0.000 -1.766 1.723) 2.467 3.806 ( 0.000 1.778 -2.567) 3.123 3.806 ( 0.000 1.778 2.567) 3.123 4.028 ( -0.000 -3.445 -3.918) 5.217 4.028 ( -0.000 -3.445 3.918) 5.217 4.040 ( 0.000 0.305 -0.527) 0.609 4.040 ( 0.000 0.305 0.527) 0.609 4.241 ( -0.000 -1.718 -0.416) 1.768 4.241 ( -0.000 -1.718 0.416) 1.768 4.429 ( 0.000 4.136 -1.208) 4.309 4.429 ( 0.000 4.136 1.208) 4.309 4.866 ( -0.000 -3.397 -5.836) 6.752 4.866 ( -0.000 -3.397 5.836) 6.752 ======================= Grid point 382 (114/129) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.897 0.000 -1.685) 1.909 1.310 ( -0.897 0.000 1.685) 1.909 1.497 ( 0.573 -0.000 -1.237) 1.363 1.497 ( 0.573 -0.000 1.237) 1.363 1.620 ( -2.785 0.000 -0.814) 2.901 1.620 ( -2.785 0.000 0.814) 2.901 1.731 ( 0.273 -0.000 -3.673) 3.683 1.731 ( 0.273 -0.000 3.673) 3.683 1.879 ( -0.159 0.000 -3.598) 3.601 1.879 ( -0.159 0.000 3.598) 3.601 2.191 ( -2.242 0.000 -9.317) 9.583 2.191 ( -2.242 0.000 9.317) 9.583 2.337 ( 2.823 -0.000 -1.236) 3.082 2.337 ( 2.823 -0.000 1.236) 3.082 2.510 ( 0.728 -0.000 -15.187) 15.204 2.510 ( 0.728 -0.000 15.187) 15.204 2.991 ( -0.533 0.000 -2.926) 2.974 2.991 ( -0.533 0.000 2.926) 2.974 3.476 ( -7.576 0.000 -2.407) 7.949 3.476 ( -7.576 0.000 2.407) 7.949 3.572 ( 4.107 -0.000 -0.199) 4.112 3.572 ( 4.107 -0.000 0.199) 4.112 3.637 ( 0.140 -0.000 -0.625) 0.640 3.637 ( 0.140 -0.000 0.625) 0.640 3.692 ( 6.139 -0.000 -0.076) 6.140 3.692 ( 6.139 -0.000 0.076) 6.140 3.931 ( 0.322 -0.000 -3.942) 3.956 3.931 ( 0.322 -0.000 3.942) 3.956 4.050 ( -1.982 0.000 -0.644) 2.084 4.050 ( -1.982 0.000 0.644) 2.084 4.238 ( -0.350 0.000 -0.772) 0.847 4.238 ( -0.350 0.000 0.772) 0.847 4.363 ( -1.757 0.000 -0.386) 1.799 4.363 ( -1.757 0.000 0.386) 1.799 4.549 ( -0.752 0.000 -0.486) 0.895 4.549 ( -0.752 0.000 0.486) 0.895 ======================= Grid point 384 (115/129) ======================= q-point: (-0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.790 -1.021 -1.551) 2.018 1.321 ( 0.790 -1.021 1.551) 2.018 1.435 ( -7.259 1.035 -2.368) 7.705 1.435 ( -7.259 1.035 2.368) 7.705 1.541 ( -2.381 -0.537 -3.712) 4.443 1.541 ( -2.381 -0.537 3.712) 4.443 1.769 ( -8.266 -1.263 -2.143) 8.632 1.769 ( -8.266 -1.263 2.143) 8.632 1.816 ( 4.337 0.847 -3.775) 5.812 1.816 ( 4.337 0.847 3.775) 5.812 2.178 ( 1.243 1.531 -5.044) 5.416 2.178 ( 1.243 1.531 5.044) 5.416 2.383 ( 1.102 -0.370 -20.118) 20.152 2.383 ( 1.102 -0.370 20.118) 20.152 2.570 ( 5.579 -1.008 -0.727) 5.715 2.570 ( 5.579 -1.008 0.727) 5.715 3.012 ( 0.097 0.261 -1.313) 1.343 3.012 ( 0.097 0.261 1.313) 1.343 3.269 ( -9.532 -0.290 -3.103) 10.029 3.269 ( -9.532 -0.290 3.103) 10.029 3.590 ( -3.905 0.153 -0.688) 3.968 3.590 ( -3.905 0.153 0.688) 3.968 3.640 ( 0.577 0.320 -1.007) 1.204 3.640 ( 0.577 0.320 1.007) 1.204 3.781 ( 2.708 0.429 -0.627) 2.812 3.781 ( 2.708 0.429 0.627) 2.812 3.910 ( -2.547 -0.163 -1.323) 2.875 3.910 ( -2.547 -0.163 1.323) 2.875 4.065 ( 3.254 -0.089 -0.377) 3.277 4.065 ( 3.254 -0.089 0.377) 3.277 4.237 ( 0.340 -0.068 -1.006) 1.064 4.237 ( 0.340 -0.068 1.006) 1.064 4.330 ( -1.746 -0.472 -0.104) 1.811 4.330 ( -1.746 -0.472 0.104) 1.811 4.544 ( 0.168 -0.124 -0.396) 0.447 4.544 ( 0.168 -0.124 0.396) 0.447 ======================= Grid point 386 (116/129) ======================= q-point: (-0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -9.592 -1.863 -1.174) 9.841 1.265 ( -9.592 -1.863 1.174) 9.841 1.328 ( -1.579 -1.225 -3.762) 4.259 1.328 ( -1.579 -1.225 3.762) 4.259 