----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:38:03]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.380356340250479 0.000000000000000 0.000000000000000 b -3.690178170125240 6.391576079638463 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): *1 Br 0.49946516743418 0.50053483256583 0.75000000000000 79.904 2 Br 0.50053483256583 0.00106966513165 0.25000000000000 79.904 3 Br 0.99893033486835 0.49946516743418 0.25000000000000 79.904 4 Br 0.00106966513165 0.50053483256583 0.75000000000000 79.904 5 Br 0.49946516743418 0.99893033486835 0.75000000000000 79.904 6 Br 0.50053483256583 0.49946516743418 0.25000000000000 79.904 *7 Br 0.82467498478095 0.64934996956189 0.09487179441749 79.904 8 Br 0.82467498478095 0.17532501521905 0.09487179441749 79.904 9 Br 0.35065003043811 0.17532501521905 0.09487179441749 79.904 10 Br 0.64934996956189 0.82467498478095 0.59487179441749 79.904 11 Br 0.82467498478095 0.17532501521905 0.40512820558251 79.904 12 Br 0.17532501521905 0.35065003043811 0.90512820558251 79.904 13 Br 0.64934996956189 0.82467498478095 0.90512820558251 79.904 14 Br 0.35065003043811 0.17532501521905 0.40512820558251 79.904 15 Br 0.82467498478095 0.64934996956189 0.40512820558251 79.904 16 Br 0.17532501521905 0.82467498478095 0.59487179441749 79.904 17 Br 0.17532501521905 0.35065003043811 0.59487179441749 79.904 18 Br 0.17532501521905 0.82467498478095 0.90512820558251 79.904 *19 Rb 0.33333333333333 0.66666666666667 0.43554793314666 85.468 20 Rb 0.66666666666667 0.33333333333333 0.93554793314666 85.468 21 Rb 0.66666666666667 0.33333333333333 0.56445206685334 85.468 22 Rb 0.33333333333333 0.66666666666667 0.06445206685334 85.468 *23 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 24 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 *25 Os 0.66666666666667 0.33333333333333 0.17546036537672 190.230 26 Os 0.33333333333333 0.66666666666667 0.67546036537672 190.230 27 Os 0.33333333333333 0.66666666666667 0.82453963462328 190.230 28 Os 0.66666666666667 0.33333333333333 0.32453963462328 190.230 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.380356340250479 0.000000000000000 0.000000000000000 b -3.690178170125240 6.391576079638463 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): *1 Br 0.49946516743418 0.50053483256583 0.75000000000000 79.904 > 1 2 Br 0.50053483256583 0.00106966513165 0.25000000000000 79.904 > 2 3 Br 0.99893033486835 0.49946516743418 0.25000000000000 79.904 > 3 4 Br 0.00106966513165 0.50053483256583 0.75000000000000 79.904 > 4 5 Br 0.49946516743418 0.99893033486835 0.75000000000000 79.904 > 5 6 Br 0.50053483256583 0.49946516743418 0.25000000000000 79.904 > 6 *7 Br 0.82467498478095 0.64934996956189 0.09487179441749 79.904 > 7 8 Br 0.82467498478095 0.17532501521905 0.09487179441749 79.904 > 8 9 Br 0.35065003043811 0.17532501521905 0.09487179441749 79.904 > 9 10 Br 0.64934996956189 0.82467498478095 0.59487179441749 79.904 > 10 11 Br 0.82467498478095 0.17532501521905 0.40512820558251 79.904 > 11 12 Br 0.17532501521905 0.35065003043811 0.90512820558251 79.904 > 12 13 Br 0.64934996956189 0.82467498478095 0.90512820558251 79.904 > 13 14 Br 0.35065003043811 0.17532501521905 0.40512820558251 79.904 > 14 15 Br 0.82467498478095 0.64934996956189 0.40512820558251 79.904 > 15 16 Br 0.17532501521905 0.82467498478095 0.59487179441749 79.904 > 16 17 Br 0.17532501521905 0.35065003043811 0.59487179441749 79.904 > 17 18 Br 0.17532501521905 0.82467498478095 0.90512820558251 79.904 > 18 *19 Rb 0.33333333333333 0.66666666666667 0.43554793314666 85.468 > 19 20 Rb 0.66666666666667 0.33333333333333 0.93554793314666 85.468 > 20 21 Rb 0.66666666666667 0.33333333333333 0.56445206685334 85.468 > 21 22 Rb 0.33333333333333 0.66666666666667 0.06445206685334 85.468 > 22 *23 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 23 24 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 24 *25 Os 0.66666666666667 0.33333333333333 0.17546036537672 190.230 > 25 26 Os 0.33333333333333 0.66666666666667 0.67546036537672 190.230 > 26 27 Os 0.33333333333333 0.66666666666667 0.82453963462328 190.230 > 27 28 Os 0.66666666666667 0.33333333333333 0.32453963462328 190.230 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.760712680500959 0.000000000000000 0.000000000000000 b -7.380356340250480 12.783152159276925 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): *1 Br 0.24973258371709 0.25026741628291 0.75000000000000 79.904 > 1 2 Br 0.74973258371709 0.25026741628291 0.75000000000000 79.904 > 1 3 Br 0.24973258371709 0.75026741628291 0.75000000000000 79.904 > 1 4 Br 0.74973258371709 0.75026741628291 0.75000000000000 79.904 > 1 5 Br 0.25026741628291 0.00053483256582 0.25000000000000 79.904 > 2 6 Br 0.75026741628291 0.00053483256582 0.25000000000000 79.904 > 2 7 Br 0.25026741628291 0.50053483256582 0.25000000000000 79.904 > 2 8 Br 0.75026741628291 0.50053483256582 0.25000000000000 79.904 > 2 9 Br 0.49946516743418 0.24973258371709 0.25000000000000 79.904 > 3 10 Br 0.99946516743418 0.24973258371709 0.25000000000000 79.904 > 3 11 Br 0.49946516743418 0.74973258371709 0.25000000000000 79.904 > 3 12 Br 0.99946516743418 0.74973258371709 0.25000000000000 79.904 > 3 13 Br 0.00053483256582 0.25026741628291 0.75000000000000 79.904 > 4 14 Br 0.50053483256582 0.25026741628291 0.75000000000000 79.904 > 4 15 Br 0.00053483256582 0.75026741628291 0.75000000000000 79.904 > 4 16 Br 0.50053483256582 0.75026741628291 0.75000000000000 79.904 > 4 17 Br 0.24973258371709 0.49946516743418 0.75000000000000 79.904 > 5 18 Br 0.74973258371709 0.49946516743418 0.75000000000000 79.904 > 5 19 Br 0.24973258371709 0.99946516743418 0.75000000000000 79.904 > 5 20 Br 0.74973258371709 0.99946516743418 0.75000000000000 79.904 > 5 21 Br 0.25026741628291 0.24973258371709 0.25000000000000 79.904 > 6 22 Br 0.75026741628291 0.24973258371709 0.25000000000000 79.904 > 6 23 Br 0.25026741628291 0.74973258371709 0.25000000000000 79.904 > 6 24 Br 0.75026741628291 0.74973258371709 0.25000000000000 79.904 > 6 *25 Br 0.41233749239047 0.32467498478095 0.09487179441749 79.904 > 7 26 Br 0.91233749239047 0.32467498478095 0.09487179441749 79.904 > 7 27 Br 0.41233749239047 0.82467498478095 0.09487179441749 79.904 > 7 28 Br 0.91233749239047 0.82467498478095 0.09487179441749 79.904 > 7 29 Br 0.41233749239047 0.08766250760953 0.09487179441749 79.904 > 8 30 Br 0.91233749239047 0.08766250760953 0.09487179441749 79.904 > 8 31 Br 0.41233749239047 0.58766250760953 0.09487179441749 79.904 > 8 32 Br 0.91233749239047 0.58766250760953 0.09487179441749 79.904 > 8 33 Br 0.17532501521905 0.08766250760953 0.09487179441749 79.904 > 9 34 Br 0.67532501521905 0.08766250760953 0.09487179441749 79.904 > 9 35 Br 0.17532501521905 0.58766250760953 0.09487179441749 79.904 > 9 36 Br 0.67532501521905 0.58766250760953 0.09487179441749 79.904 > 9 37 Br 0.32467498478095 0.41233749239047 0.59487179441749 79.904 > 10 38 Br 0.82467498478095 0.41233749239047 0.59487179441749 79.904 > 10 39 Br 0.32467498478095 0.91233749239047 0.59487179441749 79.904 > 10 40 Br 0.82467498478095 0.91233749239047 0.59487179441749 79.904 > 10 41 Br 0.41233749239047 0.08766250760953 0.40512820558251 79.904 > 11 42 Br 0.91233749239047 0.08766250760953 0.40512820558251 79.904 > 11 43 Br 0.41233749239047 0.58766250760953 0.40512820558251 79.904 > 11 44 Br 0.91233749239047 0.58766250760953 0.40512820558251 79.904 > 11 45 Br 0.08766250760953 0.17532501521905 0.90512820558251 79.904 > 12 46 Br 0.58766250760953 0.17532501521905 0.90512820558251 79.904 > 12 47 Br 0.08766250760953 0.67532501521905 0.90512820558251 79.904 > 12 48 Br 0.58766250760953 0.67532501521905 0.90512820558251 79.904 > 12 49 Br 0.32467498478095 0.41233749239047 0.90512820558251 79.904 > 13 50 Br 0.82467498478095 0.41233749239047 