----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:45:49]------------------------- 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: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.232647190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.687758949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.712543109999999 Atomic positions (fractional): *1 Sr 0.83171535896769 0.25000000000000 0.13665253879445 87.620 2 Sr 0.16828464103231 0.75000000000000 0.86334746120555 87.620 3 Sr 0.33171535896769 0.25000000000000 0.36334746120555 87.620 4 Sr 0.66828464103231 0.75000000000000 0.63665253879445 87.620 *5 Br 0.39041396951044 0.75000000000000 0.61740574293326 79.904 6 Br 0.60958603048956 0.25000000000000 0.38259425706674 79.904 *7 Br 0.12447859981643 0.25000000000000 0.61942748816134 79.904 8 Br 0.10958603048956 0.25000000000000 0.11740574293326 79.904 9 Br 0.62447859981643 0.25000000000000 0.88057251183866 79.904 10 Br 0.87552140018357 0.75000000000000 0.38057251183866 79.904 11 Br 0.89041396951044 0.75000000000000 0.88259425706674 79.904 12 Br 0.37552140018357 0.75000000000000 0.11942748816134 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.232647190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.687758949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.712543109999999 Atomic positions (fractional): *1 Sr 0.83171535896769 0.25000000000000 0.13665253879445 87.620 > 1 2 Sr 0.16828464103231 0.75000000000000 0.86334746120555 87.620 > 2 3 Sr 0.33171535896769 0.25000000000000 0.36334746120555 87.620 > 3 4 Sr 0.66828464103231 0.75000000000000 0.63665253879445 87.620 > 4 *5 Br 0.39041396951044 0.75000000000000 0.61740574293326 79.904 > 5 6 Br 0.60958603048956 0.25000000000000 0.38259425706674 79.904 > 6 *7 Br 0.12447859981643 0.25000000000000 0.61942748816134 79.904 > 7 8 Br 0.10958603048956 0.25000000000000 0.11740574293326 79.904 > 8 9 Br 0.62447859981643 0.25000000000000 0.88057251183866 79.904 > 9 10 Br 0.87552140018357 0.75000000000000 0.38057251183866 79.904 > 10 11 Br 0.89041396951044 0.75000000000000 0.88259425706674 79.904 > 11 12 Br 0.37552140018357 0.75000000000000 0.11942748816134 79.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.465294380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.063276849999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.425086219999997 Atomic positions (fractional): *1 Sr 0.41585767948385 0.08333333333333 0.06832626939723 87.620 > 1 2 Sr 0.91585767948385 0.08333333333333 0.06832626939723 87.620 > 1 3 Sr 0.41585767948385 0.41666666666667 0.06832626939723 87.620 > 1 4 Sr 0.91585767948385 0.41666666666667 0.06832626939723 87.620 > 1 5 Sr 0.41585767948385 0.75000000000000 0.06832626939723 87.620 > 1 6 Sr 0.91585767948385 0.75000000000000 0.06832626939723 87.620 > 1 7 Sr 0.41585767948385 0.08333333333333 0.56832626939723 87.620 > 1 8 Sr 0.91585767948385 0.08333333333333 0.56832626939723 87.620 > 1 9 Sr 0.41585767948385 0.41666666666667 0.56832626939723 87.620 > 1 10 Sr 0.91585767948385 0.41666666666667 0.56832626939723 87.620 > 1 11 Sr 0.41585767948385 0.75000000000000 0.56832626939723 87.620 > 1 12 Sr 0.91585767948385 0.75000000000000 0.56832626939723 87.620 > 1 13 Sr 0.08414232051615 0.25000000000000 0.43167373060277 87.620 > 2 14 Sr 0.58414232051615 0.25000000000000 0.43167373060277 87.620 > 2 15 Sr 0.08414232051615 0.58333333333333 0.43167373060277 87.620 > 2 16 Sr 0.58414232051615 0.58333333333333 0.43167373060277 87.620 > 2 17 Sr 0.08414232051615 0.91666666666667 0.43167373060277 87.620 > 2 18 Sr 0.58414232051615 0.91666666666667 0.43167373060277 87.620 > 2 19 Sr 0.08414232051615 0.25000000000000 0.93167373060277 87.620 > 2 20 Sr 0.58414232051615 0.25000000000000 0.93167373060277 87.620 > 2 21 Sr 0.08414232051615 0.58333333333333 0.93167373060277 87.620 > 2 22 Sr 0.58414232051615 0.58333333333333 0.93167373060277 87.620 > 2 23 Sr 0.08414232051615 0.91666666666667 0.93167373060277 87.620 > 2 24 Sr 0.58414232051615 0.91666666666667 0.93167373060277 87.620 > 2 25 Sr 0.16585767948385 0.08333333333333 0.18167373060277 87.620 > 3 26 Sr 0.66585767948385 0.08333333333333 0.18167373060277 87.620 > 3 27 Sr 0.16585767948385 0.41666666666667 0.18167373060277 87.620 > 3 28 Sr 0.66585767948385 0.41666666666667 0.18167373060277 87.620 > 3 29 Sr 0.16585767948385 0.75000000000000 0.18167373060277 87.620 > 3 30 Sr 0.66585767948385 0.75000000000000 0.18167373060277 87.620 > 3 31 Sr 0.16585767948385 0.08333333333333 0.68167373060277 87.620 > 3 32 Sr 0.66585767948385 0.08333333333333 0.68167373060277 87.620 > 3 33 Sr 0.16585767948385 0.41666666666667 0.68167373060277 87.620 > 3 34 Sr 0.66585767948385 0.41666666666667 0.68167373060277 87.620 > 3 35 Sr 0.16585767948385 0.75000000000000 0.68167373060277 87.620 > 3 36 Sr 0.66585767948385 0.75000000000000 0.68167373060277 87.620 > 3 37 Sr 0.33414232051615 0.25000000000000 0.31832626939723 87.620 > 4 38 Sr 0.83414232051615 0.25000000000000 0.31832626939723 87.620 > 4 39 Sr 0.33414232051615 0.58333333333333 0.31832626939723 87.620 > 4 40 Sr 0.83414232051615 0.58333333333333 0.31832626939723 87.620 > 4 41 Sr 0.33414232051615 0.91666666666667 0.31832626939723 87.620 > 4 42 Sr 0.83414232051615 0.91666666666667 0.31832626939723 87.620 > 4 43 Sr 0.33414232051615 0.25000000000000 0.81832626939723 87.620 > 4 44 Sr 0.83414232051615 0.25000000000000 0.81832626939723 87.620 > 4 45 Sr 0.33414232051615 0.58333333333333 0.81832626939723 87.620 > 4 46 Sr 0.83414232051615 0.58333333333333 0.81832626939723 87.620 > 4 47 Sr 0.33414232051615 0.91666666666667 0.81832626939723 87.620 > 4 48 Sr 0.83414232051615 0.91666666666667 0.81832626939723 87.620 > 4 *49 Br 0.19520698475522 0.25000000000000 0.30870287146663 79.904 > 5 50 Br 0.69520698475522 0.25000000000000 0.30870287146663 79.904 > 5 51 Br 0.19520698475522 0.58333333333333 0.30870287146663 79.904 > 5 52 Br 0.69520698475522 0.58333333333333 0.30870287146663 79.904 > 5 53 Br 0.19520698475522 0.91666666666667 0.30870287146663 79.904 > 5 54 Br 0.69520698475522 0.91666666666667 0.30870287146663 79.904 > 5 55 Br 0.19520698475522 0.25000000000000 0.80870287146663 79.904 > 5 56 Br 0.69520698475522 0.25000000000000 0.80870287146663 79.904 > 5 57 Br 0.19520698475522 0.58333333333333 0.80870287146663 79.904 > 5 58 Br 0.69520698475522 0.58333333333333 0.80870287146663 79.904 > 5 59 Br 0.19520698475522 0.91666666666667 0.80870287146663 79.904 > 5 60 Br 0.69520698475522 0.91666666666667 0.80870287146663 79.904 > 5 61 Br 0.30479301524478 0.08333333333333 0.19129712853337 79.904 > 6 62 Br 0.80479301524478 0.08333333333333 0.19129712853337 79.904 > 6 63 Br 0.30479301524478 0.41666666666667 0.19129712853337 79.904 > 6 64 Br 0.80479301524478 0.41666666666667 0.19129712853337 79.904 > 6 65 Br 0.30479301524478 0.75000000000000 0.19129712853337 79.904 > 6 66 Br 0.80479301524478 0.75000000000000 0.19129712853337 79.904 > 6 67 Br 0.30479301524478 0.08333333333333 0.69129712853337 79.904 > 6 68 Br 0.80479301524478 0.08333333333333 0.69129712853337 79.904 > 6 69 Br 0.30479301524478 0.41666666666667 0.69129712853337 79.904 > 6 70 Br 0.80479301524478 0.41666666666667 0.69129712853337 79.904 > 6 71 Br 0.30479301524478 0.75000000000000 0.69129712853337 79.904 > 6 72 Br 0.80479301524478 0.75000000000000 0.69129712853337 79.904 > 6 *73 Br 0.06223929990821 0.08333333333333 0.30971374408067 79.904 > 7 74 Br 0.56223929990821 0.08333333333333 0.30971374408067 79.904 > 7 75 Br 0.06223929990821 0.41666666666667 0.30971374408067 79.904 > 7 76 Br 0.56223929990821 0.41666666666667 0.30971374408067 79.904 > 7 77 Br 0.06223929990821 0.75000000000000 0.30971374408067 79.904 > 7 78 Br 0.56223929990821 0.75000000000000 0.30971374408067 79.904 > 7 79 Br 0.06223929990821 0.08333333333333 0.80971374408067 79.904 > 7 80 Br 0.56223929990821 0.08333333333333 0.80971374408067 79.904 > 7 81 Br 0.06223929990821 0.41666666666667 0.80971374408067 79.904 > 7 82 Br 0.56223929990821 0.41666666666667 0.80971374408067 79.904 > 7 83 Br 0.06223929990821 0.75000000000000 0.80971374408067 79.904 > 7 84 Br 0.56223929990821 0.75000000000000 0.80971374408067 79.904 > 7 85 Br 0.05479301524478 0.08333333333333 0.05870287146663 79.904 > 8 86 Br 0.55479301524478 0.08333333333333 0.05870287146663 79.904 > 8 87 Br 0.05479301524478 0.41666666666667 0.05870287146663 79.904 > 8 88 Br 0.55479301524478 0.41666666666667 0.05870287146663 79.904 > 8 89 Br 0.05479301524478 0.75000000000000 0.05870287146663 79.904 > 8 90 Br 0.55479301524478 0.75000000000000 0.05870287146663 79.904 > 8 91 Br 0.05479301524478 0.08333333333333 0.55870287146663 79.904 > 8 92 Br 0.55479301524478 0.08333333333333 0.55870287146663 79.904 > 8 93 Br 0.05479301524478 0.41666666666667 0.55870287146663 79.904 > 8 94 Br 0.55479301524478 0.41666666666667 0.55870287146663 79.904 > 8 95 Br 0.05479301524478 0.75000000000000 0.55870287146663 79.904 > 8 96 Br 0.55479301524478 0.75000000000000 0.55870287146663 79.904 > 8 97 Br 0.31223929990821 0.08333333333333 0.44028625591933 79.904 > 9 98 Br 0.81223929990821 0.08333333333333 0.44028625591933 79.904 > 9 99 Br 0.31223929990821 0.41666666666667 0.44028625591933 79.904 > 9 100 Br 0.81223929990821 0.41666666666667 0.44028625591933 79.904 > 9 101 Br 0.31223929990821 0.75000000000000 0.44028625591933 79.904 > 9 102 Br 0.81223929990821 0.75000000000000 0.44028625591933 79.904 > 9 103 Br 0.31223929990821 0.08333333333333 0.94028625591933 79.904 > 9 104 Br 0.81223929990821 0.08333333333333 0.94028625591933 79.904 > 9 105 Br 0.31223929990821 0.41666666666667 0.94028625591933 79.904 > 9 106 Br 0.81223929990821 0.41666666666667 0.94028625591933 79.904 > 9 107 Br 0.31223929990821 0.75000000000000 0.94028625591933 79.904 > 9 108 Br 0.81223929990821 0.75000000000000 0.94028625591933 79.904 > 9 109 Br 0.43776070009179 0.25000000000000 0.19028625591933 79.904 > 10 110 Br 0.93776070009179 0.25000000000000 0.19028625591933 79.904 > 10 111 Br 0.43776070009179 0.58333333333333 0.19028625591933 79.904 > 10 112 Br 0.93776070009179 0.58333333333333 0.19028625591933 79.904 > 10 113 Br 0.43776070009179 0.91666666666667 0.19028625591933 79.904 > 10 114 Br 0.93776070009179 0.91666666666667 0.19028625591933 79.904 > 10 115 Br 0.43776070009179 0.25000000000000 0.69028625591933 79.904 > 10 116 Br 0.93776070009179 0.25000000000000 0.69028625591933 79.904 > 10 117 Br 0.43776070009179 0.58333333333333 0.69028625591933 79.904 > 10 118 Br 0.93776070009179 0.58333333333333 0.69028625591933 79.904 > 10 119 Br 0.43776070009179 0.91666666666667 0.69028625591933 79.904 > 10 120 Br 0.93776070009179 0.91666666666667 0.69028625591933 79.904 > 10 121 Br 0.44520698475522 0.25000000000000 0.44129712853337 79.904 > 11 122 Br 0.94520698475522 0.25000000000000 0.44129712853337 79.904 > 11 123 Br 0.44520698475522 0.58333333333333 0.44129712853337 79.904 > 11 124 Br 0.94520698475522 0.58333333333333 0.44129712853337 79.904 > 11 125 Br 0.44520698475522 0.91666666666667 0.44129712853337 79.904 > 11 126 Br 0.94520698475522 0.91666666666667 0.44129712853337 79.904 > 11 127 Br 0.44520698475522 0.25000000000000 0.94129712853337 79.904 > 11 128 Br 0.94520698475522 0.25000000000000 0.94129712853337 79.904 > 11 129 Br 0.44520698475522 0.58333333333333 0.94129712853337 79.904 > 11 130 Br 0.94520698475522 0.58333333333333 0.94129712853337 79.904 > 11 131 Br 0.44520698475522 0.91666666666667 0.94129712853337 79.904 > 11 132 Br 0.94520698475522 0.91666666666667 0.94129712853337 79.904 > 11 133 Br 0.18776070009179 0.25000000000000 0.05971374408067 79.904 > 12 134 Br 0.68776070009179 0.25000000000000 0.05971374408067 79.904 > 12 135 Br 0.18776070009179 0.58333333333333 0.05971374408067 79.904 > 12 136 Br 0.68776070009179 0.58333333333333 0.05971374408067 79.904 > 12 137 Br 0.18776070009179 0.91666666666667 0.05971374408067 79.904 > 12 138 Br 0.68776070009179 0.91666666666667 0.05971374408067 79.904 > 12 139 Br 0.18776070009179 0.25000000000000 0.55971374408067 79.904 > 12 140 Br 0.68776070009179 0.25000000000000 0.55971374408067 79.904 > 12 141 Br 0.18776070009179 0.58333333333333 0.55971374408067 79.904 > 12 142 Br 0.68776070009179 0.58333333333333 0.55971374408067 79.904 > 12 143 Br 0.18776070009179 0.91666666666667 0.55971374408067 79.904 > 12 144 Br 0.68776070009179 0.91666666666667 0.55971374408067 79.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2600677 0.0000000 0.0000000 0.0000000 3.2644172 0.0000000 0.0000000 0.0000000 3.3014298 -------------------------- Born effective charges -------------------------- 1 Sr 2.3198200 0.0000000 -0.2209827 0.0000000 2.4315866 0.0000000 -0.0365668 0.0000000 2.3869111 2 Sr 2.3198200 0.0000000 -0.2209827 0.0000000 2.4315866 0.0000000 -0.0365668 0.0000000 2.3869111 3 Sr 2.3198200 0.0000000 0.2209827 0.0000000 2.4315866 0.0000000 0.0365668 0.0000000 2.3869111 4 Sr 2.3198200 0.0000000 0.2209827 0.0000000 2.4315866 0.0000000 0.0365668 0.0000000 2.3869111 5 Br -1.4063669 0.0000000 0.1115964 0.0000000 -1.1318303 0.0000000 0.1367294 0.0000000 -1.0909153 6 Br -1.4063669 0.0000000 0.1115964 0.0000000 -1.1318303 0.0000000 0.1367294 0.0000000 -1.0909153 7 Br -0.9134531 0.0000000 0.2600880 0.0000000 -1.2997563 0.0000000 0.2544722 0.0000000 -1.2959958 8 Br -1.4063669 0.0000000 -0.1115964 0.0000000 -1.1318303 0.0000000 -0.1367294 0.0000000 -1.0909153 9 Br -0.9134531 0.0000000 -0.2600880 0.0000000 -1.2997563 0.0000000 -0.2544722 0.0000000 -1.2959958 10 Br -0.9134531 0.0000000 0.2600880 0.0000000 -1.2997563 0.0000000 0.2544722 0.0000000 -1.2959958 11 Br -1.4063669 0.0000000 -0.1115964 0.0000000 -1.1318303 0.0000000 -0.1367294 0.0000000 -1.0909153 12 Br -0.9134531 0.0000000 -0.2600880 0.0000000 -1.2997563 0.0000000 -0.2544722 0.0000000 -1.2959958 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.498 Solver_block: 200 / 240 - Time: 1.513 Solver_block: 240 / 240 - Time: 0.684 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.719 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:46:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:46:06]------------------------- 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): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.232647190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.687758949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.712543109999999 Atomic positions (fractional): 1 Sr 0.83171535896769 0.25000000000000 0.13665253879445 87.620 2 Sr 0.16828464103231 0.75000000000000 0.86334746120555 87.620 3 Sr 0.33171535896769 0.25000000000000 0.36334746120555 87.620 4 Sr 0.66828464103231 0.75000000000000 0.63665253879445 87.620 5 Br 0.39041396951044 0.75000000000000 0.61740574293326 79.904 6 Br 0.60958603048956 0.25000000000000 0.38259425706674 79.904 7 Br 0.12447859981643 0.25000000000000 0.61942748816134 79.904 8 Br 0.10958603048956 0.25000000000000 0.11740574293326 79.904 9 Br 0.62447859981643 0.25000000000000 0.88057251183866 79.904 10 Br 0.87552140018357 0.75000000000000 0.38057251183866 79.904 11 Br 0.89041396951044 0.75000000000000 0.88259425706674 79.904 12 Br 0.37552140018357 0.75000000000000 0.11942748816134 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.465294380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.063276849999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.425086219999997 Atomic positions (fractional): 1 Sr 0.41585767948385 0.08333333333333 0.06832626939723 87.620 > 1 2 Sr 0.91585767948385 0.08333333333333 0.06832626939723 87.620 > 1 3 Sr 0.41585767948385 0.41666666666667 0.06832626939723 87.620 > 1 4 Sr 0.91585767948385 0.41666666666667 0.06832626939723 87.620 > 1 5 Sr 0.41585767948385 0.75000000000000 0.06832626939723 87.620 > 1 6 Sr 0.91585767948385 0.75000000000000 0.06832626939723 87.620 > 1 7 Sr 0.41585767948385 0.08333333333333 0.56832626939723 87.620 > 1 8 Sr 0.91585767948385 0.08333333333333 0.56832626939723 87.620 > 1 9 Sr 0.41585767948385 0.41666666666667 0.56832626939723 87.620 > 1 10 Sr 0.91585767948385 0.41666666666667 0.56832626939723 87.620 > 1 11 Sr 0.41585767948385 0.75000000000000 0.56832626939723 87.620 > 1 12 Sr 0.91585767948385 0.75000000000000 0.56832626939723 87.620 > 1 13 Sr 0.08414232051615 0.25000000000000 0.43167373060277 87.620 > 13 14 Sr 0.58414232051615 0.25000000000000 0.43167373060277 87.620 > 13 15 Sr 0.08414232051615 0.58333333333333 0.43167373060277 87.620 > 13 16 Sr 0.58414232051615 0.58333333333333 0.43167373060277 87.620 > 13 17 Sr 0.08414232051615 0.91666666666667 0.43167373060277 87.620 > 13 18 Sr 0.58414232051615 0.91666666666667 0.43167373060277 87.620 > 13 19 Sr 0.08414232051615 0.25000000000000 0.93167373060277 87.620 > 13 20 Sr 0.58414232051615 0.25000000000000 0.93167373060277 87.620 > 13 21 Sr 0.08414232051615 0.58333333333333 0.93167373060277 87.620 > 13 22 Sr 0.58414232051615 0.58333333333333 0.93167373060277 87.620 > 13 23 Sr 0.08414232051615 0.91666666666667 0.93167373060277 87.620 > 13 24 Sr 0.58414232051615 0.91666666666667 0.93167373060277 87.620 > 13 25 Sr 0.16585767948385 0.08333333333333 0.18167373060277 87.620 > 25 26 Sr 0.66585767948385 0.08333333333333 0.18167373060277 87.620 > 25 27 Sr 0.16585767948385 0.41666666666667 0.18167373060277 87.620 > 25 28 Sr 0.66585767948385 0.41666666666667 0.18167373060277 87.620 > 25 29 Sr 0.16585767948385 0.75000000000000 0.18167373060277 87.620 > 25 30 Sr 0.66585767948385 0.75000000000000 0.18167373060277 87.620 > 25 31 Sr 