1.498 ( -4.903 -2.103 -4.199) 6.789 1.498 ( -4.903 -2.103 4.199) 6.789 1.586 ( -8.625 0.182 -3.422) 9.281 1.586 ( -8.625 0.182 3.422) 9.281 1.887 ( 3.711 3.112 -3.726) 6.110 1.887 ( 3.711 3.112 3.726) 6.110 2.227 ( 4.149 3.386 -5.243) 7.494 2.227 ( 4.149 3.386 5.243) 7.494 2.393 ( -0.082 -1.258 -24.520) 24.552 2.393 ( -0.082 -1.258 24.520) 24.552 2.684 ( 3.376 -2.077 -4.068) 5.679 2.684 ( 3.376 -2.077 4.068) 5.679 2.868 ( -11.960 -0.337 -3.240) 12.396 2.868 ( -11.960 -0.337 3.240) 12.396 3.243 ( 4.045 -0.047 -1.098) 4.192 3.243 ( 4.045 -0.047 1.098) 4.192 3.494 ( -4.515 0.675 -3.194) 5.572 3.494 ( -4.515 0.675 3.194) 5.572 3.631 ( -0.637 1.607 -0.730) 1.877 3.631 ( -0.637 1.607 0.730) 1.877 3.783 ( -1.896 -0.467 -0.276) 1.972 3.783 ( -1.896 -0.467 0.276) 1.972 3.862 ( -2.696 -0.627 -2.168) 3.516 3.862 ( -2.696 -0.627 2.168) 3.516 4.123 ( 1.839 0.205 -0.624) 1.953 4.123 ( 1.839 0.205 0.624) 1.953 4.254 ( 1.240 0.241 -0.831) 1.512 4.254 ( 1.240 0.241 0.831) 1.512 4.310 ( -0.539 -1.817 -0.409) 1.938 4.310 ( -0.539 -1.817 0.409) 1.938 4.559 ( 1.332 -0.467 -0.288) 1.440 4.559 ( 1.332 -0.467 0.288) 1.440 ======================= Grid point 388 (117/129) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -10.381 -1.337 -1.559) 10.582 1.079 ( -10.381 -1.337 1.559) 10.582 1.268 ( -10.704 -1.664 -3.929) 11.523 1.268 ( -10.704 -1.664 3.929) 11.523 1.343 ( -3.254 0.100 -1.474) 3.573 1.343 ( -3.254 0.100 1.474) 3.573 1.529 ( -0.579 -1.676 -1.562) 2.363 1.529 ( -0.579 -1.676 1.562) 2.363 1.914 ( -0.359 3.606 -0.602) 3.674 1.914 ( -0.359 3.606 0.602) 3.674 2.213 ( -5.336 -0.394 -3.026) 6.147 2.213 ( -5.336 -0.394 3.026) 6.147 2.380 ( -2.037 -0.509 -21.897) 21.997 2.380 ( -2.037 -0.509 21.897) 21.997 2.676 ( -3.809 0.378 -5.699) 6.865 2.676 ( -3.809 0.378 5.699) 6.865 2.722 ( -2.210 1.160 -3.438) 4.248 2.722 ( -2.210 1.160 3.438) 4.248 3.303 ( -0.009 -0.706 -1.712) 1.852 3.303 ( -0.009 -0.706 1.712) 1.852 3.459 ( 1.727 0.117 -5.071) 5.359 3.459 ( 1.727 0.117 5.071) 5.359 3.604 ( -0.839 3.016 -0.619) 3.191 3.604 ( -0.839 3.016 0.619) 3.191 3.751 ( -2.093 -2.071 -1.373) 3.248 3.751 ( -2.093 -2.071 1.373) 3.248 3.809 ( -2.229 -1.387 -1.898) 3.239 3.809 ( -2.229 -1.387 1.898) 3.239 4.128 ( -0.755 0.354 -0.785) 1.145 4.128 ( -0.755 0.354 0.785) 1.145 4.258 ( -0.896 -0.968 -0.466) 1.399 4.258 ( -0.896 -0.968 0.466) 1.399 4.350 ( 3.365 -0.752 -0.535) 3.489 4.350 ( 3.365 -0.752 0.535) 3.489 4.602 ( 2.834 -0.961 -0.529) 3.039 4.602 ( 2.834 -0.961 0.529) 3.039 ======================= Grid point 390 (118/129) ======================= q-point: (-0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -9.676 3.261 -4.920) 11.334 0.883 ( -9.676 3.261 4.920) 11.334 1.079 ( -6.699 -2.122 -1.336) 7.153 1.079 ( -6.699 -2.122 1.336) 7.153 1.312 ( -1.569 2.920 -4.363) 5.480 1.312 ( -1.569 2.920 4.363) 5.480 1.534 ( -1.570 -3.382 -2.859) 4.698 1.534 ( -1.570 -3.382 2.859) 4.698 1.767 ( -12.725 -0.520 -4.056) 13.365 1.767 ( -12.725 -0.520 4.056) 13.365 2.134 ( -2.058 -1.917 -3.867) 4.781 2.134 ( -2.058 -1.917 3.867) 4.781 2.344 ( -1.574 0.497 -18.698) 18.771 2.344 ( -1.574 0.497 18.698) 18.771 2.554 ( -6.490 1.897 -9.142) 11.371 2.554 ( -6.490 1.897 9.142) 11.371 2.734 ( 2.196 2.197 -7.231) 7.870 2.734 ( 2.196 2.197 7.231) 7.870 3.248 ( -4.907 0.206 -1.707) 5.199 3.248 ( -4.907 0.206 1.707) 5.199 3.472 ( -3.769 0.607 -4.710) 6.062 3.472 ( -3.769 0.607 4.710) 6.062 3.562 ( -1.247 0.264 -0.350) 1.322 3.562 ( -1.247 0.264 0.350) 1.322 3.746 ( 1.744 -1.942 -2.888) 3.892 3.746 ( 1.744 -1.942 2.888) 3.892 3.839 ( 3.422 -1.971 -3.485) 5.267 3.839 ( 3.422 -1.971 3.485) 5.267 4.101 ( -1.664 0.286 -0.440) 1.745 4.101 ( -1.664 0.286 0.440) 1.745 4.243 ( -1.416 -1.781 -0.988) 2.480 4.243 ( -1.416 -1.781 0.988) 2.480 4.421 ( 3.916 1.349 -0.721) 4.204 4.421 ( 3.916 1.349 0.721) 4.204 4.678 ( 4.170 -1.670 -1.523) 4.743 4.678 ( 4.170 -1.670 1.523) 4.743 ======================= Grid point 392 (119/129) ======================= q-point: (-0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -1.792 6.556 -2.585) 7.271 0.729 ( -1.792 6.556 2.585) 7.271 1.018 ( -2.779 2.424 -0.616) 3.738 1.018 ( -2.779 2.424 0.616) 3.738 1.247 ( -2.354 -0.133 -3.405) 4.142 1.247 ( -2.354 -0.133 3.405) 4.142 1.449 ( -8.085 -1.805 -5.173) 9.767 1.449 ( -8.085 -1.805 5.173) 9.767 1.574 ( -6.982 -2.392 -4.510) 8.649 1.574 ( -6.982 -2.392 4.510) 8.649 2.142 ( 1.832 -1.039 -6.760) 7.080 2.142 ( 1.832 -1.039 6.760) 7.080 2.323 ( -1.050 -1.591 -9.786) 9.970 2.323 ( -1.050 -1.591 9.786) 9.970 2.444 ( -4.277 -0.875 -15.498) 16.101 2.444 ( -4.276 -0.875 15.498) 16.101 2.752 ( 1.736 5.091 -3.782) 6.575 2.752 ( 1.736 5.091 3.782) 6.575 3.142 ( -5.348 0.206 -2.112) 5.754 3.142 ( -5.348 0.206 2.112) 5.754 3.343 ( -6.998 -0.709 -1.714) 7.240 3.343 ( -6.998 -0.709 1.714) 7.240 3.563 ( 0.528 -0.266 -1.096) 1.246 3.563 ( 0.528 -0.266 1.096) 1.246 3.802 ( 2.420 -0.138 -3.699) 4.422 3.802 ( 2.420 -0.138 3.699) 4.422 3.925 ( 3.349 -3.142 -4.899) 6.714 3.925 ( 3.349 -3.142 4.899) 6.714 4.067 ( -1.701 0.118 -0.126) 1.710 4.067 ( -1.701 0.118 0.126) 1.710 4.227 ( -1.097 -1.576 -1.039) 2.183 4.227 ( -1.097 -1.576 1.039) 2.183 4.472 ( 2.571 3.211 -1.156) 4.273 4.472 ( 2.571 3.211 1.156) 4.273 4.769 ( 3.683 -2.642 -2.816) 5.336 4.769 ( 3.683 -2.642 2.816) 5.336 ======================= Grid point 394 (120/129) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 9.263 -3.527) 9.912 0.707 ( 0.000 9.263 3.527) 9.912 0.917 ( 0.000 5.049 -6.917) 8.564 0.917 ( 0.000 5.049 6.917) 8.564 1.291 ( -0.000 -3.984 -6.247) 7.409 1.291 ( -0.000 -3.984 6.247) 7.409 1.330 ( 0.000 0.962 -4.313) 4.419 1.330 ( 0.000 0.962 4.313) 4.419 1.519 ( -0.000 -4.273 -5.760) 7.173 1.519 ( -0.000 -4.273 5.760) 7.173 2.179 ( -0.000 -0.531 -5.873) 5.897 2.179 ( -0.000 -0.531 5.873) 5.897 2.317 ( -0.000 -2.780 -3.606) 4.553 2.317 ( -0.000 -2.780 3.606) 4.553 2.416 ( -0.000 -2.346 -21.448) 21.576 2.416 ( -0.000 -2.346 21.448) 21.576 2.733 ( 0.000 7.459 -0.542) 7.479 2.733 ( 0.000 7.459 0.542) 7.479 3.082 ( -0.000 -0.610 -2.351) 2.429 3.082 ( -0.000 -0.610 2.351) 2.429 3.274 ( -0.000 -0.918 -0.372) 0.990 3.274 ( -0.000 -0.918 0.372) 0.990 3.572 ( -0.000 -0.849 -1.392) 1.631 3.572 ( -0.000 -0.849 1.392) 1.631 3.823 ( 0.000 1.150 -3.554) 3.735 3.823 ( 0.000 1.150 3.554) 3.735 3.984 ( -0.000 -4.100 -4.865) 6.362 3.984 ( -0.000 -4.100 4.865) 6.362 4.044 ( 0.000 0.349 -0.430) 0.554 4.044 ( 0.000 0.349 0.430) 0.554 4.224 ( -0.000 -1.354 -0.805) 1.576 4.224 ( -0.000 -1.354 0.805) 1.576 4.476 ( 0.000 4.063 -1.342) 4.279 4.476 ( 0.000 4.063 1.342) 4.279 4.826 ( -0.000 -3.352 -4.044) 5.252 4.826 ( -0.000 -3.352 4.044) 5.252 ======================= Grid point 408 (121/129) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -9.633 0.000 -0.073) 9.633 1.252 ( -9.633 0.000 0.073) 9.633 1.322 ( -1.876 0.000 -3.804) 4.241 1.322 ( -1.876 0.000 3.804) 4.242 1.484 ( -4.960 0.000 -4.489) 