0.90512820558251 79.904 > 13 51 Br 0.32467498478095 0.91233749239047 0.90512820558251 79.904 > 13 52 Br 0.82467498478095 0.91233749239047 0.90512820558251 79.904 > 13 53 Br 0.17532501521905 0.08766250760953 0.40512820558251 79.904 > 14 54 Br 0.67532501521905 0.08766250760953 0.40512820558251 79.904 > 14 55 Br 0.17532501521905 0.58766250760953 0.40512820558251 79.904 > 14 56 Br 0.67532501521905 0.58766250760953 0.40512820558251 79.904 > 14 57 Br 0.41233749239047 0.32467498478095 0.40512820558251 79.904 > 15 58 Br 0.91233749239047 0.32467498478095 0.40512820558251 79.904 > 15 59 Br 0.41233749239047 0.82467498478095 0.40512820558251 79.904 > 15 60 Br 0.91233749239047 0.82467498478095 0.40512820558251 79.904 > 15 61 Br 0.08766250760953 0.41233749239047 0.59487179441749 79.904 > 16 62 Br 0.58766250760953 0.41233749239047 0.59487179441749 79.904 > 16 63 Br 0.08766250760953 0.91233749239047 0.59487179441749 79.904 > 16 64 Br 0.58766250760953 0.91233749239047 0.59487179441749 79.904 > 16 65 Br 0.08766250760953 0.17532501521905 0.59487179441749 79.904 > 17 66 Br 0.58766250760953 0.17532501521905 0.59487179441749 79.904 > 17 67 Br 0.08766250760953 0.67532501521905 0.59487179441749 79.904 > 17 68 Br 0.58766250760953 0.67532501521905 0.59487179441749 79.904 > 17 69 Br 0.08766250760953 0.41233749239047 0.90512820558251 79.904 > 18 70 Br 0.58766250760953 0.41233749239047 0.90512820558251 79.904 > 18 71 Br 0.08766250760953 0.91233749239047 0.90512820558251 79.904 > 18 72 Br 0.58766250760953 0.91233749239047 0.90512820558251 79.904 > 18 *73 Rb 0.16666666666667 0.33333333333333 0.43554793314666 85.468 > 19 74 Rb 0.66666666666667 0.33333333333333 0.43554793314666 85.468 > 19 75 Rb 0.16666666666667 0.83333333333333 0.43554793314666 85.468 > 19 76 Rb 0.66666666666667 0.83333333333333 0.43554793314666 85.468 > 19 77 Rb 0.33333333333333 0.16666666666667 0.93554793314666 85.468 > 20 78 Rb 0.83333333333333 0.16666666666667 0.93554793314666 85.468 > 20 79 Rb 0.33333333333333 0.66666666666667 0.93554793314666 85.468 > 20 80 Rb 0.83333333333333 0.66666666666667 0.93554793314666 85.468 > 20 81 Rb 0.33333333333333 0.16666666666667 0.56445206685334 85.468 > 21 82 Rb 0.83333333333333 0.16666666666667 0.56445206685334 85.468 > 21 83 Rb 0.33333333333333 0.66666666666667 0.56445206685334 85.468 > 21 84 Rb 0.83333333333333 0.66666666666667 0.56445206685334 85.468 > 21 85 Rb 0.16666666666667 0.33333333333333 0.06445206685334 85.468 > 22 86 Rb 0.66666666666667 0.33333333333333 0.06445206685334 85.468 > 22 87 Rb 0.16666666666667 0.83333333333333 0.06445206685334 85.468 > 22 88 Rb 0.66666666666667 0.83333333333333 0.06445206685334 85.468 > 22 *89 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 23 90 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 23 91 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 23 92 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 23 93 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 24 94 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 24 95 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 24 96 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 24 *97 Os 0.33333333333333 0.16666666666667 0.17546036537672 190.230 > 25 98 Os 0.83333333333333 0.16666666666667 0.17546036537672 190.230 > 25 99 Os 0.33333333333333 0.66666666666667 0.17546036537672 190.230 > 25 100 Os 0.83333333333333 0.66666666666667 0.17546036537672 190.230 > 25 101 Os 0.16666666666667 0.33333333333333 0.67546036537672 190.230 > 26 102 Os 0.66666666666667 0.33333333333333 0.67546036537672 190.230 > 26 103 Os 0.16666666666667 0.83333333333333 0.67546036537672 190.230 > 26 104 Os 0.66666666666667 0.83333333333333 0.67546036537672 190.230 > 26 105 Os 0.16666666666667 0.33333333333333 0.82453963462328 190.230 > 27 106 Os 0.66666666666667 0.33333333333333 0.82453963462328 190.230 > 27 107 Os 0.16666666666667 0.83333333333333 0.82453963462328 190.230 > 27 108 Os 0.66666666666667 0.83333333333333 0.82453963462328 190.230 > 27 109 Os 0.33333333333333 0.16666666666667 0.32453963462328 190.230 > 28 110 Os 0.83333333333333 0.16666666666667 0.32453963462328 190.230 > 28 111 Os 0.33333333333333 0.66666666666667 0.32453963462328 190.230 > 28 112 Os 0.83333333333333 0.66666666666667 0.32453963462328 190.230 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4599684 0.0000000 0.0000000 0.0000000 4.4599684 0.0000000 0.0000000 0.0000000 4.5225029 -------------------------- Born effective charges -------------------------- 1 Br -0.8264480 0.4692133 0.0000000 0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 2 Br -0.0137468 -0.0000000 0.0000000 -0.0000000 -1.0973484 0.0000000 0.0000000 0.0000000 -0.6199433 3 Br -0.8264480 -0.4692133 0.0000000 -0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 4 Br -0.8264480 -0.4692133 0.0000000 -0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 5 Br -0.0137468 -0.0000000 0.0000000 -0.0000000 -1.0973484 0.0000000 0.0000000 0.0000000 -0.6199433 6 Br -0.8264480 0.4692133 0.0000000 0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 7 Br -0.3183593 -0.0000000 0.0000000 -0.0000000 -1.0064142 0.2760574 0.0000000 0.4148885 -0.8282316 8 Br -0.8344005 0.2979365 0.2390727 0.2979365 -0.4903730 -0.1380287 0.3593040 -0.2074443 -0.8282316 9 Br -0.8344005 -0.2979365 -0.2390727 -0.2979365 -0.4903730 -0.1380287 -0.3593040 -0.2074443 -0.8282316 10 Br -0.8344005 -0.2979365 0.2390727 -0.2979365 -0.4903730 0.1380287 0.3593040 0.2074443 -0.8282316 11 Br -0.8344005 0.2979365 -0.2390727 0.2979365 -0.4903730 0.1380287 -0.3593040 0.2074443 -0.8282316 12 Br -0.3183593 -0.0000000 0.0000000 -0.0000000 -1.0064142 0.2760574 0.0000000 0.4148885 -0.8282316 13 Br -0.8344005 -0.2979365 -0.2390727 -0.2979365 -0.4903730 -0.1380287 -0.3593040 -0.2074443 -0.8282316 14 Br -0.8344005 -0.2979365 0.2390727 -0.2979365 -0.4903730 0.1380287 0.3593040 0.2074443 -0.8282316 15 Br -0.3183593 -0.0000000 -0.0000000 -0.0000000 -1.0064142 -0.2760574 0.0000000 -0.4148885 -0.8282316 16 Br -0.8344005 0.2979365 -0.2390727 0.2979365 -0.4903730 0.1380287 -0.3593040 0.2074443 -0.8282316 17 Br -0.3183593 -0.0000000 -0.0000000 -0.0000000 -1.0064142 -0.2760574 0.0000000 -0.4148885 -0.8282316 18 Br -0.8344005 0.2979365 0.2390727 0.2979365 -0.4903730 -0.1380287 0.3593040 -0.2074443 -0.8282316 19 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 20 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 21 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 22 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 23 Rb 1.4337914 0.0000000 0.0000000 -0.0000000 1.4337914 0.0000000 0.0000000 0.0000000 0.7923245 24 Rb 1.4337914 0.0000000 0.0000000 -0.0000000 1.4337914 0.0000000 0.0000000 0.0000000 0.7923245 25 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 26 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 27 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 28 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 458 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.603 Solver_block: 160 / 160 - Time: 0.413 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.052 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 458 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:38:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:38:14]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.380356340250479 0.000000000000000 0.000000000000000 b -3.690178170125240 6.391576079638463 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): 1 Br 0.49946516743418 0.50053483256583 0.75000000000000 79.904 2 Br 0.50053483256583 0.00106966513165 0.25000000000000 79.904 3 Br 0.99893033486835 0.49946516743418 0.25000000000000 79.904 4 Br 0.00106966513165 0.50053483256583 0.75000000000000 79.904 5 Br 0.49946516743418 0.99893033486835 