0.16585767948385 0.08333333333333 0.68167373060277 87.620 > 25 32 Sr 0.66585767948385 0.08333333333333 0.68167373060277 87.620 > 25 33 Sr 0.16585767948385 0.41666666666667 0.68167373060277 87.620 > 25 34 Sr 0.66585767948385 0.41666666666667 0.68167373060277 87.620 > 25 35 Sr 0.16585767948385 0.75000000000000 0.68167373060277 87.620 > 25 36 Sr 0.66585767948385 0.75000000000000 0.68167373060277 87.620 > 25 37 Sr 0.33414232051615 0.25000000000000 0.31832626939723 87.620 > 37 38 Sr 0.83414232051615 0.25000000000000 0.31832626939723 87.620 > 37 39 Sr 0.33414232051615 0.58333333333333 0.31832626939723 87.620 > 37 40 Sr 0.83414232051615 0.58333333333333 0.31832626939723 87.620 > 37 41 Sr 0.33414232051615 0.91666666666667 0.31832626939723 87.620 > 37 42 Sr 0.83414232051615 0.91666666666667 0.31832626939723 87.620 > 37 43 Sr 0.33414232051615 0.25000000000000 0.81832626939723 87.620 > 37 44 Sr 0.83414232051615 0.25000000000000 0.81832626939723 87.620 > 37 45 Sr 0.33414232051615 0.58333333333333 0.81832626939723 87.620 > 37 46 Sr 0.83414232051615 0.58333333333333 0.81832626939723 87.620 > 37 47 Sr 0.33414232051615 0.91666666666667 0.81832626939723 87.620 > 37 48 Sr 0.83414232051615 0.91666666666667 0.81832626939723 87.620 > 37 49 Br 0.19520698475522 0.25000000000000 0.30870287146663 79.904 > 49 50 Br 0.69520698475522 0.25000000000000 0.30870287146663 79.904 > 49 51 Br 0.19520698475522 0.58333333333333 0.30870287146663 79.904 > 49 52 Br 0.69520698475522 0.58333333333333 0.30870287146663 79.904 > 49 53 Br 0.19520698475522 0.91666666666667 0.30870287146663 79.904 > 49 54 Br 0.69520698475522 0.91666666666667 0.30870287146663 79.904 > 49 55 Br 0.19520698475522 0.25000000000000 0.80870287146663 79.904 > 49 56 Br 0.69520698475522 0.25000000000000 0.80870287146663 79.904 > 49 57 Br 0.19520698475522 0.58333333333333 0.80870287146663 79.904 > 49 58 Br 0.69520698475522 0.58333333333333 0.80870287146663 79.904 > 49 59 Br 0.19520698475522 0.91666666666667 0.80870287146663 79.904 > 49 60 Br 0.69520698475522 0.91666666666667 0.80870287146663 79.904 > 49 61 Br 0.30479301524478 0.08333333333333 0.19129712853337 79.904 > 61 62 Br 0.80479301524478 0.08333333333333 0.19129712853337 79.904 > 61 63 Br 0.30479301524478 0.41666666666667 0.19129712853337 79.904 > 61 64 Br 0.80479301524478 0.41666666666667 0.19129712853337 79.904 > 61 65 Br 0.30479301524478 0.75000000000000 0.19129712853337 79.904 > 61 66 Br 0.80479301524478 0.75000000000000 0.19129712853337 79.904 > 61 67 Br 0.30479301524478 0.08333333333333 0.69129712853337 79.904 > 61 68 Br 0.80479301524478 0.08333333333333 0.69129712853337 79.904 > 61 69 Br 0.30479301524478 0.41666666666667 0.69129712853337 79.904 > 61 70 Br 0.80479301524478 0.41666666666667 0.69129712853337 79.904 > 61 71 Br 0.30479301524478 0.75000000000000 0.69129712853337 79.904 > 61 72 Br 0.80479301524478 0.75000000000000 0.69129712853337 79.904 > 61 73 Br 0.06223929990821 0.08333333333333 0.30971374408067 79.904 > 73 74 Br 0.56223929990821 0.08333333333333 0.30971374408067 79.904 > 73 75 Br 0.06223929990821 0.41666666666667 0.30971374408067 79.904 > 73 76 Br 0.56223929990821 0.41666666666667 0.30971374408067 79.904 > 73 77 Br 0.06223929990821 0.75000000000000 0.30971374408067 79.904 > 73 78 Br 0.56223929990821 0.75000000000000 0.30971374408067 79.904 > 73 79 Br 0.06223929990821 0.08333333333333 0.80971374408067 79.904 > 73 80 Br 0.56223929990821 0.08333333333333 0.80971374408067 79.904 > 73 81 Br 0.06223929990821 0.41666666666667 0.80971374408067 79.904 > 73 82 Br 0.56223929990821 0.41666666666667 0.80971374408067 79.904 > 73 83 Br 0.06223929990821 0.75000000000000 0.80971374408067 79.904 > 73 84 Br 0.56223929990821 0.75000000000000 0.80971374408067 79.904 > 73 85 Br 0.05479301524478 0.08333333333333 0.05870287146663 79.904 > 85 86 Br 0.55479301524478 0.08333333333333 0.05870287146663 79.904 > 85 87 Br 0.05479301524478 0.41666666666667 0.05870287146663 79.904 > 85 88 Br 0.55479301524478 0.41666666666667 0.05870287146663 79.904 > 85 89 Br 0.05479301524478 0.75000000000000 0.05870287146663 79.904 > 85 90 Br 0.55479301524478 0.75000000000000 0.05870287146663 79.904 > 85 91 Br 0.05479301524478 0.08333333333333 0.55870287146663 79.904 > 85 92 Br 0.55479301524478 0.08333333333333 0.55870287146663 79.904 > 85 93 Br 0.05479301524478 0.41666666666667 0.55870287146663 79.904 > 85 94 Br 0.55479301524478 0.41666666666667 0.55870287146663 79.904 > 85 95 Br 0.05479301524478 0.75000000000000 0.55870287146663 79.904 > 85 96 Br 0.55479301524478 0.75000000000000 0.55870287146663 79.904 > 85 97 Br 0.31223929990821 0.08333333333333 0.44028625591933 79.904 > 97 98 Br 0.81223929990821 0.08333333333333 0.44028625591933 79.904 > 97 99 Br 0.31223929990821 0.41666666666667 0.44028625591933 79.904 > 97 100 Br 0.81223929990821 0.41666666666667 0.44028625591933 79.904 > 97 101 Br 0.31223929990821 0.75000000000000 0.44028625591933 79.904 > 97 102 Br 0.81223929990821 0.75000000000000 0.44028625591933 79.904 > 97 103 Br 0.31223929990821 0.08333333333333 0.94028625591933 79.904 > 97 104 Br 0.81223929990821 0.08333333333333 0.94028625591933 79.904 > 97 105 Br 0.31223929990821 0.41666666666667 0.94028625591933 79.904 > 97 106 Br 0.81223929990821 0.41666666666667 0.94028625591933 79.904 > 97 107 Br 0.31223929990821 0.75000000000000 0.94028625591933 79.904 > 97 108 Br 0.81223929990821 0.75000000000000 0.94028625591933 79.904 > 97 109 Br 0.43776070009179 0.25000000000000 0.19028625591933 79.904 > 109 110 Br 0.93776070009179 0.25000000000000 0.19028625591933 79.904 > 109 111 Br 0.43776070009179 0.58333333333333 0.19028625591933 79.904 > 109 112 Br 0.93776070009179 0.58333333333333 0.19028625591933 79.904 > 109 113 Br 0.43776070009179 0.91666666666667 0.19028625591933 79.904 > 109 114 Br 0.93776070009179 0.91666666666667 0.19028625591933 79.904 > 109 115 Br 0.43776070009179 0.25000000000000 0.69028625591933 79.904 > 109 116 Br 0.93776070009179 0.25000000000000 0.69028625591933 79.904 > 109 117 Br 0.43776070009179 0.58333333333333 0.69028625591933 79.904 > 109 118 Br 0.93776070009179 0.58333333333333 0.69028625591933 79.904 > 109 119 Br 0.43776070009179 0.91666666666667 0.69028625591933 79.904 > 109 120 Br 0.93776070009179 0.91666666666667 0.69028625591933 79.904 > 109 121 Br 0.44520698475522 0.25000000000000 0.44129712853337 79.904 > 121 122 Br 0.94520698475522 0.25000000000000 0.44129712853337 79.904 > 121 123 Br 0.44520698475522 0.58333333333333 0.44129712853337 79.904 > 121 124 Br 0.94520698475522 0.58333333333333 0.44129712853337 79.904 > 121 125 Br 0.44520698475522 0.91666666666667 0.44129712853337 79.904 > 121 126 Br 0.94520698475522 0.91666666666667 0.44129712853337 79.904 > 121 127 Br 0.44520698475522 0.25000000000000 0.94129712853337 79.904 > 121 128 Br 0.94520698475522 0.25000000000000 0.94129712853337 79.904 > 121 129 Br 0.44520698475522 0.58333333333333 0.94129712853337 79.904 > 121 130 Br 0.94520698475522 0.58333333333333 0.94129712853337 79.904 > 121 131 Br 0.44520698475522 0.91666666666667 0.94129712853337 79.904 > 121 132 Br 0.94520698475522 0.91666666666667 0.94129712853337 79.904 > 121 133 Br 0.18776070009179 0.25000000000000 0.05971374408067 79.904 > 133 134 Br 0.68776070009179 0.25000000000000 0.05971374408067 79.904 > 133 135 Br 0.18776070009179 0.58333333333333 0.05971374408067 79.904 > 133 136 Br 0.68776070009179 0.58333333333333 0.05971374408067 79.904 > 133 137 Br 0.18776070009179 0.91666666666667 0.05971374408067 79.904 > 133 138 Br 0.68776070009179 0.91666666666667 0.05971374408067 79.904 > 133 139 Br 0.18776070009179 0.25000000000000 0.55971374408067 79.904 > 133 140 Br 0.68776070009179 0.25000000000000 0.55971374408067 79.904 > 133 141 Br 0.18776070009179 0.58333333333333 0.55971374408067 79.904 > 133 142 Br 0.68776070009179 0.58333333333333 0.55971374408067 79.904 > 133 143 Br 0.18776070009179 0.91666666666667 0.55971374408067 79.904 > 133 144 Br 0.68776070009179 0.91666666666667 0.55971374408067 79.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2600677 0.0000000 0.0000000 0.0000000 3.2644172 0.0000000 0.0000000 0.0000000 3.3014298 -------------------------- Born effective charges -------------------------- 1 Sr 2.3198200 0.0000000 -0.2209827 0.0000000 2.4315866 0.0000000 -0.0365668 0.0000000 2.3869111 2 Sr 2.3198200 0.0000000 -0.2209827 0.0000000 2.4315866 0.0000000 -0.0365668 0.0000000 2.3869111 3 Sr 2.3198200 0.0000000 0.2209827 0.0000000 2.4315866 0.0000000 0.0365668 0.0000000 2.3869111 4 Sr 2.3198200 0.0000000 0.2209827 0.0000000 2.4315866 0.0000000 0.0365668 0.0000000 2.3869111 5 Br -1.4063669 0.0000000 0.1115964 0.0000000 -1.1318303 0.0000000 0.1367294 0.0000000 -1.0909153 6 Br -1.4063669 0.0000000 0.1115964 0.0000000 -1.1318303 0.0000000 0.1367294 0.0000000 -1.0909153 7 Br -0.9134531 0.0000000 0.2600880 0.0000000 -1.2997563 0.0000000 0.2544722 0.0000000 -1.2959958 8 Br -1.4063669 0.0000000 -0.1115964 0.0000000 -1.1318303 0.0000000 -0.1367294 0.0000000 -1.0909153 9 Br -0.9134531 0.0000000 -0.2600880 0.0000000 -1.2997563 0.0000000 -0.2544722 0.0000000 -1.2959958 10 Br -0.9134531 0.0000000 0.2600880 0.0000000 -1.2997563 0.0000000 0.2544722 0.0000000 -1.2959958 11 Br -1.4063669 0.0000000 -0.1115964 0.0000000 -1.1318303 0.0000000 -0.1367294 0.0000000 -1.0909153 12 Br -0.9134531 0.0000000 -0.2600880 0.0000000 -1.2997563 0.0000000 -0.2544722 0.0000000 -1.2959958 ---------------------------------------------------------------------------- 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[ 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:46:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:46:22]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.232647190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.687758949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.712543109999999 Atomic positions (fractional): 1 Sr 0.83171535896769 0.25000000000000 0.13665253879445 87.620 2 Sr 0.16828464103231 0.75000000000000 0.86334746120555 87.620 3 Sr 0.33171535896769 0.25000000000000 0.36334746120555 87.620 4 Sr 0.66828464103231 0.75000000000000 0.63665253879445 87.620 5 Br 0.39041396951044 0.75000000000000 0.61740574293326 79.904 6 Br 0.60958603048956 0.25000000000000 0.38259425706674 79.904 7 Br 0.12447859981643 0.25000000000000 0.61942748816134 79.904 8 Br 0.10958603048956 0.25000000000000 0.11740574293326 79.904 9 Br 0.62447859981643 0.25000000000000 0.88057251183866 79.904 10 Br 0.87552140018357 0.75000000000000 0.38057251183866 79.904 11 Br 0.89041396951044 0.75000000000000 0.88259425706674 79.904 12 Br 0.37552140018357 0.75000000000000 0.11942748816134 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.465294380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.063276849999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.425086219999997 Atomic positions (fractional): 1 Sr 0.41585767948385 0.08333333333333 0.06832626939723 87.620 > 1 2 Sr 0.91585767948385 0.08333333333333 0.06832626939723 87.620 > 1 3 Sr 0.41585767948385 0.41666666666667 0.06832626939723 87.620 > 1 4 Sr 0.91585767948385 0.41666666666667 0.06832626939723 87.620 > 1 5 Sr 0.41585767948385 0.75000000000000 0.06832626939723 87.620 > 1 6 Sr 0.91585767948385 0.75000000000000 0.06832626939723 87.620 > 1 7 Sr 0.41585767948385 0.08333333333333 0.56832626939723 87.620 > 1 8 Sr 0.91585767948385 0.08333333333333 0.56832626939723 87.620 > 1 9 Sr 0.41585767948385 0.41666666666667 0.56832626939723 87.620 > 1 10 Sr 0.91585767948385 0.41666666666667 0.56832626939723 87.620 > 1 11 Sr 0.41585767948385 0.75000000000000 0.56832626939723 87.620 > 1 12 Sr 0.91585767948385 0.75000000000000 0.56832626939723 87.620 > 1 13 Sr 0.08414232051615 0.25000000000000 0.43167373060277 87.620 > 13 14 Sr 0.58414232051615 0.25000000000000 0.43167373060277 87.620 > 13 15 Sr 0.08414232051615 0.58333333333333 0.43167373060277 87.620 > 13 16 Sr 0.58414232051615 0.58333333333333 0.43167373060277 87.620 > 13 17 Sr 0.08414232051615 0.91666666666667 0.43167373060277 87.620 > 13 18 Sr 0.58414232051615 0.91666666666667 0.43167373060277 87.620 > 13 19 Sr 0.08414232051615 0.25000000000000 0.93167373060277 87.620 > 13 20 Sr 0.58414232051615 0.25000000000000 0.93167373060277 87.620 > 13 21 Sr 0.08414232051615 0.58333333333333 0.93167373060277 87.620 > 13 22 Sr 0.58414232051615 0.58333333333333 0.93167373060277 87.620 > 13 23 Sr 0.08414232051615 0.91666666666667 0.93167373060277 87.620 > 13 24 Sr 0.58414232051615 0.91666666666667 0.93167373060277 87.620 > 13 25 Sr 0.16585767948385 0.08333333333333 0.18167373060277 87.620 > 25 26 Sr 0.66585767948385 0.08333333333333 0.18167373060277 87.620 > 25 27 Sr 0.16585767948385 0.41666666666667 0.18167373060277 87.620 > 25 28 Sr 0.66585767948385 0.41666666666667 0.18167373060277 87.620 > 25 29 Sr 0.16585767948385 0.75000000000000 0.18167373060277 87.620 > 25 30 Sr 0.66585767948385 0.75000000000000 0.18167373060277 87.620 > 25 31 Sr 0.16585767948385 0.08333333333333 0.68167373060277 87.620 > 25 32 Sr 0.66585767948385 0.08333333333333 0.68167373060277 87.620 > 25 33 Sr 0.16585767948385 0.41666666666667 0.68167373060277 87.620 > 25 34 Sr 0.66585767948385 0.41666666666667 0.68167373060277 87.620 > 25 35 Sr 0.16585767948385 0.75000000000000 0.68167373060277 87.620 > 25 36 Sr 0.66585767948385 0.75000000000000 0.68167373060277 87.620 > 25 37 Sr 0.33414232051615 0.25000000000000 0.31832626939723 87.620 > 37 38 Sr 0.83414232051615 0.25000000000000 0.31832626939723 87.620 > 37 39 Sr 0.33414232051615 0.58333333333333 0.31832626939723 87.620 > 37 40 Sr 0.83414232051615 0.58333333333333 0.31832626939723 87.620 > 37 41 Sr 0.33414232051615 0.91666666666667 0.31832626939723 87.620 > 37 42 Sr 0.83414232051615 0.91666666666667 0.31832626939723 87.620 > 37 43 Sr 0.33414232051615 0.25000000000000 0.81832626939723 87.620 > 37 44 Sr 0.83414232051615 0.25000000000000 0.81832626939723 87.620 > 37 45 Sr 0.33414232051615 0.58333333333333 0.81832626939723 87.620 > 37 46 Sr 0.83414232051615 0.58333333333333 0.81832626939723 87.620 > 37 47 Sr 0.33414232051615 0.91666666666667 0.81832626939723 87.620 > 37 48 Sr 0.83414232051615 0.91666666666667 0.81832626939723 87.620 > 37 49 Br 0.19520698475522 0.25000000000000 0.30870287146663 79.904 > 49 50 Br 0.69520698475522 0.25000000000000 0.30870287146663 79.904 > 49 51 Br 0.19520698475522 0.58333333333333 0.30870287146663 79.904 > 49 52 Br 0.69520698475522 0.58333333333333 0.30870287146663 79.904 > 49 53 Br 0.19520698475522 0.91666666666667 0.30870287146663 79.904 > 49 54 Br 0.69520698475522 0.91666666666667 0.30870287146663 79.904 > 49 55 Br 0.19520698475522 0.25000000000000 0.80870287146663 79.904 > 49 56 Br 0.69520698475522 0.25000000000000 0.80870287146663 79.904 > 49 57 Br 0.19520698475522 0.58333333333333 0.80870287146663 79.904 > 49 58 Br 0.69520698475522 0.58333333333333 0.80870287146663 79.904 > 49 59 Br 0.19520698475522 0.91666666666667 0.80870287146663 79.904 > 49 60 Br 0.69520698475522 0.91666666666667 0.80870287146663 79.904 > 49 61 Br 0.30479301524478 0.08333333333333 0.19129712853337 79.904 > 61 62 Br 0.80479301524478 0.08333333333333 0.19129712853337 79.904 > 61 63 Br 0.30479301524478 0.41666666666667 0.19129712853337 79.904 > 61 64 Br 0.80479301524478 0.41666666666667 0.19129712853337 79.904 > 61 65 Br 0.30479301524478 0.75000000000000 0.19129712853337 79.904 > 61 66 Br 0.80479301524478 0.75000000000000 0.19129712853337 79.904 > 61 67 Br 0.30479301524478 0.08333333333333 0.69129712853337 79.904 > 61 68 Br 0.80479301524478 0.08333333333333 0.69129712853337 79.904 > 61 69 Br 0.30479301524478 0.41666666666667 0.69129712853337 79.904 > 61 70 Br 0.80479301524478 0.41666666666667 0.69129712853337 79.904 > 61 71 Br 0.30479301524478 0.75000000000000 0.69129712853337 79.904 > 61 72 Br 0.80479301524478 0.75000000000000 0.69129712853337 79.904 > 61 73 Br 0.06223929990821 0.08333333333333 0.30971374408067 79.904 > 73 74 Br 0.56223929990821 0.08333333333333 0.30971374408067 79.904 > 73 75 Br 0.06223929990821 0.41666666666667 0.30971374408067 79.904 > 73 76 Br 0.56223929990821 0.41666666666667 0.30971374408067 79.904 > 73 77 Br 0.06223929990821 0.75000000000000 0.30971374408067 79.904 > 73 78 Br 0.56223929990821 0.75000000000000 0.30971374408067 79.904 > 73 79 Br 0.06223929990821 0.08333333333333 0.80971374408067 79.904 > 73 80 Br 0.56223929990821 0.08333333333333 0.80971374408067 79.904 > 73 81 Br 0.06223929990821 0.41666666666667 0.80971374408067 79.904 > 73 82 Br 0.56223929990821 0.41666666666667 0.80971374408067 79.904 > 73 83 Br 0.06223929990821 0.75000000000000 0.80971374408067 79.904 > 73 84 Br 0.56223929990821 0.75000000000000 0.80971374408067 79.904 > 73 85 Br 0.05479301524478 0.08333333333333 0.05870287146663 79.904 > 85 86 Br 0.55479301524478 0.08333333333333 0.05870287146663 79.904 > 85 87 Br 0.05479301524478 0.41666666666667 0.05870287146663 79.904 > 85 88 Br 0.55479301524478 0.41666666666667 0.05870287146663 79.904 > 85 89 Br 0.05479301524478 0.75000000000000 0.05870287146663 79.904 > 85 90 Br 0.55479301524478 0.75000000000000 0.05870287146663 79.904 > 85 91 Br 0.05479301524478 0.08333333333333 0.55870287146663 79.904 > 85 92 Br 0.55479301524478 0.08333333333333 0.55870287146663 79.904 > 85 93 Br 0.05479301524478 0.41666666666667 0.55870287146663 79.904 > 85 94 Br 0.55479301524478 0.41666666666667 0.55870287146663 79.904 > 85 95 Br 0.05479301524478 0.75000000000000 0.55870287146663 