6.689 1.484 ( -4.960 0.000 4.489) 6.689 1.588 ( -8.134 0.000 -2.762) 8.590 1.588 ( -8.134 0.000 2.762) 8.590 1.905 ( 3.752 -0.000 -4.332) 5.731 1.905 ( 3.752 -0.000 4.332) 5.731 2.251 ( 4.151 -0.000 -5.911) 7.223 2.251 ( 4.151 -0.000 5.911) 7.223 2.384 ( -0.345 0.000 -25.720) 25.722 2.384 ( -0.345 0.000 25.720) 25.722 2.669 ( 3.149 -0.000 -4.311) 5.338 2.669 ( 3.149 -0.000 4.311) 5.338 2.867 ( -11.351 0.000 -3.624) 11.915 2.867 ( -11.351 0.000 3.624) 11.915 3.243 ( 3.851 -0.000 -1.142) 4.017 3.243 ( 3.851 -0.000 1.142) 4.017 3.498 ( -4.593 0.000 -3.077) 5.528 3.498 ( -4.593 0.000 3.077) 5.528 3.641 ( -0.076 0.000 -0.527) 0.533 3.641 ( -0.076 0.000 0.527) 0.533 3.780 ( -2.718 0.000 -0.255) 2.730 3.780 ( -2.718 0.000 0.255) 2.730 3.858 ( -2.607 0.000 -2.219) 3.424 3.858 ( -2.607 0.000 2.219) 3.424 4.124 ( 1.945 -0.000 -0.391) 1.984 4.124 ( 1.945 -0.000 0.391) 1.984 4.256 ( 1.406 -0.000 -0.887) 1.662 4.256 ( 1.406 -0.000 0.887) 1.662 4.299 ( -0.769 0.000 -0.446) 0.889 4.299 ( -0.769 0.000 0.446) 0.889 4.556 ( 1.278 -0.000 -0.232) 1.299 4.556 ( 1.278 -0.000 0.232) 1.299 ======================= Grid point 412 (122/129) ======================= q-point: (-0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -8.876 -0.486 -1.673) 9.045 1.068 ( -8.876 -0.486 1.673) 9.045 1.254 ( -10.230 -0.646 -4.135) 11.053 1.254 ( -10.230 -0.646 4.135) 11.053 1.345 ( -2.439 0.100 -1.785) 3.024 1.345 ( -2.439 0.100 1.785) 3.024 1.516 ( -1.535 -0.596 -1.307) 2.102 1.516 ( -1.535 -0.596 1.307) 2.102 1.944 ( -0.840 1.442 -0.918) 1.905 1.944 ( -0.840 1.442 0.918) 1.905 2.208 ( -8.957 -0.355 -4.047) 9.835 2.208 ( -8.957 -0.355 4.047) 9.835 2.377 ( -0.587 -0.077 -25.250) 25.257 2.377 ( -0.587 -0.077 25.250) 25.257 2.672 ( -0.825 -0.382 -5.644) 5.716 2.672 ( -0.825 -0.382 5.644) 5.716 2.738 ( -2.897 0.947 -1.786) 3.532 2.738 ( -2.897 0.947 1.786) 3.532 3.296 ( 0.071 -0.370 -1.690) 1.731 3.296 ( 0.071 -0.370 1.690) 1.731 3.459 ( 1.316 -0.023 -5.081) 5.248 3.459 ( 1.316 -0.023 5.081) 5.248 3.635 ( -1.075 1.940 -0.471) 2.267 3.635 ( -1.075 1.940 0.471) 2.267 3.728 ( -2.064 -1.551 -0.430) 2.617 3.728 ( -2.064 -1.551 0.430) 2.617 3.799 ( -2.758 -0.462 -1.091) 3.002 3.799 ( -2.758 -0.462 1.091) 3.002 4.131 ( -0.766 0.193 -0.526) 0.949 4.131 ( -0.766 0.193 0.526) 0.949 4.249 ( -1.471 -0.469 -0.431) 1.603 4.249 ( -1.471 -0.469 0.431) 1.603 4.344 ( 4.317 -0.249 -0.850) 4.407 4.344 ( 4.317 -0.249 0.850) 4.407 4.595 ( 2.743 -0.307 -0.359) 2.783 4.595 ( 2.743 -0.307 0.359) 2.783 ======================= Grid point 414 (123/129) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -7.074 2.893 -2.872) 8.164 0.920 ( -7.074 2.893 2.872) 8.164 1.055 ( -6.924 -1.774 -0.840) 7.196 1.055 ( -6.924 -1.774 0.840) 7.196 1.348 ( 0.656 2.913 -2.039) 3.616 1.348 ( 0.656 2.913 2.039) 3.616 1.495 ( -2.418 -3.122 -1.992) 4.423 1.495 ( -2.418 -3.122 1.992) 4.423 1.762 ( -15.395 -0.338 -5.956) 16.511 1.762 ( -15.395 -0.338 5.956) 16.511 2.108 ( -1.364 -2.105 -2.997) 3.907 2.108 ( -1.364 -2.105 2.997) 3.907 2.355 ( -1.393 1.157 -20.485) 20.564 2.355 ( -1.393 1.157 20.485) 20.564 2.567 ( -8.011 0.622 -5.300) 9.626 2.567 ( -8.011 0.622 5.300) 9.626 2.759 ( 3.265 1.832 -7.131) 8.054 2.759 ( 3.265 1.832 7.131) 8.054 3.247 ( -4.580 -0.178 -2.101) 5.042 3.247 ( -4.580 -0.178 2.101) 5.042 3.475 ( -4.100 0.076 -5.373) 6.759 3.475 ( -4.100 0.076 5.373) 6.759 3.568 ( -1.983 0.715 -0.156) 2.114 3.568 ( -1.983 0.715 0.156) 2.114 3.726 ( 