0.75000000000000 79.904 6 Br 0.50053483256583 0.49946516743418 0.25000000000000 79.904 7 Br 0.82467498478095 0.64934996956189 0.09487179441749 79.904 8 Br 0.82467498478095 0.17532501521905 0.09487179441749 79.904 9 Br 0.35065003043811 0.17532501521905 0.09487179441749 79.904 10 Br 0.64934996956189 0.82467498478095 0.59487179441749 79.904 11 Br 0.82467498478095 0.17532501521905 0.40512820558251 79.904 12 Br 0.17532501521905 0.35065003043811 0.90512820558251 79.904 13 Br 0.64934996956189 0.82467498478095 0.90512820558251 79.904 14 Br 0.35065003043811 0.17532501521905 0.40512820558251 79.904 15 Br 0.82467498478095 0.64934996956189 0.40512820558251 79.904 16 Br 0.17532501521905 0.82467498478095 0.59487179441749 79.904 17 Br 0.17532501521905 0.35065003043811 0.59487179441749 79.904 18 Br 0.17532501521905 0.82467498478095 0.90512820558251 79.904 19 Rb 0.33333333333333 0.66666666666667 0.43554793314666 85.468 20 Rb 0.66666666666667 0.33333333333333 0.93554793314666 85.468 21 Rb 0.66666666666667 0.33333333333333 0.56445206685334 85.468 22 Rb 0.33333333333333 0.66666666666667 0.06445206685334 85.468 23 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 24 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 25 Os 0.66666666666667 0.33333333333333 0.17546036537672 190.230 26 Os 0.33333333333333 0.66666666666667 0.67546036537672 190.230 27 Os 0.33333333333333 0.66666666666667 0.82453963462328 190.230 28 Os 0.66666666666667 0.33333333333333 0.32453963462328 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.760712680500959 0.000000000000000 0.000000000000000 b -7.380356340250480 12.783152159276925 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): 1 Br 0.24973258371709 0.25026741628291 0.75000000000000 79.904 > 1 2 Br 0.74973258371709 0.25026741628291 0.75000000000000 79.904 > 1 3 Br 0.24973258371709 0.75026741628291 0.75000000000000 79.904 > 1 4 Br 0.74973258371709 0.75026741628291 0.75000000000000 79.904 > 1 5 Br 0.25026741628291 0.00053483256582 0.25000000000000 79.904 > 5 6 Br 0.75026741628291 0.00053483256582 0.25000000000000 79.904 > 5 7 Br 0.25026741628291 0.50053483256582 0.25000000000000 79.904 > 5 8 Br 0.75026741628291 0.50053483256582 0.25000000000000 79.904 > 5 9 Br 0.49946516743418 0.24973258371709 0.25000000000000 79.904 > 9 10 Br 0.99946516743418 0.24973258371709 0.25000000000000 79.904 > 9 11 Br 0.49946516743418 0.74973258371709 0.25000000000000 79.904 > 9 12 Br 0.99946516743418 0.74973258371709 0.25000000000000 79.904 > 9 13 Br 0.00053483256582 0.25026741628291 0.75000000000000 79.904 > 13 14 Br 0.50053483256582 0.25026741628291 0.75000000000000 79.904 > 13 15 Br 0.00053483256582 0.75026741628291 0.75000000000000 79.904 > 13 16 Br 0.50053483256582 0.75026741628291 0.75000000000000 79.904 > 13 17 Br 0.24973258371709 0.49946516743418 0.75000000000000 79.904 > 17 18 Br 0.74973258371709 0.49946516743418 0.75000000000000 79.904 > 17 19 Br 0.24973258371709 0.99946516743418 0.75000000000000 79.904 > 17 20 Br 0.74973258371709 0.99946516743418 0.75000000000000 79.904 > 17 21 Br 0.25026741628291 0.24973258371709 0.25000000000000 79.904 > 21 22 Br 0.75026741628291 0.24973258371709 0.25000000000000 79.904 > 21 23 Br 0.25026741628291 0.74973258371709 0.25000000000000 79.904 > 21 24 Br 0.75026741628291 0.74973258371709 0.25000000000000 79.904 > 21 25 Br 0.41233749239047 0.32467498478095 0.09487179441749 79.904 > 25 26 Br 0.91233749239047 0.32467498478095 0.09487179441749 79.904 > 25 27 Br 0.41233749239047 0.82467498478095 0.09487179441749 79.904 > 25 28 Br 0.91233749239047 0.82467498478095 0.09487179441749 79.904 > 25 29 Br 0.41233749239047 0.08766250760953 0.09487179441749 79.904 > 29 30 Br 0.91233749239047 0.08766250760953 0.09487179441749 79.904 > 29 31 Br 0.41233749239047 0.58766250760953 0.09487179441749 79.904 > 29 32 Br 0.91233749239047 0.58766250760953 0.09487179441749 79.904 > 29 33 Br 0.17532501521905 0.08766250760953 0.09487179441749 79.904 > 33 34 Br 0.67532501521905 0.08766250760953 0.09487179441749 79.904 > 33 35 Br 0.17532501521905 0.58766250760953 0.09487179441749 79.904 > 33 36 Br 0.67532501521905 0.58766250760953 0.09487179441749 79.904 > 33 37 Br 0.32467498478095 0.41233749239047 0.59487179441749 79.904 > 37 38 Br 0.82467498478095 0.41233749239047 0.59487179441749 79.904 > 37 39 Br 0.32467498478095 0.91233749239047 0.59487179441749 79.904 > 37 40 Br 0.82467498478095 0.91233749239047 0.59487179441749 79.904 > 37 41 Br 0.41233749239047 0.08766250760953 0.40512820558251 79.904 > 41 42 Br 0.91233749239047 0.08766250760953 0.40512820558251 79.904 > 41 43 Br 0.41233749239047 0.58766250760953 0.40512820558251 79.904 > 41 44 Br 0.91233749239047 0.58766250760953 0.40512820558251 79.904 > 41 45 Br 0.08766250760953 0.17532501521905 0.90512820558251 79.904 > 45 46 Br 0.58766250760953 0.17532501521905 0.90512820558251 79.904 > 45 47 Br 0.08766250760953 0.67532501521905 0.90512820558251 79.904 > 45 48 Br 0.58766250760953 0.67532501521905 0.90512820558251 79.904 > 45 49 Br 0.32467498478095 0.41233749239047 0.90512820558251 79.904 > 49 50 Br 0.82467498478095 0.41233749239047 0.90512820558251 79.904 > 49 51 Br 0.32467498478095 0.91233749239047 0.90512820558251 79.904 > 49 52 Br 0.82467498478095 0.91233749239047 0.90512820558251 79.904 > 49 53 Br 0.17532501521905 0.08766250760953 0.40512820558251 79.904 > 53 54 Br 0.67532501521905 0.08766250760953 0.40512820558251 79.904 > 53 55 Br 0.17532501521905 0.58766250760953 0.40512820558251 79.904 > 53 56 Br 0.67532501521905 0.58766250760953 0.40512820558251 79.904 > 53 57 Br 0.41233749239047 0.32467498478095 0.40512820558251 79.904 > 57 58 Br 0.91233749239047 0.32467498478095 0.40512820558251 79.904 > 57 59 Br 0.41233749239047 0.82467498478095 0.40512820558251 79.904 > 57 60 Br 0.91233749239047 0.82467498478095 0.40512820558251 79.904 > 57 61 Br 0.08766250760953 0.41233749239047 0.59487179441749 79.904 > 61 62 Br 0.58766250760953 0.41233749239047 0.59487179441749 79.904 > 61 63 Br 0.08766250760953 0.91233749239047 0.59487179441749 79.904 > 61 64 Br 0.58766250760953 0.91233749239047 0.59487179441749 79.904 > 61 65 Br 0.08766250760953 0.17532501521905 0.59487179441749 79.904 > 65 66 Br 0.58766250760953 0.17532501521905 0.59487179441749 79.904 > 65 67 Br 0.08766250760953 0.67532501521905 0.59487179441749 79.904 > 65 68 Br 0.58766250760953 0.67532501521905 0.59487179441749 79.904 > 65 69 Br 0.08766250760953 0.41233749239047 0.90512820558251 79.904 > 69 70 Br 0.58766250760953 0.41233749239047 0.90512820558251 79.904 > 69 71 Br 0.08766250760953 0.91233749239047 0.90512820558251 79.904 > 69 72 Br 0.58766250760953 0.91233749239047 0.90512820558251 79.904 > 69 73 Rb 0.16666666666667 0.33333333333333 0.43554793314666 85.468 > 73 74 Rb 0.66666666666667 0.33333333333333 0.43554793314666 85.468 > 73 75 Rb 0.16666666666667 0.83333333333333 0.43554793314666 85.468 > 73 76 Rb 0.66666666666667 0.83333333333333 0.43554793314666 85.468 > 73 77 Rb 0.33333333333333 0.16666666666667 0.93554793314666 85.468 > 77 78 Rb 0.83333333333333 0.16666666666667 0.93554793314666 85.468 > 77 79 Rb 0.33333333333333 0.66666666666667 0.93554793314666 85.468 > 77 80 Rb 0.83333333333333 0.66666666666667 0.93554793314666 85.468 > 77 81 Rb 0.33333333333333 0.16666666666667 0.56445206685334 85.468 > 81 82 Rb 0.83333333333333 0.16666666666667 0.56445206685334 85.468 > 81 83 Rb 0.33333333333333 0.66666666666667 0.56445206685334 85.468 > 81 84 Rb 0.83333333333333 0.66666666666667 0.56445206685334 85.468 > 81 85 Rb 0.16666666666667 0.33333333333333 0.06445206685334 85.468 > 85 86 Rb 0.66666666666667 0.33333333333333 0.06445206685334 85.468 > 85 87 Rb 0.16666666666667 0.83333333333333 0.06445206685334 85.468 > 85 88 Rb 0.66666666666667 0.83333333333333 0.06445206685334 85.468 > 85 89 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 89 90 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 89 91 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 89 92 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 89 93 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 93 94 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 93 95 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 93 96 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 93 97 Os 0.33333333333333 0.16666666666667 0.17546036537672 190.230 > 97 98 Os 0.83333333333333 0.16666666666667 0.17546036537672 190.230 > 97 99 Os 0.33333333333333 0.66666666666667 0.17546036537672 190.230 > 97 100 Os 0.83333333333333 0.66666666666667 0.17546036537672 190.230 > 97 101 Os 0.16666666666667 0.33333333333333 0.67546036537672 190.230 > 101 102 Os 0.66666666666667 0.33333333333333 0.67546036537672 190.230 > 101 103 Os 0.16666666666667 0.83333333333333 0.67546036537672 190.230 > 101 104 Os 0.66666666666667 0.83333333333333 0.67546036537672 190.230 > 101 105 Os 0.16666666666667 0.33333333333333 0.82453963462328 190.230 > 105 106 Os 0.66666666666667 0.33333333333333 0.82453963462328 190.230 > 105 107 Os 0.16666666666667 0.83333333333333 0.82453963462328 190.230 > 105 108 Os 0.66666666666667 0.83333333333333 0.82453963462328 190.230 > 105 109 Os 0.33333333333333 0.16666666666667 0.32453963462328 190.230 > 109 110 Os 0.83333333333333 0.16666666666667 0.32453963462328 190.230 > 109 111 Os 0.33333333333333 0.66666666666667 0.32453963462328 190.230 > 109 112 Os 0.83333333333333 0.66666666666667 0.32453963462328 190.230 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4599684 0.0000000 0.0000000 0.0000000 4.4599684 0.0000000 0.0000000 0.0000000 4.5225029 -------------------------- Born effective charges -------------------------- 1 Br -0.8264480 0.4692133 0.0000000 0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 2 Br -0.0137468 -0.0000000 0.0000000 -0.0000000 -1.0973484 0.0000000 0.0000000 0.0000000 -0.6199433 3 Br -0.8264480 -0.4692133 0.0000000 -0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 4 Br -0.8264480 -0.4692133 0.0000000 -0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 5 Br -0.0137468 -0.0000000 0.0000000 -0.0000000 -1.0973484 0.0000000 0.0000000 0.0000000 -0.6199433 6 Br -0.8264480 0.4692133 0.0000000 0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 7 Br -0.3183593 -0.0000000 0.0000000 -0.0000000 -1.0064142 0.2760574 0.0000000 0.4148885 -0.8282316 8 Br -0.8344005 0.2979365 0.2390727 0.2979365 -0.4903730 -0.1380287 0.3593040 -0.2074443 -0.8282316 9 Br -0.8344005 -0.2979365 -0.2390727 -0.2979365 -0.4903730 -0.1380287 -0.3593040 -0.2074443 -0.8282316 10 Br -0.8344005 -0.2979365 0.2390727 -0.2979365 -0.4903730 0.1380287 0.3593040 0.2074443 -0.8282316 11 Br -0.8344005 0.2979365 -0.2390727 0.2979365 -0.4903730 0.1380287 -0.3593040 0.2074443 -0.8282316 12 Br -0.3183593 -0.0000000 0.0000000 -0.0000000 -1.0064142 0.2760574 0.0000000 0.4148885 -0.8282316 13 Br -0.8344005 -0.2979365 -0.2390727 -0.2979365 -0.4903730 -0.1380287 -0.3593040 -0.2074443 -0.8282316 14 Br -0.8344005 -0.2979365 0.2390727 -0.2979365 -0.4903730 0.1380287 0.3593040 0.2074443 -0.8282316 15 Br -0.3183593 -0.0000000 -0.0000000 -0.0000000 -1.0064142 -0.2760574 0.0000000 -0.4148885 -0.8282316 16 Br -0.8344005 0.2979365 -0.2390727 0.2979365 -0.4903730 0.1380287 -0.3593040 0.2074443 -0.8282316 17 Br -0.3183593 -0.0000000 -0.0000000 -0.0000000 -1.0064142 -0.2760574 0.0000000 -0.4148885 -0.8282316 18 Br -0.8344005 0.2979365 0.2390727 0.2979365 -0.4903730 -0.1380287 0.3593040 -0.2074443 -0.8282316 19 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 20 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 21 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 22 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 23 Rb 1.4337914 0.0000000 0.0000000 -0.0000000 1.4337914 0.0000000 0.0000000 0.0000000 0.7923245 24 Rb 1.4337914 0.0000000 0.0000000 -0.0000000 1.4337914 0.0000000 0.0000000 0.0000000 0.7923245 25 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 26 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 27 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 28 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:38:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:38:29]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.380356340250479 0.000000000000000 0.000000000000000 b -3.690178170125240 6.391576079638463 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): 1 Br 0.49946516743418 0.50053483256583 0.75000000000000 79.904 2 Br 0.50053483256583 0.00106966513165 0.25000000000000 79.904 3 Br 0.99893033486835 0.49946516743418 0.25000000000000 79.904 4 Br 0.00106966513165 0.50053483256583 0.75000000000000 79.904 5 Br 0.49946516743418 0.99893033486835 0.75000000000000 79.904 6 Br 0.50053483256583 0.49946516743418 0.25000000000000 79.904 7 Br 0.82467498478095 0.64934996956189 0.09487179441749 79.904 8 Br 0.82467498478095 0.17532501521905 0.09487179441749 79.904 9 Br 0.35065003043811 0.17532501521905 0.09487179441749 79.904 10 Br 0.64934996956189 0.82467498478095 0.59487179441749 79.904 11 Br 0.82467498478095 0.17532501521905 0.40512820558251 79.904 12 Br 0.17532501521905 0.35065003043811 0.90512820558251 79.904 13 Br 0.64934996956189 0.82467498478095 0.90512820558251 79.904 14 Br 0.35065003043811 0.17532501521905 0.40512820558251 79.904 15 Br 0.82467498478095 0.64934996956189 0.40512820558251 79.904 16 Br 0.17532501521905 0.82467498478095 0.59487179441749 79.904 17 Br 0.17532501521905 0.35065003043811 0.59487179441749 79.904 18 Br 0.17532501521905 0.82467498478095 0.90512820558251 79.904 19 Rb 0.33333333333333 0.66666666666667 0.43554793314666 85.468 20 Rb 0.66666666666667 0.33333333333333 0.93554793314666 85.468 21 Rb 0.66666666666667 0.33333333333333 0.56445206685334 85.468 22 Rb 0.33333333333333 0.66666666666667 0.06445206685334 85.468 23 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 24 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 25 Os 0.66666666666667 0.33333333333333 0.17546036537672 190.230 26 Os 0.33333333333333 0.66666666666667 0.67546036537672 190.230 27 Os 0.33333333333333 0.66666666666667 0.82453963462328 190.230 28 Os 0.66666666666667 0.33333333333333 0.32453963462328 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.760712680500959 0.000000000000000 0.000000000000000 b -7.380356340250480 12.783152159276925 0.000000000000000 c 0.000000000000000 0.000000000000000 18.059919709999999 Atomic positions (fractional): 1 Br 0.24973258371709 0.25026741628291 0.75000000000000 79.904 > 1 2 Br 0.74973258371709 0.25026741628291 0.75000000000000 79.904 > 1 3 Br 0.24973258371709 0.75026741628291 0.75000000000000 79.904 > 1 4 Br 0.74973258371709 0.75026741628291 0.75000000000000 79.904 > 1 5 Br 0.25026741628291 0.00053483256582 0.25000000000000 79.904 > 5 6 Br 0.75026741628291 0.00053483256582 0.25000000000000 79.904 > 5 7 Br 0.25026741628291 0.50053483256582 0.25000000000000 79.904 > 5 8 Br 0.75026741628291 0.50053483256582 0.25000000000000 79.904 > 5 9 Br 0.49946516743418 0.24973258371709 0.25000000000000 79.904 > 9 10 Br 0.99946516743418 0.24973258371709 0.25000000000000 79.904 > 9 11 Br 0.49946516743418 0.74973258371709 0.25000000000000 79.904 > 9 12 Br 0.99946516743418 0.74973258371709 0.25000000000000 79.904 > 9 13 Br 0.00053483256582 0.25026741628291 0.75000000000000 79.904 > 13 14 Br 0.50053483256582 0.25026741628291 0.75000000000000 79.904 > 13 15 Br 0.00053483256582 0.75026741628291 0.75000000000000 79.904 > 13 16 Br 0.50053483256582 0.75026741628291 0.75000000000000 79.904 > 13 17 Br 0.24973258371709 0.49946516743418 0.75000000000000 79.904 > 17 18 Br 0.74973258371709 