79.904 > 85 96 Br 0.55479301524478 0.75000000000000 0.55870287146663 79.904 > 85 97 Br 0.31223929990821 0.08333333333333 0.44028625591933 79.904 > 97 98 Br 0.81223929990821 0.08333333333333 0.44028625591933 79.904 > 97 99 Br 0.31223929990821 0.41666666666667 0.44028625591933 79.904 > 97 100 Br 0.81223929990821 0.41666666666667 0.44028625591933 79.904 > 97 101 Br 0.31223929990821 0.75000000000000 0.44028625591933 79.904 > 97 102 Br 0.81223929990821 0.75000000000000 0.44028625591933 79.904 > 97 103 Br 0.31223929990821 0.08333333333333 0.94028625591933 79.904 > 97 104 Br 0.81223929990821 0.08333333333333 0.94028625591933 79.904 > 97 105 Br 0.31223929990821 0.41666666666667 0.94028625591933 79.904 > 97 106 Br 0.81223929990821 0.41666666666667 0.94028625591933 79.904 > 97 107 Br 0.31223929990821 0.75000000000000 0.94028625591933 79.904 > 97 108 Br 0.81223929990821 0.75000000000000 0.94028625591933 79.904 > 97 109 Br 0.43776070009179 0.25000000000000 0.19028625591933 79.904 > 109 110 Br 0.93776070009179 0.25000000000000 0.19028625591933 79.904 > 109 111 Br 0.43776070009179 0.58333333333333 0.19028625591933 79.904 > 109 112 Br 0.93776070009179 0.58333333333333 0.19028625591933 79.904 > 109 113 Br 0.43776070009179 0.91666666666667 0.19028625591933 79.904 > 109 114 Br 0.93776070009179 0.91666666666667 0.19028625591933 79.904 > 109 115 Br 0.43776070009179 0.25000000000000 0.69028625591933 79.904 > 109 116 Br 0.93776070009179 0.25000000000000 0.69028625591933 79.904 > 109 117 Br 0.43776070009179 0.58333333333333 0.69028625591933 79.904 > 109 118 Br 0.93776070009179 0.58333333333333 0.69028625591933 79.904 > 109 119 Br 0.43776070009179 0.91666666666667 0.69028625591933 79.904 > 109 120 Br 0.93776070009179 0.91666666666667 0.69028625591933 79.904 > 109 121 Br 0.44520698475522 0.25000000000000 0.44129712853337 79.904 > 121 122 Br 0.94520698475522 0.25000000000000 0.44129712853337 79.904 > 121 123 Br 0.44520698475522 0.58333333333333 0.44129712853337 79.904 > 121 124 Br 0.94520698475522 0.58333333333333 0.44129712853337 79.904 > 121 125 Br 0.44520698475522 0.91666666666667 0.44129712853337 79.904 > 121 126 Br 0.94520698475522 0.91666666666667 0.44129712853337 79.904 > 121 127 Br 0.44520698475522 0.25000000000000 0.94129712853337 79.904 > 121 128 Br 0.94520698475522 0.25000000000000 0.94129712853337 79.904 > 121 129 Br 0.44520698475522 0.58333333333333 0.94129712853337 79.904 > 121 130 Br 0.94520698475522 0.58333333333333 0.94129712853337 79.904 > 121 131 Br 0.44520698475522 0.91666666666667 0.94129712853337 79.904 > 121 132 Br 0.94520698475522 0.91666666666667 0.94129712853337 79.904 > 121 133 Br 0.18776070009179 0.25000000000000 0.05971374408067 79.904 > 133 134 Br 0.68776070009179 0.25000000000000 0.05971374408067 79.904 > 133 135 Br 0.18776070009179 0.58333333333333 0.05971374408067 79.904 > 133 136 Br 0.68776070009179 0.58333333333333 0.05971374408067 79.904 > 133 137 Br 0.18776070009179 0.91666666666667 0.05971374408067 79.904 > 133 138 Br 0.68776070009179 0.91666666666667 0.05971374408067 79.904 > 133 139 Br 0.18776070009179 0.25000000000000 0.55971374408067 79.904 > 133 140 Br 0.68776070009179 0.25000000000000 0.55971374408067 79.904 > 133 141 Br 0.18776070009179 0.58333333333333 0.55971374408067 79.904 > 133 142 Br 0.68776070009179 0.58333333333333 0.55971374408067 79.904 > 133 143 Br 0.18776070009179 0.91666666666667 0.55971374408067 79.904 > 133 144 Br 0.68776070009179 0.91666666666667 0.55971374408067 79.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2600677 0.0000000 0.0000000 0.0000000 3.2644172 0.0000000 0.0000000 0.0000000 3.3014298 -------------------------- Born effective charges -------------------------- 1 Sr 2.3198200 0.0000000 -0.2209827 0.0000000 2.4315866 0.0000000 -0.0365668 0.0000000 2.3869111 2 Sr 2.3198200 0.0000000 -0.2209827 0.0000000 2.4315866 0.0000000 -0.0365668 0.0000000 2.3869111 3 Sr 2.3198200 0.0000000 0.2209827 0.0000000 2.4315866 0.0000000 0.0365668 0.0000000 2.3869111 4 Sr 2.3198200 0.0000000 0.2209827 0.0000000 2.4315866 0.0000000 0.0365668 0.0000000 2.3869111 5 Br -1.4063669 0.0000000 0.1115964 0.0000000 -1.1318303 0.0000000 0.1367294 0.0000000 -1.0909153 6 Br -1.4063669 0.0000000 0.1115964 0.0000000 -1.1318303 0.0000000 0.1367294 0.0000000 -1.0909153 7 Br -0.9134531 0.0000000 0.2600880 0.0000000 -1.2997563 0.0000000 0.2544722 0.0000000 -1.2959958 8 Br -1.4063669 0.0000000 -0.1115964 0.0000000 -1.1318303 0.0000000 -0.1367294 0.0000000 -1.0909153 9 Br -0.9134531 0.0000000 -0.2600880 0.0000000 -1.2997563 0.0000000 -0.2544722 0.0000000 -1.2959958 10 Br -0.9134531 0.0000000 0.2600880 0.0000000 -1.2997563 0.0000000 0.2544722 0.0000000 -1.2959958 11 Br -1.4063669 0.0000000 -0.1115964 0.0000000 -1.1318303 0.0000000 -0.1367294 0.0000000 -1.0909153 12 Br -0.9134531 0.0000000 -0.2600880 0.0000000 -1.2997563 0.0000000 -0.2544722 0.0000000 -1.2959958 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 6 ] 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: 0.56, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 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 0.837 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 12.794 0.000 0.000) 12.794 0.375 ( 16.439 0.000 0.000) 16.439 0.620 ( 25.470 0.000 0.000) 25.470 0.771 ( -4.816 0.000 0.000) 4.816 1.001 ( -10.173 0.000 0.000) 10.173 1.483 ( -7.336 0.000 0.000) 7.336 1.552 ( 3.510 0.000 0.000) 3.510 1.621 ( 0.462 0.000 0.000) 0.462 1.660 ( -1.086 0.000 0.000) 1.086 1.930 ( -12.019 0.000 0.000) 12.019 2.155 ( 3.172 0.000 0.000) 3.172 2.261 ( -3.669 0.000 0.000) 3.669 2.369 ( 1.484 0.000 0.000) 1.484 2.461 ( -1.866 0.000 0.000) 1.866 2.522 ( 1.488 0.000 0.000) 1.488 2.624 ( 1.186 0.000 0.000) 1.186 2.816 ( 1.468 0.000 0.000) 1.468 2.883 ( -1.003 0.000 0.000) 1.003 2.942 ( 5.387 0.000 0.000) 5.387 3.097 ( 1.017 0.000 0.000) 1.017 3.268 ( -5.513 0.000 0.000) 5.513 3.329 ( -8.380 0.000 0.000) 8.380 3.671 ( 1.325 0.000 0.000) 1.325 3.672 ( 3.650 0.000 0.000) 3.650 3.782 ( 0.026 0.000 0.000) 0.026 3.809 ( 0.204 0.000 0.000) 0.204 3.816 ( -0.038 0.000 0.000) 0.038 3.865 ( 0.302 0.000 0.000) 0.302 3.866 ( -1.370 0.000 0.000) 1.370 3.879 ( -0.156 0.000 0.000) 0.156 4.102 ( -2.013 0.000 0.000) 2.013 4.157 ( -1.884 0.000 0.000) 1.884 4.365 ( 0.511 0.000 0.000) 0.511 4.424 ( -1.189 0.000 0.000) 1.189 4.786 ( 11.538 0.000 0.000) 11.538 5.271 ( -7.017 0.000 0.000) 7.017 ======================= Grid point 2 (3/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -11.126 0.000 0.000) 11.126 0.559 ( 11.126 0.000 0.000) 11.126 0.721 ( -14.396 0.000 0.000) 14.396 0.721 ( 14.396 0.000 0.000) 14.396 1.175 ( -20.527 0.000 0.000) 20.527 1.175 ( 20.527 0.000 0.000) 20.527 1.621 ( -2.449 0.000 0.000) 2.449 1.621 ( 2.449 0.000 0.000) 2.449 1.693 ( -6.837 0.000 0.000) 6.837 1.693 ( 6.837 0.000 0.000) 6.837 2.208 ( -1.727 0.000 0.000) 1.727 2.208 ( 1.727 0.000 0.000) 1.727 2.412 ( -2.264 0.000 0.000) 2.264 2.412 ( 2.264 0.000 0.000) 2.264 2.592 ( -3.599 0.000 0.000) 3.599 2.592 ( 3.599 0.000 0.000) 3.599 2.852 ( -1.649 0.000 0.000) 1.649 2.852 ( 1.649 0.000 0.000) 1.649 3.109 ( -9.088 0.000 0.000) 9.088 3.109 ( 9.088 0.000 0.000) 9.088 3.154 ( -4.655 0.000 0.000) 4.655 3.154 ( 4.655 0.000 0.000) 4.655 3.696 ( -0.591 0.000 0.000) 0.591 3.696 ( 0.591 0.000 0.000) 0.591 3.814 ( -0.154 0.000 0.000) 0.154 3.814 ( 0.154 0.000 0.000) 0.154 3.824 ( -2.426 0.000 0.000) 2.426 3.824 ( 2.426 0.000 0.000) 2.426 3.873 ( -0.336 0.000 0.000) 0.336 3.873 ( 0.336 0.000 0.000) 0.336 4.107 ( -2.007 0.000 0.000) 2.007 4.107 ( 2.007 0.000 0.000) 2.007 4.388 ( -1.563 0.000 0.000) 1.563 4.388 ( 1.563 0.000 0.000) 1.563 5.057 ( -11.650 0.000 0.000) 11.650 5.057 ( 11.650 0.000 0.000) 11.650 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 14.909 0.000) 14.909 0.331 ( 0.000 16.891 0.000) 16.891 0.511 ( 0.000 25.730 0.000) 25.730 0.870 ( 0.000 3.377 0.000) 3.377 1.198 ( 0.000 6.607 0.000) 6.607 1.463 ( 0.000 -1.321 0.000) 1.321 1.625 ( 0.000 2.561 0.000) 2.561 1.673 ( 0.000 8.987 0.000) 8.987 1.777 ( 0.000 9.707 0.000) 9.707 2.064 ( 0.000 -1.142 0.000) 1.142 2.102 ( 0.000 -0.508 0.000) 0.508 2.317 ( 0.000 -0.984 0.000) 0.984 2.394 ( 0.000 2.323 0.000) 2.323 2.470 ( 0.000 -1.194 0.000) 1.194 2.498 ( 0.000 -1.639 0.000) 1.639 2.598 ( 0.000 1.740 0.000) 1.740 2.833 ( 0.000 -1.227 0.000) 1.227 2.840 ( 0.000 -0.801 0.000) 0.801 2.887 ( 0.000 -0.756 0.000) 0.756 3.087 ( 0.000 -0.171 0.000) 0.171 3.259 ( 0.000 -6.743 0.000) 6.743 3.359 ( 0.000 -7.085 0.000) 7.085 3.577 ( 0.000 -0.923 0.000) 0.923 3.618 ( 0.000 -2.068 0.000) 2.068 3.706 ( 0.000 -4.280 0.000) 4.280 3.824 ( 0.000 -0.660 0.000) 0.660 3.842 ( 0.000 2.955 0.000) 2.955 3.878 ( 0.000 -0.372 0.000) 0.372 3.907 ( 0.000 2.269 0.000) 2.269 3.999 ( 0.000 5.646 0.000) 5.646 4.167 ( 0.000 -1.095 0.000) 1.095 4.217 ( 0.000 7.275 0.000) 7.275 4.378 ( 0.000 -5.016 0.000) 5.016 4.440 ( 0.000 -5.388 0.000) 5.388 4.620 ( 0.000 -1.115 0.000) 1.115 5.289 ( 0.000 -2.877 0.000) 2.877 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 8.837 10.325 0.000) 13.590 0.425 ( 12.213 8.511 0.000) 14.886 0.803 ( -4.348 5.506 0.000) 7.016 0.846 ( 19.232 15.719 0.000) 24.839 1.047 ( -11.321 4.392 0.000) 12.143 1.481 ( -1.749 1.831 0.000) 2.533 1.623 ( 0.559 1.012 0.000) 1.156 1.672 ( 0.742 9.609 0.000) 9.637 1.758 ( -1.498 9.099 0.000) 9.221 1.934 ( -11.124 0.310 0.000) 11.128 2.145 ( 3.303 0.006 0.000) 3.303 2.266 ( -3.400 0.673 0.000) 3.466 2.378 ( 0.551 0.822 0.000) 0.989 2.446 ( -1.586 -1.429 0.000) 2.135 2.517 ( 1.926 -0.613 0.000) 2.021 2.623 ( 0.381 0.124 0.000) 0.401 2.818 ( 0.157 -0.384 0.000) 0.415 2.873 ( -1.206 -1.046 0.000) 1.597 2.932 ( 5.962 -1.201 0.000) 6.082 3.071 ( 0.242 -1.470 0.000) 1.490 3.211 ( -4.154 -5.529 0.000) 6.915 3.268 ( -6.749 -4.925 0.000) 8.355 3.617 ( 2.092 -3.563 0.000) 4.132 3.646 ( 1.135 -2.495 0.000) 2.741 3.744 ( 3.051 -1.741 0.000) 3.513 3.799 ( -0.067 -0.775 0.000) 0.778 3.850 ( 0.464 2.640 0.000) 2.681 3.861 ( -1.632 -0.241 0.000) 1.649 3.903 ( -0.046 2.102 0.000) 2.103 3.982 ( -2.818 7.711 0.000) 8.210 4.103 ( -3.921 0.418 0.000) 3.944 4.161 ( -1.220 -0.419 0.000) 1.290 4.355 ( -2.821 -2.766 0.000) 3.951 4.367 ( -1.283 -5.614 0.000) 5.758 4.805 ( 12.433 1.747 0.000) 12.555 5.263 ( -4.923 -1.540 0.000) 5.158 ======================= Grid point 7 (6/72) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -9.162 6.074 0.000) 10.993 0.620 ( 9.162 6.074 0.000) 10.993 0.751 ( -14.223 3.652 0.000) 14.685 0.751 ( 14.223 3.652 0.000) 14.685 1.282 ( -16.332 9.866 0.000) 19.081 1.282 ( 16.332 9.866 0.000) 19.081 1.692 ( -5.223 1.964 0.000) 5.580 1.692 ( 5.223 1.964 0.000) 5.580 1.719 ( -0.447 7.353 0.000) 7.367 1.719 ( 0.447 7.353 0.000) 7.367 2.207 ( -2.240 0.368 0.000) 2.270 2.207 ( 2.240 0.368 0.000) 2.270 2.408 ( -1.738 -0.691 0.000) 1.870 2.408 ( 1.738 -0.691 0.000) 1.870 2.586 ( -3.396 -0.188 0.000) 3.401 2.586 ( 3.396 -0.188 0.000) 3.401 2.840 ( -1.538 -1.318 0.000) 2.026 2.840 ( 1.538 -1.318 0.000) 2.026 3.091 ( -7.849 -1.694 0.000) 8.030 3.091 ( 7.849 -1.694 0.000) 8.030 3.116 ( -3.915 -3.518 0.000) 5.263 3.116 ( 3.915 -3.518 0.000) 5.263 3.648 ( -0.744 -3.483 0.000) 3.562 3.648 ( 0.744 -3.483 0.000) 3.562 3.812 ( -2.638 -0.381 0.000) 2.665 3.812 ( 2.638 -0.381 0.000) 2.665 3.836 ( -2.270 0.727 0.000) 2.384 3.836 ( 2.270 0.727 0.000) 2.384 3.909 ( -1.286 3.182 0.000) 3.432 3.909 ( 1.286 3.182 0.000) 3.432 4.113 ( -2.518 0.267 0.000) 2.532 4.113 ( 2.518 0.267 0.000) 2.532 4.339 ( -0.758 -4.894 0.000) 4.952 4.339 ( 0.758 -4.894 0.000) 4.952 5.077 ( -11.042 1.367 0.000) 11.126 5.077 ( 11.042 1.367 0.000) 11.126 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 15.114 0.000) 15.114 0.651 ( 0.000 15.974 0.000) 15.974 0.962 ( 0.000 8.638 0.000) 8.638 0.989 ( 0.000 20.561 0.000) 20.561 1.362 ( 0.000 9.716 0.000) 9.716 1.456 ( 0.000 0.500 0.000) 0.500 1.700 ( 0.000 5.020 0.000) 5.020 1.862 ( 0.000 9.662 0.000) 9.662 1.991 ( 0.000 10.409 0.000) 10.409 2.031 ( 0.000 -2.186 0.000) 2.186 2.087 ( 0.000 -1.020 0.000) 1.020 2.310 ( 0.000 0.012 0.000) 0.012 2.432 ( 0.000 1.456 0.000) 1.456 2.457 ( 0.000 0.629 0.000) 0.629 2.465 ( 0.000 -1.351 0.000) 1.351 2.631 ( 0.000 1.195 0.000) 1.195 2.788 ( 0.000 -3.555 0.000) 3.555 2.806 ( 0.000 -3.022 0.000) 3.022 2.861 ( 0.000 -2.117 0.000) 2.117 3.083 ( 0.000 -0.226 0.000) 0.226 3.107 ( 0.000 -8.206 0.000) 8.206 3.268 ( 0.000 -0.915 0.000) 0.915 3.552 ( 0.000 -1.626 0.000) 1.626 3.559 ( 0.000 -4.040 0.000) 4.040 3.627 ( 0.000 -4.089 0.000) 4.089 3.820 ( 0.000 0.281 0.000) 0.281 3.871 ( 0.000 -0.331 0.000) 0.331 3.896 ( 0.000 2.135 0.000) 2.135 3.962 ( 0.000 3.538 0.000) 3.538 4.050 ( 0.000 0.856 0.000) 0.856 4.138 ( 0.000 -1.907 0.000) 1.907 4.240 ( 0.000 -8.526 0.000) 8.526 4.300 ( 0.000 -8.480 0.000) 8.480 4.398 ( 0.000 9.443 0.000) 9.443 4.601 ( 0.000 -0.810 0.000) 0.810 5.205 ( 0.000 -5.775 0.000) 5.775 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 5.151 13.385 0.000) 14.342 0.669 ( 4.746 14.811 0.000) 15.553 0.917 ( -4.347 7.356 0.000) 8.544 1.154 ( -12.317 6.375 0.000) 13.869 1.195 ( 14.746 17.883 0.000) 23.178 1.558 ( 2.733 5.703 0.000) 6.324 1.668 ( -1.137 3.410 0.000) 3.594 1.871 ( 0.933 9.610 0.000) 9.656 1.937 ( -8.381 0.216 0.000) 8.384 1.953 ( -1.799 9.167 0.000) 9.342 2.171 ( 4.237 2.703 0.000) 5.026 2.286 ( -1.911 1.024 0.000) 2.168 2.396 ( -1.848 1.057 0.000) 2.129 2.427 ( -2.114 0.093 0.000) 2.116 2.498 ( 3.440 -1.102 0.000) 3.612 2.639 ( -0.006 1.591 0.000) 1.591 2.788 ( 0.349 -2.739 0.000) 2.761 2.838 ( -1.825 -2.649 0.000) 3.217 2.889 ( 6.052 -3.405 0.000) 6.944 3.053 ( -1.700 -0.591 0.000) 1.800 3.081 ( -2.047 -7.098 0.000) 7.388 3.187 ( -5.863 -2.860 0.000) 6.524 3.558 ( 0.963 -2.609 0.000) 2.781 3.576 ( 1.031 -4.643 0.000) 4.756 3.713 ( 5.297 -1.377 0.000) 5.473 3.795 ( -0.852 0.305 0.000) 0.905 3.860 ( -1.233 0.220 0.000) 1.252 3.892 ( -0.610 1.359 0.000) 1.490 3.958 ( 0.205 3.687 0.000) 3.693 4.064 ( 1.309 0.365 0.000) 1.359 4.139 ( -0.291 -1.653 0.000) 1.678 4.153 ( -11.678 3.480 0.000) 12.186 4.233 ( -1.464 -6.066 0.000) 6.240 4.250 ( -3.039 -7.286 0.000) 7.894 4.841 ( 12.777 1.526 0.000) 12.868 5.201 ( -1.905 -4.806 0.000) 5.170 ======================= Grid point 12 (9/72) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -6.774 10.252 0.000) 12.288 0.783 ( 6.774 10.252 0.000) 12.288 0.874 ( -11.932 8.827 0.000) 14.842 0.874 ( 11.932 8.827 0.000) 14.842 1.504 ( -9.433 11.837 0.000) 15.135 1.504 ( 9.433 11.837 0.000) 15.135 1.717 ( -7.113 1.526 0.000) 7.275 1.717 ( 7.113 1.526 0.000) 7.275 1.912 ( -2.005 10.176 0.000) 10.372 1.912 ( 2.005 10.176 0.000) 10.372 2.239 ( -2.292 2.961 0.000) 3.745 2.239 ( 2.292 2.961 0.000) 3.745 2.386 ( -1.000 -1.205 0.000) 1.566 2.386 ( 1.000 -1.205 0.000) 1.566 2.597 ( -4.019 1.296 0.000) 4.222 2.597 ( 4.019 1.296 0.000) 4.222 2.801 ( -1.060 -2.597 0.000) 2.806 2.801 ( 1.060 -2.597 0.000) 2.806 3.034 ( -4.168 -4.300 0.000) 5.989 3.034 ( 4.168 -4.300 0.000) 5.989 3.049 ( -3.777 -2.967 0.000) 4.803 3.049 ( 3.777 -2.967 0.000) 4.803 3.581 ( -0.676 -3.609 0.000) 3.672 3.581 ( 0.676 -3.609 0.000) 3.672 3.804 ( -1.909 -0.541 0.000) 1.985 3.804 ( 1.909 -0.541 0.000) 1.985 3.842 ( -2.773 0.257 0.000) 2.785 3.842 ( 2.773 0.257 0.000) 2.785 3.984 ( -2.864 4.435 0.000) 5.280 3.984 ( 2.864 4.435 0.000) 5.280 4.108 ( -2.305 -0.809 0.000) 2.443 4.108 ( 2.305 -0.809 0.000) 2.443 4.215 ( -0.031 -7.145 0.000) 7.145 4.215 ( 0.031 -7.145 0.000) 7.145 5.084 ( -8.510 -1.044 0.000) 8.574 5.084 ( 8.510 -1.044 0.000) 8.574 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 15.664 0.000) 15.664 0.947 ( 0.000 14.421 0.000) 14.421 1.119 ( 0.000 9.379 0.000) 9.379 1.372 ( 0.000 16.333 0.000) 16.333 1.481 ( 0.000 2.122 0.000) 2.122 1.559 ( 0.000 10.328 0.000) 10.328 1.811 ( 0.000 6.134 0.000) 6.134 1.980 ( 0.000 -2.975 0.000) 2.975 2.022 ( 0.000 6.323 0.000) 6.323 2.063 ( 0.000 -1.300 0.000) 1.300 2.109 ( 0.000 1.212 0.000) 1.212 2.296 ( 0.000 -2.112 0.000) 2.112 2.447 ( 0.000 0.122 0.000) 0.122 2.465 ( 0.000 1.867 0.000) 1.867 2.516 ( 0.000 3.953 0.000) 3.953 2.641 ( 0.000 0.066 0.000) 0.066 2.694 ( 0.000 -6.124 0.000) 6.124 2.727 ( 0.000 -3.901 0.000) 3.901 2.799 ( 0.000 -4.274 0.000) 4.274 2.957 ( 0.000 -7.136 0.000) 7.136 3.080 ( 0.000 -0.031 0.000) 0.031 3.335 ( 0.000 7.079 0.000) 7.079 3.464 ( 0.000 -5.663 0.000) 5.663 3.515 ( 0.000 -2.086 0.000) 2.086 3.549 ( 0.000 -3.716 0.000) 3.716 3.835 ( 0.000 1.237 0.000) 1.237 3.867 ( 0.000 0.005 0.000) 0.005 3.915 ( 0.000 -0.441 0.000) 0.441 4.050 ( 0.000 5.687 0.000) 5.687 4.056 ( 0.000 -0.073 0.000) 0.073 4.086 ( 0.000 -6.139 0.000) 6.139 4.096 ( 0.000 -2.360 0.000) 2.360 4.136 ( 0.000 -7.783 0.000) 7.783 4.546 ( 0.000 5.461 0.000) 5.461 4.588 ( 0.000 -0.574 0.000) 0.574 5.065 ( 0.000 -8.604 0.000) 8.604 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 3.181 14.782 0.000) 15.121 0.958 ( 2.282 14.405 0.000) 14.584 1.092 ( -2.567 10.757 0.000) 11.059 1.288 ( -10.286 7.332 0.000) 12.631 1.499 ( 9.678 12.409 0.000) 15.737 1.686 ( 4.324 7.178 0.000) 8.380 1.748 ( -2.650 4.737 0.000) 5.428 1.911 ( -5.529 -1.609 0.000) 5.759 2.047 ( 1.550 6.942 0.000) 7.113 2.061 ( 0.440 2.273 0.000) 2.315 2.234 ( 6.272 2.582 0.000) 6.782 2.279 ( -0.762 -2.192 0.000) 2.320 2.423 ( -1.799 1.365 0.000) 2.258 2.447 ( -3.016 0.930 0.000) 3.156 2.506 ( 2.207 2.659 0.000) 3.456 2.674 ( 1.619 1.530 0.000) 2.227 2.716 ( 2.266 -4.520 0.000) 5.056 2.769 ( -2.369 -4.454 0.000) 5.045 