2.000 -1.417 -2.126) 3.244 3.726 ( 2.000 -1.417 2.126) 3.244 3.821 ( 3.440 -1.137 -3.023) 4.718 3.821 ( 3.440 -1.137 3.023) 4.718 4.104 ( -1.744 0.238 -0.294) 1.784 4.104 ( -1.744 0.238 0.294) 1.784 4.226 ( -1.334 -1.093 -0.856) 1.925 4.226 ( -1.334 -1.093 0.856) 1.925 4.433 ( 4.782 0.725 -0.761) 4.896 4.433 ( 4.782 0.725 0.761) 4.896 4.663 ( 3.934 -0.834 -1.460) 4.279 4.663 ( 3.934 -0.834 1.460) 4.279 ======================= Grid point 416 (124/129) ======================= q-point: (-0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.793 5.249 -2.006) 5.675 0.799 ( -0.793 5.249 2.006) 5.675 1.030 ( 0.653 -0.025 -0.679) 0.943 1.030 ( 0.653 -0.025 0.679) 0.943 1.260 ( -8.436 1.813 -0.980) 8.684 1.260 ( -8.436 1.813 0.980) 8.684 1.421 ( -5.587 -2.382 -4.952) 7.836 1.421 ( -5.587 -2.382 4.952) 7.836 1.559 ( -5.235 -0.881 -5.316) 7.513 1.559 ( -5.235 -0.881 5.316) 7.513 2.126 ( 1.967 -1.625 -7.326) 7.758 2.126 ( 1.967 -1.625 7.326) 7.758 2.317 ( -2.093 0.584 -11.296) 11.503 2.317 ( -2.093 0.584 11.296) 11.503 2.426 ( -6.146 -2.060 -13.574) 15.043 2.426 ( -6.146 -2.060 13.574) 15.043 2.804 ( 2.980 3.673 -5.909) 7.569 2.804 ( 2.980 3.673 5.909) 7.569 3.143 ( -5.740 0.072 -2.186) 6.143 3.143 ( -5.740 0.072 2.186) 6.143 3.336 ( -7.280 -0.599 -1.380) 7.434 3.336 ( -7.280 -0.599 1.380) 7.434 3.566 ( 0.681 0.762 -1.003) 1.432 3.566 ( 0.681 0.762 1.003) 1.432 3.795 ( 3.051 -1.208 -3.941) 5.128 3.795 ( 3.051 -1.208 3.941) 5.128 3.894 ( 2.777 -2.036 -4.702) 5.828 3.894 ( 2.777 -2.036 4.702) 5.828 4.068 ( -1.703 0.171 -0.100) 1.715 4.068 ( -1.703 0.171 0.100) 1.715 4.212 ( -0.737 -1.062 -1.155) 1.734 4.212 ( -0.737 -1.062 1.155) 1.734 4.504 ( 3.191 2.263 -1.026) 4.045 4.504 ( 3.191 2.263 1.026) 4.045 4.744 ( 3.318 -1.767 -2.557) 4.546 4.744 ( 3.318 -1.767 2.557) 4.546 ======================= Grid point 418 (125/129) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 8.350 -4.374) 9.426 0.810 ( 0.000 8.350 4.374) 9.426 0.961 ( 0.000 2.649 -6.134) 6.682 0.961 ( 0.000 2.649 6.134) 6.682 1.217 ( -0.000 -7.588 -4.289) 8.716 1.217 ( -0.000 -7.588 4.289) 8.716 1.351 ( 0.000 2.605 -4.323) 5.048 1.351 ( 0.000 2.605 4.323) 5.048 1.507 ( 0.000 0.710 -6.482) 6.521 1.507 ( 0.000 0.710 6.482) 6.521 2.172 ( -0.000 -0.532 -10.205) 10.219 2.172 ( -0.000 -0.532 10.205) 10.219 2.284 ( -0.000 -2.900 -3.549) 4.583 2.284 ( -0.000 -2.900 3.549) 4.583 2.384 ( -0.000 -2.848 -22.346) 22.527 2.384 ( -0.000 -2.848 22.346) 22.527 2.812 ( 0.000 5.926 -3.322) 6.793 2.812 ( 0.000 5.926 3.322) 6.793 3.076 ( -0.000 -0.530 -2.495) 2.551 3.076 ( -0.000 -0.530 2.495) 2.551 3.264 ( -0.000 -0.763 -0.361) 0.844 3.264 ( -0.000 -0.763 0.361) 0.844 3.570 ( 0.000 0.473 -0.915) 1.030 3.570 ( 0.000 0.473 0.915) 1.030 3.829 ( -0.000 -0.136 -4.513) 4.515 3.829 ( -0.000 -0.136 4.513) 4.515 3.939 ( -0.000 -3.429 -5.353) 6.357 3.939 ( -0.000 -3.429 5.353) 6.357 4.048 ( 0.000 0.299 -0.310) 0.431 4.048 ( 0.000 0.299 0.310) 0.431 4.211 ( -0.000 -0.982 -1.112) 1.484 4.211 ( -0.000 -0.982 1.112) 1.484 4.519 ( 0.000 3.344 -1.278) 3.580 4.519 ( 0.000 3.344 1.278) 3.580 4.792 ( -0.000 -2.619 -3.166) 4.109 4.792 ( -0.000 -2.619 3.166) 4.109 ======================= Grid point 436 (126/129) ======================= q-point: (-0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -5.852 0.000 -1.744) 6.106 0.938 ( -5.852 0.000 1.744) 6.106 1.044 ( -7.272 0.000 -0.479) 7.288 1.044 ( -7.272 0.000 0.479) 7.288 1.367 ( 2.433 -0.000 -0.311) 