2.803 ( 5.510 -4.768 0.000) 7.287 2.953 ( 0.071 -5.964 0.000) 5.964 3.043 ( -2.923 -0.486 0.000) 2.963 3.164 ( -10.106 0.676 0.000) 10.128 3.471 ( 0.786 -6.005 0.000) 6.057 3.512 ( 0.079 -2.381 0.000) 2.382 3.694 ( 7.243 -0.492 0.000) 7.259 3.809 ( -1.494 1.120 0.000) 1.868 3.867 ( -0.380 0.321 0.000) 0.498 3.896 ( -1.926 -1.091 0.000) 2.214 4.043 ( -0.827 -2.389 0.000) 2.528 4.052 ( 0.612 6.244 0.000) 6.274 4.090 ( 0.338 -3.133 0.000) 3.151 4.099 ( 0.038 -3.237 0.000) 3.237 4.108 ( -1.874 -5.644 0.000) 5.947 4.279 ( -10.811 5.204 0.000) 11.998 4.849 ( 10.792 -1.003 0.000) 10.838 5.078 ( 0.156 -7.834 0.000) 7.836 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -3.850 12.092 0.000) 12.690 1.002 ( 3.850 12.092 0.000) 12.690 1.082 ( -7.293 12.218 0.000) 14.230 1.082 ( 7.293 12.218 0.000) 14.230 1.712 ( -3.996 9.191 0.000) 10.022 1.712 ( 3.996 9.191 0.000) 10.022 1.747 ( -5.983 1.330 0.000) 6.129 1.747 ( 5.983 1.330 0.000) 6.129 2.070 ( -0.075 5.668 0.000) 5.669 2.070 ( 0.075 5.668 0.000) 5.669 2.291 ( -1.007 0.831 0.000) 1.305 2.291 ( 1.007 0.831 0.000) 1.305 2.390 ( -0.108 2.309 0.000) 2.312 2.390 ( 0.108 2.309 0.000) 2.312 2.621 ( -5.898 0.519 0.000) 5.921 2.621 ( 5.898 0.519 0.000) 5.921 2.747 ( -0.171 -2.556 0.000) 2.561 2.747 ( 0.171 -2.556 0.000) 2.561 2.959 ( -7.959 -3.755 0.000) 8.800 2.959 ( 7.959 -3.755 0.000) 8.800 2.978 ( -2.037 -3.411 0.000) 3.973 2.978 ( 2.037 -3.411 0.000) 3.973 3.499 ( -1.303 -4.995 0.000) 5.162 3.499 ( 1.303 -4.995 0.000) 5.162 3.794 ( -0.932 -0.309 0.000) 0.982 3.794 ( 0.932 -0.309 0.000) 0.982 3.852 ( -0.110 0.598 0.000) 0.608 3.852 ( 0.110 0.598 0.000) 0.608 4.046 ( -1.295 -1.690 0.000) 2.130 4.046 ( 1.295 -1.690 0.000) 2.130 4.097 ( -0.038 -0.400 0.000) 0.401 4.097 ( 0.038 -0.400 0.000) 0.401 4.119 ( -3.676 2.060 0.000) 4.214 4.119 ( 3.676 2.060 0.000) 4.214 5.029 ( -5.113 -4.727 0.000) 6.963 5.029 ( 5.113 -4.727 0.000) 6.963 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 16.260 0.000) 16.260 1.206 ( 0.000 12.238 0.000) 12.238 1.326 ( 0.000 11.699 0.000) 11.699 1.537 ( 0.000 3.536 0.000) 3.536 1.589 ( 0.000 5.625 0.000) 5.625 1.745 ( 0.000 7.553 0.000) 7.553 1.916 ( 0.000 3.179 0.000) 3.179 1.931 ( 0.000 -0.900 0.000) 0.900 2.050 ( 0.000 0.344 0.000) 0.344 2.070 ( 0.000 -3.384 0.000) 3.384 2.080 ( 0.000 -2.288 0.000) 2.288 2.232 ( 0.000 -2.942 0.000) 2.942 2.438 ( 0.000 -0.765 0.000) 0.765 2.473 ( 0.000 -7.294 0.000) 7.294 2.544 ( 0.000 2.186 0.000) 2.186 2.564 ( 0.000 -2.959 0.000) 2.959 2.631 ( 0.000 -2.052 0.000) 2.052 2.717 ( 0.000 -2.858 0.000) 2.858 2.744 ( 0.000 3.969 0.000) 3.969 2.836 ( 0.000 -5.128 0.000) 5.128 3.085 ( 0.000 0.684 0.000) 0.684 3.341 ( 0.000 -6.975 0.000) 6.975 3.475 ( 0.000 -1.909 0.000) 1.909 3.478 ( 0.000 0.082 0.000) 0.082 3.516 ( 0.000 6.963 0.000) 6.963 3.862 ( 0.000 1.356 0.000) 1.356 3.870 ( 0.000 0.253 0.000) 0.253 3.875 ( 0.000 -3.111 0.000) 3.111 4.018 ( 0.000 -4.121 0.000) 4.121 4.026 ( 0.000 -0.700 0.000) 0.700 4.048 ( 0.000 -2.458 0.000) 2.458 4.050 ( 0.000 -0.452 0.000) 0.452 4.193 ( 0.000 9.172 0.000) 9.172 4.580 ( 0.000 -0.116 0.000) 0.116 4.610 ( 0.000 1.326 0.000) 1.326 4.873 ( 0.000 -11.053 0.000) 11.053 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 1.841 15.582 0.000) 15.690 1.214 ( 1.133 12.019 0.000) 12.072 1.330 ( -0.188 13.212 0.000) 13.214 1.435 ( -6.178 7.689 0.000) 9.864 1.645 ( 4.386 2.795 0.000) 5.201 1.821 ( 3.631 5.325 0.000) 6.445 1.845 ( -1.638 4.435 0.000) 4.728 1.865 ( -4.580 -2.474 0.000) 5.206 2.082 ( 1.791 0.809 0.000) 1.965 2.134 ( 4.099 0.373 0.000) 4.115 2.208 ( -1.491 -3.718 0.000) 4.006 2.234 ( 8.094 -2.690 0.000) 8.530 2.433 ( -0.117 0.098 0.000) 0.153 2.443 ( -1.842 -2.833 0.000) 3.379 2.532 ( -0.208 -2.019 0.000) 2.030 2.640 ( 5.921 -0.225 0.000) 5.925 2.662 ( 0.581 -5.031 0.000) 5.064 2.703 ( -0.220 0.341 0.000) 0.406 2.765 ( 1.920 1.134 0.000) 2.230 2.844 ( 1.054 -5.262 0.000) 5.367 3.040 ( -3.560 0.550 0.000) 3.602 3.214 ( -12.950 4.061 0.000) 13.572 3.345 ( 0.703 -7.009 0.000) 7.044 3.457 ( -2.203 -3.381 0.000) 4.035 3.703 ( 6.834 1.554 0.000) 7.008 3.834 ( -1.751 1.382 0.000) 2.231 3.861 ( -0.971 -2.124 0.000) 2.336 3.870 ( -0.303 0.018 0.000) 0.304 4.008 ( -0.565 -3.077 0.000) 3.128 4.013 ( -0.813 -0.345 0.000) 0.883 4.057 ( 0.462 -2.352 0.000) 2.397 4.059 ( 0.431 -1.094 0.000) 1.176 4.210 ( 1.547 9.921 0.000) 10.040 4.389 ( -7.688 6.434 0.000) 10.025 4.796 ( 7.299 -4.440 0.000) 8.543 4.899 ( 1.545 -10.554 0.000) 10.666 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -0.049 12.461 0.000) 12.461 1.243 ( 0.049 12.461 0.000) 12.461 1.332 ( -1.989 13.205 0.000) 13.354 1.332 ( 1.989 13.205 0.000) 13.354 1.753 ( -5.054 -1.031 0.000) 5.158 1.753 ( 5.054 -1.031 0.000) 5.158 1.852 ( -0.678 4.891 0.000) 4.938 1.852 ( 0.678 4.891 0.000) 4.938 2.134 ( -2.563 1.260 0.000) 2.856 2.134 ( 2.563 1.260 0.000) 2.856 2.265 ( -4.205 -3.355 0.000) 5.379 2.265 ( 4.205 -3.355 0.000) 5.379 2.432 ( -0.241 1.121 0.000) 1.146 2.432 ( 0.241 1.121 0.000) 1.146 2.592 ( -4.866 -3.401 0.000) 5.937 2.592 ( 4.866 -3.401 0.000) 5.937 2.723 ( -0.212 0.004 0.000) 0.212 2.723 ( 0.212 0.004 0.000) 0.212 2.860 ( -3.452 -5.219 0.000) 6.258 2.860 ( 3.452 -5.219 0.000) 6.258 2.986 ( -3.045 3.963 0.000) 4.998 2.986 ( 3.045 3.963 0.000) 4.998 3.388 ( -3.174 -6.301 0.000) 7.056 3.388 ( 3.174 -6.301 0.000) 7.056 3.797 ( -2.040 0.659 0.000) 2.144 3.797 ( 2.040 0.659 0.000) 2.144 3.856 ( -0.715 -0.375 0.000) 0.807 3.856 ( 0.715 -0.375 0.000) 0.807 4.001 ( -0.088 -1.188 0.000) 1.192 4.001 ( 0.088 -1.188 0.000) 1.192 4.063 ( -0.052 -1.822 0.000) 1.822 4.063 ( 0.052 -1.822 0.000) 1.822 4.265 ( -3.672 10.011 0.000) 10.663 4.265 ( 3.672 10.011 0.000) 10.663 4.901 ( -2.043 -8.323 0.000) 8.570 4.901 ( 2.043 -8.323 0.000) 8.570 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 9.056 0.000) 9.056 1.492 ( 0.000 13.805 0.000) 13.805 1.517 ( 0.000 2.507 0.000) 2.507 1.602 ( 0.000 2.000 0.000) 2.000 1.646 ( 0.000 6.290 0.000) 6.290 1.786 ( 0.000 -0.632 0.000) 0.632 1.844 ( 0.000 -9.601 0.000) 9.601 1.896 ( 0.000 -11.479 0.000) 11.479 2.019 ( 0.000 8.258 0.000) 8.258 2.078 ( 0.000 2.042 0.000) 2.042 2.091 ( 0.000 1.538 0.000) 1.538 2.166 ( 0.000 -5.718 0.000) 5.718 2.361 ( 0.000 -1.962 0.000) 1.962 2.417 ( 0.000 -6.296 0.000) 6.296 2.455 ( 0.000 3.214 0.000) 3.214 2.546 ( 0.000 -5.434 0.000) 5.434 2.698 ( 0.000 7.117 0.000) 7.117 2.714 ( 0.000 1.577 0.000) 1.577 2.759 ( 0.000 -3.022 0.000) 3.022 2.782 ( 0.000 -0.981 0.000) 0.981 3.115 ( 0.000 2.822 0.000) 2.822 3.206 ( 0.000 -6.374 0.000) 6.374 3.449 ( 0.000 -0.684 0.000) 0.684 3.451 ( 0.000 -0.903 0.000) 0.903 3.682 ( 0.000 7.808 0.000) 7.808 3.803 ( 0.000 -4.668 0.000) 4.668 3.876 ( 0.000 0.318 0.000) 0.318 3.879 ( 0.000 0.224 0.000) 0.224 3.980 ( 0.000 0.042 0.000) 0.042 4.004 ( 0.000 -2.023 0.000) 2.023 4.028 ( 0.000 0.507 0.000) 0.507 4.040 ( 0.000 -0.613 0.000) 0.613 4.401 ( 0.000 12.015 0.000) 12.015 4.588 ( 0.000 0.913 0.000) 0.913 4.609 ( 0.000 -0.982 0.000) 0.982 4.643 ( 0.000 -12.498 0.000) 12.498 ======================= Grid point 26 (17/72) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 1.092 9.227 0.000) 9.291 1.498 ( -0.070 12.464 0.000) 12.465 1.529 ( 0.930 1.969 0.000) 2.177 1.570 ( -1.861 5.011 0.000) 5.345 1.683 ( 2.390 6.471 0.000) 6.898 1.784 ( -1.534 -2.572 0.000) 2.995 1.850 ( 0.672 -5.546 0.000) 5.587 1.857 ( -0.770 -5.906 0.000) 5.956 2.094 ( 4.507 1.656 0.000) 4.802 2.109 ( 1.627 1.872 0.000) 2.480 2.157 ( 4.280 -3.691 0.000) 5.651 2.166 ( -0.121 -3.247 0.000) 3.249 2.388 ( 2.723 -0.400 0.000) 2.752 2.441 ( 2.383 -4.978 0.000) 5.519 2.463 ( 0.537 3.432 0.000) 3.474 2.554 ( 0.115 -5.495 0.000) 5.496 2.719 ( 1.666 5.036 0.000) 5.305 2.721 ( 0.561 1.268 0.000) 1.386 2.761 ( 0.423 -3.122 0.000) 3.150 2.780 ( -0.149 -0.869 0.000) 0.881 3.084 ( -1.882 4.392 0.000) 4.779 3.203 ( 0.351 -7.301 0.000) 7.309 3.301 ( -9.899 4.569 0.000) 10.903 3.384 ( -5.511 -3.994 0.000) 6.806 3.751 ( 3.761 3.186 0.000) 4.929 3.813 ( 0.902 -2.914 0.000) 3.051 3.857 ( -1.518 0.819 0.000) 1.724 3.867 ( -0.956 -0.330 0.000) 1.011 3.985 ( 0.524 0.483 0.000) 0.712 4.013 ( 0.663 -2.077 0.000) 2.180 4.019 ( -0.700 0.789 0.000) 1.055 4.038 ( -0.230 -1.070 0.000) 1.094 4.430 ( 2.253 12.411 0.000) 12.614 4.530 ( -2.277 7.908 0.000) 8.230 4.675 ( 2.274 -12.406 0.000) 12.613 4.681 ( 2.944 -7.200 0.000) 7.778 ======================= Grid point 27 (18/72) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -2.289 9.682 0.000) 9.949 1.465 ( 2.289 9.682 0.000) 9.949 1.549 ( -0.631 5.238 0.000) 5.276 1.549 ( 0.631 5.238 0.000) 5.276 1.731 ( -2.241 2.159 0.000) 3.112 1.731 ( 2.241 2.159 0.000) 3.112 1.862 ( -0.054 -5.196 0.000) 5.197 1.862 ( 0.054 -5.196 0.000) 5.197 2.143 ( -0.971 0.617 0.000) 1.150 2.143 ( 0.971 0.617 0.000) 1.150 2.182 ( -1.743 -3.597 0.000) 3.997 2.182 ( 1.743 -3.597 0.000) 3.997 2.457 ( -1.800 2.086 0.000) 2.755 2.457 ( 1.800 2.086 0.000) 2.755 2.516 ( -3.600 -3.840 0.000) 5.263 2.516 ( 3.600 -3.840 0.000) 5.263 2.736 ( -0.529 1.336 0.000) 1.437 2.736 ( 0.529 1.336 0.000) 1.437 2.778 ( -0.485 -3.134 0.000) 3.172 2.778 ( 0.485 -3.134 0.000) 3.172 3.107 ( -5.565 7.597 0.000) 9.417 3.107 ( 5.565 7.597 0.000) 9.417 3.256 ( -4.719 -7.378 0.000) 8.758 3.256 ( 4.719 -7.378 0.000) 8.758 3.816 ( -2.177 1.223 0.000) 2.496 3.816 ( 2.177 1.223 0.000) 2.496 3.840 ( -1.367 -1.123 0.000) 1.769 3.840 ( 1.367 -1.123 0.000) 1.769 4.001 ( -0.842 0.904 0.000) 1.236 4.001 ( 0.842 0.904 0.000) 1.236 4.028 ( -0.619 -1.730 0.000) 1.837 4.028 ( 0.619 -1.730 0.000) 1.837 4.483 ( -2.238 11.982 0.000) 12.189 4.483 ( 2.238 11.982 0.000) 12.189 4.711 ( -0.393 -11.097 0.000) 11.104 4.711 ( 0.393 -11.097 0.000) 11.104 ======================= Grid point 55 (19/72) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 0.000 12.871) 12.871 0.309 ( 0.000 0.000 14.304) 14.304 0.657 ( 0.000 0.000 28.977) 28.977 1.024 ( 0.000 0.000 14.772) 14.772 1.146 ( 0.000 0.000 1.587) 1.587 1.415 ( 0.000 0.000 -7.454) 7.454 1.504 ( 0.000 0.000 -1.371) 1.371 1.591 ( 0.000 0.000 -6.332) 6.332 1.743 ( 0.000 0.000 8.099) 8.099 1.790 ( 0.000 0.000 -17.432) 17.432 2.137 ( 0.000 0.000 -2.474) 2.474 2.356 ( 0.000 0.000 0.632) 0.632 2.428 ( 0.000 0.000 6.041) 6.041 2.533 ( 0.000 0.000 4.098) 4.098 2.540 ( 0.000 0.000 5.307) 5.307 2.789 ( 0.000 0.000 -0.779) 0.779 2.832 ( 0.000 0.000 15.997) 15.997 2.873 ( 0.000 0.000 2.568) 2.568 2.880 ( 0.000 0.000 -1.342) 1.342 3.063 ( 0.000 0.000 -2.340) 2.340 3.231 ( 0.000 0.000 -9.531) 9.531 3.436 ( 0.000 0.000 -7.190) 7.190 3.444 ( 0.000 0.000 -3.030) 3.030 3.671 ( 0.000 0.000 -3.277) 3.277 3.807 ( 0.000 0.000 0.003) 0.003 3.816 ( 0.000 0.000 0.016) 0.016 3.824 ( 0.000 0.000 -0.006) 0.006 3.840 ( 0.000 0.000 -4.355) 4.355 3.855 ( 0.000 0.000 -0.564) 0.564 3.873 ( 0.000 0.000 -0.599) 0.599 4.007 ( 0.000 0.000 0.139) 0.139 4.238 ( 0.000 0.000 4.703) 4.703 4.352 ( 0.000 0.000 -0.578) 0.578 4.522 ( 0.000 0.000 -9.283) 9.283 4.696 ( 0.000 0.000 10.976) 10.976 5.338 ( 0.000 0.000 -2.592) 2.592 ======================= Grid point 56 (20/72) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 12.243 0.000 9.666) 15.599 0.478 ( 12.160 0.000 8.473) 14.820 0.856 ( 15.064 0.000 20.134) 25.146 0.955 ( -5.419 0.000 14.060) 15.068 1.019 ( -9.607 0.000 1.654) 9.748 1.431 ( -5.389 0.000 -3.252) 6.295 1.475 ( 3.725 0.000 -6.643) 7.616 1.581 ( -0.954 0.000 -6.304) 6.376 1.686 ( -2.080 0.000 1.199) 2.401 1.831 ( -3.365 0.000 -4.223) 5.399 2.105 ( 2.245 0.000 -1.510) 2.706 2.331 ( -3.588 0.000 4.033) 5.398 2.441 ( 1.117 0.000 5.755) 5.863 2.513 ( -1.539 0.000 4.379) 4.641 2.590 ( 3.867 0.000 5.500) 6.724 2.787 ( -3.119 0.000 12.194) 12.586 2.807 ( 1.394 0.000 -0.853) 1.634 2.870 ( -0.916 0.000 -1.249) 1.549 2.942 ( 5.060 0.000 0.610) 5.096 3.058 ( 1.100 0.000 -1.941) 2.231 3.212 ( -2.601 0.000 -7.786) 8.209 3.319 ( -7.758 0.000 -0.396) 7.768 3.494 ( 2.404 0.000 -8.143) 8.491 3.654 ( -3.248 0.000 -6.728) 7.471 3.775 ( 0.599 0.000 -1.286) 1.418 3.809 ( 0.173 0.000 -0.032) 0.176 3.815 ( -0.071 0.000 -0.023) 0.074 3.858 ( 0.282 0.000 -0.591) 0.655 3.872 ( -0.170 0.000 -0.615) 0.638 3.882 ( -2.302 0.000 0.174) 2.309 4.006 ( 3.503 0.000 -2.747) 4.452 4.185 ( -3.119 0.000 0.036) 3.119 4.358 ( 2.751 0.000 3.092) 4.139 4.614 ( -4.103 0.000 6.980) 8.097 4.744 ( 12.339 0.000 -0.847) 12.368 5.250 ( -7.284 0.000 -2.083) 7.576 ======================= Grid point 57 (21/72) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -11.246 0.000 11.534) 16.110 0.736 ( 11.246 0.000 11.534) 16.110 0.765 ( -12.726 0.000 3.865) 13.300 0.765 ( 12.726 0.000 3.865) 13.300 1.236 ( -13.802 0.000 6.477) 15.246 1.236 ( 13.802 0.000 6.477) 15.246 1.545 ( -2.381 0.000 -6.339) 6.772 1.545 ( 2.381 0.000 -6.339) 6.772 1.698 ( -4.281 0.000 0.008) 4.281 1.698 ( 4.281 0.000 0.008) 4.281 2.221 ( -5.835 0.000 2.201) 6.236 2.221 ( 5.835 0.000 2.201) 6.236 2.474 ( -1.778 0.000 5.067) 5.370 2.474 ( 1.778 0.000 5.067) 5.370 2.694 ( -5.003 0.000 8.007) 9.442 2.694 ( 5.003 0.000 8.007) 9.442 2.842 ( -1.539 0.000 -1.044) 1.860 2.842 ( 1.539 0.000 -1.044) 1.860 3.074 ( -4.987 0.000 -2.947) 5.792 3.074 ( 4.987 0.000 -2.947) 5.792 3.162 ( -4.149 0.000 0.129) 4.151 3.162 ( 4.149 0.000 0.129) 4.151 3.561 ( -3.942 0.000 -9.364) 10.160 3.561 ( 3.942 0.000 -9.364) 10.160 3.813 ( -0.156 0.000 -0.064) 0.168 3.813 ( 0.156 0.000 -0.064) 0.168 3.819 ( -2.590 0.000 -0.965) 2.764 3.819 ( 2.590 0.000 -0.965) 2.764 3.866 ( -0.333 0.000 -0.625) 0.708 3.866 ( 0.333 0.000 -0.625) 0.708 4.103 ( -4.207 0.000 -1.184) 4.371 4.103 ( 4.207 0.000 -1.184) 4.371 4.478 ( -6.822 0.000 6.886) 9.693 4.478 ( 6.822 0.000 6.886) 9.693 5.031 ( -12.007 0.000 -2.048) 12.180 5.031 ( 12.007 0.000 -2.048) 12.180 ======================= Grid point 60 (22/72) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.000 12.978 7.443) 14.961 0.474 ( 0.000 11.694 10.418) 15.661 0.795 ( 0.000 13.962 22.399) 26.394 1.047 ( 0.000 2.418 14.180) 14.384 1.223 ( 0.000 7.177 2.160) 7.495 1.411 ( 0.000 0.292 -4.576) 4.585 1.579 ( 0.000 6.680 -3.823) 7.696 1.697 ( 0.000 9.933 -5.719) 11.462 1.761 ( 0.000 1.886 6.276) 6.553 1.772 ( 0.000 -1.171 -16.518) 16.559 2.143 ( 0.000 0.806 -2.154) 2.300 2.351 ( 0.000 -0.427 1.768) 1.819 2.445 ( 0.000 1.277 4.782) 4.950 2.527 ( 0.000 -0.076 4.638) 4.638 2.546 ( 0.000 0.423 5.272) 5.289 2.744 ( 0.000 -3.641 4.203) 5.561 2.859 ( 0.000 1.120 7.462) 7.545 2.872 ( 0.000 -0.389 3.002) 3.027 2.918 ( 0.000 1.817 1.755) 2.526 3.062 ( 0.000 -0.072 -2.235) 2.236 3.186 ( 0.000 -4.365 -7.136) 8.365 3.360 ( 0.000 -5.968 -0.319) 5.977 3.407 ( 0.000 -2.521 -8.533) 8.897 3.661 ( 0.000 -0.941 -2.580) 2.746 3.727 ( 0.000 -4.817 0.015) 4.817 3.820 ( 0.000 -0.017 0.070) 0.072 3.834 ( 0.000 1.939 -0.445) 1.989 3.883 ( 0.000 0.195 0.055) 0.202 3.898 ( 0.000 2.353 -0.646) 2.440 3.941 ( 0.000 6.328 -3.966) 7.468 4.100 ( 0.000 4.988 -3.773) 6.254 4.259 ( 0.000 3.324 3.557) 4.868 4.311 ( 0.000 -4.334 -0.119) 4.336 4.512 ( 0.000 -0.755 -9.320) 9.350 4.628 ( 0.000 -6.790 10.291) 12.329 5.245 ( 0.000 -6.713 -3.151) 7.416 ======================= Grid point 61 (23/72) ======================= q-point: ( 0.25 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 9.805 7.858 8.136) 14.970 0.602 ( 8.530 8.039 10.838) 15.964 0.973 ( 2.655 7.663 13.870) 16.067 0.999 ( 5.460 7.627 13.743) 16.639 1.070 ( -9.867 4.796 2.281) 11.205 1.435 ( -1.478 2.426 -2.849) 4.023 1.574 ( 1.904 7.459 -6.814) 10.281 1.660 ( -2.053 5.303 -6.489) 8.628 1.705 ( -1.280 4.248 0.324) 4.448 1.849 ( -2.751 2.019 -3.557) 4.929 2.109 ( 2.033 0.966 -0.898) 2.423 2.326 ( -3.213 -0.329 3.675) 4.893 2.453 ( 0.600 0.747 5.683) 5.763 2.502 ( -1.288 -0.657 4.803) 5.016 2.598 ( 3.517 0.819 5.822) 6.851 2.740 ( -0.565 -3.123 6.558) 7.286 2.836 ( -1.325 1.208 3.729) 4.137 2.879 ( -1.618 0.250 0.520) 1.718 2.935 ( 3.945 -0.865 0.630) 4.088 3.049 ( 0.353 -0.850 -1.493) 1.754 3.167 ( -2.118 -3.975 -5.660) 7.234 3.273 ( -5.888 -4.021 0.471) 7.146 3.472 ( 3.320 -1.844 -7.935) 8.797 3.604 ( -3.093 -3.461 -5.522) 7.214 3.758 ( 0.655 -1.016 -0.605) 1.352 3.812 ( 0.610 -0.302 0.107) 0.689 3.837 ( 0.127 1.598 -0.642) 1.726 3.867 ( -1.523 -0.223 0.338) 1.576 3.896 ( 0.004 2.192 -0.530) 2.255 3.960 ( -2.927 6.694 -2.129) 7.610 4.040 ( 0.262 2.430 -2.982) 3.855 4.175 ( -2.865 -1.009 -0.026) 3.038 4.322 ( 2.375 -3.844 2.686) 5.256 4.560 ( -4.811 -5.715 8.845) 11.578 4.744 ( 13.530 0.452 -4.154) 14.161 5.205 ( -4.754 -4.060 -4.292) 7.583 ======================= Grid point 62 (24/72) ======================= q-point: (-0.50 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -8.930 4.899 7.476) 12.635 0.770 ( 8.930 4.899 7.476) 12.635 0.827 ( -7.721 4.669 9.039) 12.772 0.827 ( 7.721 4.669 9.039) 12.772 1.312 ( -10.867 7.326 3.628) 13.599 1.312 ( 10.867 7.326 3.628) 13.599 1.625 ( -1.396 6.987 -6.495) 9.641 1.625 ( 1.396 6.987 -6.495) 9.641 1.717 ( -4.258 2.630 0.471) 5.027 1.717 ( 4.258 2.630 0.471) 5.027 2.222 ( -5.640 0.409 2.178) 6.059 2.222 ( 5.640 0.409 2.178) 6.059 2.474 ( -1.183 -0.230 5.324) 5.459 2.474 ( 1.183 -0.230 5.324) 5.459 2.688 ( -3.985 -0.237 8.046) 8.982 2.688 ( 3.985 -0.237 8.046) 8.982 2.837 ( -1.495 -0.568 -0.393) 1.647 2.837 ( 1.495 -0.568 -0.393) 1.647 3.045 ( -4.024 -2.853 -2.967) 5.757 3.045 ( 4.024 -2.853 -2.967) 5.757 3.145 ( -3.724 -1.560 1.108) 4.186 3.145 ( 3.724 -1.560 1.108) 4.186 3.539 ( -2.840 -1.889 -8.403) 9.069 3.539 ( 2.840 -1.889 -8.403) 9.069 3.791 ( -2.789 -0.912 -1.175) 3.161 3.791 ( 2.789 -0.912 -1.175) 3.161 3.836 ( -0.422 0.477 -0.359) 0.732 3.836 ( 0.422 0.477 -0.359) 0.732 3.903 ( -0.837 3.255 -0.469) 3.394 3.903 ( 0.837 3.255 -0.469) 3.394 4.108 ( -3.410 0.252 -1.076) 3.584 4.108 ( 3.410 0.252 -1.076) 3.584 4.429 ( -6.291 -4.966 6.959) 10.614 4.429 ( 6.291 -4.966 6.959) 10.614 5.025 ( -10.927 -0.671 -4.115) 11.696 5.025 ( 10.927 -0.671 -4.115) 11.696 ======================= Grid point 65 (25/72) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 14.509 3.570) 14.942 0.695 ( 0.000 11.407 8.236) 14.069 1.113 ( 0.000 5.929 11.419) 12.866 1.132 ( 0.000 17.040 13.424) 21.693 1.397 ( 0.000 10.229 3.063) 10.678 1.432 ( 0.000 1.818 -2.205) 2.858 1.723 ( 0.000 7.330 -2.463) 7.733 1.751 ( 0.000 -1.080 -15.047) 15.086 1.807 ( 0.000 2.955 0.388) 2.980 1.933 ( 0.000 12.669 -5.711) 13.897 2.172 ( 0.000 2.229 -0.155) 2.234 2.333 ( 0.000 -1.785 2.960) 3.456 2.465 ( 0.000 0.788 2.642) 2.757 2.541 ( 0.000 -1.260 5.865) 5.999 2.553 ( 0.000 2.908 6.539) 7.157 2.682 ( 0.000 -2.272 2.511) 3.386 2.844 ( 0.000 -2.661 5.988) 6.553 2.846 ( 0.000 -2.519 3.833) 4.586 2.928 ( 0.000 -0.898 5.200) 5.277 3.060 ( 0.000 -0.186 -1.980) 1.988 3.082 ( 0.000 -5.929 -2.661) 6.499 3.284 ( 0.000 -0.780 1.333) 1.544 3.353 ( 0.000 -2.762 -10.004) 10.378 3.637 ( 0.000 -4.598 0.254) 4.605 3.637 ( 0.000 -1.410 -0.794) 1.618 3.822 ( 0.000 0.374 0.495) 0.620 3.865 ( 0.000 1.003 -2.191) 2.409 3.879 ( 0.000 -0.248 0.568) 0.619 3.957 ( 0.000 3.549 -0.433) 3.576 4.021 ( 0.000 2.041 -2.385) 3.139 4.126 ( 0.000 -1.175 -1.052) 1.577 4.190 ( 0.000 -7.510 0.038) 7.510 4.379 ( 0.000 7.342 -1.645) 7.524 4.449 ( 0.000 -10.664 8.366) 13.554 4.505 ( 0.000 -0.266 -8.245) 8.249 5.117 ( 0.000 -6.739 -6.795) 9.570 ======================= Grid point 66 (26/72) ======================= q-point: ( 0.25 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 5.513 11.430 6.040) 14.054 0.787 ( 5.832 11.399 8.935) 15.614 1.069 ( -4.350 5.044 11.909) 13.645 1.175 ( -11.008 7.110 2.083) 13.269 1.275 ( 10.305 15.005 7.749) 19.784 1.528 ( 0.037 6.566 -1.983) 6.859 1.667 ( 0.562 1.577 -4.205) 4.526 1.765 ( 1.521 7.662 -7.342) 10.720 1.841 ( -1.686 4.454 -2.017) 5.172 1.944 ( -1.611 9.135 -3.778) 10.016 2.155 ( 1.818 3.768 0.017) 4.184 2.316 ( -1.801 -1.069 2.943) 3.612 2.459 ( -0.613 0.494 4.817) 4.881 2.511 ( -1.884 1.413 5.962) 6.410 2.605 ( 3.781 -0.777 7.186) 8.157 2.696 ( 1.000 -0.681 3.788) 3.977 2.834 ( -0.909 -1.664 4.021) 4.446 2.866 ( -1.174 -1.653 2.801) 3.457 2.899 ( 1.019 -2.929 1.707) 3.539 3.023 ( -1.722 -2.031 -2.416) 3.596 3.091 ( -0.186 -3.194 -0.202) 3.206 3.193 ( -4.876 -3.648 0.274) 6.096 3.435 ( 3.931 -1.818 -7.351) 8.532 3.541 ( -2.889 -3.023 -3.840) 5.678 3.739 ( 2.463 -0.868 -0.048) 2.612 3.807 ( 0.005 -0.042 0.179) 0.183 3.852 ( -1.720 -0.628 -1.947) 2.673 3.864 ( -1.189 0.404 -0.208) 1.273 3.953 ( 0.102 3.530 -0.286) 3.544 4.049 ( 2.253 1.330 -1.240) 2.895 4.092 ( -6.028 2.653 -2.914) 7.202 4.149 ( -2.954 -1.672 -0.317) 3.410 4.225 ( 0.009 -4.440 2.176) 4.944 4.402 ( -3.968 -9.860 8.599) 13.671 4.762 ( 12.818 0.967 -6.740) 14.514 5.110 ( -1.821 -5.607 -7.302) 9.385 ======================= Grid point 67 (27/72) ======================= q-point: (-0.50 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -7.908 7.152 6.063) 12.265 0.907 ( 7.908 7.152 6.063) 12.265 0.946 ( -5.882 9.197 9.361) 14.381 0.946 ( 5.882 9.197 9.361) 14.381 1.481 ( -5.117 8.950 -0.797) 10.340 1.481 ( 5.117 8.950 -0.797) 10.340 1.727 ( -5.365 3.770 -1.739) 6.784 1.727 ( 5.365 3.770 -1.739) 6.784 1.851 ( -4.362 9.720 -2.926) 11.049 1.851 ( 4.362 9.720 -2.926) 11.049 2.247 ( -4.296 2.129 1.559) 5.041 2.247 ( 4.296 2.129 1.559) 5.041 2.466 ( -1.620 -0.151 6.218) 6.427 2.466 ( 1.620 -0.151 6.218) 6.427 2.692 ( -2.590 0.376 7.216) 7.676 2.692 ( 2.590 0.376 7.216) 7.676 2.817 ( -0.526 -1.435 1.153) 1.915 2.817 ( 0.526 -1.435 1.153) 1.915 2.975 ( -3.361 -3.958 -2.601) 5.807 2.975 ( 3.361 -3.958 -2.601) 5.807 3.104 ( -2.401 -2.814 2.258) 4.334 3.104 ( 2.401 -2.814 2.258) 4.334 3.498 ( -1.787 -2.311 -6.882) 7.476 3.498 ( 1.787 -2.311 -6.882) 7.476 3.778 ( -3.036 -0.489 -1.555) 3.446 3.778 ( 3.036 -0.489 -1.555) 3.446 3.838 ( -1.415 -0.010 -0.545) 1.516 3.838 ( 1.415 -0.010 -0.545) 1.516 3.977 ( -2.454 4.173 -0.553) 4.873 3.977 ( 2.454 4.173 -0.553) 4.873 4.105 ( -2.140 -0.654 -0.661) 2.333 4.105 ( 2.140 -0.654 -0.661) 2.333 4.297 ( -4.903 -8.011 6.623) 11.492 4.297 ( 4.903 -8.011 6.623) 11.492 5.000 ( -8.121 -2.086 -7.059) 10.960 5.000 ( 8.121 -2.086 -7.059) 10.960 ======================= Grid point 70 (28/72) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 12.252 4.050) 12.904 0.961 ( 0.000 13.455 1.482) 13.537 1.219 ( 0.000 6.215 8.213) 10.299 1.452 ( 0.000 13.466 6.745) 15.060 1.480 ( 0.000 3.065 -0.286) 3.079 1.607 ( 0.000 11.199 4.055) 11.910 1.729 ( 0.000 -1.015 -12.871) 12.911 1.840 ( 0.000 3.039 0.984) 3.194 1.861 ( 0.000 3.574 -8.294) 9.031 2.137 ( 0.000 6.956 -5.895) 9.118 2.228 ( 0.000 3.238 5.221) 6.143 2.287 ( 0.000 -2.315 5.554) 6.017 2.471 ( 0.000 -0.239 2.389) 2.401 2.509 ( 0.000 -0.913 4.462) 4.555 2.630 ( 0.000 4.311 5.918) 7.322 2.655 ( 0.000 -1.020 1.576) 1.877 2.762 ( 0.000 -5.453 5.708) 7.894 2.772 ( 0.000 -4.974 4.980) 7.039 2.878 ( 0.000 -3.986 6.381) 7.523 2.966 ( 0.000 -5.706 0.656) 5.743 3.060 ( 0.000 0.331 -1.639) 1.672 3.308 ( 0.000 -1.704 -8.532) 8.701 3.342 ( 0.000 6.313 0.693) 6.351 3.551 ( 0.000 -4.142 -0.012) 4.142 3.604 ( 0.000 -2.285 1.883) 2.961 3.832 ( 0.000 0.104 -0.564) 0.573 3.865 ( 0.000 -0.877 -3.044) 3.167 3.878 ( 0.000 0.106 0.762) 0.769 4.031 ( 0.000 2.868 -1.137) 3.085 4.039 ( 0.000 0.163 -1.432) 1.441 4.063 ( 0.000 -3.113 0.038) 3.113 4.088 ( 0.000 -2.394 -0.570) 2.461 4.240 ( 0.000 -9.966 6.278) 11.779 4.498 ( 0.000 4.488 -4.270) 6.194 4.503 ( 0.000 -0.053 -7.337) 7.338 4.972 ( 0.000 -8.390 -7.896) 11.522 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.25 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 2.676 11.217 3.383) 12.018 1.036 ( 5.217 13.534 4.946) 15.325 1.175 ( -4.241 6.101 6.600) 9.938 1.332 ( -8.105 8.844 3.986) 12.641 1.532 ( 5.937 10.147 3.089) 12.155 1.649 ( -2.170 3.989 -5.938) 7.475 1.716 ( 3.496 5.557 -0.224) 6.568 1.879 ( -0.753 0.382 -6.446) 6.501 1.898 ( 3.865 5.119 -2.921) 7.047 2.121 ( -2.216 7.133 -2.732) 7.953 2.241 ( 2.291 3.525 3.786) 5.657 2.290 ( 0.141 -0.122 2.666) 2.673 2.475 ( 0.384 0.514 3.903) 3.955 2.549 ( -2.247 1.791 4.493) 5.334 2.579 ( 2.171 -0.795 7.391) 7.745 2.692 ( 2.518 -1.044 2.445) 3.662 2.777 ( 0.176 -3.719 2.010) 4.232 2.805 ( 2.812 -4.613 2.905) 6.134 2.841 ( -2.340 -2.429 6.380) 7.216 2.975 ( 0.127 -3.324 0.350) 3.345 3.035 ( -2.161 -2.403 0.548) 3.278 3.154 ( -7.812 0.062 -1.451) 7.946 3.403 ( 1.630 -1.735 -4.368) 4.975 3.489 ( -1.787 -2.220 -2.391) 3.720 3.725 ( 5.224 -0.627 0.906) 5.339 3.813 ( -1.189 0.362 0.300) 1.278 3.821 ( -2.509 -1.847 -3.885) 4.980 3.876 ( -0.705 0.712 -0.485) 1.114 4.029 ( 0.290 2.492 -0.331) 2.530 4.048 ( 1.062 0.176 -0.270) 1.110 4.076 ( 0.658 -1.868 -0.416) 2.023 4.096 ( 0.662 -2.371 -0.078) 2.463 4.211 ( -2.528 -8.924 6.572) 11.368 4.243 ( -9.191 4.116 -2.850) 10.466 4.764 ( 10.280 -1.083 -7.448) 12.740 4.983 ( 0.091 -7.624 -8.158) 11.166 ======================= Grid point 72 (30/72) ======================= q-point: (-0.50 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -6.316 7.886 4.065) 10.891 1.045 ( 6.316 7.886 4.065) 10.891 1.170 ( -6.581 12.630 6.750) 15.760 1.170 ( 6.581 12.630 6.750) 15.760 1.625 ( -1.370 5.492 -3.701) 6.763 1.625 ( 1.370 5.492 -3.701) 6.763 1.799 ( -4.889 3.229 -1.077) 5.957 1.799 ( 4.889 3.229 -1.077) 5.957 2.022 ( -6.049 7.305 -1.641) 9.626 2.022 ( 6.049 7.305 -1.641) 9.626 2.289 ( -0.748 1.793 1.226) 2.297 2.289 ( 0.748 1.793 1.226) 2.297 2.484 ( -1.332 1.855 6.526) 6.914 2.484 ( 1.332 1.855 6.526) 6.914 2.683 ( -4.454 -1.745 4.351) 6.466 2.683 ( 4.454 -1.745 4.351) 6.466 2.789 ( -2.119 -1.177 3.305) 4.099 2.789 ( 2.119 -1.177 3.305) 4.099 2.907 ( -5.327 -2.863 -1.260) 6.178 2.907 ( 5.327 -2.863 -1.260) 6.178 3.034 ( -2.850 -3.900 2.287) 5.345 3.034 ( 2.850 -3.900 2.287) 5.345 3.446 ( -2.333 -3.189 -4.579) 6.048 3.446 ( 2.333 -3.189 -4.579) 6.048 3.773 ( -1.263 0.046 -1.440) 1.916 3.773 ( 1.263 0.046 -1.440) 1.916 3.843 ( -2.327 0.561 -0.965) 2.581 3.843 ( 2.327 0.561 -0.965) 2.581 4.056 ( -1.616 2.246 -0.240) 2.778 4.056 ( 1.616 2.246 -0.240) 2.778 4.088 ( -1.342 0.138 -0.608) 1.479 4.088 ( 1.342 0.138 -0.608) 1.479 4.156 ( -2.140 -4.928 4.150) 6.789 4.156 ( 2.140 -4.928 4.150) 6.789 4.936 ( -4.861 -4.761 -8.123) 10.596 4.936 ( 4.861 -4.761 -8.123) 10.596 ======================= Grid point 75 (31/72) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 13.166 -0.719) 13.185 1.200 ( 0.000 10.982 -0.343) 10.988 1.355 ( 0.000 7.629 2.608) 8.062 1.550 ( 0.000 4.104 1.089) 4.246 1.612 ( 0.000 2.586 0.041) 2.586 1.719 ( 0.000 1.044 -5.593) 5.689 1.819 ( 0.000 -4.083 -9.802) 10.618 1.836 ( 0.000 11.774 3.354) 12.243 1.931 ( 0.000 0.613 -3.568) 3.620 2.154 ( 0.000 -2.488 -2.083) 3.245 2.265 ( 0.000 0.055 11.278) 11.278 2.291 ( 0.000 1.551 7.493) 7.651 2.463 ( 0.000 0.000 3.399) 3.399 2.552 ( 0.000 5.210 0.941) 5.294 2.598 ( 0.000 -6.027 3.589) 7.015 2.616 ( 0.000 -7.802 9.329) 12.162 2.675 ( 0.000 -2.555 4.026) 4.768 2.719 ( 0.000 0.912 -0.913) 1.291 2.799 ( 0.000 -2.944 6.267) 6.924 2.885 ( 0.000 -2.127 3.241) 3.877 3.076 ( 0.000 1.500 -0.567) 1.604 3.283 ( 0.000 -1.362 -3.659) 3.904 3.480 ( 0.000 -1.300 0.293) 1.332 3.499 ( 0.000 7.279 -1.371) 7.407 3.537 ( 0.000 -4.644 3.768) 5.980 3.794 ( 0.000 -2.814 -5.209) 5.921 3.873 ( 0.000 1.305 -0.141) 1.313 3.883 ( 0.000 0.432 1.020) 1.108 4.002 ( 0.000 -1.204 -0.525) 1.314 4.025 ( 0.000 -1.900 -1.653) 2.518 4.050 ( 0.000 -0.951 -0.268) 0.989 4.086 ( 0.000 -4.855 3.499) 5.984 4.163 ( 0.000 7.570 -2.153) 7.871 4.503 ( 0.000 0.105 -6.744) 6.745 4.548 ( 0.000 0.813 -5.488) 5.548 4.789 ( 0.000 -10.474 -7.400) 12.824 ======================= Grid point 76 (32/72) ======================= q-point: ( 0.25 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 1.040 11.714 -0.729) 11.783 1.289 ( 4.690 11.954 3.195) 13.233 1.314 ( -2.782 8.446 -0.044) 8.893 1.502 ( -3.179 8.083 4.509) 9.786 1.627 ( 1.408 0.715 -3.169) 3.540 1.720 ( 0.252 3.469 -4.249) 5.491 1.827 ( 1.134 -0.684 -4.084) 4.294 1.854 ( -2.080 0.763 -3.601) 4.228 1.980 ( 6.110 4.106 -1.643) 7.543 2.182 ( 1.598 -0.156 -0.834) 1.810 2.257 ( -0.462 0.831 8.793) 8.844 2.341 ( 2.667 1.600 5.448) 6.273 2.476 ( 1.366 0.213 3.894) 4.133 2.543 ( -3.004 -3.503 4.404) 6.379 2.581 ( 0.306 -0.067 6.506) 6.513 2.648 ( 4.085 -2.402 2.054) 5.165 2.696 ( -0.040 -4.919 2.058) 5.332 2.723 ( 2.457 -1.628 0.965) 3.102 2.814 ( 0.376 -0.799 5.654) 5.722 2.887 ( 0.399 -4.003 2.767) 4.883 3.030 ( -3.781 1.618 -0.377) 4.130 3.193 ( -8.794 3.350 -1.508) 9.531 3.352 ( -2.354 -3.650 0.013) 4.344 3.448 ( -2.962 -2.747 -0.819) 4.122 3.715 ( 6.622 0.023 0.898) 6.683 3.786 ( -0.069 -0.908 -4.347) 4.441 3.835 ( -1.997 1.314 -0.474) 2.437 3.887 ( -0.419 0.346 0.392) 0.670 4.002 ( 0.258 -1.284 0.209) 1.327 4.040 ( 0.452 -1.674 -0.681) 1.863 4.052 ( 0.259 -2.149 0.467) 2.214 4.078 ( -0.676 -3.865 2.930) 4.897 4.176 ( 1.327 8.407 -2.613) 8.903 4.337 ( -6.906 5.626 -4.455) 9.960 4.713 ( 6.817 -4.270 -7.405) 10.934 4.812 ( 1.396 -9.976 -7.625) 12.634 ======================= Grid point 77 (33/72) ======================= q-point: (-0.50 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -3.799 9.956 -0.028) 10.656 1.219 ( 3.799 9.956 -0.028) 10.656 1.413 ( -4.886 11.973 4.895) 13.827 1.413 ( 4.886 11.973 4.895) 13.827 1.687 ( -3.367 0.587 -4.063) 5.310 1.687 ( 3.367 0.587 -4.063) 5.310 1.831 ( -0.405 -0.061 -4.406) 4.425 1.831 ( 0.405 -0.061 -4.406) 4.425 2.130 ( -5.794 4.185 2.301) 7.509 2.130 ( 5.794 4.185 2.301) 7.509 2.310 ( -4.026 0.097 2.871) 4.946 2.310 ( 4.026 0.097 2.871) 4.946 2.506 ( -0.811 -0.161 5.907) 5.965 2.506 ( 0.811 -0.161 5.907) 5.965 2.626 ( -3.303 -3.546 2.622) 5.510 2.626 ( 3.303 -3.546 2.622) 5.510 2.772 ( -3.831 -0.888 3.603) 5.333 2.772 ( 3.831 -0.888 3.603) 5.333 2.841 ( -6.594 -4.363 -0.318) 7.913 2.841 ( 6.594 -4.363 -0.318) 7.913 3.013 ( -5.271 3.018 1.844) 6.348 3.013 ( 5.271 3.018 1.844) 6.348 3.370 ( -3.057 -4.735 -1.683) 5.882 3.370 ( 3.057 -4.735 -1.683) 5.882 3.783 ( -1.188 1.008 -1.067) 1.889 3.783 ( 1.188 1.008 -1.067) 1.889 3.852 ( -2.815 -0.003 -0.674) 2.895 3.852 ( 2.815 -0.003 -0.674) 2.895 4.021 ( -1.360 -2.290 1.609) 3.112 4.021 ( 1.360 -2.290 1.609) 3.112 4.065 ( -0.527 -2.128 0.656) 2.288 4.065 ( 0.527 -2.128 0.656) 2.288 4.226 ( -3.306 8.576 -3.267) 9.754 4.226 ( 3.306 8.576 -3.267) 9.754 4.813 ( -2.010 -7.922 -7.859) 11.338 4.813 ( 2.010 -7.922 -7.859) 11.338 ======================= Grid point 80 (34/72) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.000 6.844 -2.736) 7.370 1.407 ( 0.000 7.994 -4.849) 9.350 1.490 ( 0.000 6.184 -3.049) 6.895 1.618 ( 0.000 0.213 0.390) 0.445 1.645 ( 0.000 4.921 -2.559) 5.547 1.707 ( 0.000 -4.807 -8.266) 9.562 1.722 ( 0.000 -1.546 -1.893) 2.444 1.819 ( 0.000 -10.201 -5.755) 11.712 2.059 ( 0.000 10.392 4.872) 11.477 2.159 ( 0.000 0.930 3.893) 4.003 2.255 ( 0.000 -0.197 10.778) 10.780 2.285 ( 0.000 -2.364 8.052) 8.392 2.452 ( 0.000 -5.024 7.869) 9.336 2.470 ( 0.000 -5.584 4.750) 7.331 2.504 ( 0.000 3.034 3.741) 4.816 2.586 ( 0.000 -4.134 2.482) 4.822 2.673 ( 0.000 3.147 1.407) 3.447 2.715 ( 0.000 -1.279 -1.021) 1.636 2.808 ( 0.000 3.336 5.496) 6.429 2.862 ( 0.000 -1.433 4.416) 4.643 3.128 ( 0.000 4.143 1.480) 4.400 3.226 ( 0.000 -4.863 1.886) 5.216 3.447 ( 0.000 -0.859 -0.286) 0.906 3.458 ( 0.000 -2.407 0.969) 2.595 3.651 ( 0.000 6.566 -2.635) 7.076 3.742 ( 0.000 -3.070 -4.721) 5.632 3.894 ( 0.000 0.611 1.300) 1.436 3.896 ( 0.000 0.718 0.512) 0.882 3.977 ( 0.000 -1.032 -0.108) 1.038 3.985 ( 0.000 -1.677 -1.436) 2.208 4.039 ( 0.000 -0.504 1.193) 1.295 4.040 ( 0.000 -0.319 0.056) 0.324 4.347 ( 0.000 10.959 -4.660) 11.909 4.513 ( 0.000 1.090 -6.511) 6.602 4.540 ( 0.000 -1.314 -6.157) 6.295 4.571 ( 0.000 -11.722 -6.271) 13.294 ======================= Grid point 81 (35/72) ======================= q-point: ( 0.25 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 1.038 9.477 -3.176) 10.049 1.462 ( 0.902 4.643 -1.594) 4.991 1.498 ( 2.156 7.701 -4.156) 9.012 1.576 ( -0.719 0.766 0.446) 1.142 1.685 ( 0.717 5.888 -0.883) 5.997 1.705 ( -0.576 -4.217 -6.009) 7.364 1.757 ( 2.206 -3.680 -4.085) 5.924 1.800 ( -0.686 -6.810 -5.230) 8.614 2.107 ( 4.068 7.908 4.104) 9.795 2.187 ( 2.394 0.289 3.824) 4.521 2.262 ( -0.425 0.045 8.373) 8.384 2.314 ( 1.196 -4.408 8.492) 9.642 2.456 ( 1.169 -2.148 5.660) 6.166 2.494 ( 2.304 -3.898 5.003) 6.748 2.514 ( 0.734 2.040 4.237) 4.759 2.596 ( -0.073 -5.001 3.222) 5.950 2.678 ( 1.460 2.591 -0.730) 3.062 2.717 ( 0.666 -1.223 -0.607) 1.519 2.809 ( -0.521 1.660 4.139) 4.489 2.847 ( -1.761 -1.454 3.692) 4.341 3.098 ( -1.677 5.457 1.602) 5.930 3.214 ( -0.698 -4.443 0.924) 4.592 3.307 ( -8.794 2.085 0.434) 9.049 3.377 ( -5.695 -4.039 -0.510) 7.001 3.739 ( 4.645 2.057 -1.009) 5.179 3.772 ( 2.200 -1.022 -3.001) 3.859 3.861 ( -2.021 1.318 0.061) 2.414 3.884 ( -1.368 -0.816 0.890) 1.825 3.984 ( 0.676 -0.157 -0.001) 0.694 4.004 ( 1.171 -1.807 -0.519) 2.215 4.027 ( -0.818 0.027 0.849) 1.180 4.040 ( -0.287 -1.061 0.337) 1.150 4.373 ( 2.030 11.360 -4.967) 12.564 4.463 ( -2.061 7.222 -5.858) 9.525 4.597 ( 2.315 -9.990 -6.860) 12.337 4.607 ( 2.496 -8.432 -6.537) 10.957 ======================= Grid point 82 (36/72) ======================= q-point: (-0.50 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -2.620 10.203 -2.743) 10.885 1.420 ( 2.620 10.203 -2.743) 10.885 1.568 ( -1.787 -1.494 0.078) 2.331 1.568 ( 1.787 -1.494 0.078) 2.331 1.682 ( -0.342 4.196 -3.196) 5.286 1.682 ( 0.342 4.196 -3.196) 5.286 1.793 ( -0.701 -4.163 -4.648) 6.279 1.793 ( 0.701 -4.163 -4.648) 6.279 2.203 ( -3.157 3.651 5.329) 7.190 2.203 ( 3.157 3.651 5.329) 7.190 2.276 ( -3.207 -3.489 5.546) 7.295 2.276 ( 3.207 -3.489 5.546) 7.295 2.508 ( -1.957 1.365 4.599) 5.181 2.508 ( 1.957 1.365 4.599) 5.181 2.559 ( -2.650 -3.383 3.703) 5.673 2.559 ( 2.650 -3.383 3.703) 5.673 2.755 ( -3.668 -0.337 1.562) 4.002 2.755 ( 3.668 -0.337 1.562) 4.002 2.773 ( -4.069 -2.210 -0.302) 4.640 2.773 ( 4.069 -2.210 -0.302) 4.640 3.123 ( -4.847 7.161 1.498) 8.776 3.123 ( 4.847 7.161 1.498) 8.776 3.260 ( -3.689 -6.544 0.406) 7.523 3.260 ( 3.689 -6.544 0.406) 7.523 3.810 ( -1.754 1.575 -0.585) 2.429 3.810 ( 1.754 1.575 -0.585) 2.429 3.839 ( -2.351 -1.255 -0.263) 2.678 3.839 ( 2.351 -1.255 -0.263) 2.678 4.005 ( -1.027 0.426 0.475) 1.209 4.005 ( 1.027 0.426 0.475) 1.209 4.028 ( -0.779 -1.716 0.172) 1.892 4.028 ( 0.779 -1.716 0.172) 1.892 4.421 ( -2.035 10.981 -5.455) 12.429 4.421 ( 2.035 10.981 -5.455) 12.429 4.632 ( -0.417 -10.429 -6.942) 12.535 4.632 ( 0.417 -10.429 -6.942) 12.535 ======================= Grid point 110 (37/72) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 0.000 15.798) 15.798 0.617 ( 0.000 0.000 14.178) 14.178 1.171 ( 0.000 0.000 11.446) 11.446 1.199 ( 0.000 0.000 -11.933) 11.933 1.201 ( 0.000 0.000 3.571) 3.571 1.344 ( 0.000 0.000 7.276) 7.276 1.441 ( 0.000 0.000 -7.019) 7.019 1.457 ( 0.000 0.000 -1.141) 1.141 1.493 ( 0.000 0.000 -0.177) 0.177 1.869 ( 0.000 0.000 1.709) 1.709 2.107 ( 0.000 0.000 1.272) 1.272 2.340 ( 0.000 0.000 -3.075) 3.075 2.570 ( 0.000 0.000 6.418) 6.418 2.640 ( 0.000 0.000 5.371) 5.371 2.696 ( 0.000 0.000 8.705) 8.705 2.759 ( 0.000 