2.453 1.367 ( 2.433 -0.000 0.311) 2.453 1.474 ( -3.667 0.000 -0.499) 3.701 1.474 ( -3.667 0.000 0.499) 3.701 1.760 ( -16.511 0.000 -6.721) 17.827 1.760 ( -16.511 0.000 6.721) 17.827 2.095 ( -1.007 0.000 -2.408) 2.610 2.095 ( -1.007 0.000 2.408) 2.610 2.363 ( -1.169 0.000 -21.233) 21.265 2.363 ( -1.169 0.000 21.233) 21.265 2.571 ( -8.623 0.000 -0.904) 8.671 2.571 ( -8.623 0.000 0.904) 8.671 2.770 ( 3.516 -0.000 -7.120) 7.941 2.770 ( 3.516 -0.000 7.120) 7.941 3.246 ( -4.420 0.000 -2.289) 4.977 3.246 ( -4.420 0.000 2.289) 4.977 3.475 ( -4.133 0.000 -5.675) 7.021 3.475 ( -4.133 0.000 5.675) 7.021 3.573 ( -2.306 0.000 -0.081) 2.307 3.573 ( -2.306 0.000 0.081) 2.307 3.717 ( 1.958 -0.000 -1.822) 2.674 3.717 ( 1.958 -0.000 1.822) 2.674 3.815 ( 3.554 -0.000 -2.752) 4.495 3.815 ( 3.554 -0.000 2.752) 4.495 4.106 ( -1.790 0.000 -0.090) 1.792 4.106 ( -1.790 0.000 0.090) 1.792 4.219 ( -1.265 0.000 -0.792) 1.492 4.219 ( -1.265 0.000 0.792) 1.492 4.437 ( 5.092 -0.000 -0.794) 5.154 4.437 ( 5.092 -0.000 0.794) 5.154 4.659 ( 3.841 -0.000 -1.478) 4.116 4.659 ( 3.841 -0.000 1.478) 4.116 ======================= Grid point 440 (127/129) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.918 1.908 -4.311) 4.803 0.841 ( -0.918 1.908 4.311) 4.803 1.028 ( 2.529 -0.111 -0.442) 2.570 1.028 ( 2.529 -0.111 0.442) 2.570 1.275 ( -14.922 0.707 -4.517) 15.607 1.275 ( -14.922 0.707 4.517) 15.607 1.404 ( -0.437 -0.550 -3.356) 3.429 1.404 ( -0.437 -0.550 3.356) 3.429 1.551 ( -4.299 -0.532 -6.271) 7.622 1.551 ( -4.299 -0.532 6.271) 7.622 2.110 ( 2.297 -0.855 -6.785) 7.214 2.110 ( 2.297 -0.855 6.785) 7.214 2.330 ( -2.475 1.244 -11.153) 11.492 2.330 ( -2.475 1.244 11.153) 11.492 2.403 ( -7.659 -1.568 -8.381) 11.461 2.403 ( -7.659 -1.568 8.381) 11.461 2.832 ( 3.367 1.292 -7.364) 8.200 2.832 ( 3.367 1.292 7.364) 8.200 3.143 ( -5.846 -0.007 -2.395) 6.317 3.143 ( -5.846 -0.007 2.395) 6.317 3.331 ( -7.381 -0.226 -1.284) 7.495 3.331 ( -7.381 -0.226 1.284) 7.495 3.576 ( 0.881 0.622 -1.155) 1.581 3.576 ( 0.881 0.622 1.155) 1.581 3.780 ( 3.148 -0.945 -3.491) 4.795 3.780 ( 3.148 -0.945 3.491) 4.795 3.880 ( 2.584 -0.545 -3.825) 4.648 3.880 ( 2.584 -0.545 3.825) 4.648 4.070 ( -1.711 0.075 -0.118) 1.717 4.070 ( -1.711 0.075 0.118) 1.717 4.204 ( -0.517 -0.381 -1.206) 1.367 4.204 ( -0.517 -0.381 1.206) 1.367 4.522 ( 3.591 0.831 -0.807) 3.774 4.522 ( 3.591 0.831 0.807) 3.774 4.730 ( 3.070 -0.628 -2.632) 4.092 4.730 ( 3.070 -0.628 2.632) 4.092 ======================= Grid point 442 (128/129) ======================= q-point: (-0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 5.079 -7.499) 9.057 0.888 ( 0.000 5.079 7.499) 9.057 0.979 ( 0.000 0.774 -7.628) 7.667 0.979 ( 0.000 0.774 7.628) 7.667 1.143 ( -0.000 -4.758 -2.100) 5.201 1.143 ( -0.000 -4.758 2.100) 5.201 1.382 ( 0.000 2.371 -3.062) 3.872 1.382 ( 0.000 2.371 3.062) 3.872 1.515 ( 0.000 0.441 -6.680) 6.694 1.515 ( 0.000 0.441 6.680) 6.694 2.170 ( 0.000 0.005 -10.806) 10.806 2.170 ( 0.000 0.005 10.806) 10.806 2.255 ( -0.000 -1.951 -3.659) 4.147 2.255 ( -0.000 -1.951 3.659) 4.147 2.356 ( -0.000 -1.901 -21.412) 21.496 2.356 ( -0.000 -1.901 21.412) 21.496 2.863 ( 0.000 3.064 -5.722) 6.491 2.863 ( 0.000 3.064 5.722) 6.491 3.071 ( -0.000 -0.305 -2.574) 2.593 3.071 ( -0.000 -0.305 2.574) 2.593 3.257 ( -0.000 -0.428 -0.337) 0.545 3.257 ( -0.000 -0.428 0.337) 0.545 3.581 ( 0.000 1.092 -0.877) 1.401 3.581 ( 0.000 1.092 0.877) 1.401 3.820 ( -0.000 -1.336 -4.440) 4.636 3.820 ( -0.000 -1.336 4.440) 4.636 3.911 ( -0.000 -1.420 -4.632) 4.845 3.911 ( -0.000 -1.420 4.632) 4.845 4.051 ( 0.000 0.171 -0.199) 0.263 4.051 ( 0.000 0.171 0.199) 0.263 4.202 ( -0.000 -0.533 -1.318) 1.422 4.202 ( -0.000 -0.533 1.318) 1.422 4.550 ( 0.000 1.967 -0.991) 2.203 4.550 ( 0.000 1.967 0.991) 2.203 4.768 ( -0.000 -1.485 -3.075) 3.414 4.768 ( -0.000 -1.485 3.075) 3.414 ======================= Grid point 466 (129/129) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 5.20e-05 5.20e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 0.000 -9.349) 9.349 0.918 ( 0.000 0.000 9.349) 9.349 0.983 ( 0.000 0.000 -8.337) 8.337 0.983 ( 0.000 0.000 8.337) 8.337 1.115 ( -0.000 -0.000 -0.541) 0.541 1.115 ( 0.000 0.000 0.541) 0.541 1.396 ( 0.000 0.000 -1.820) 1.820 1.396 ( 0.000 0.000 1.820) 1.820 1.517 ( 0.000 0.000 -7.147) 7.147 1.517 ( 0.000 0.000 7.147) 7.147 2.170 ( 0.000 0.000 -10.205) 10.205 2.170 ( 0.000 0.000 10.205) 10.205 2.244 ( 0.000 0.000 -3.735) 3.735 2.244 ( 0.000 0.000 3.735) 3.735 2.345 ( 0.000 0.000 -20.711) 20.711 2.345 ( 0.000 0.000 20.711) 20.711 2.881 ( 0.000 0.000 -6.668) 6.668 2.881 ( 0.000 0.000 6.668) 6.668 3.069 ( -0.000 -0.000 -2.598) 2.598 3.069 ( 0.000 0.000 2.598) 2.598 3.255 ( 0.000 0.000 -0.327) 0.327 3.255 ( 0.000 0.000 0.327) 0.327 3.588 ( -0.000 -0.000 -1.010) 1.010 3.588 ( 0.000 0.000 1.010) 1.010 3.810 ( 0.000 0.000 -3.962) 3.962 3.810 ( 0.000 0.000 3.962) 3.962 3.904 ( 0.000 0.000 -3.840) 3.840 3.904 ( 0.000 0.000 3.840) 3.840 4.052 ( 0.000 0.000 -0.148) 0.148 4.052 ( 0.000 0.000 0.148) 0.148 4.199 ( 0.000 0.000 -1.392) 1.392 4.199 ( 0.000 0.000 1.392) 1.392 4.562 ( 0.000 0.000 -0.723) 0.723 4.562 ( 0.000 0.000 0.723) 0.723 4.759 ( 0.000 0.000 -3.143) 3.143 4.759 ( 0.000 0.000 3.143) 3.143 =================== 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 83.079 89.309 11.201 0.000 0.000 0.000 3/20736 20.0 35.774 22.243 8.819 0.000 0.000 0.000 3/20736 30.0 21.249 11.257 6.782 0.000 0.000 0.000 3/20736 40.0 14.642 7.266 5.399 0.000 0.000 0.000 3/20736 50.0 11.116 5.323 4.464 0.000 0.000 0.000 3/20736 60.0 8.975 4.202 3.803 0.000 0.000 0.000 3/20736 70.0 7.545 3.479 3.313 0.000 0.000 0.000 3/20736 80.0 6.521 2.974 2.936 0.000 0.000 0.000 3/20736 90.0 5.749 2.601 2.636 0.000 0.000 0.000 3/20736 100.0 5.146 2.313 2.392 0.000 0.000 0.000 3/20736 110.0 4.661 2.085 2.189 0.000 0.000 0.000 3/20736 120.0 4.261 1.899 2.018 0.000 0.000 0.000 3/20736 130.0 3.926 1.744 1.871 0.000 0.000 0.000 3/20736 140.0 3.640 1.613 1.745 0.000 0.000 0.000 3/20736 150.0 3.394 1.500 1.634 0.000 0.000 0.000 3/20736 160.0 3.180 1.403 1.536 0.000 0.000 0.000 3/20736 170.0 2.991 1.318 1.450 0.000 0.000 0.000 3/20736 180.0 2.824 1.242 1.372 0.000 0.000 0.000 3/20736 190.0 2.674 1.175 1.303 0.000 0.000 0.000 3/20736 200.0 2.540 1.115 1.240 0.000 0.000 0.000 3/20736 210.0 2.419 1.061 1.183 0.000 0.000 0.000 3/20736 220.0 2.309 1.012 1.131 0.000 0.000 0.000 3/20736 230.0 2.208 0.967 1.083 0.000 0.000 0.000 3/20736 240.0 2.116 0.926 1.039 0.000 0.000 0.000 3/20736 250.0 2.031 0.889 0.999 0.000 0.000 0.000 3/20736 260.0 1.953 0.854 0.961 0.000 0.000 0.000 3/20736 270.0 1.881 0.822 0.926 0.000 0.000 0.000 3/20736 280.0 1.814 0.792 0.894 0.000 0.000 0.000 3/20736 290.0 1.751 0.765 0.864 0.000 0.000 0.000 3/20736 300.0 1.693 0.739 0.836 0.000 0.000 0.000 3/20736 310.0 1.639 0.715 0.809 0.000 0.000 0.000 3/20736 320.0 1.588 0.693 0.784 0.000 0.000 0.000 3/20736 