0.000 -2.214) 2.214 2.834 ( 0.000 0.000 -2.998) 2.998 2.927 ( 0.000 0.000 -0.839) 0.839 2.985 ( 0.000 0.000 -4.083) 4.083 3.031 ( 0.000 0.000 -4.115) 4.115 3.172 ( 0.000 0.000 11.879) 11.879 3.262 ( 0.000 0.000 -8.698) 8.698 3.400 ( 0.000 0.000 1.046) 1.046 3.570 ( 0.000 0.000 -3.823) 3.823 3.726 ( 0.000 0.000 -4.741) 4.741 3.808 ( 0.000 0.000 0.181) 0.181 3.818 ( 0.000 0.000 0.090) 0.090 3.829 ( 0.000 0.000 -0.285) 0.285 3.841 ( 0.000 0.000 -0.563) 0.563 3.857 ( 0.000 0.000 -0.869) 0.869 4.003 ( 0.000 0.000 -0.584) 0.584 4.238 ( 0.000 0.000 -13.853) 13.853 4.345 ( 0.000 0.000 4.472) 4.472 4.397 ( 0.000 0.000 1.499) 1.499 4.926 ( 0.000 0.000 9.895) 9.895 5.254 ( 0.000 0.000 -5.134) 5.134 ======================= Grid point 111 (38/72) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 9.130 0.000 11.144) 14.406 0.698 ( 6.592 0.000 11.199) 12.995 1.054 ( -7.444 0.000 0.191) 7.446 1.156 ( -10.083 0.000 -2.571) 10.405 1.282 ( 6.325 0.000 13.973) 15.338 1.309 ( 4.150 0.000 -6.742) 7.916 1.428 ( -1.193 0.000 -7.231) 7.329 1.451 ( 1.241 0.000 10.887) 10.958 1.599 ( 4.009 0.000 -3.053) 5.039 1.864 ( -2.549 0.000 2.467) 3.547 2.130 ( 4.511 0.000 3.301) 5.589 2.369 ( -0.032 0.000 -1.663) 1.663 2.578 ( 0.702 0.000 6.273) 6.313 2.625 ( -1.093 0.000 5.454) 5.562 2.746 ( 4.395 0.000 8.572) 9.633 2.775 ( 1.230 0.000 -2.224) 2.542 2.826 ( -0.699 0.000 -2.858) 2.943 2.944 ( 0.261 0.000 -2.067) 2.083 2.969 ( -0.205 0.000 -1.561) 1.574 3.019 ( -1.099 0.000 -4.247) 4.387 3.124 ( -2.551 0.000 10.161) 10.476 3.288 ( -2.066 0.000 -3.433) 4.007 3.317 ( -1.677 0.000 -6.577) 6.787 3.516 ( -5.548 0.000 -4.355) 7.053 3.730 ( 1.420 0.000 -2.340) 2.738 3.810 ( 0.115 0.000 0.144) 0.184 3.816 ( -0.121 0.000 0.093) 0.153 3.834 ( -2.301 0.000 -4.701) 5.233 3.844 ( 0.201 0.000 -0.652) 0.682 3.855 ( -0.180 0.000 -0.865) 0.883 3.986 ( 1.960 0.000 0.654) 2.067 4.139 ( -3.672 0.000 -4.405) 5.735 4.453 ( 6.558 0.000 4.662) 8.046 4.595 ( 11.287 0.000 -2.969) 11.671 4.883 ( -2.510 0.000 8.764) 9.117 5.179 ( -6.548 0.000 -4.542) 7.969 ======================= Grid point 112 (39/72) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -8.481 0.000 5.633) 10.181 0.874 ( 8.481 0.000 5.633) 10.181 0.914 ( -10.618 0.000 4.752) 11.633 0.914 ( 10.618 0.000 4.752) 11.633 1.385 ( -2.680 0.000 -7.483) 7.948 1.385 ( 2.680 0.000 -7.483) 7.948 1.423 ( -4.351 0.000 7.062) 8.295 1.423 ( 4.351 0.000 7.062) 8.295 1.732 ( -7.835 0.000 5.320) 9.471 1.732 ( 7.835 0.000 5.320) 9.471 2.283 ( -6.993 0.000 1.940) 7.257 2.283 ( 6.993 0.000 1.940) 7.257 2.599 ( -1.143 0.000 5.874) 5.984 2.599 ( 1.143 0.000 5.874) 5.984 2.804 ( -1.249 0.000 -2.517) 2.809 2.804 ( 1.249 0.000 -2.517) 2.809 2.870 ( -5.720 0.000 6.135) 8.387 2.870 ( 5.720 0.000 6.135) 8.387 2.995 ( -1.353 0.000 -3.516) 3.768 2.995 ( 1.353 0.000 -3.516) 3.768 3.153 ( -5.345 0.000 0.350) 5.357 3.153 ( 5.345 0.000 0.350) 5.357 3.387 ( -4.777 0.000 -6.373) 7.965 3.387 ( 4.777 0.000 -6.373) 7.965 3.775 ( -2.403 0.000 -2.610) 3.547 3.775 ( 2.403 0.000 -2.610) 3.547 3.813 ( -0.158 0.000 0.099) 0.186 3.813 ( 0.158 0.000 0.099) 0.186 3.849 ( -0.283 0.000 -0.799) 0.847 3.849 ( 0.283 0.000 -0.799) 0.847 4.059 ( -3.700 0.000 -2.287) 4.350 4.059 ( 3.700 0.000 -2.287) 4.350 4.626 ( -7.108 0.000 5.979) 9.288 4.626 ( 7.108 0.000 5.979) 9.288 4.983 ( -10.035 0.000 -2.212) 10.275 4.983 ( 10.035 0.000 -2.212) 10.275 ======================= Grid point 115 (40/72) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 7.041 12.983) 14.769 0.716 ( 0.000 8.355 11.897) 14.538 1.217 ( 0.000 4.725 5.732) 7.428 1.245 ( 0.000 4.135 -10.373) 11.166 1.286 ( 0.000 7.941 6.403) 10.201 1.368 ( 0.000 2.514 7.592) 7.998 1.474 ( 0.000 1.865 1.094) 2.162 1.514 ( 0.000 5.721 -3.427) 6.669 1.565 ( 0.000 8.307 -4.652) 9.520 1.865 ( 0.000 -0.525 1.177) 1.289 2.115 ( 0.000 1.221 1.292) 1.777 2.352 ( 0.000 1.290 -2.567) 2.873 2.564 ( 0.000 -1.257 5.475) 5.617 2.648 ( 0.000 1.605 6.171) 6.376 2.682 ( 0.000 -1.449 5.627) 5.811 2.752 ( 0.000 -1.089 0.415) 1.166 2.870 ( 0.000 3.066 -2.848) 4.185 2.945 ( 0.000 1.473 0.345) 1.513 2.989 ( 0.000 0.451 -3.704) 3.731 3.010 ( 0.000 -2.057 -4.685) 5.116 3.169 ( 0.000 -0.599 11.716) 11.731 3.237 ( 0.000 -2.344 -6.808) 7.200 3.361 ( 0.000 -2.969 1.816) 3.480 3.560 ( 0.000 -0.701 -4.722) 4.774 3.688 ( 0.000 -2.864 -2.356) 3.708 3.806 ( 0.000 0.203 -1.246) 1.262 3.841 ( 0.000 0.210 0.392) 0.445 3.863 ( 0.000 2.225 -1.467) 2.665 3.888 ( 0.000 4.401 -0.792) 4.471 3.891 ( 0.000 3.445 0.182) 3.450 4.036 ( 0.000 3.270 -2.306) 4.002 4.243 ( 0.000 0.333 -14.008) 14.012 4.337 ( 0.000 -0.603 3.082) 3.141 4.350 ( 0.000 -4.353 2.248) 4.899 4.845 ( 0.000 -8.096 9.343) 12.363 5.157 ( 0.000 -8.887 -5.048) 10.221 ======================= Grid point 116 (41/72) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 7.181 5.837 11.552) 14.802 0.800 ( 7.005 7.781 8.678) 13.599 1.094 ( -7.649 3.777 -0.770) 8.566 1.215 ( -8.943 5.530 0.300) 10.519 1.323 ( 5.734 4.215 9.805) 12.115 1.387 ( 4.039 7.155 -5.066) 9.652 1.470 ( 1.008 2.203 9.089) 9.406 1.508 ( -1.320 6.654 -5.821) 8.939 1.635 ( 3.535 4.464 -2.472) 6.208 1.869 ( -1.775 0.664 1.636) 2.504 2.138 ( 4.302 1.189 3.359) 5.586 2.369 ( -0.498 0.207 -1.067) 1.195 2.577 ( 1.032 -0.731 5.373) 5.520 2.626 ( -1.156 0.523 6.021) 6.153 2.738 ( 3.760 -1.218 3.003) 4.964 2.774 ( 2.285 0.197 3.439) 4.134 2.845 ( -1.945 1.640 -2.516) 3.578 2.945 ( -0.853 -0.020 -1.597) 1.811 2.984 ( 0.074 0.546 1.737) 1.823 2.999 ( -0.499 -0.788 -6.662) 6.727 3.118 ( -2.883 -0.868 10.545) 10.966 3.256 ( -0.818 -3.056 -3.067) 4.406 3.316 ( -1.675 -0.042 -5.611) 5.856 3.481 ( -5.078 -2.741 -4.034) 7.041 3.724 ( 1.537 -0.453 -2.050) 2.602 3.790 ( -0.861 -1.216 -2.197) 2.655 3.829 ( -0.566 0.535 -0.314) 0.840 3.852 ( -1.937 0.660 -1.874) 2.775 3.884 ( 0.024 3.219 -0.490) 3.256 3.905 ( -1.367 5.204 -2.115) 5.781 4.005 ( 1.807 1.941 0.080) 2.653 4.137 ( -3.244 -0.256 -3.650) 4.890 4.413 ( 6.104 -4.011 4.671) 8.670 4.582 ( 10.640 -1.078 -4.094) 11.452 4.806 ( -1.817 -7.591 8.028) 11.197 5.101 ( -5.160 -7.244 -5.292) 10.349 ======================= Grid point 117 (42/72) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -7.142 4.558 6.484) 10.669 0.908 ( 7.142 4.558 6.484) 10.669 1.002 ( -8.782 6.856 4.383) 11.972 1.002 ( 8.782 6.856 4.383) 11.972 1.440 ( -2.732 2.529 4.332) 5.712 1.440 ( 2.732 2.529 4.332) 5.712 1.467 ( -1.453 6.807 -5.821) 9.074 1.467 ( 1.453 6.807 -5.821) 9.074 1.756 ( -6.992 2.774 4.710) 8.875 1.756 ( 6.992 2.774 4.710) 8.875 2.285 ( -6.620 0.381 2.145) 6.969 2.285 ( 6.620 0.381 2.145) 6.969 2.601 ( -1.084 0.038 5.818) 5.918 2.601 ( 1.084 0.038 5.818) 5.918 2.798 ( -2.105 -0.609 -1.867) 2.879 2.798 ( 2.105 -0.609 -1.867) 2.879 2.878 ( -5.409 0.739 5.789) 7.957 2.878 ( 5.409 0.739 5.789) 7.957 2.984 ( -1.314 -1.079 -1.714) 2.415 2.984 ( 1.314 -1.079 -1.714) 2.415 3.148 ( -5.279 -0.555 0.063) 5.309 3.148 ( 5.279 -0.555 0.063) 5.309 3.369 ( -4.358 -1.581 -6.510) 7.992 3.369 ( 4.358 -1.581 -6.510) 7.992 3.757 ( -1.918 -0.999 -1.885) 2.868 3.757 ( 1.918 -0.999 -1.885) 2.868 3.822 ( -0.500 0.242 -0.676) 0.875 3.822 ( 0.500 0.242 -0.676) 0.875 3.890 ( -0.375 3.600 -0.635) 3.675 3.890 ( 0.375 3.600 -0.635) 3.675 4.069 ( -3.093 0.904 -2.018) 3.802 4.069 ( 3.093 0.904 -2.018) 3.802 4.581 ( -7.304 -4.620 6.229) 10.653 4.581 ( 7.304 -4.620 6.229) 10.653 4.931 ( -9.572 -4.862 -4.033) 11.469 4.931 ( 9.572 -4.862 -4.033) 11.469 ======================= Grid point 120 (43/72) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 10.345 8.093) 13.134 0.884 ( 0.000 8.366 8.921) 12.230 1.324 ( 0.000 4.825 -1.369) 5.015 1.337 ( 0.000 5.142 -6.950) 8.645 1.426 ( 0.000 4.819 5.305) 7.167 1.486 ( 0.000 9.763 10.066) 14.023 1.537 ( 0.000 5.349 4.211) 6.808 1.633 ( 0.000 5.975 -3.097) 6.730 1.772 ( 0.000 10.141 -7.318) 12.506 1.856 ( 0.000 0.936 -0.316) 0.988 2.173 ( 0.000 5.176 2.225) 5.634 2.389 ( 0.000 2.221 0.123) 2.224 2.529 ( 0.000 -1.724 3.519) 3.919 2.640 ( 0.000 -2.775 1.559) 3.183 2.695 ( 0.000 2.513 6.259) 6.744 2.729 ( 0.000 -0.972 3.618) 3.747 2.908 ( 0.000 0.283 -0.738) 0.790 2.946 ( 0.000 -2.164 2.744) 3.495 2.989 ( 0.000 0.827 -4.294) 4.373 3.004 ( 0.000 1.001 -2.369) 2.571 3.136 ( 0.000 -3.115 10.555) 11.005 3.181 ( 0.000 -3.131 -4.215) 5.251 3.325 ( 0.000 -0.081 2.831) 2.832 3.553 ( 0.000 0.101 -5.461) 5.462 3.626 ( 0.000 -3.480 -0.271) 3.491 3.812 ( 0.000 -0.176 -2.776) 2.782 3.836 ( 0.000 -0.354 0.317) 0.476 3.880 ( 0.000 0.195 -0.835) 0.857 3.966 ( 0.000 3.870 1.340) 4.095 3.973 ( 0.000 3.317 -1.241) 3.541 4.092 ( 0.000 1.355 -2.059) 2.465 4.201 ( 0.000 -6.030 -3.954) 7.211 4.291 ( 0.000 -0.031 -5.817) 5.817 4.339 ( 0.000 1.207 -1.803) 2.170 4.636 ( 0.000 -12.555 8.234) 15.014 4.960 ( 0.000 -10.454 -7.249) 12.721 ======================= Grid point 121 (44/72) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 5.923 9.202 9.120) 14.245 0.958 ( 6.279 8.207 7.018) 12.491 1.195 ( -6.600 6.270 -0.595) 9.123 1.324 ( -7.525 5.048 6.257) 11.012 1.429 ( 3.715 5.602 -2.119) 7.048 1.528 ( 0.172 4.056 7.052) 8.137 1.552 ( 3.912 8.797 -0.535) 9.642 1.625 ( -0.962 5.035 -4.712) 6.962 1.786 ( 1.564 9.012 -3.135) 9.669 1.906 ( 1.430 4.190 -0.039) 4.427 2.191 ( 3.169 4.594 3.597) 6.640 2.382 ( -1.293 1.174 1.198) 2.117 2.553 ( 1.828 -1.199 3.870) 4.445 2.639 ( -0.947 0.257 4.981) 5.077 2.703 ( 2.188 -1.850 0.679) 2.944 2.783 ( 3.915 0.269 4.897) 6.275 2.858 ( -3.078 -0.798 -0.109) 3.182 2.945 ( -1.581 0.037 -0.280) 1.606 2.957 ( -1.181 -1.088 1.662) 2.312 3.033 ( 1.011 2.320 -3.576) 4.381 3.081 ( -3.428 -3.005 10.457) 11.407 3.182 ( -0.004 -4.367 -1.397) 4.585 3.316 ( -1.181 0.109 -3.932) 4.107 3.434 ( -5.393 -1.932 -4.592) 7.342 3.713 ( 3.102 -0.717 -1.763) 3.639 3.771 ( -2.489 -0.756 -2.892) 3.890 3.824 ( -0.847 -0.856 -0.674) 1.380 3.856 ( -1.964 -0.032 -1.083) 2.243 3.957 ( 0.009 3.771 0.376) 3.790 4.005 ( -1.365 4.189 -2.609) 5.120 4.048 ( -0.046 2.044 -0.413) 2.086 4.126 ( -2.171 -0.982 -1.917) 3.058 4.308 ( 5.041 -6.310 4.831) 9.411 4.552 ( 3.236 -3.621 -1.364) 5.044 4.621 ( 4.802 -9.073 1.232) 10.339 4.936 ( -2.662 -8.970 -8.126) 12.393 ======================= Grid point 122 (45/72) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -6.428 7.890 6.604) 12.132 1.038 ( 6.428 7.890 6.604) 12.132 1.137 ( -8.197 6.984 5.280) 11.993 1.137 ( 8.197 6.984 5.280) 11.993 1.504 ( -2.587 3.918 2.251) 5.207 1.504 ( 2.587 3.918 2.251) 5.207 1.607 ( -0.891 6.150 -6.876) 9.267 1.607 ( 0.891 6.150 -6.876) 9.267 1.860 ( -4.332 8.099 3.087) 9.690 1.860 ( 4.332 8.099 3.087) 9.690 2.307 ( -5.402 2.019 2.734) 6.382 2.307 ( 5.402 2.019 2.734) 6.382 2.599 ( -2.234 -0.083 5.446) 5.887 2.599 ( 2.234 -0.083 5.446) 5.887 2.775 ( -3.599 -1.864 -1.501) 4.322 2.775 ( 3.599 -1.864 -1.501) 4.322 2.890 ( -3.932 0.256 5.215) 6.537 2.890 ( 3.932 0.256 5.215) 6.537 2.963 ( -3.733 -0.718 2.693) 4.658 2.963 ( 3.733 -0.718 2.693) 4.658 3.125 ( -4.445 -2.185 -0.148) 4.955 3.125 ( 4.445 -2.185 -0.148) 4.955 3.337 ( -3.431 -1.491 -7.125) 8.047 3.337 ( 3.431 -1.491 -7.125) 8.047 3.744 ( -1.001 -0.326 -1.431) 1.777 3.744 ( 1.001 -0.326 -1.431) 1.777 3.819 ( -1.021 -0.523 -1.168) 1.637 3.819 ( 1.021 -0.523 -1.168) 1.637 3.966 ( -0.956 3.968 -0.302) 4.092 3.966 ( 0.956 3.968 -0.302) 4.092 4.084 ( -1.836 0.341 -1.061) 2.148 4.084 ( 1.836 0.341 -1.061) 2.148 4.453 ( -6.768 -8.246 7.180) 12.859 4.453 ( 6.768 -8.246 7.180) 12.859 4.822 ( -7.754 -5.805 -8.483) 12.875 4.822 ( 7.754 -5.805 -8.483) 12.875 ======================= Grid point 125 (46/72) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 10.436 4.010) 11.180 1.038 ( 0.000 7.628 5.968) 9.686 1.385 ( 0.000 1.898 1.435) 2.379 1.442 ( 0.000 5.608 -4.123) 6.961 1.510 ( 0.000 3.085 -1.713) 3.529 1.606 ( 0.000 4.791 5.829) 7.545 1.697 ( 0.000 -0.486 -4.636) 4.662 1.730 ( 0.000 11.714 6.882) 13.587 1.828 ( 0.000 0.795 -4.514) 4.583 1.999 ( 0.000 8.174 -5.146) 9.659 2.318 ( 0.000 9.095 4.720) 10.247 2.427 ( 0.000 1.596 5.602) 5.825 2.513 ( 0.000 0.186 1.061) 1.077 2.587 ( 0.000 -2.326 1.274) 2.651 2.717 ( 0.000 -0.233 3.917) 3.924 2.725 ( 0.000 0.401 3.620) 3.642 2.877 ( 0.000 -3.526 3.007) 4.634 2.917 ( 0.000 -0.578 4.981) 5.015 2.976 ( 0.000 -3.397 1.243) 3.617 3.023 ( 0.000 -0.089 -0.202) 0.221 3.050 ( 0.000 -4.147 7.478) 8.551 3.146 ( 0.000 0.817 -5.345) 5.407 3.368 ( 0.000 4.394 1.939) 4.803 3.555 ( 0.000 -3.652 1.218) 3.850 3.562 ( 0.000 0.689 -4.744) 4.794 3.774 ( 0.000 -3.400 -4.295) 5.478 3.847 ( 0.000 1.076 0.257) 1.106 3.885 ( 0.000 0.486 -0.440) 0.656 4.007 ( 0.000 0.355 -0.952) 1.017 4.036 ( 0.000 3.170 0.579) 3.222 4.077 ( 0.000 -5.367 1.951) 5.711 4.082 ( 0.000 -1.849 0.177) 1.857 4.287 ( 0.000 -2.369 -7.630) 7.989 4.374 ( 0.000 1.769 -6.737) 6.966 4.406 ( 0.000 -8.947 5.713) 10.615 4.768 ( 0.000 -9.399 -9.982) 13.711 ======================= Grid point 126 (47/72) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 3.781 7.523 7.214) 11.088 1.130 ( 6.715 9.669 3.712) 12.343 1.308 ( -5.019 4.699 3.757) 7.835 1.427 ( -5.012 6.078 3.292) 8.538 1.509 ( 2.848 2.710 -4.959) 6.328 1.604 ( -0.239 3.658 1.743) 4.059 1.686 ( -0.134 1.674 -5.571) 5.819 1.718 ( -1.688 6.115 -1.670) 6.560 1.905 ( 5.901 4.972 1.233) 7.814 2.050 ( 3.051 8.281 -2.344) 9.131 2.318 ( 0.405 7.808 4.198) 8.874 2.411 ( -1.566 1.758 5.352) 5.847 2.540 ( 2.236 -0.226 2.097) 3.074 2.624 ( 2.272 -1.504 1.565) 3.142 2.688 ( -1.032 0.467 2.989) 3.196 2.764 ( 1.621 -2.432 0.932) 3.067 2.828 ( -1.682 -2.156 5.358) 6.016 2.931 ( -1.650 -2.309 5.481) 6.172 2.943 ( 0.232 -1.096 0.389) 1.186 3.020 ( -2.084 -2.612 7.548) 8.255 3.069 ( 0.953 -1.446 1.126) 2.066 3.100 ( -3.228 -0.502 -2.082) 3.874 3.323 ( -2.761 0.579 -3.354) 4.383 3.408 ( -5.359 -0.593 -4.585) 7.077 3.699 ( 4.290 -0.660 -2.058) 4.804 3.757 ( -0.965 -0.898 -2.646) 2.956 3.811 ( -1.855 -0.046 -0.177) 1.864 3.859 ( -1.969 0.563 -1.239) 2.393 4.021 ( 0.549 2.346 -0.456) 2.453 4.048 ( 0.804 0.986 -0.848) 1.529 4.071 ( -0.341 -0.581 0.727) 0.992 4.105 ( 0.038 -1.129 -0.015) 1.129 4.203 ( 0.064 -3.083 1.551) 3.452 4.366 ( -2.568 -10.631 7.620) 13.330 4.557 ( 8.839 -1.836 -10.859) 14.121 4.768 ( -0.617 -8.426 -10.779) 13.695 ======================= Grid point 127 (48/72) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -5.663 5.458 7.204) 10.666 1.171 ( 5.663 5.458 7.204) 10.666 1.296 ( -6.435 9.660 3.617) 12.157 1.296 ( 6.435 9.660 3.617) 12.157 1.575 ( -2.639 2.931 -1.624) 4.265 1.575 ( 2.639 2.931 -1.624) 4.265 1.688 ( -0.505 2.311 -6.457) 6.877 1.688 ( 0.505 2.311 -6.457) 6.877 2.040 ( -4.556 9.387 2.256) 10.675 2.040 ( 4.556 9.387 2.256) 10.675 2.356 ( -2.822 2.623 3.721) 5.356 2.356 ( 2.822 2.623 3.721) 5.356 2.605 ( -3.023 0.729 4.116) 5.159 2.605 ( 3.023 0.729 4.116) 5.159 2.726 ( -3.144 -3.119 -0.877) 4.515 2.726 ( 3.144 -3.119 -0.877) 4.515 2.879 ( -3.227 -1.476 4.901) 6.050 2.879 ( 3.227 -1.476 4.901) 6.050 2.964 ( -2.762 0.330 6.066) 6.673 2.964 ( 2.762 0.330 6.066) 6.673 3.057 ( -0.210 -4.137 -0.196) 4.147 3.057 ( 0.210 -4.137 -0.196) 4.147 3.319 ( -2.460 -0.364 -6.866) 7.303 3.319 ( 2.460 -0.364 -6.866) 7.303 3.745 ( -0.976 0.456 -0.807) 1.346 3.745 ( 0.976 0.456 -0.807) 1.346 3.811 ( -1.995 0.030 -1.870) 2.735 3.811 ( 1.995 0.030 -1.870) 2.735 4.037 ( -1.077 2.953 -0.952) 3.284 4.037 ( 1.077 2.953 -0.952) 3.284 4.081 ( -1.010 -0.137 -0.026) 1.019 4.081 ( 1.010 -0.137 -0.026) 1.019 4.284 ( -4.584 -8.407 7.340) 12.065 4.284 ( 4.584 -8.407 7.340) 12.065 4.712 ( -4.744 -5.687 -11.572) 13.739 4.712 ( 4.744 -5.687 -11.572) 13.739 ======================= Grid point 130 (49/72) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 7.633 2.058) 7.905 1.204 ( 0.000 8.207 0.814) 8.247 1.410 ( 0.000 0.861 0.542) 1.018 1.544 ( 0.000 0.993 -0.646) 1.184 1.544 ( 0.000 4.032 -4.815) 6.280 1.642 ( 0.000 -3.443 -2.558) 4.290 1.686 ( 0.000 2.957 -0.207) 2.964 1.807 ( 0.000 -4.064 -7.541) 8.566 1.958 ( 0.000 11.758 6.300) 13.339 2.128 ( 0.000 5.922 -0.961) 5.999 2.447 ( 0.000 0.207 6.222) 6.226 2.452 ( 0.000 2.389 5.566) 6.057 2.531 ( 0.000 1.578 1.856) 2.437 2.577 ( 0.000 1.768 0.716) 1.908 2.718 ( 0.000 -0.947 6.622) 6.689 2.724 ( 0.000 -0.243 2.453) 2.465 2.782 ( 0.000 -4.385 4.743) 6.459 2.823 ( 0.000 -8.828 7.641) 11.675 2.935 ( 0.000 -4.136 5.177) 6.626 2.944 ( 0.000 0.422 1.861) 1.909 3.083 ( 0.000 4.163 1.971) 4.606 3.211 ( 0.000 4.770 -2.931) 5.598 3.461 ( 0.000 2.000 -1.170) 2.317 3.508 ( 0.000 1.355 2.229) 2.609 3.570 ( 0.000 -0.481 -2.145) 2.199 3.683 ( 0.000 -5.749 -4.206) 7.124 3.868 ( 0.000 1.068 -0.154) 1.079 3.897 ( 0.000 0.686 -0.216) 0.719 3.993 ( 0.000 -1.672 -0.799) 1.853 4.000 ( 0.000 -1.951 0.321) 1.978 4.049 ( 0.000 -0.899 0.620) 1.092 4.105 ( 0.000 3.097 0.124) 3.100 4.179 ( 0.000 -4.737 1.547) 4.983 4.339 ( 0.000 -0.733 -5.554) 5.602 4.390 ( 0.000 -0.315 -8.645) 8.651 4.588 ( 0.000 -9.392 -10.189) 13.857 ======================= Grid point 131 (50/72) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 2.231 6.942 3.836) 8.239 1.305 ( 5.091 7.426 0.351) 9.010 1.388 ( -0.994 4.211 4.413) 6.180 1.522 ( 0.264 1.761 -3.910) 4.297 1.566 ( 0.880 3.869 -2.371) 4.622 1.641 ( -1.643 -0.657 -4.094) 4.460 1.692 ( 0.937 0.815 -2.296) 2.610 1.767 ( -2.992 -1.189 -4.973) 5.925 2.037 ( 6.682 8.503 4.785) 11.826 2.177 ( 3.724 5.012 -0.497) 6.264 2.418 ( -1.673 1.478 5.173) 5.635 2.468 ( -1.864 3.218 6.076) 7.124 2.539 ( 2.492 0.075 1.335) 2.828 2.613 ( 1.526 1.131 1.882) 2.674 2.701 ( -1.007 -2.453 1.593) 3.093 2.716 ( -0.666 0.243 3.481) 3.552 2.749 ( -1.000 -5.117 6.284) 8.165 2.834 ( 0.903 -7.405 5.785) 9.441 2.926 ( -1.951 -0.902 3.010) 3.698 2.936 ( 0.136 -4.267 2.403) 4.899 3.066 ( -1.788 3.321 4.491) 5.865 3.166 ( -4.202 4.561 -0.610) 6.231 3.325 ( -4.950 -0.747 -2.372) 5.540 3.411 ( -5.914 0.190 -3.211) 6.732 3.694 ( 4.714 0.269 -2.361) 5.279 3.732 ( 3.726 -1.507 -0.665) 4.073 3.825 ( -2.774 1.251 -0.158) 3.047 3.880 ( -1.683 1.321 -1.331) 2.520 4.019 ( 1.521 -1.999 0.369) 2.539 4.030 ( 1.651 -1.530 0.661) 2.346 4.062 ( 1.441 -1.492 0.552) 2.147 4.112 ( 0.560 2.772 0.490) 2.870 4.169 ( -0.776 -2.771 0.536) 2.927 4.244 ( -4.198 0.444 -0.486) 4.249 4.502 ( 5.437 -3.912 -11.175) 13.028 4.602 ( 0.707 -8.846 -10.888) 14.046 ======================= Grid point 132 (51/72) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -3.945 5.158 4.577) 7.945 1.269 ( 3.945 5.158 4.577) 7.945 1.489 ( -5.170 9.518 1.675) 10.960 1.489 ( 5.170 9.518 1.675) 10.960 1.594 ( -2.597 -1.733 -5.612) 6.422 1.594 ( 2.597 -1.733 -5.612) 6.422 1.712 ( -1.317 0.833 -3.940) 4.237 1.712 ( 1.317 0.833 -3.940) 4.237 2.199 ( -4.847 6.881 2.806) 8.872 2.199 ( 4.847 6.881 2.806) 8.872 2.392 ( -0.942 0.736 4.243) 4.408 2.392 ( 0.942 0.736 4.243) 4.408 2.624 ( -2.724 0.731 3.798) 4.731 2.624 ( 2.724 0.731 3.798) 4.731 2.665 ( -1.189 -2.408 0.761) 2.791 2.665 ( 1.189 -2.408 0.761) 2.791 2.828 ( -3.803 -4.002 1.717) 5.782 2.828 ( 3.803 -4.002 1.717) 5.782 2.902 ( -2.047 -5.505 4.680) 7.510 2.902 ( 2.047 -5.505 4.680) 7.510 3.064 ( -3.459 4.512 3.486) 6.669 3.064 ( 3.459 4.512 3.486) 6.669 3.310 ( -2.697 -1.006 -4.165) 5.063 3.310 ( 2.697 -1.006 -4.165) 5.063 3.763 ( -2.512 1.362 -0.405) 2.886 3.763 ( 2.512 1.362 -0.405) 2.886 3.823 ( -3.373 0.910 -1.909) 3.981 3.823 ( 3.373 0.910 -1.909) 3.981 4.041 ( -0.364 -1.367 0.427) 1.478 4.041 ( 0.364 -1.367 0.427) 1.478 4.108 ( -1.621 -0.828 0.327) 1.850 4.108 ( 1.621 -0.828 0.327) 1.850 4.173 ( -1.991 0.368 2.090) 2.910 4.173 ( 1.991 0.368 2.090) 2.910 4.590 ( -2.176 -7.082 -11.803) 13.935 4.590 ( 2.176 -7.082 -11.803) 13.935 ======================= Grid point 135 (52/72) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.000 5.728 -2.203) 6.137 1.327 ( 0.000 4.232 -1.522) 4.497 1.423 ( 0.000 1.191 -2.558) 2.822 1.508 ( 0.000 -5.669 -7.002) 9.009 1.576 ( 0.000 3.060 -1.744) 3.522 1.651 ( 0.000 0.226 -0.620) 0.660 1.697 ( 0.000 -3.895 -4.085) 5.644 1.710 ( 0.000 -0.476 -0.623) 0.784 2.172 ( 0.000 9.180 4.766) 10.344 2.231 ( 0.000 3.435 2.415) 4.199 2.441 ( 0.000 -0.332 5.831) 5.841 2.449 ( 0.000 -0.977 6.168) 6.245 2.554 ( 0.000 -0.519 0.697) 0.869 2.568 ( 0.000 -3.438 1.074) 3.602 2.645 ( 0.000 -2.314 5.950) 6.384 2.648 ( 0.000 -4.635 8.243) 9.456 2.744 ( 0.000 0.601 3.239) 3.294 2.764 ( 0.000 -0.931 4.587) 4.681 2.914 ( 0.000 1.507 3.584) 3.888 2.942 ( 0.000 -0.833 2.469) 2.606 3.202 ( 0.000 7.400 5.632) 9.299 3.282 ( 0.000 0.971 2.938) 3.094 3.442 ( 0.000 -0.764 -0.016) 0.764 3.493 ( 0.000 -6.337 2.102) 6.677 3.585 ( 0.000 3.194 -2.964) 4.357 3.616 ( 0.000 -0.868 -6.668) 6.724 3.888 ( 0.000 0.957 -0.879) 1.299 3.903 ( 0.000 -0.376 -0.981) 1.051 3.969 ( 0.000 -0.127 0.453) 0.470 3.980 ( 0.000 -0.741 0.228) 0.776 4.049 ( 0.000 0.808 1.157) 1.411 4.082 ( 0.000 -2.551 2.620) 3.656 4.235 ( 0.000 7.329 -4.535) 8.618 4.339 ( 0.000 0.853 -8.271) 8.315 4.367 ( 0.000 -1.821 -9.015) 9.197 4.403 ( 0.000 -9.352 -8.214) 12.447 ======================= Grid point 136 (53/72) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 1.777 6.870 -0.288) 7.102 1.416 ( 1.379 4.830 -2.688) 5.697 1.432 ( 3.517 -1.766 -1.509) 4.214 1.512 ( 0.253 -4.136 -5.908) 7.217 1.588 ( 1.755 3.379 -2.345) 4.472 1.677 ( 1.554 -2.830 -2.986) 4.398 1.681 ( -0.736 2.072 -1.528) 2.678 1.723 ( 0.517 -1.497 -0.870) 1.807 2.205 ( 3.316 7.441 4.024) 9.086 2.254 ( 2.390 2.272 2.022) 3.868 2.430 ( -1.552 0.771 6.106) 6.347 2.474 ( -1.244 -2.301 6.095) 6.633 2.551 ( 1.667 1.320 1.208) 2.446 2.617 ( 3.382 -4.433 1.192) 5.701 2.620 ( -0.892 -1.105 4.827) 5.032 2.650 ( 0.538 -5.618 5.817) 8.105 2.713 ( -1.547 2.311 3.848) 4.747 2.764 ( -0.299 -1.696 3.450) 3.856 2.884 ( -3.066 0.457 2.702) 4.112 2.914 ( -3.266 -1.472 2.029) 4.117 3.170 ( -1.866 6.356 5.017) 8.309 3.242 ( -2.872 1.418 1.743) 3.647 3.304 ( -6.207 0.061 -1.106) 6.305 3.372 ( -6.666 -4.380 -0.339) 7.983 3.705 ( 5.738 0.757 -2.310) 6.232 3.716 ( 5.429 -0.279 -1.241) 5.577 3.856 ( -2.237 1.971 -0.182) 2.987 3.889 ( -1.584 -0.828 -0.548) 1.870 3.993 ( 1.630 -0.208 0.980) 1.913 4.004 ( 1.820 -1.059 0.566) 2.181 4.047 ( -0.202 0.226 1.348) 1.382 4.076 ( -0.633 -2.760 2.897) 4.051 4.248 ( 1.118 7.783 -5.337) 9.503 4.307 ( -1.466 4.816 -7.430) 8.975 4.405 ( 1.995 -6.267 -9.895) 11.882 4.427 ( 1.398 -8.585 -9.193) 12.656 ======================= Grid point 137 (54/72) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -2.337 6.433 -0.381) 6.855 1.381 ( 2.337 6.433 -0.381) 6.855 1.509 ( -1.554 -6.166 -4.721) 7.920 1.509 ( 1.554 -6.166 -4.721) 7.920 1.646 ( -2.861 6.076 -0.519) 6.736 1.646 ( 2.861 6.076 -0.519) 6.736 1.716 ( -1.362 -1.231 -2.146) 2.824 1.716 ( 1.362 -1.231 -2.146) 2.824 2.309 ( -2.644 4.593 3.577) 6.394 2.309 ( 2.644 4.593 3.577) 6.394 2.378 ( -1.971 -2.279 3.808) 4.856 2.378 ( 1.971 -2.279 3.808) 4.856 2.616 ( -2.442 0.354 3.598) 4.363 2.616 ( 2.442 0.354 3.598) 4.363 2.650 ( -1.648 -1.568 4.177) 4.756 2.650 ( 1.648 -1.568 4.177) 4.756 2.763 ( -2.843 -0.360 -0.295) 2.881 2.763 ( 2.843 -0.360 -0.295) 2.881 2.810 ( -2.274 -3.971 3.264) 5.621 2.810 ( 2.274 -3.971 3.264) 5.621 3.172 ( -2.444 5.787 2.879) 6.910 3.172 ( 2.444 5.787 2.879) 6.910 3.266 ( -2.366 -3.667 -0.215) 4.370 3.266 ( 2.366 -3.667 -0.215) 4.370 3.797 ( -3.194 1.963 -0.376) 3.768 3.797 ( 3.194 1.963 -0.376) 3.768 3.827 ( -3.964 -0.809 -0.634) 4.095 3.827 ( 3.964 -0.809 -0.634) 4.095 4.025 ( -0.785 0.203 1.413) 1.629 4.025 ( 0.785 0.203 1.413) 1.629 4.053 ( -1.250 -2.513 2.377) 3.678 4.053 ( 1.250 -2.513 2.377) 3.678 4.277 ( -1.350 7.630 -6.633) 10.200 4.277 ( 1.350 7.630 -6.633) 10.200 4.438 ( -0.596 -8.440 -10.150) 13.214 4.438 ( 0.596 -8.440 -10.150) 13.214 ======================= Grid point 165 (55/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 0.000 -13.642) 13.642 0.919 ( 0.000 0.000 13.642) 13.642 0.932 ( 0.000 0.000 -17.630) 17.630 0.932 ( 0.000 0.000 17.630) 17.630 1.301 ( 0.000 0.000 -5.658) 5.658 1.301 ( 0.000 0.000 5.658) 5.658 1.465 ( 0.000 0.000 -3.501) 3.501 1.465 ( 0.000 0.000 3.501) 3.501 1.755 ( 0.000 0.000 -12.526) 12.526 1.755 ( 0.000 0.000 12.526) 12.526 2.212 ( 0.000 0.000 -7.399) 7.399 2.212 ( 0.000 0.000 7.399) 7.399 2.688 ( 0.000 0.000 -4.378) 4.378 2.688 ( 0.000 0.000 4.378) 4.378 2.750 ( 0.000 0.000 -4.654) 4.654 2.750 ( 0.000 0.000 4.654) 4.654 2.883 ( 0.000 0.000 -3.280) 3.280 2.883 ( 0.000 0.000 3.280) 3.280 2.932 ( 0.000 0.000 -4.862) 4.862 2.932 ( 0.000 0.000 4.862) 4.862 3.213 ( 0.000 0.000 -3.372) 3.372 3.213 ( 0.000 0.000 3.372) 3.372 3.513 ( 0.000 0.000 -3.101) 3.101 3.513 ( 0.000 0.000 3.101) 3.101 3.747 ( 0.000 0.000 -7.380) 7.380 3.747 ( 0.000 0.000 7.380) 7.380 3.815 ( 0.000 0.000 -0.355) 0.355 3.815 ( 0.000 0.000 0.355) 0.355 3.840 ( 0.000 0.000 -0.519) 0.519 3.840 ( 0.000 0.000 0.519) 0.519 4.014 ( 0.000 0.000 -3.732) 3.732 4.014 ( 0.000 0.000 3.732) 3.732 4.408 ( 0.000 0.000 -1.094) 1.094 4.408 ( 0.000 0.000 1.094) 1.094 5.116 ( 0.000 0.000 -7.614) 7.614 5.116 ( 0.000 0.000 7.614) 7.614 ======================= Grid point 167 (56/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 1.281 0.000 -10.065) 10.146 0.937 ( 1.281 0.000 10.065) 10.146 0.950 ( 1.111 0.000 -12.191) 12.242 0.950 ( 1.111 0.000 12.191) 12.242 1.292 ( -0.664 0.000 -4.486) 4.535 1.292 ( -0.664 0.000 4.486) 4.535 1.473 ( 0.509 0.000 -5.298) 5.322 1.473 ( 0.509 0.000 5.298) 5.322 1.798 ( 3.432 0.000 -10.501) 11.048 1.798 ( 3.432 0.000 10.501) 11.048 2.250 ( 2.541 0.000 -7.633) 8.045 2.250 ( 2.541 0.000 7.633) 8.045 2.691 ( 0.170 0.000 -3.267) 3.271 2.691 ( 0.170 0.000 3.267) 3.271 2.750 ( -0.069 0.000 -3.467) 3.468 2.750 ( -0.069 0.000 3.467) 3.468 2.894 ( 0.940 0.000 -0.668) 1.153 2.894 ( 0.940 0.000 0.668) 1.153 2.951 ( 1.152 0.000 -6.389) 6.492 2.951 ( 1.152 0.000 6.389) 6.492 3.197 ( -0.402 0.000 -1.422) 1.478 3.197 ( -0.402 0.000 1.422) 1.478 3.415 ( -8.204 0.000 -7.216) 10.926 3.415 ( -8.204 0.000 7.216) 10.926 3.724 ( 0.484 0.000 -3.165) 3.202 3.724 ( 0.484 0.000 3.165) 3.202 3.815 ( 0.024 0.000 -0.267) 0.268 3.815 ( 0.024 0.000 0.267) 0.268 3.839 ( -0.066 0.000 -0.392) 0.397 3.839 ( -0.066 0.000 0.392) 0.397 4.037 ( 0.164 0.000 -3.990) 3.993 4.037 ( 0.164 0.000 3.990) 3.993 4.537 ( 9.744 0.000 -3.005) 10.197 4.537 ( 9.744 0.000 3.005) 10.197 5.055 ( -5.172 0.000 -6.913) 8.633 5.055 ( -5.172 0.000 6.913) 8.633 ======================= Grid point 169 (57/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.283 ( -0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.479 ( -0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.852 ( -0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.693 ( -0.000 0.000 -0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 -0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.255 ( -0.000 0.000 -0.000) 0.000 3.255 ( -0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.700 ( -0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.952 ( -0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 175 (58/72) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 2.056 -5.128) 5.524 0.926 ( 0.000 2.056 5.128) 5.524 1.026 ( 0.000 7.506 -1.509) 7.656 1.026 ( 0.000 7.506 1.509) 7.656 1.397 ( 0.000 8.777 -5.649) 10.438 1.397 ( 0.000 8.777 5.649) 10.438 1.505 ( 0.000 4.128 -3.709) 5.550 1.505 ( 0.000 4.128 3.709) 5.550 1.756 ( 0.000 0.062 -11.401) 11.401 1.756 ( 0.000 0.062 11.401) 11.401 2.225 ( 0.000 1.715 -7.745) 7.933 2.225 ( 0.000 1.715 7.745) 7.933 2.666 ( 0.000 -2.454 -3.780) 4.507 2.666 ( 0.000 -2.454 3.780) 4.507 2.775 ( 0.000 2.353 -5.132) 5.646 2.775 ( 0.000 2.353 5.132) 5.646 2.884 ( 0.000 -0.243 -5.078) 5.084 2.884 ( 0.000 -0.243 5.078) 5.084 2.936 ( 0.000 0.884 -1.962) 2.152 2.936 ( 0.000 0.884 1.962) 2.152 3.218 ( 0.000 0.225 -3.341) 3.348 3.218 ( 0.000 0.225 3.341) 3.348 3.476 ( 0.000 -2.867 -4.245) 5.122 3.476 ( 0.000 -2.867 4.245) 5.122 3.733 ( 0.000 -0.986 -6.220) 6.298 3.733 ( 0.000 -0.986 6.220) 6.298 3.846 ( 0.000 0.758 -0.301) 0.816 3.846 ( 0.000 0.758 0.301) 0.816 3.888 ( 0.000 5.235 -0.779) 5.293 3.888 ( 0.000 5.235 0.779) 5.293 4.022 ( 0.000 1.085 -3.143) 3.325 4.022 ( 0.000 1.085 3.143) 3.325 4.376 ( 0.000 -3.127 -0.284) 3.140 4.376 ( 0.000 -3.127 0.284) 3.140 5.025 ( 0.000 -8.923 -7.251) 11.498 5.025 ( 0.000 -8.923 7.251) 11.498 ======================= Grid point 177 (59/72) ======================= q-point: ( 0.25 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 2.588 3.218 -5.108) 6.569 0.960 ( 2.588 3.218 5.108) 6.569 1.040 ( 0.608 7.440 -8.322) 11.179 1.040 ( 0.608 7.440 8.322) 11.179 1.374 ( -1.251 7.311 -4.726) 8.795 1.374 ( -1.251 7.311 4.726) 8.795 1.506 ( -0.261 3.471 -4.836) 5.959 1.506 ( -0.261 3.471 4.836) 5.959 1.803 ( 3.591 0.728 -9.349) 10.041 1.803 ( 3.591 0.728 9.349) 10.041 2.260 ( 2.343 1.260 -7.479) 7.938 2.260 ( 2.343 1.260 7.479) 7.938 2.678 ( 0.988 -1.620 -3.536) 4.013 2.678 ( 0.988 -1.620 3.536) 4.013 2.760 ( -1.109 1.032 -4.547) 4.793 2.760 ( -1.109 1.032 4.547) 4.793 2.902 ( 1.252 0.582 -0.750) 1.572 2.902 ( 1.252 0.582 0.750) 1.572 2.958 ( 1.498 0.924 -5.294) 5.578 2.958 ( 1.498 0.924 5.294) 5.578 3.195 ( -1.048 -0.279 -1.095) 1.541 3.195 ( -1.048 -0.279 1.095) 1.541 3.389 ( -7.471 -2.339 -6.652) 10.273 3.389 ( -7.471 -2.339 6.652) 10.273 3.715 ( 0.340 -0.593 -2.462) 2.555 3.715 ( 0.340 -0.593 2.462) 2.555 3.828 ( -0.950 0.484 -0.368) 1.128 3.828 ( -0.950 0.484 0.368) 1.128 3.881 ( 0.025 4.028 -0.357) 4.044 3.881 ( 0.025 4.028 0.357) 4.044 4.048 ( 0.259 1.132 -3.619) 3.801 4.048 ( 0.259 1.132 3.619) 3.801 4.503 ( 9.466 -3.338 -3.566) 10.652 4.503 ( 9.466 -3.338 3.566) 10.652 4.971 ( -4.584 -8.193 -6.858) 11.627 4.971 ( -4.584 -8.193 6.858) 11.627 ======================= Grid point 179 (60/72) ======================= q-point: (-0.50 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.000 4.661 0.000) 4.661 1.009 ( 0.000 4.661 0.000) 4.661 1.033 ( 0.000 6.982 0.000) 6.982 1.033 ( 0.000 6.982 0.000) 6.982 1.361 ( 0.000 6.927 0.000) 6.927 1.361 ( 0.000 6.927 0.000) 6.927 1.499 ( 0.000 2.079 0.000) 2.079 1.499 ( -0.000 2.079 0.000) 2.079 1.857 ( 0.000 0.986 0.000) 0.986 1.857 ( 0.000 0.986 0.000) 0.986 2.292 ( 0.000 1.023 0.000) 1.023 2.292 ( 0.000 1.023 0.000) 1.023 2.697 ( -0.000 0.111 -0.000) 0.111 2.697 ( 0.000 0.111 -0.000) 0.111 2.741 ( -0.000 -0.777 0.000) 0.777 2.741 ( 0.000 -0.777 0.000) 0.777 2.924 ( 0.000 1.237 -0.000) 1.237 2.924 ( 0.000 1.237 0.000) 1.237 2.973 ( 0.000 1.128 0.000) 1.128 2.973 ( 0.000 1.128 0.000) 1.128 3.222 ( -0.000 -1.593 -0.000) 1.593 3.222 ( 0.000 -1.593 0.000) 1.593 3.239 ( -0.000 -1.508 -0.000) 1.508 3.239 ( -0.000 -1.508 0.000) 1.508 3.732 ( -0.000 -0.543 0.000) 0.543 3.732 ( 0.000 -0.543 0.000) 0.543 3.814 ( 0.000 -0.260 0.000) 0.260 3.814 ( 0.000 -0.260 0.000) 0.260 3.882 ( 0.000 3.855 0.000) 3.855 3.882 ( 0.000 3.855 0.000) 3.855 4.043 ( -0.000 1.248 0.000) 1.248 4.043 ( 0.000 1.248 0.000) 1.248 4.661 ( -0.000 -3.822 -0.000) 3.822 4.661 ( 0.000 -3.822 0.000) 3.822 4.877 ( -0.000 -7.394 0.000) 7.394 4.877 ( 0.000 -7.394 0.000) 7.394 ======================= Grid point 185 (61/72) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 5.012 -4.645) 6.833 0.996 ( 0.000 5.012 4.645) 6.833 1.187 ( 0.000 8.423 -2.404) 8.760 1.187 ( 0.000 8.423 2.404) 8.760 1.560 ( 0.000 5.851 -5.234) 7.850 1.560 ( 0.000 5.851 5.234) 7.850 1.637 ( 0.000 8.962 -4.863) 10.197 1.637 ( 0.000 8.962 4.863) 10.197 1.757 ( 0.000 0.775 -8.902) 8.936 1.757 ( 0.000 0.775 8.902) 8.936 2.294 ( 0.000 5.672 -7.497) 9.400 2.294 ( 0.000 5.672 7.497) 9.400 2.610 ( 0.000 -2.909 -3.273) 4.379 2.610 ( 0.000 -2.909 3.273) 4.379 2.799 ( 0.000 -0.560 -1.458) 1.562 2.799 ( 0.000 -0.560 1.458) 1.562 2.883 ( 0.000 0.706 -1.990) 2.112 2.883 ( 0.000 0.706 1.990) 2.112 2.973 ( 0.000 2.598 -0.092) 2.599 2.973 ( 0.000 2.598 0.092) 2.599 3.204 ( 0.000 -2.164 -3.075) 3.760 3.204 ( 0.000 -2.164 3.075) 3.760 3.435 ( 0.000 -0.839 -5.667) 5.728 3.435 ( 0.000 -0.839 5.667) 5.728 3.704 ( 0.000 -2.269 -6.936) 7.297 3.704 ( 0.000 -2.269 6.936) 7.297 3.852 ( 0.000 0.212 -1.219) 1.238 3.852 ( 0.000 0.212 1.219) 1.238 3.983 ( 0.000 3.732 -1.287) 3.948 3.983 ( 0.000 3.732 1.287) 3.948 4.059 ( 0.000 2.439 -1.157) 2.699 4.059 ( 0.000 2.439 1.157) 2.699 4.301 ( 0.000 -4.055 -1.811) 4.440 4.301 ( 0.000 -4.055 1.811) 4.440 4.804 ( 0.000 -12.775 -7.370) 14.748 4.804 ( 0.000 -12.775 7.370) 14.748 ======================= Grid point 187 (62/72) ======================= q-point: ( 0.25 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 4.389 6.092 -3.375) 8.231 1.054 ( 4.389 6.092 3.375) 8.231 1.200 ( 0.446 8.370 -7.324) 11.131 1.200 ( 0.446 8.370 7.324) 11.131 1.511 ( -2.728 5.283 -5.778) 8.291 1.511 ( -2.728 5.283 5.778) 8.291 1.597 ( -2.447 4.859 -2.437) 5.961 1.597 ( -2.447 4.859 2.437) 5.961 1.848 ( 5.388 4.702 -5.833) 9.229 1.848 ( 5.388 4.702 5.833) 9.229 2.313 ( 1.272 4.391 -6.585) 8.016 2.313 ( 1.272 4.391 6.585) 8.016 2.637 ( 2.290 -2.270 -3.449) 4.721 2.637 ( 2.290 -2.270 3.449) 4.721 2.768 ( -2.245 -0.546 -3.979) 4.601 2.768 ( -2.245 -0.546 3.979) 4.601 2.910 ( 1.991 0.290 -1.620) 2.583 2.910 ( 1.991 0.290 1.620) 2.583 2.994 ( 1.371 2.562 -2.117) 3.595 2.994 ( 1.371 2.562 2.117) 3.595 3.179 ( -1.662 -1.713 -2.133) 3.200 3.179 ( -1.662 -1.713 2.133) 3.200 3.338 ( -7.603 -2.594 -5.833) 9.928 3.338 ( -7.603 -2.594 5.833) 9.928 3.704 ( 0.906 -0.520 -1.907) 2.174 3.704 ( 0.906 -0.520 1.907) 2.174 3.828 ( -1.608 -0.286 -1.007) 1.919 3.828 ( -1.608 -0.286 1.007) 1.919 3.966 ( -0.361 4.109 -0.831) 4.208 3.966 ( -0.361 4.109 0.831) 4.208 4.074 ( -0.021 1.297 -2.395) 2.724 4.074 ( -0.021 1.297 2.395) 2.724 4.422 ( 8.663 -4.622 -5.863) 11.437 4.422 ( 8.663 -4.622 5.863) 11.437 4.767 ( -3.297 -11.835 -7.603) 14.448 4.767 ( -3.297 -11.835 7.603) 14.448 ======================= Grid point 189 (63/72) ======================= q-point: (-0.50 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.000 8.289 -0.000) 8.289 1.138 ( 0.000 8.289 0.000) 8.289 1.180 ( -0.000 7.321 0.000) 7.321 1.180 ( 0.000 7.321 0.000) 7.321 1.485 ( -0.000 4.277 0.000) 4.277 1.485 ( 0.000 4.277 0.000) 4.277 1.558 ( -0.000 3.787 0.000) 3.787 1.558 ( 0.000 3.787 0.000) 3.787 1.919 ( -0.000 6.038 0.000) 6.038 1.919 ( 0.000 6.038 0.000) 6.038 2.331 ( -0.000 2.980 0.000) 2.980 2.331 ( 0.000 2.980 0.000) 2.980 2.689 ( -0.000 -0.928 -0.000) 0.928 2.689 ( 0.000 -0.928 -0.000) 0.928 2.720 ( -0.000 -1.367 0.000) 1.367 2.720 ( 0.000 -1.367 0.000) 1.367 2.954 ( -0.000 1.527 -0.000) 1.527 2.954 ( 0.000 1.527 0.000) 1.527 2.999 ( 0.000 1.381 0.000) 1.381 2.999 ( 0.000 1.381 0.000) 1.381 3.177 ( 0.000 -2.980 -0.000) 2.980 3.177 ( 0.000 -2.980 0.000) 2.980 3.203 ( -0.000 -2.059 -0.000) 2.059 3.203 ( 0.000 -2.059 0.000) 2.059 3.727 ( 0.000 0.172 0.000) 0.172 3.727 ( -0.000 0.172 0.000) 0.172 3.802 ( 0.000 -0.957 0.000) 0.957 3.802 ( 0.000 -0.957 0.000) 0.957 3.964 ( 0.000 4.071 0.000) 4.071 3.964 ( 0.000 4.071 0.000) 4.071 4.070 ( 0.000 1.159 0.000) 1.159 4.070 ( -0.000 1.159 0.000) 1.159 4.569 ( -0.000 -5.177 -0.000) 5.177 4.569 ( 0.000 -5.177 -0.000) 5.177 4.690 ( -0.000 -11.182 0.000) 11.182 4.690 ( 0.000 -11.182 0.000) 11.182 ======================= Grid point 195 (64/72) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 6.180 -2.024) 6.503 1.108 ( 0.000 6.180 2.024) 6.503 1.335 ( 0.000 6.404 -2.552) 6.894 1.335 ( 0.000 6.404 2.552) 6.894 1.630 ( 0.000 1.773 -4.683) 5.008 1.630 ( 0.000 1.773 4.683) 5.008 1.695 ( 0.000 -1.432 -4.917) 5.121 1.695 ( 0.000 -1.432 4.917) 5.121 1.884 ( 0.000 10.051 -6.443) 11.939 1.884 ( 0.000 10.051 6.443) 11.939 2.433 ( 0.000 7.568 -4.609) 8.861 2.433 ( 0.000 7.568 4.609) 8.861 2.563 ( 0.000 -1.785 -2.993) 3.485 2.563 ( 0.000 -1.785 2.993) 3.485 2.777 ( 0.000 -0.868 -0.027) 0.868 2.777 ( 0.000 -0.868 0.027) 0.868 2.903 ( 0.000 0.899 -1.579) 1.817 2.903 ( 0.000 0.899 1.579) 1.817 3.023 ( 0.000 2.110 -0.014) 2.110 3.023 ( 0.000 2.110 0.014) 2.110 3.127 ( 0.000 -5.033 -1.401) 5.224 3.127 ( 0.000 -5.033 1.401) 5.224 3.447 ( 0.000 1.839 -5.209) 5.525 3.447 ( 0.000 1.839 5.209) 5.525 3.646 ( 0.000 -3.350 -6.766) 7.550 3.646 ( 0.000 -3.350 6.766) 7.550 3.863 ( 0.000 0.821 -1.164) 1.424 3.863 ( 0.000 0.821 1.164) 1.424 4.015 ( 0.000 -0.234 -1.604) 1.621 4.015 ( 0.000 -0.234 1.604) 1.621 4.099 ( 0.000 1.201 -1.329) 1.791 4.099 ( 0.000 1.201 1.329) 1.791 4.234 ( 0.000 -2.590 -4.889) 5.533 4.234 ( 0.000 -2.590 4.889) 5.533 4.567 ( 0.000 -10.948 -8.436) 13.821 4.567 ( 0.000 -10.948 8.436) 13.821 ======================= Grid point 197 (65/72) ======================= q-point: ( 0.25 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 5.560 6.526 -1.208) 8.658 1.180 ( 5.560 6.526 1.208) 8.658 1.351 ( 0.735 6.956 -4.891) 8.535 1.351 ( 0.735 6.956 4.891) 8.535 1.558 ( -4.247 -0.066 -5.422) 6.888 1.558 ( -4.247 -0.066 5.422) 6.888 1.667 ( -2.141 2.554 -0.998) 3.478 1.667 ( -2.141 2.554 0.998) 3.478 1.982 ( 6.425 8.034 -4.347) 11.168 1.982 ( 6.425 8.034 4.347) 11.168 2.421 ( -1.121 5.980 -4.007) 7.285 2.421 ( -1.121 5.980 4.007) 7.285 2.600 ( 3.041 -1.285 -3.034) 4.484 2.600 ( 3.041 -1.285 3.034) 4.484 2.747 ( -2.377 -1.058 -2.021) 3.295 2.747 ( -2.377 -1.058 2.021) 3.295 2.913 ( 1.221 -0.328 -1.965) 2.337 2.913 ( 1.221 -0.328 1.965) 2.337 3.036 ( 0.344 0.403 -1.923) 1.995 3.036 ( 0.344 0.403 1.923) 1.995 3.122 ( -0.130 -2.809 -2.150) 3.540 3.122 ( -0.130 -2.809 2.150) 3.540 3.306 ( -9.199 -0.454 -4.066) 10.067 3.306 ( -9.199 -0.454 4.066) 10.067 3.696 ( 2.808 -0.297 -2.074) 3.503 3.696 ( 2.808 -0.297 2.074) 3.503 3.826 ( -2.478 0.266 -1.468) 2.893 3.826 ( -2.478 0.266 1.468) 2.893 4.022 ( 0.358 1.459 -0.798) 1.701 4.022 ( 0.358 1.459 0.798) 1.701 4.090 ( -0.577 0.351 -0.821) 1.063 4.090 ( -0.577 0.351 0.821) 1.063 4.332 ( 6.822 -4.617 -8.998) 12.199 4.332 ( 6.822 -4.617 8.998) 12.199 4.548 ( -1.896 -10.053 -9.231) 13.779 4.548 ( -1.896 -10.053 9.231) 13.779 ======================= Grid point 199 (66/72) ======================= q-point: (-0.50 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -0.000 4.922 -0.000) 4.922 1.300 ( 0.000 4.922 0.000) 4.922 1.317 ( -0.000 9.756 0.000) 9.756 1.317 ( 0.000 9.756 0.000) 9.756 1.511 ( -0.000 -0.940 -0.000) 0.940 1.511 ( 0.000 -0.940 0.000) 0.940 1.632 ( 0.000 3.431 -0.000) 3.431 1.632 ( 0.000 3.431 -0.000) 3.431 2.075 ( 0.000 8.865 0.000) 8.865 2.075 ( 0.000 8.865 0.000) 8.865 2.399 ( 0.000 3.625 0.000) 3.625 2.399 ( 0.000 3.625 0.000) 3.625 2.669 ( -0.000 -0.789 -0.000) 0.789 2.669 ( 0.000 -0.789 0.000) 0.789 2.690 ( -0.000 -1.674 0.000) 1.674 2.690 ( 0.000 -1.674 0.000) 1.674 2.954 ( -0.000 -2.756 -0.000) 2.756 2.954 ( 0.000 -2.756 0.000) 2.756 3.015 ( 0.000 -0.407 -0.000) 0.407 3.015 ( 0.000 -0.407 0.000) 0.407 3.132 ( 0.000 -0.342 -0.000) 0.342 3.132 ( 0.000 -0.342 0.000) 0.342 3.171 ( -0.000 -0.624 -0.000) 0.624 3.171 ( 0.000 -0.624 0.000) 0.624 3.742 ( 0.000 1.431 -0.000) 1.431 3.742 ( -0.000 1.431 0.000) 1.431 3.782 ( 0.000 -0.929 0.000) 0.929 3.782 ( 0.000 -0.929 0.000) 0.929 4.027 ( 0.000 2.204 0.000) 2.204 4.027 ( 0.000 2.204 0.000) 2.204 4.082 ( -0.000 0.191 0.000) 0.191 4.082 ( 0.000 0.191 0.000) 0.191 4.470 ( 0.000 -5.002 -0.000) 5.002 4.470 ( 0.000 -5.002 0.000) 5.002 4.474 ( -0.000 -10.418 -0.000) 10.418 4.474 ( -0.000 -10.418 0.000) 10.418 ======================= Grid point 205 (67/72) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 5.382 -0.052) 5.382 1.223 ( 0.000 5.382 0.052) 5.382 1.415 ( 0.000 1.538 -3.490) 3.814 1.415 ( 0.000 1.538 3.490) 3.814 1.640 ( 0.000 -2.143 -6.972) 7.294 1.640 ( 0.000 -2.143 6.972) 7.294 1.663 ( 0.000 0.499 -1.569) 1.646 1.663 ( 0.000 0.499 1.569) 1.646 2.076 ( 0.000 9.591 -4.111) 10.435 2.076 ( 0.000 9.591 4.111) 10.435 2.518 ( 0.000 0.059 -0.689) 0.692 2.518 ( 0.000 0.059 0.689) 0.692 2.562 ( 0.000 1.935 -2.027) 2.803 2.562 ( 0.000 1.935 2.027) 2.803 2.780 ( 0.000 1.065 -1.391) 1.752 2.780 ( 0.000 1.065 1.391) 1.752 2.876 ( 0.000 -5.672 -3.141) 6.483 2.876 ( 0.000 -5.672 3.141) 6.483 2.982 ( 0.000 -2.994 -1.065) 3.178 2.982 ( 0.000 -2.994 1.065) 3.178 3.150 ( 0.000 6.964 -3.088) 7.618 3.150 ( 0.000 6.964 3.088) 7.618 3.484 ( 0.000 1.182 -3.601) 3.790 3.484 ( 0.000 1.182 3.601) 3.790 3.588 ( 0.000 -2.507 -4.818) 5.431 3.588 ( 0.000 -2.507 4.818) 5.431 3.877 ( 0.000 0.490 -1.020) 1.131 3.877 ( 0.000 0.490 1.020) 1.131 3.994 ( 0.000 -1.312 -0.624) 1.453 3.994 ( 0.000 -1.312 0.624) 1.453 4.099 ( 0.000 -0.639 -4.100) 4.150 4.099 ( 0.000 -0.639 4.100) 4.150 4.205 ( 0.000 -0.625 -7.382) 7.408 4.205 ( 0.000 -0.625 7.382) 7.408 4.389 ( 0.000 -7.554 -7.397) 10.573 4.389 ( 0.000 -7.554 7.397) 10.573 ======================= Grid point 207 (68/72) ======================= q-point: ( 0.25 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 5.017 4.802 -3.054) 7.587 1.292 ( 5.017 4.802 3.054) 7.587 1.442 ( 2.230 1.245 -3.140) 4.047 1.442 ( 2.230 1.245 3.140) 4.047 1.555 ( -4.255 1.294 -5.751) 7.270 1.555 ( -4.255 1.294 5.751) 7.270 1.697 ( 0.030 0.591 -2.175) 2.254 1.697 ( 0.030 0.591 2.175) 2.254 2.134 ( 5.047 7.534 -3.571) 9.746 2.134 ( 5.047 7.534 3.571) 9.746 2.501 ( -2.068 1.788 -2.421) 3.652 2.501 ( -2.068 1.788 2.421) 3.652 2.593 ( 2.688 0.228 -3.051) 4.072 2.593 ( 2.688 0.228 3.051) 4.072 2.746 ( -2.918 1.203 -1.081) 3.336 2.746 ( -2.918 1.203 1.081) 3.336 2.857 ( -1.140 -6.506 -3.223) 7.349 2.857 ( -1.140 -6.506 3.223) 7.349 2.972 ( -0.674 -3.489 -0.860) 3.656 2.972 ( -0.674 -3.489 0.860) 3.656 3.160 ( 0.690 4.974 -1.453) 5.228 3.160 ( 0.690 4.974 1.453) 5.228 3.313 ( -8.845 0.771 -3.622) 9.589 3.313 ( -8.845 0.771 3.622) 9.589 3.695 ( 4.630 0.077 -1.960) 5.029 3.695 ( 4.630 0.077 1.960) 5.029 3.842 ( -2.499 1.359 -1.635) 3.281 3.842 ( -2.499 1.359 1.635) 3.281 4.026 ( 1.803 -0.690 -0.732) 2.064 4.026 ( 1.803 -0.690 0.732) 2.064 4.091 ( -0.522 -0.081 -2.826) 2.875 4.091 ( -0.522 -0.081 2.826) 2.875 4.250 ( 3.369 -3.355 -8.556) 9.789 4.250 ( 3.369 -3.355 8.556) 9.789 4.385 ( -0.550 -7.076 -7.825) 10.564 4.385 ( -0.550 -7.076 7.825) 10.564 ======================= Grid point 209 (69/72) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -0.000 2.421 0.000) 2.421 1.371 ( 0.000 2.421 0.000) 2.421 1.472 ( -0.000 -2.416 -0.000) 2.416 1.472 ( 0.000 -2.416 -0.000) 2.416 1.501 ( -0.000 8.611 0.000) 8.611 1.501 ( 0.000 8.611 0.000) 8.611 1.683 ( 0.000 1.792 0.000) 1.792 1.683 ( 0.000 1.792 0.000) 1.792 2.231 ( 0.000 7.019 0.000) 7.019 2.231 ( 0.000 7.019 0.000) 7.019 2.447 ( 0.000 0.697 0.000) 0.697 2.447 ( 0.000 0.697 0.000) 0.697 2.658 ( -0.000 -1.454 -0.000) 1.454 2.658 ( 0.000 -1.454 0.000) 1.454 2.676 ( 0.000 1.903 0.000) 1.903 2.676 ( 0.000 1.903 0.000) 1.903 2.846 ( -0.000 -7.075 0.000) 7.075 2.846 ( 0.000 -7.075 0.000) 7.075 2.962 ( 0.000 -4.633 -0.000) 4.633 2.962 ( 0.000 -4.633 0.000) 4.633 3.172 ( 0.000 3.473 -0.000) 3.473 3.172 ( 0.000 3.473 0.000) 3.473 3.196 ( 0.000 2.656 -0.000) 2.656 3.196 ( 0.000 2.656 0.000) 2.656 3.774 ( -0.000 0.329 -0.000) 0.329 3.774 ( 0.000 0.329 0.000) 0.329 3.783 ( 0.000 2.583 -0.000) 2.583 3.783 ( -0.000 2.583 0.000) 2.583 4.049 ( -0.000 0.343 0.000) 0.343 4.049 ( 0.000 0.343 0.000) 0.343 4.083 ( 0.000 0.034 -0.000) 0.034 4.083 ( 0.000 0.034 -0.000) 0.034 4.305 ( 0.000 -6.621 -0.000) 6.621 4.305 ( 0.000 -6.621 0.000) 6.621 4.369 ( -0.000 -5.568 -0.000) 5.568 4.369 ( 0.000 -5.568 0.000) 5.568 ======================= Grid point 215 (70/72) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 3.329 -0.231) 3.337 1.310 ( 0.000 3.329 0.231) 3.337 1.407 ( 0.000 -1.592 -1.825) 2.422 1.407 ( 0.000 -1.592 1.825) 2.422 1.588 ( 0.000 -1.887 -2.596) 3.209 1.588 ( 0.000 -1.887 2.596) 3.209 1.690 ( 0.000 1.103 -1.021) 1.503 1.690 ( 0.000 1.103 1.021) 1.503 2.244 ( 0.000 6.523 -1.504) 6.694 2.244 ( 0.000 6.523 1.504) 6.694 2.512 ( 0.000 -0.055 -0.316) 0.321 2.512 ( 0.000 -0.055 0.316) 0.321 2.562 ( 0.000 -1.940 -0.559) 2.019 2.562 ( 0.000 -1.940 0.559) 2.019 2.743 ( 0.000 -4.782 -0.709) 4.834 2.743 ( 0.000 -4.782 0.709) 4.834 2.801 ( 0.000 0.689 -1.302) 1.472 2.801 ( 0.000 0.689 1.302) 1.472 2.960 ( 0.000 -0.338 -0.752) 0.824 2.960 ( 0.000 -0.338 0.752) 0.824 3.314 ( 0.000 8.457 -1.835) 8.654 3.314 ( 0.000 8.457 1.835) 8.654 3.471 ( 0.000 -3.115 -4.152) 5.191 3.471 ( 0.000 -3.115 4.152) 5.191 3.541 ( 0.000 -1.939 -1.223) 2.292 3.541 ( 0.000 -1.939 1.223) 2.292 3.880 ( 0.000 -0.038 -0.475) 0.477 3.880 ( 0.000 -0.038 0.475) 0.477 3.980 ( 0.000 -0.177 -0.256) 0.311 3.980 ( 0.000 -0.177 0.256) 0.311 4.104 ( 0.000 1.121 -2.993) 3.196 4.104 ( 0.000 1.121 2.993) 3.196 4.204 ( 0.000 0.751 -4.190) 4.257 4.204 ( 0.000 0.751 4.190) 4.257 4.265 ( 0.000 -5.062 -3.114) 5.943 4.265 ( 0.000 -5.062 3.114) 5.943 ======================= Grid point 217 (71/72) ======================= q-point: ( 0.25 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 3.134 2.869 -2.698) 5.033 1.365 ( 3.134 2.869 2.698) 5.033 1.419 ( 0.960 -2.302 -1.223) 2.778 1.419 ( 0.960 -2.302 1.223) 2.778 1.593 ( 1.417 1.369 -2.390) 3.097 1.593 ( 1.417 1.369 2.390) 3.097 1.701 ( 0.439 0.094 -1.095) 1.183 1.701 ( 0.439 0.094 1.095) 1.183 2.264 ( 2.458 4.887 -1.213) 5.603 2.264 ( 2.458 4.887 1.213) 5.603 2.519 ( -2.138 0.756 -2.224) 3.176 2.519 ( -2.138 0.756 2.224) 3.176 2.583 ( 3.038 -1.364 -2.632) 4.244 2.583 ( 3.038 -1.364 2.632) 4.244 2.713 ( -1.554 -5.293 -1.308) 5.669 2.713 ( -1.554 -5.293 1.308) 5.669 2.785 ( -1.364 1.498 -1.706) 2.649 2.785 ( -1.364 1.498 1.706) 2.649 2.927 ( -3.308 -1.387 -0.857) 3.688 2.927 ( -3.308 -1.387 0.857) 3.688 3.259 ( -3.556 4.050 -2.239) 5.836 3.259 ( -3.556 4.050 2.239) 5.836 3.320 ( -5.845 -0.335 -4.378) 7.310 3.320 ( -5.845 -0.335 4.378) 7.310 3.691 ( 6.554 -0.376 -0.817) 6.616 3.691 ( 6.554 -0.376 0.817) 6.616 3.868 ( -1.486 0.836 -1.125) 2.042 3.868 ( -1.486 0.836 1.125) 2.042 4.013 ( 2.610 -0.323 -0.484) 2.674 4.013 ( 2.610 -0.323 0.484) 2.674 4.101 ( -0.478 1.084 -2.871) 3.106 4.101 ( -0.478 1.084 2.871) 3.106 4.214 ( 0.739 -0.164 -3.844) 3.918 4.214 ( 0.739 -0.164 3.844) 3.918 4.265 ( -0.088 -5.022 -3.319) 6.020 4.265 ( -0.088 -5.022 3.319) 6.020 ======================= Grid point 219 (72/72) ======================= q-point: (-0.50 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -0.000 1.075 0.000) 1.075 1.401 ( 0.000 1.075 0.000) 1.075 1.427 ( -0.000 -1.871 -0.000) 1.871 1.427 ( 0.000 -1.871 -0.000) 1.871 1.639 ( -0.000 5.184 0.000) 5.184 1.639 ( 0.000 5.184 0.000) 5.184 1.696 ( -0.000 -0.816 0.000) 0.816 1.696 ( 0.000 -0.816 0.000) 0.816 2.347 ( 0.000 5.005 0.000) 5.005 2.347 ( 0.000 5.005 0.000) 5.005 2.424 ( -0.000 -2.762 0.000) 2.762 2.424 ( -0.000 -2.762 0.000) 2.762 2.647 ( -0.000 0.858 0.000) 0.858 2.647 ( 0.000 0.858 0.000) 0.858 2.700 ( 0.000 -3.503 -0.000) 3.503 2.700 ( 0.000 -3.503 0.000) 3.503 2.763 ( 0.000 2.965 0.000) 2.965 2.763 ( 0.000 2.965 0.000) 2.965 2.859 ( 0.000 -5.603 -0.000) 5.603 2.859 ( 0.000 -5.603 0.000) 5.603 3.232 ( 0.000 2.045 -0.000) 2.045 3.232 ( 0.000 2.045 0.000) 2.045 3.240 ( -0.000 1.206 -0.000) 1.206 3.240 ( 0.000 1.206 0.000) 1.206 3.796 ( -0.000 1.722 0.000) 1.722 3.796 ( 0.000 1.722 0.000) 1.722 3.818 ( -0.000 0.255 -0.000) 0.255 3.818 ( 0.000 0.255 -0.000) 0.255 4.061 ( -0.000 1.361 0.000) 1.361 4.061 ( 0.000 1.361 0.000) 1.361 4.083 ( -0.000 -0.342 -0.000) 0.342 4.083 ( 0.000 -0.342 -0.000) 0.342 4.225 ( 0.000 -1.353 -0.000) 1.353 4.225 ( -0.000 -1.353 0.000) 1.353 4.262 ( 0.000 -4.717 -0.000) 4.717 4.262 ( 0.000 -4.717 0.000) 4.717 =================== 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 3/9504 10.0 73.423 133.141 86.129 0.000 0.000 -0.000 3/9504 20.0 22.918 41.946 29.630 0.000 0.000 0.000 3/9504 30.0 10.603 19.721 14.311 0.000 0.000 0.000 3/9504 40.0 6.433 12.019 8.907 0.000 0.000 0.000 3/9504 50.0 4.566 8.525 6.422 0.000 0.000 0.000 3/9504 60.0 3.548 6.612 5.040 0.000 0.000 0.000 3/9504 70.0 2.914 5.419 4.167 0.000 0.000 0.000 3/9504 80.0 2.481 4.605 3.564 0.000 0.000 0.000 3/9504 90.0 2.165 4.012 3.120 0.000 0.000 0.000 3/9504 100.0 1.923 3.561 2.779 0.000 0.000 0.000 3/9504 110.0 1.732 3.204 2.508 0.000 0.000 0.000 3/9504 120.0 1.577 2.915 2.286 0.000 0.000 0.000 3/9504 130.0 1.448 2.675 2.102 0.000 0.000 0.000 3/9504 140.0 1.339 2.472 1.945 0.000 0.000 0.000 3/9504 150.0 1.246 2.299 1.811 0.000 0.000 0.000 3/9504 160.0 1.165 2.149 1.695 0.000 0.000 0.000 3/9504 170.0 1.094 2.018 1.593 0.000 0.000 0.000 3/9504 180.0 1.032 1.902 1.502 0.000 0.000 0.000 3/9504 190.0 0.976 1.799 1.422 0.000 0.000 0.000 3/9504 200.0 0.926 1.707 1.349 0.000 0.000 0.000 3/9504 210.0 0.881 1.623 1.284 0.000 0.000 0.000 3/9504 220.0 0.840 1.548 1.225 0.000 0.000 0.000 3/9504 230.0 0.803 1.479 1.171 0.000 0.000 0.000 3/9504 240.0 0.769 1.417 1.122 0.000 0.000 0.000 3/9504 250.0 0.738 1.359 1.077 0.000 0.000 0.000 3/9504 260.0 0.709 1.306 1.035 0.000 0.000 0.000 3/9504 270.0 0.683 1.257 0.996 0.000 0.000 0.000 3/9504 280.0 0.658 1.212 0.960 0.000 0.000 0.000 3/9504 290.0 0.635 1.169 0.927 0.000 0.000 0.000 3/9504 300.0 0.614 1.130 0.896 0.000 0.000 0.000 3/9504 310.0 0.594 1.093 0.867 0.000 0.000 0.000 3/9504 320.0 0.575 1.059 0.840 0.000 0.000 0.000 3/9504 330.0 0.558 1.026 0.814 0.000 0.000 0.000 3/9504 340.0 0.541 0.996 0.790 0.000 0.000 0.000 3/9504 350.0 0.525 0.967 0.767 0.000 0.000 0.000 3/9504 360.0 0.511 0.940 0.746 0.000 0.000 0.000 3/9504 370.0 0.497 0.915 0.726 0.000 0.000 0.000 3/9504 380.0 0.484 0.890 0.707 0.000 0.000 0.000 3/9504 390.0 0.471 0.867 0.689 0.000 0.000 0.000 3/9504 400.0 0.459 0.846 0.671 0.000 0.000 0.000 3/9504 410.0 0.448 0.825 0.655 0.000 0.000 0.000 3/9504 420.0 0.437 0.805 0.639 0.000 0.000 0.000 3/9504 430.0 0.427 0.786 0.624 0.000 0.000 0.000 3/9504 440.0 0.418 0.768 0.610 0.000 0.000 0.000 3/9504 450.0 0.408 0.751 0.597 0.000 0.000 0.000 3/9504 460.0 0.399 0.735 0.584 0.000 0.000 0.000 3/9504 470.0 0.391 0.719 0.571 0.000 0.000 0.000 3/9504 480.0 0.383 0.704 0.559 0.000 0.000 0.000 3/9504 490.0 0.375 0.690 0.548 0.000 0.000 0.000 3/9504 500.0 0.367 0.676 0.537 0.000 0.000 0.000 3/9504 510.0 0.360 0.663 0.526 0.000 0.000 0.000 3/9504 520.0 0.353 0.650 0.516 0.000 0.000 0.000 3/9504 530.0 0.346 0.638 0.506 0.000 0.000 0.000 3/9504 540.0 0.340 0.626 0.497 0.000 0.000 0.000 3/9504 550.0 0.334 0.614 0.488 0.000 0.000 0.000 3/9504 560.0 0.328 0.603 0.479 0.000 0.000 0.000 3/9504 570.0 0.322 0.593 0.471 0.000 0.000 0.000 3/9504 580.0 0.317 0.582 0.463 0.000 0.000 0.000 3/9504 590.0 0.311 0.573 0.455 0.000 0.000 0.000 3/9504 600.0 0.306 0.563 0.447 0.000 0.000 0.000 3/9504 610.0 0.301 0.554 0.440 0.000 0.000 0.000 3/9504 620.0 0.296 0.545 0.433 0.000 0.000 0.000 3/9504 630.0 0.291 0.536 0.426 0.000 0.000 0.000 3/9504 640.0 0.287 0.528 0.419 0.000 0.000 0.000 3/9504 650.0 0.282 0.520 0.413 0.000 0.000 0.000 3/9504 660.0 0.278 0.512 0.407 0.000 0.000 0.000 3/9504 670.0 0.274 0.504 0.401 0.000 0.000 0.000 3/9504 680.0 0.270 0.497 0.395 0.000 0.000 0.000 3/9504 690.0 0.266 0.489 0.389 0.000 0.000 0.000 3/9504 700.0 0.262 0.482 0.383 0.000 0.000 0.000 3/9504 710.0 0.259 0.476 0.378 0.000 0.000 0.000 3/9504 720.0 0.255 0.469 0.373 0.000 0.000 0.000 3/9504 730.0 0.251 0.463 0.368 0.000 0.000 0.000 3/9504 740.0 0.248 0.456 0.363 0.000 0.000 0.000 3/9504 750.0 0.245 0.450 0.358 0.000 0.000 0.000 3/9504 760.0 0.242 0.444 0.353 0.000 0.000 0.000 3/9504 770.0 0.238 0.439 0.349 0.000 0.000 0.000 3/9504 780.0 0.235 0.433 0.344 0.000 0.000 0.000 3/9504 790.0 0.232 0.427 0.340 0.000 0.000 0.000 3/9504 800.0 0.229 0.422 0.335 0.000 0.000 0.000 3/9504 810.0 0.227 0.417 0.331 0.000 0.000 0.000 3/9504 820.0 0.224 0.412 0.327 0.000 0.000 0.000 3/9504 830.0 0.221 0.407 0.323 0.000 0.000 0.000 3/9504 840.0 0.218 0.402 0.319 0.000 0.000 0.000 3/9504 850.0 0.216 0.397 0.316 0.000 0.000 0.000 3/9504 860.0 0.213 0.393 0.312 0.000 0.000 0.000 3/9504 870.0 0.211 0.388 0.308 0.000 0.000 0.000 3/9504 880.0 0.209 0.384 0.305 0.000 0.000 0.000 3/9504 890.0 0.206 0.379 0.302 0.000 0.000 0.000 3/9504 900.0 0.204 0.375 0.298 0.000 0.000 0.000 3/9504 910.0 0.202 0.371 0.295 0.000 0.000 0.000 3/9504 920.0 0.199 0.367 0.292 0.000 0.000 0.000 3/9504 930.0 0.197 0.363 0.289 0.000 0.000 0.000 3/9504 940.0 0.195 0.359 0.285 0.000 0.000 0.000 3/9504 950.0 0.193 0.355 0.282 0.000 0.000 0.000 3/9504 960.0 0.191 0.352 0.280 0.000 0.000 0.000 3/9504 970.0 0.189 0.348 0.277 0.000 0.000 0.000 3/9504 980.0 0.187 0.345 0.274 0.000 0.000 0.000 3/9504 990.0 0.185 0.341 0.271 0.000 0.000 0.000 3/9504 1000.0 0.184 0.338 0.268 0.000 0.000 0.000 3/9504 Thermal conductivity related properties were written into "kappa-m4116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:46:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|