330.0 1.540 0.671 0.761 0.000 0.000 0.000 3/20736 340.0 1.494 0.652 0.739 0.000 0.000 0.000 3/20736 350.0 1.452 0.633 0.718 0.000 0.000 0.000 3/20736 360.0 1.412 0.615 0.699 0.000 0.000 0.000 3/20736 370.0 1.373 0.599 0.680 0.000 0.000 0.000 3/20736 380.0 1.337 0.583 0.663 0.000 0.000 0.000 3/20736 390.0 1.303 0.568 0.646 0.000 0.000 0.000 3/20736 400.0 1.271 0.553 0.630 0.000 0.000 0.000 3/20736 410.0 1.240 0.540 0.615 0.000 0.000 0.000 3/20736 420.0 1.210 0.527 0.600 0.000 0.000 0.000 3/20736 430.0 1.182 0.515 0.587 0.000 0.000 0.000 3/20736 440.0 1.156 0.503 0.573 0.000 0.000 0.000 3/20736 450.0 1.130 0.492 0.561 0.000 0.000 0.000 3/20736 460.0 1.105 0.481 0.549 0.000 0.000 0.000 3/20736 470.0 1.082 0.471 0.537 0.000 0.000 0.000 3/20736 480.0 1.060 0.461 0.526 0.000 0.000 0.000 3/20736 490.0 1.038 0.452 0.516 0.000 0.000 0.000 3/20736 500.0 1.017 0.442 0.505 0.000 0.000 0.000 3/20736 510.0 0.997 0.434 0.496 0.000 0.000 0.000 3/20736 520.0 0.978 0.425 0.486 0.000 0.000 0.000 3/20736 530.0 0.960 0.417 0.477 0.000 0.000 0.000 3/20736 540.0 0.942 0.410 0.468 0.000 0.000 0.000 3/20736 550.0 0.925 0.402 0.460 0.000 0.000 0.000 3/20736 560.0 0.909 0.395 0.452 0.000 0.000 0.000 3/20736 570.0 0.893 0.388 0.444 0.000 0.000 0.000 3/20736 580.0 0.877 0.381 0.436 0.000 0.000 0.000 3/20736 590.0 0.863 0.375 0.429 0.000 0.000 0.000 3/20736 600.0 0.848 0.369 0.422 0.000 0.000 0.000 3/20736 610.0 0.834 0.363 0.415 0.000 0.000 0.000 3/20736 620.0 0.821 0.357 0.409 0.000 0.000 0.000 3/20736 630.0 0.808 0.351 0.402 0.000 0.000 0.000 3/20736 640.0 0.795 0.346 0.396 0.000 0.000 0.000 3/20736 650.0 0.783 0.340 0.390 0.000 0.000 0.000 3/20736 660.0 0.771 0.335 0.384 0.000 0.000 0.000 3/20736 670.0 0.760 0.330 0.378 0.000 0.000 0.000 3/20736 680.0 0.749 0.325 0.373 0.000 0.000 0.000 3/20736 690.0 0.738 0.321 0.367 0.000 0.000 0.000 3/20736 700.0 0.727 0.316 0.362 0.000 0.000 0.000 3/20736 710.0 0.717 0.312 0.357 0.000 0.000 0.000 3/20736 720.0 0.707 0.307 0.352 0.000 0.000 0.000 3/20736 730.0 0.698 0.303 0.347 0.000 0.000 0.000 3/20736 740.0 0.688 0.299 0.343 0.000 0.000 0.000 3/20736 750.0 0.679 0.295 0.338 0.000 0.000 0.000 3/20736 760.0 0.670 0.291 0.334 0.000 0.000 0.000 3/20736 770.0 0.661 0.287 0.330 0.000 0.000 0.000 3/20736 780.0 0.653 0.284 0.325 0.000 0.000 0.000 3/20736 790.0 0.645 0.280 0.321 0.000 0.000 0.000 3/20736 800.0 0.637 0.276 0.317 0.000 0.000 0.000 3/20736 810.0 0.629 0.273 0.313 0.000 0.000 0.000 3/20736 820.0 0.621 0.270 0.310 0.000 0.000 0.000 3/20736 830.0 0.614 0.266 0.306 0.000 0.000 0.000 3/20736 840.0 0.606 0.263 0.302 0.000 0.000 0.000 3/20736 850.0 0.599 0.260 0.299 0.000 0.000 0.000 3/20736 860.0 0.592 0.257 0.295 0.000 0.000 0.000 3/20736 870.0 0.586 0.254 0.292 0.000 0.000 0.000 3/20736 880.0 0.579 0.251 0.289 0.000 0.000 0.000 3/20736 890.0 0.572 0.248 0.285 0.000 0.000 0.000 3/20736 900.0 0.566 0.246 0.282 0.000 0.000 0.000 3/20736 910.0 0.560 0.243 0.279 0.000 0.000 0.000 3/20736 920.0 0.554 0.240 0.276 0.000 0.000 0.000 3/20736 930.0 0.548 0.238 0.273 0.000 0.000 0.000 3/20736 940.0 0.542 0.235 0.270 0.000 0.000 0.000 3/20736 950.0 0.536 0.233 0.267 0.000 0.000 0.000 3/20736 960.0 0.531 0.230 0.265 0.000 0.000 0.000 3/20736 970.0 0.525 0.228 0.262 0.000 0.000 0.000 3/20736 980.0 0.520 0.226 0.259 0.000 0.000 0.000 3/20736 990.0 0.515 0.223 0.257 0.000 0.000 0.000 3/20736 1000.0 0.510 0.221 0.254 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|