0.49946516743418 0.75000000000000 79.904 > 17 19 Br 0.24973258371709 0.99946516743418 0.75000000000000 79.904 > 17 20 Br 0.74973258371709 0.99946516743418 0.75000000000000 79.904 > 17 21 Br 0.25026741628291 0.24973258371709 0.25000000000000 79.904 > 21 22 Br 0.75026741628291 0.24973258371709 0.25000000000000 79.904 > 21 23 Br 0.25026741628291 0.74973258371709 0.25000000000000 79.904 > 21 24 Br 0.75026741628291 0.74973258371709 0.25000000000000 79.904 > 21 25 Br 0.41233749239047 0.32467498478095 0.09487179441749 79.904 > 25 26 Br 0.91233749239047 0.32467498478095 0.09487179441749 79.904 > 25 27 Br 0.41233749239047 0.82467498478095 0.09487179441749 79.904 > 25 28 Br 0.91233749239047 0.82467498478095 0.09487179441749 79.904 > 25 29 Br 0.41233749239047 0.08766250760953 0.09487179441749 79.904 > 29 30 Br 0.91233749239047 0.08766250760953 0.09487179441749 79.904 > 29 31 Br 0.41233749239047 0.58766250760953 0.09487179441749 79.904 > 29 32 Br 0.91233749239047 0.58766250760953 0.09487179441749 79.904 > 29 33 Br 0.17532501521905 0.08766250760953 0.09487179441749 79.904 > 33 34 Br 0.67532501521905 0.08766250760953 0.09487179441749 79.904 > 33 35 Br 0.17532501521905 0.58766250760953 0.09487179441749 79.904 > 33 36 Br 0.67532501521905 0.58766250760953 0.09487179441749 79.904 > 33 37 Br 0.32467498478095 0.41233749239047 0.59487179441749 79.904 > 37 38 Br 0.82467498478095 0.41233749239047 0.59487179441749 79.904 > 37 39 Br 0.32467498478095 0.91233749239047 0.59487179441749 79.904 > 37 40 Br 0.82467498478095 0.91233749239047 0.59487179441749 79.904 > 37 41 Br 0.41233749239047 0.08766250760953 0.40512820558251 79.904 > 41 42 Br 0.91233749239047 0.08766250760953 0.40512820558251 79.904 > 41 43 Br 0.41233749239047 0.58766250760953 0.40512820558251 79.904 > 41 44 Br 0.91233749239047 0.58766250760953 0.40512820558251 79.904 > 41 45 Br 0.08766250760953 0.17532501521905 0.90512820558251 79.904 > 45 46 Br 0.58766250760953 0.17532501521905 0.90512820558251 79.904 > 45 47 Br 0.08766250760953 0.67532501521905 0.90512820558251 79.904 > 45 48 Br 0.58766250760953 0.67532501521905 0.90512820558251 79.904 > 45 49 Br 0.32467498478095 0.41233749239047 0.90512820558251 79.904 > 49 50 Br 0.82467498478095 0.41233749239047 0.90512820558251 79.904 > 49 51 Br 0.32467498478095 0.91233749239047 0.90512820558251 79.904 > 49 52 Br 0.82467498478095 0.91233749239047 0.90512820558251 79.904 > 49 53 Br 0.17532501521905 0.08766250760953 0.40512820558251 79.904 > 53 54 Br 0.67532501521905 0.08766250760953 0.40512820558251 79.904 > 53 55 Br 0.17532501521905 0.58766250760953 0.40512820558251 79.904 > 53 56 Br 0.67532501521905 0.58766250760953 0.40512820558251 79.904 > 53 57 Br 0.41233749239047 0.32467498478095 0.40512820558251 79.904 > 57 58 Br 0.91233749239047 0.32467498478095 0.40512820558251 79.904 > 57 59 Br 0.41233749239047 0.82467498478095 0.40512820558251 79.904 > 57 60 Br 0.91233749239047 0.82467498478095 0.40512820558251 79.904 > 57 61 Br 0.08766250760953 0.41233749239047 0.59487179441749 79.904 > 61 62 Br 0.58766250760953 0.41233749239047 0.59487179441749 79.904 > 61 63 Br 0.08766250760953 0.91233749239047 0.59487179441749 79.904 > 61 64 Br 0.58766250760953 0.91233749239047 0.59487179441749 79.904 > 61 65 Br 0.08766250760953 0.17532501521905 0.59487179441749 79.904 > 65 66 Br 0.58766250760953 0.17532501521905 0.59487179441749 79.904 > 65 67 Br 0.08766250760953 0.67532501521905 0.59487179441749 79.904 > 65 68 Br 0.58766250760953 0.67532501521905 0.59487179441749 79.904 > 65 69 Br 0.08766250760953 0.41233749239047 0.90512820558251 79.904 > 69 70 Br 0.58766250760953 0.41233749239047 0.90512820558251 79.904 > 69 71 Br 0.08766250760953 0.91233749239047 0.90512820558251 79.904 > 69 72 Br 0.58766250760953 0.91233749239047 0.90512820558251 79.904 > 69 73 Rb 0.16666666666667 0.33333333333333 0.43554793314666 85.468 > 73 74 Rb 0.66666666666667 0.33333333333333 0.43554793314666 85.468 > 73 75 Rb 0.16666666666667 0.83333333333333 0.43554793314666 85.468 > 73 76 Rb 0.66666666666667 0.83333333333333 0.43554793314666 85.468 > 73 77 Rb 0.33333333333333 0.16666666666667 0.93554793314666 85.468 > 77 78 Rb 0.83333333333333 0.16666666666667 0.93554793314666 85.468 > 77 79 Rb 0.33333333333333 0.66666666666667 0.93554793314666 85.468 > 77 80 Rb 0.83333333333333 0.66666666666667 0.93554793314666 85.468 > 77 81 Rb 0.33333333333333 0.16666666666667 0.56445206685334 85.468 > 81 82 Rb 0.83333333333333 0.16666666666667 0.56445206685334 85.468 > 81 83 Rb 0.33333333333333 0.66666666666667 0.56445206685334 85.468 > 81 84 Rb 0.83333333333333 0.66666666666667 0.56445206685334 85.468 > 81 85 Rb 0.16666666666667 0.33333333333333 0.06445206685334 85.468 > 85 86 Rb 0.66666666666667 0.33333333333333 0.06445206685334 85.468 > 85 87 Rb 0.16666666666667 0.83333333333333 0.06445206685334 85.468 > 85 88 Rb 0.66666666666667 0.83333333333333 0.06445206685334 85.468 > 85 89 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 89 90 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 89 91 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 89 92 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 89 93 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 93 94 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 93 95 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 93 96 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 93 97 Os 0.33333333333333 0.16666666666667 0.17546036537672 190.230 > 97 98 Os 0.83333333333333 0.16666666666667 0.17546036537672 190.230 > 97 99 Os 0.33333333333333 0.66666666666667 0.17546036537672 190.230 > 97 100 Os 0.83333333333333 0.66666666666667 0.17546036537672 190.230 > 97 101 Os 0.16666666666667 0.33333333333333 0.67546036537672 190.230 > 101 102 Os 0.66666666666667 0.33333333333333 0.67546036537672 190.230 > 101 103 Os 0.16666666666667 0.83333333333333 0.67546036537672 190.230 > 101 104 Os 0.66666666666667 0.83333333333333 0.67546036537672 190.230 > 101 105 Os 0.16666666666667 0.33333333333333 0.82453963462328 190.230 > 105 106 Os 0.66666666666667 0.33333333333333 0.82453963462328 190.230 > 105 107 Os 0.16666666666667 0.83333333333333 0.82453963462328 190.230 > 105 108 Os 0.66666666666667 0.83333333333333 0.82453963462328 190.230 > 105 109 Os 0.33333333333333 0.16666666666667 0.32453963462328 190.230 > 109 110 Os 0.83333333333333 0.16666666666667 0.32453963462328 190.230 > 109 111 Os 0.33333333333333 0.66666666666667 0.32453963462328 190.230 > 109 112 Os 0.83333333333333 0.66666666666667 0.32453963462328 190.230 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4599684 0.0000000 0.0000000 0.0000000 4.4599684 0.0000000 0.0000000 0.0000000 4.5225029 -------------------------- Born effective charges -------------------------- 1 Br -0.8264480 0.4692133 0.0000000 0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 2 Br -0.0137468 -0.0000000 0.0000000 -0.0000000 -1.0973484 0.0000000 0.0000000 0.0000000 -0.6199433 3 Br -0.8264480 -0.4692133 0.0000000 -0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 4 Br -0.8264480 -0.4692133 0.0000000 -0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 5 Br -0.0137468 -0.0000000 0.0000000 -0.0000000 -1.0973484 0.0000000 0.0000000 0.0000000 -0.6199433 6 Br -0.8264480 0.4692133 0.0000000 0.4692133 -0.2846472 0.0000000 0.0000000 0.0000000 -0.6199433 7 Br -0.3183593 -0.0000000 0.0000000 -0.0000000 -1.0064142 0.2760574 0.0000000 0.4148885 -0.8282316 8 Br -0.8344005 0.2979365 0.2390727 0.2979365 -0.4903730 -0.1380287 0.3593040 -0.2074443 -0.8282316 9 Br -0.8344005 -0.2979365 -0.2390727 -0.2979365 -0.4903730 -0.1380287 -0.3593040 -0.2074443 -0.8282316 10 Br -0.8344005 -0.2979365 0.2390727 -0.2979365 -0.4903730 0.1380287 0.3593040 0.2074443 -0.8282316 11 Br -0.8344005 0.2979365 -0.2390727 0.2979365 -0.4903730 0.1380287 -0.3593040 0.2074443 -0.8282316 12 Br -0.3183593 -0.0000000 0.0000000 -0.0000000 -1.0064142 0.2760574 0.0000000 0.4148885 -0.8282316 13 Br -0.8344005 -0.2979365 -0.2390727 -0.2979365 -0.4903730 -0.1380287 -0.3593040 -0.2074443 -0.8282316 14 Br -0.8344005 -0.2979365 0.2390727 -0.2979365 -0.4903730 0.1380287 0.3593040 0.2074443 -0.8282316 15 Br -0.3183593 -0.0000000 -0.0000000 -0.0000000 -1.0064142 -0.2760574 0.0000000 -0.4148885 -0.8282316 16 Br -0.8344005 0.2979365 -0.2390727 0.2979365 -0.4903730 0.1380287 -0.3593040 0.2074443 -0.8282316 17 Br -0.3183593 -0.0000000 -0.0000000 -0.0000000 -1.0064142 -0.2760574 0.0000000 -0.4148885 -0.8282316 18 Br -0.8344005 0.2979365 0.2390727 0.2979365 -0.4903730 -0.1380287 0.3593040 -0.2074443 -0.8282316 19 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 20 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 21 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 22 Rb 1.2678186 -0.0000000 0.0000000 -0.0000000 1.2678186 0.0000000 0.0000000 0.0000000 1.6091020 23 Rb 1.4337914 0.0000000 0.0000000 -0.0000000 1.4337914 0.0000000 0.0000000 0.0000000 0.7923245 24 Rb 1.4337914 0.0000000 0.0000000 -0.0000000 1.4337914 0.0000000 0.0000000 0.0000000 0.7923245 25 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 26 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 27 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 28 Os 0.8357674 -0.0000000 0.0000000 -0.0000000 0.8357674 0.0000000 0.0000000 0.0000000 1.4093455 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 3 ] 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: 0.44, Number of G-points: 309, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 20 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 0.314 ( 0.000 0.000 0.000) 0.000 0.478 ( 0.000 0.000 0.000) 0.000 0.478 ( 0.000 0.000 0.000) 0.000 0.494 ( 0.000 0.000 0.000) 0.000 0.518 ( 0.000 0.000 0.000) 0.000 0.518 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.884 ( 0.000 0.000 0.000) 0.000 6.884 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.258 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( 7.706 4.449 0.000) 8.898 0.220 ( 9.674 5.585 0.000) 11.170 0.424 ( 7.661 4.423 0.000) 8.846 0.426 ( 18.136 10.471 0.000) 20.941 0.528 ( 4.167 2.406 0.000) 4.812 0.552 ( 2.824 1.630 0.000) 3.261 0.561 ( 5.242 3.027 0.000) 6.053 0.597 ( 6.142 3.546 0.000) 7.092 0.621 ( 10.725 6.192 0.000) 12.384 0.845 ( -0.649 -0.375 0.000) 0.750 0.921 ( 1.280 0.739 0.000) 1.479 0.951 ( 3.687 2.129 0.000) 4.257 1.090 ( 0.614 0.354 0.000) 0.709 1.205 ( 1.941 1.121 0.000) 2.241 1.365 ( -0.290 -0.167 0.000) 0.335 1.382 ( 0.883 0.510 0.000) 1.020 1.384 ( -0.004 -0.002 0.000) 0.004 1.392 ( 0.769 0.444 0.000) 0.889 1.474 ( -0.287 -0.166 0.000) 0.332 1.513 ( 2.624 1.515 0.000) 3.029 1.541 ( -0.492 -0.284 0.000) 0.568 1.552 ( 0.356 0.206 0.000) 0.411 1.574 ( 1.327 0.766 0.000) 1.532 1.720 ( 0.849 0.490 0.000) 0.981 1.723 ( 0.559 0.323 0.000) 0.646 1.735 ( 0.343 0.198 0.000) 0.397 1.747 ( -0.026 -0.015 0.000) 0.030 1.775 ( -0.100 -0.058 0.000) 0.115 1.785 ( 1.468 0.847 0.000) 1.695 1.847 ( 4.404 2.542 0.000) 5.085 1.873 ( 2.489 1.437 0.000) 2.874 1.891 ( -0.060 -0.035 0.000) 0.069 1.912 ( -0.811 -0.468 0.000) 0.937 1.917 ( 1.633 0.943 0.000) 1.886 1.937 ( -0.864 -0.499 0.000) 0.998 2.140 ( 0.401 0.232 0.000) 0.463 2.596 ( -0.831 -0.480 0.000) 0.960 2.619 ( 1.131 0.653 0.000) 1.306 2.650 ( -0.216 -0.124 0.000) 0.249 2.665 ( 1.140 0.658 0.000) 1.316 2.710 ( -1.460 -0.843 0.000) 1.686 2.815 ( -3.890 -2.246 0.000) 4.491 2.840 ( 1.090 0.629 0.000) 1.259 2.849 ( 0.941 0.543 0.000) 1.086 2.973 ( -0.645 -0.373 0.000) 0.745 2.991 ( 0.574 0.331 0.000) 0.663 3.036 ( -0.874 -0.505 0.000) 1.009 3.048 ( 0.163 0.094 0.000) 0.189 3.258 ( -1.028 -0.593 0.000) 1.187 3.268 ( -1.180 -0.681 0.000) 1.363 3.271 ( 0.079 0.045 0.000) 0.091 3.285 ( 0.065 0.037 0.000) 0.075 3.437 ( -0.592 -0.342 0.000) 0.684 3.447 ( -0.217 -0.125 0.000) 0.250 3.447 ( 0.129 0.075 0.000) 0.149 3.457 ( 0.441 0.255 0.000) 0.510 3.509 ( -0.684 -0.395 0.000) 0.790 3.533 ( -1.277 -0.737 0.000) 1.474 3.755 ( -1.296 -0.748 0.000) 1.497 3.802 ( -1.571 -0.907 0.000) 1.814 4.854 ( -0.063 -0.036 0.000) 0.072 4.860 ( 0.444 0.256 0.000) 0.513 4.864 ( -0.068 -0.039 0.000) 0.078 4.873 ( 0.659 0.380 0.000) 0.761 5.160 ( -0.753 -0.435 0.000) 0.869 5.180 ( -1.018 -0.588 0.000) 1.176 5.595 ( -0.029 -0.017 0.000) 0.034 5.610 ( 1.244 0.718 0.000) 1.436 5.612 ( 0.072 0.042 0.000) 0.083 5.630 ( 1.497 0.864 0.000) 1.729 6.267 ( -1.192 -0.688 0.000) 1.376 6.281 ( -1.266 -0.731 0.000) 1.462 6.418 ( -0.614 -0.354 0.000) 0.708 6.420 ( -0.493 -0.285 0.000) 0.570 6.477 ( -0.852 -0.492 0.000) 0.984 6.503 ( -1.148 -0.663 0.000) 1.326 6.505 ( -0.948 -0.548 0.000) 1.095 6.623 ( -0.766 -0.442 0.000) 0.884 6.810 ( -0.406 -0.235 0.000) 0.469 6.832 ( 1.361 0.786 0.000) 1.572 6.875 ( -0.771 -0.445 0.000) 0.890 6.986 ( 0.177 0.102 0.000) 0.204 7.205 ( -1.780 -1.028 0.000) 2.055 7.232 ( -2.124 -1.226 0.000) 2.452 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 7.156 4.132 0.000) 8.263 0.424 ( 8.084 4.667 0.000) 9.334 0.584 ( 5.787 3.341 0.000) 6.682 0.630 ( 3.727 2.152 0.000) 4.304 0.651 ( 6.224 3.594 0.000) 7.187 0.694 ( 5.815 3.357 0.000) 6.714 0.744 ( 5.250 3.031 0.000) 6.062 0.802 ( 14.807 8.549 0.000) 17.097 0.838 ( 1.010 0.583 0.000) 1.167 0.883 ( 11.367 6.563 0.000) 13.125 0.955 ( 1.603 0.925 0.000) 1.851 1.042 ( 3.589 2.072 0.000) 4.144 1.104 ( 0.536 0.309 0.000) 0.619 1.262 ( 2.877 1.661 0.000) 3.322 1.369 ( 0.745 0.430 0.000) 0.861 1.382 ( -0.124 -0.072 0.000) 0.143 1.401 ( 0.541 0.312 0.000) 0.624 1.414 ( 1.068 0.617 0.000) 1.233 1.468 ( -0.180 -0.104 0.000) 0.208 1.542 ( 0.624 0.361 0.000) 0.721 1.568 ( 1.064 0.614 0.000) 1.228 1.573 ( 2.361 1.363 0.000) 2.726 1.605 ( 1.247 0.720 0.000) 1.440 1.715 ( -1.015 -0.586 0.000) 1.172 1.740 ( 0.999 0.577 0.000) 1.153 1.746 ( 0.554 0.320 0.000) 0.640 1.777 ( 0.404 0.233 0.000) 0.466 1.788 ( 3.023 1.746 0.000) 3.491 1.831 ( 2.488 1.436 0.000) 2.873 1.885 ( -1.580 -0.912 0.000) 1.824 1.894 ( 0.272 0.157 0.000) 0.314 1.914 ( -1.012 -0.585 0.000) 1.169 1.937 ( 3.033 1.751 0.000) 3.502 1.943 ( 3.388 1.956 0.000) 3.912 1.967 ( 2.668 1.540 0.000) 3.080 2.154 ( 0.848 0.490 0.000) 0.979 2.572 ( -1.207 -0.697 0.000) 1.394 2.640 ( -0.607 -0.350 0.000) 0.701 2.653 ( 1.781 1.028 0.000) 2.056 2.669 ( -1.988 -1.148 0.000) 2.296 2.697 ( 1.528 0.882 0.000) 1.764 2.715 ( -4.370 -2.523 0.000) 5.046 2.867 ( 0.993 0.573 0.000) 1.146 2.880 ( 1.745 1.007 0.000) 2.015 2.958 ( -0.476 -0.275 0.000) 0.549 3.007 ( 0.686 0.396 0.000) 0.792 3.009 ( -1.370 -0.791 0.000) 1.582 3.051 ( 0.008 0.005 0.000) 0.009 3.227 ( -1.671 -0.965 0.000) 1.930 3.232 ( -1.914 -1.105 0.000) 2.210 3.273 ( 0.106 0.061 0.000) 0.123 3.287 ( 0.110 0.064 0.000) 0.128 3.421 ( -0.700 -0.404 0.000) 0.809 3.436 ( -0.612 -0.354 0.000) 0.707 3.443 ( -0.958 -0.553 0.000) 1.106 3.464 ( 0.323 0.187 0.000) 0.373 3.494 ( -1.649 -0.952 0.000) 1.904 3.504 ( 0.163 0.094 0.000) 0.189 3.718 ( -1.811 -1.045 0.000) 2.091 3.755 ( -2.340 -1.351 0.000) 2.702 4.852 ( -0.067 -0.039 0.000) 0.078 4.862 ( -0.118 -0.068 0.000) 0.136 4.874 ( 0.729 0.421 0.000) 0.842 4.890 ( 0.725 0.419 0.000) 0.837 5.138 ( -1.099 -0.635 0.000) 1.269 5.151 ( -1.470 -0.849 0.000) 1.698 5.595 ( 0.021 0.012 0.000) 0.024 5.613 ( 0.043 0.025 0.000) 0.050 5.647 ( 1.873 1.081 0.000) 2.163 5.675 ( 2.212 1.277 0.000) 2.554 6.234 ( -1.610 -0.930 0.000) 1.859 6.244 ( -1.789 -1.033 0.000) 2.065 6.400 ( -1.318 -0.761 0.000) 1.522 6.401 ( -0.765 -0.442 0.000) 0.884 6.447 ( -1.913 -1.104 0.000) 2.208 6.474 ( -0.890 -0.514 0.000) 1.027 6.477 ( -1.456 -0.841 0.000) 1.682 6.610 ( -0.298 -0.172 0.000) 0.344 6.799 ( -0.484 -0.279 0.000) 0.559 6.852 ( -1.189 -0.686 0.000) 1.373 6.866 ( 1.449 0.836 0.000) 1.673 6.986 ( -0.212 -0.122 0.000) 0.245 7.154 ( -2.493 -1.439 0.000) 2.879 7.175 ( -2.629 -1.518 0.000) 3.036 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 5.221 3.014 0.000) 6.029 0.573 ( 4.838 2.793 0.000) 5.586 0.683 ( 2.942 1.699 0.000) 3.398 0.705 ( 2.566 1.482 0.000) 2.963 0.772 ( -0.932 -0.538 0.000) 1.076 0.774 ( 4.096 2.365 0.000) 4.730 0.799 ( 3.105 1.793 0.000) 3.586 0.931 ( 5.145 2.970 0.000) 5.941 0.986 ( 0.954 0.551 0.000) 1.102 1.076 ( 8.938 5.160 0.000) 10.320 1.089 ( 0.384 0.222 0.000) 0.443 1.101 ( 7.371 4.255 0.000) 8.511 1.111 ( 0.120 0.069 0.000) 0.139 1.322 ( 2.100 1.212 0.000) 2.425 1.379 ( -0.166 -0.096 0.000) 0.192 1.396 ( 1.341 0.774 0.000) 1.549 1.402 ( -0.435 -0.251 0.000) 0.502 1.435 ( 0.659 0.381 0.000) 0.761 1.466 ( -0.012 -0.007 0.000) 0.014 1.562 ( 0.894 0.516 0.000) 1.032 1.597 ( 1.335 0.771 0.000) 1.542 1.614 ( 1.196 0.691 0.000) 1.381 1.624 ( 0.472 0.272 0.000) 0.545 1.690 ( -1.052 -0.608 0.000) 1.215 1.760 ( 0.684 0.395 0.000) 0.789 1.765 ( 1.103 0.637 0.000) 1.274 1.791 ( 0.626 0.361 0.000) 0.723 1.845 ( -1.743 -1.006 0.000) 2.013 1.855 ( 2.592 1.497 0.000) 2.993 1.887 ( -0.733 -0.423 0.000) 0.846 1.889 ( 2.327 1.343 0.000) 2.687 1.910 ( 0.482 0.278 0.000) 0.556 1.971 ( 0.111 0.064 0.000) 0.128 2.011 ( 2.365 1.365 0.000) 2.730 2.026 ( 2.221 1.282 0.000) 2.565 2.176 ( 0.923 0.533 0.000) 1.066 2.546 ( -0.934 -0.539 0.000) 1.079 2.624 ( -2.022 -1.168 0.000) 2.335 2.624 ( -0.689 -0.398 0.000) 0.796 2.640 ( -1.905 -1.100 0.000) 2.199 2.692 ( 1.425 0.823 0.000) 1.645 2.728 ( 1.058 0.611 0.000) 1.222 2.875 ( -0.226 -0.130 0.000) 0.261 2.919 ( 1.472 0.850 0.000) 1.699 2.962 ( 0.713 0.412 0.000) 0.824 2.981 ( -0.944 -0.545 0.000) 1.091 3.020 ( 0.458 0.265 0.000) 0.529 3.049 ( -0.166 -0.096 0.000) 0.191 3.188 ( -1.638 -0.946 0.000) 1.891 3.190 ( -1.539 -0.888 0.000) 1.777 3.276 ( 0.102 0.059 0.000) 0.117 3.290 ( 0.070 0.040 0.000) 0.081 3.408 ( -0.419 -0.242 0.000) 0.484 3.415 ( -1.154 -0.666 0.000) 1.333 3.422 ( -0.531 -0.306 0.000) 0.613 3.445 ( -1.607 -0.928 0.000) 1.856 3.482 ( 0.425 0.245 0.000) 0.491 3.517 ( 0.558 0.322 0.000) 0.644 3.682 ( -1.199 -0.692 0.000) 1.384 3.706 ( -1.813 -1.047 0.000) 2.093 4.851 ( -0.019 -0.011 0.000) 0.022 4.859 ( -0.113 -0.065 0.000) 0.130 4.890 ( 0.600 0.346 0.000) 0.693 4.904 ( 0.440 0.254 0.000) 0.508 5.115 ( -0.804 -0.464 0.000) 0.928 5.120 ( -1.079 -0.623 0.000) 1.246 5.596 ( 0.061 0.035 0.000) 0.070 5.614 ( -0.013 -0.007 0.000) 0.015 5.687 ( 1.476 0.852 0.000) 1.705 5.720 ( 1.624 0.937 0.000) 1.875 6.202 ( -1.087 -0.628 0.000) 1.255 6.208 ( -1.278 -0.738 0.000) 1.475 6.369 ( -1.177 -0.679 0.000) 1.359 6.387 ( -0.402 -0.232 0.000) 0.464 6.402 ( -1.740 -1.005 0.000) 2.010 6.445 ( -1.179 -0.681 0.000) 1.361 6.465 ( -0.159 -0.092 0.000) 0.184 6.608 ( 0.007 0.004 0.000) 0.008 6.791 ( -0.175 -0.101 0.000) 0.202 6.826 ( -1.014 -0.585 0.000) 1.171 6.890 ( 0.603 0.348 0.000) 0.696 6.974 ( -0.767 -0.443 0.000) 0.885 7.105 ( -1.628 -0.940 0.000) 1.880 7.128 ( -1.337 -0.772 0.000) 1.544 ======================= Grid point 4 (5/20) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.736 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.827 ( -0.000 -0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.006 ( -0.000 -0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 5.106 ( -0.000 -0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.896 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/20) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 4.302 7.451 0.000) 8.604 0.393 ( 5.833 10.102 0.000) 11.665 0.562 ( 4.722 8.178 0.000) 9.443 0.610 ( 3.573 6.189 0.000) 7.147 0.614 ( 2.454 4.251 0.000) 4.908 0.653 ( 3.797 6.576 0.000) 7.593 0.703 ( 3.587 6.213 0.000) 7.174 0.707 ( 8.336 14.439 0.000) 16.673 0.804 ( 6.349 10.998 0.000) 12.699 0.835 ( -0.096 -0.167 0.000) 0.193 0.951 ( 1.142 1.978 0.000) 2.284 1.015 ( 2.274 3.939 0.000) 4.549 1.112 ( 0.968 1.676 0.000) 1.935 1.230 ( 0.837 1.449 0.000) 1.673 1.374 ( 0.063 0.110 0.000) 0.127 1.393 ( 0.865 1.498 0.000) 1.729 1.393 ( 0.008 0.013 0.000) 0.015 1.396 ( 0.442 0.765 0.000) 0.884 1.476 ( 0.238 0.413 0.000) 0.477 1.535 ( -0.007 -0.013 0.000) 0.015 1.554 ( 1.285 2.225 0.000) 2.569 1.566 ( 0.600 1.040 0.000) 1.201 1.601 ( 1.220 2.112 0.000) 2.439 1.731 ( -0.201 -0.348 0.000) 0.402 1.737 ( 0.344 0.596 0.000) 0.688 1.742 ( 0.262 0.453 0.000) 0.523 1.766 ( 1.589 2.752 0.000) 3.178 1.775 ( 0.098 0.170 0.000) 0.196 1.816 ( 1.087 1.882 0.000) 2.174 1.854 ( -0.257 -0.444 0.000) 0.513 1.891 ( 0.064 0.111 0.000) 0.129 1.920 ( -0.339 -0.587 0.000) 0.677 1.924 ( 1.658 2.871 0.000) 3.316 1.952 ( 1.451 2.512 0.000) 2.901 1.955 ( 1.906 3.302 0.000) 3.813 2.139 ( -0.137 -0.237 0.000) 0.274 2.586 ( -0.365 -0.632 0.000) 0.730 2.618 ( -0.262 -0.453 0.000) 0.523 2.670 ( 0.998 1.729 0.000) 1.997 2.680 ( 0.559 0.968 0.000) 1.118 2.681 ( -1.136 -1.967 0.000) 2.271 2.742 ( -2.673 -4.630 0.000) 5.347 2.863 ( 0.919 1.591 0.000) 1.837 2.869 ( 0.842 1.459 0.000) 1.685 2.964 ( -0.325 -0.562 0.000) 0.649 2.997 ( 0.144 0.250 0.000) 0.289 3.025 ( -0.381 -0.660 0.000) 0.762 3.045 ( -0.163 -0.283 0.000) 0.327 3.238 ( -0.791 -1.370 0.000) 1.582 3.245 ( -0.924 -1.601 0.000) 1.848 3.271 ( -0.048 -0.083 0.000) 0.096 3.285 ( -0.050 -0.087 0.000) 0.100 3.431 ( -0.253 -0.438 0.000) 0.506 3.432 ( -0.439 -0.761 0.000) 0.879 3.447 ( -0.275 -0.476 0.000) 0.549 3.467 ( 0.384 0.665 0.000) 0.768 3.499 ( -0.202 -0.350 0.000) 0.405 3.506 ( -1.101 -1.907 0.000) 2.201 3.728 ( -1.051 -1.820 0.000) 2.101 3.769 ( -1.315 -2.278 0.000) 2.631 4.854 ( 0.016 0.027 0.000) 0.032 4.861 ( -0.017 -0.029 0.000) 0.034 4.871 ( 0.342 0.593 0.000) 0.684 4.884 ( 0.377 0.653 0.000) 0.754 5.144 ( -0.623 -1.080 0.000) 1.247 5.159 ( -0.831 -1.439 0.000) 1.661 5.600 ( 0.198 0.343 0.000) 0.397 5.611 ( 0.125 0.216 0.000) 0.249 5.638 ( 0.944 1.636 0.000) 1.889 5.655 ( 1.014 1.756 0.000) 2.028 6.243 ( -0.934 -1.617 0.000) 1.868 6.255 ( -1.021 -1.769 0.000) 2.042 6.405 ( -0.744 -1.289 0.000) 1.489 6.407 ( -0.376 -0.652 0.000) 0.753 6.463 ( -0.441 -0.764 0.000) 0.882 6.472 ( -1.246 -2.159 0.000) 2.493 6.491 ( -0.581 -1.006 0.000) 1.161 6.610 ( -0.393 -0.681 0.000) 0.787 6.807 ( -0.082 -0.142 0.000) 0.164 6.839 ( -0.219 -0.380 0.000) 0.438 6.875 ( 0.443 0.768 0.000) 0.886 6.987 ( -0.013 -0.023 0.000) 0.026 7.168 ( -1.457 -2.523 0.000) 2.913 7.189 ( -1.689 -2.926 0.000) 3.379 ======================= Grid point 11 (7/20) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 4.731 5.881 0.000) 7.547 0.576 ( 3.741 9.629 0.000) 10.330 0.692 ( 1.707 6.991 0.000) 7.196 0.699 ( 2.030 4.348 0.000) 4.798 0.746 ( 4.367 5.757 0.000) 7.226 0.770 ( 3.500 4.064 0.000) 5.363 0.772 ( 0.275 -0.291 0.000) 0.401 0.881 ( 3.710 3.403 0.000) 5.034 0.972 ( 8.917 7.623 0.000) 11.732 0.989 ( 0.885 2.269 0.000) 2.435 1.009 ( 7.480 5.359 0.000) 9.202 1.082 ( 1.536 1.920 0.000) 2.459 1.141 ( -0.693 3.406 0.000) 3.476 1.269 ( 3.332 -0.521 0.000) 3.372 1.374 ( 0.131 -0.583 0.000) 0.597 1.384 ( -0.557 -0.182 0.000) 0.586 1.419 ( 1.245 0.526 0.000) 1.351 1.428 ( 0.525 2.589 0.000) 2.642 1.485 ( -0.561 1.525 0.000) 1.625 1.548 ( 1.011 0.470 0.000) 1.114 1.589 ( 0.672 1.108 0.000) 1.296 1.589 ( 1.483 0.024 0.000) 1.484 1.639 ( 0.315 2.436 0.000) 2.456 1.711 ( -1.492 0.165 0.000) 1.502 1.752 ( 0.505 0.201 0.000) 0.543 1.760 ( 0.620 1.377 0.000) 1.510 1.787 ( 0.655 0.968 0.000) 1.169 1.807 ( 1.845 -0.979 0.000) 2.089 1.857 ( 1.612 0.851 0.000) 1.822 1.864 ( 1.586 1.417 0.000) 2.127 1.892 ( -0.524 -0.503 0.000) 0.727 1.900 ( 0.261 -0.653 0.000) 0.703 1.993 ( 2.125 2.830 0.000) 3.539 1.997 ( -1.096 2.835 0.000) 3.040 2.007 ( 1.964 2.275 0.000) 3.006 2.139 ( 1.673 -2.025 0.000) 2.627 2.568 ( -1.464 0.309 0.000) 1.496 2.612 ( 0.678 -1.588 0.000) 1.727 2.640 ( -1.455 -1.688 0.000) 2.229 2.657 ( -2.343 -3.065 0.000) 3.858 2.691 ( 0.093 1.397 0.000) 1.400 2.715 ( 1.579 1.323 0.000) 2.060 2.887 ( -0.192 1.386 0.000) 1.399 2.905 ( 1.533 1.404 0.000) 2.079 2.959 ( 0.194 0.483 0.000) 0.521 2.995 ( -0.607 -0.332 0.000) 0.692 3.016 ( -0.246 0.231 0.000) 0.338 3.040 ( 0.359 -1.036 0.000) 1.097 3.208 ( -1.415 -0.834 0.000) 1.643 3.210 ( -1.542 -1.031 0.000) 1.855 3.269 ( 0.180 -0.584 0.000) 0.611 3.282 ( 0.180 -0.613 0.000) 0.639 3.413 ( -0.639 -0.776 0.000) 1.005 3.423 ( -0.471 -0.294 0.000) 0.556 3.431 ( -0.763 -0.600 0.000) 0.971 3.463 ( -1.644 -1.444 0.000) 2.188 3.478 ( 0.173 0.367 0.000) 0.406 3.503 ( 0.862 -0.227 0.000) 0.891 3.691 ( -1.161 -1.528 0.000) 1.919 3.720 ( -1.648 -2.071 0.000) 2.647 4.855 ( -0.117 0.290 0.000) 0.313 4.861 ( -0.008 0.055 0.000) 0.055 4.883 ( 0.470 0.440 0.000) 0.644 4.896 ( 0.497 0.129 0.000) 0.514 5.122 ( -0.750 -0.950 0.000) 1.210 5.129 ( -1.001 -1.222 0.000) 1.579 5.605 ( -0.351 0.925 0.000) 0.989 5.618 ( 0.163 0.461 0.000) 0.489 5.670 ( 1.178 1.049 0.000) 1.577 5.695 ( 1.911 0.794 0.000) 2.069 6.210 ( -1.039 -1.316 0.000) 1.676 6.218 ( -1.196 -1.491 0.000) 1.911 6.376 ( -0.879 -1.288 0.000) 1.559 6.396 ( -0.437 -0.108 0.000) 0.450 6.422 ( -2.047 -1.419 0.000) 2.491 6.455 ( 0.177 -0.944 0.000) 0.960 6.466 ( -1.291 -0.684 0.000) 1.461 6.600 ( 0.086 -0.789 0.000) 0.793 6.804 ( -0.696 0.784 0.000) 1.048 6.827 ( 0.126 -1.068 0.000) 1.076 6.894 ( 0.143 1.374 0.000) 1.381 6.980 ( -0.538 -0.560 0.000) 0.777 7.116 ( -1.613 -2.260 0.000) 2.777 7.132 ( -1.392 -2.685 0.000) 3.024 ======================= Grid point 12 (8/20) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 1.992 3.956 0.000) 4.429 0.693 ( -0.988 8.649 0.000) 8.705 0.747 ( -0.442 0.125 0.000) 0.460 0.757 ( -1.111 5.036 0.000) 5.157 0.761 ( -0.204 1.625 0.000) 1.637 0.831 ( 0.704 2.351 0.000) 2.454 0.845 ( 0.461 3.906 0.000) 3.933 0.954 ( 2.079 -0.174 0.000) 2.086 1.038 ( 1.390 3.835 0.000) 4.079 1.092 ( -1.560 0.224 0.000) 1.577 1.125 ( 3.149 0.472 0.000) 3.184 1.142 ( 4.388 0.972 0.000) 4.494 1.161 ( 0.261 2.185 0.000) 2.201 1.322 ( 3.063 -0.659 0.000) 3.133 1.360 ( -0.185 -2.185 0.000) 2.193 1.374 ( -0.094 -0.557 0.000) 0.565 1.449 ( 1.016 1.566 0.000) 1.867 1.455 ( -0.737 2.955 0.000) 3.046 1.479 ( -1.671 0.916 0.000) 1.905 1.567 ( 0.648 0.193 0.000) 0.676 1.605 ( 0.628 -0.285 0.000) 0.690 1.606 ( 1.388 -1.557 0.000) 2.086 1.656 ( -1.140 2.528 0.000) 2.773 1.693 ( -1.052 0.959 0.000) 1.424 1.762 ( 0.607 -0.333 0.000) 0.692 1.774 ( 0.280 -0.164 0.000) 0.325 1.807 ( 0.018 1.427 0.000) 1.427 1.820 ( 0.712 -0.354 0.000) 0.795 1.874 ( -0.287 -0.847 0.000) 0.895 1.895 ( 1.223 2.062 0.000) 2.397 1.905 ( 1.194 0.439 0.000) 1.272 1.907 ( 0.744 -0.625 0.000) 0.972 1.976 ( -2.170 0.149 0.000) 2.175 2.039 ( 0.739 1.321 0.000) 1.513 2.050 ( 0.887 1.003 0.000) 1.339 2.152 ( 2.280 -2.917 0.000) 3.703 2.550 ( -1.140 0.876 0.000) 1.437 2.601 ( -0.922 -0.963 0.000) 1.333 2.608 ( 0.385 -0.956 0.000) 1.031 2.617 ( -0.289 -1.209 0.000) 1.243 2.703 ( 0.444 -0.010 0.000) 0.445 2.745 ( 0.321 1.231 0.000) 1.272 2.887 ( -1.022 1.347 0.000) 1.691 2.938 ( 0.614 1.099 0.000) 1.259 2.975 ( 0.156 0.686 0.000) 0.703 2.982 ( -0.578 0.629 0.000) 0.854 3.016 ( 0.421 -0.747 0.000) 0.858 3.037 ( 0.453 -1.038 0.000) 1.133 3.180 ( -1.215 0.275 0.000) 1.246 3.182 ( -1.066 0.175 0.000) 1.081 3.267 ( 0.525 -1.021 0.000) 1.148 3.279 ( 0.509 -1.092 0.000) 1.205 3.400 ( -0.056 -0.354 0.000) 0.359 3.409 ( -0.830 -0.170 0.000) 0.847 3.420 ( -0.194 0.178 0.000) 0.263 3.429 ( -0.895 -0.603 0.000) 1.079 3.484 ( 0.267 -0.046 0.000) 0.271 3.514 ( 0.705 -0.561 0.000) 0.901 3.666 ( -0.283 -0.767 0.000) 0.817 3.682 ( -0.635 -1.232 0.000) 1.386 4.856 ( -0.214 0.465 0.000) 0.512 4.862 ( -0.187 0.325 0.000) 0.375 4.892 ( 0.378 -0.117 0.000) 0.396 4.903 ( 0.415 -0.356 0.000) 0.547 5.105 ( -0.245 -0.510 0.000) 0.565 5.107 ( -0.381 -0.621 0.000) 0.729 5.607 ( -0.529 1.085 0.000) 1.207 5.623 ( -0.394 0.919 0.000) 1.000 5.694 ( 0.977 -0.287 0.000) 1.018 5.726 ( 1.243 -0.417 0.000) 1.311 6.188 ( -0.324 -0.668 0.000) 0.742 6.192 ( -0.419 -0.783 0.000) 0.888 6.358 ( -0.327 -0.223 0.000) 0.396 6.383 ( -1.043 -0.599 0.000) 1.203 6.393 ( -0.307 0.603 0.000) 0.677 6.438 ( -0.981 -0.176 0.000) 0.997 6.453 ( 0.501 -1.028 0.000) 1.144 6.597 ( 0.513 -1.011 0.000) 1.133 6.798 ( -0.578 0.506 0.000) 0.768 6.829 ( -0.409 1.366 0.000) 1.425 6.901 ( -0.418 0.576 0.000) 0.712 6.963 ( -0.375 -0.760 0.000) 0.847 7.080 ( -0.288 -1.477 0.000) 1.505 7.099 ( 0.290 -2.059 0.000) 2.079 ======================= Grid point 19 (9/20) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 3.193 5.531 0.000) 6.387 0.749 ( -1.116 -1.933 0.000) 2.232 0.753 ( 4.247 7.357 0.000) 8.495 0.777 ( 1.806 3.128 0.000) 3.612 0.817 ( 2.845 4.928 0.000) 5.690 0.837 ( 1.366 2.366 0.000) 2.732 0.872 ( 3.887 6.733 0.000) 7.775 0.934 ( 0.945 1.637 0.000) 1.890 1.042 ( 1.783 3.088 0.000) 3.565 1.076 ( 1.625 2.815 0.000) 3.250 1.077 ( 0.988 1.711 0.000) 1.975 1.111 ( 0.430 0.745 0.000) 0.860 1.215 ( 1.720 2.979 0.000) 3.439 1.263 ( 0.360 0.624 0.000) 0.721 1.352 ( -0.926 -1.603 0.000) 1.851 1.372 ( -0.489 -0.846 0.000) 0.977 1.446 ( 1.185 2.053 0.000) 2.371 1.478 ( 1.250 2.165 0.000) 2.500 1.514 ( 0.561 0.972 0.000) 1.122 1.562 ( 0.478 0.828 0.000) 0.956 1.572 ( -0.853 -1.477 0.000) 1.706 1.597 ( -0.126 -0.219 0.000) 0.253 1.683 ( 1.000 1.733 0.000) 2.001 1.716 ( -0.025 -0.044 0.000) 0.051 1.752 ( -0.049 -0.085 0.000) 0.099 1.779 ( -0.331 -0.574 0.000) 0.663 1.793 ( 0.711 1.232 0.000) 1.422 1.816 ( 1.028 1.780 0.000) 2.055 1.876 ( -0.552 -0.956 0.000) 1.104 1.891 ( -0.229 -0.396 0.000) 0.458 1.892 ( 1.602 2.775 0.000) 3.204 1.894 ( 0.706 1.223 0.000) 1.412 2.031 ( 0.002 0.003 0.000) 0.004 2.040 ( 1.022 1.770 0.000) 2.044 2.046 ( 0.895 1.551 0.000) 1.791 2.085 ( -1.545 -2.675 0.000) 3.089 2.579 ( 0.207 0.359 0.000) 0.414 2.586 ( -0.358 -0.620 0.000) 0.716 2.607 ( -0.987 -1.710 0.000) 1.974 2.610 ( -0.751 -1.301 0.000) 1.502 2.699 ( -0.065 -0.112 0.000) 0.130 2.749 ( 0.931 1.613 0.000) 1.862 2.914 ( 0.607 1.051 0.000) 1.213 2.931 ( 0.821 1.421 0.000) 1.641 2.976 ( 0.535 0.926 0.000) 1.070 2.996 ( 0.162 0.281 0.000) 0.325 3.012 ( -0.791 -1.369 0.000) 1.581 3.017 ( -0.178 -0.308 0.000) 0.356 3.196 ( -0.146 -0.253 0.000) 0.292 3.198 ( -0.078 -0.135 0.000) 0.156 3.252 ( -0.586 -1.015 0.000) 1.173 3.265 ( -0.618 -1.070 0.000) 1.235 3.398 ( -0.241 -0.417 0.000) 0.481 3.420 ( -0.307 -0.532 0.000) 0.614 3.422 ( -0.243 -0.420 0.000) 0.485 3.433 ( -0.522 -0.905 0.000) 1.045 3.485 ( 0.079 0.137 0.000) 0.159 3.499 ( -0.075 -0.130 0.000) 0.150 3.665 ( -0.573 -0.992 0.000) 1.145 3.682 ( -0.971 -1.683 0.000) 1.943 4.863 ( 0.288 0.499 0.000) 0.577 4.865 ( 0.184 0.319 0.000) 0.368 4.888 ( 0.005 0.008 0.000) 0.010 4.894 ( -0.150 -0.260 0.000) 0.300 5.105 ( -0.401 -0.694 0.000) 0.801 5.108 ( -0.508 -0.879 0.000) 1.015 5.626 ( 0.567 0.982 0.000) 1.134 5.630 ( 0.466 0.808 0.000) 0.933 5.681 ( 0.021 0.036 0.000) 0.042 5.706 ( 0.195 0.338 0.000) 0.390 6.188 ( -0.519 -0.900 0.000) 1.039 6.192 ( -0.625 -1.082 0.000) 1.250 6.359 ( -0.179 -0.310 0.000) 0.358 6.394 ( -0.755 -1.308 0.000) 1.511 6.400 ( 0.256 0.443 0.000) 0.511 6.438 ( -0.401 -0.695 0.000) 0.802 6.450 ( -0.576 -0.998 0.000) 1.152 6.584 ( -0.416 -0.720 0.000) 0.831 6.809 ( -0.156 -0.270 0.000) 0.312 6.838 ( 1.194 2.068 0.000) 2.388 6.914 ( 0.304 0.526 0.000) 0.607 6.961 ( -0.854 -1.479 0.000) 1.707 7.074 ( -1.037 -1.796 0.000) 2.074 7.081 ( -1.215 -2.104 0.000) 2.429 ======================= Grid point 20 (10/20) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -1.928 3.339 0.000) 3.855 0.714 ( 1.273 -2.205 0.000) 2.546 0.809 ( -0.938 1.625 0.000) 1.877 0.831 ( -1.363 2.360 0.000) 2.726 0.856 ( -0.234 0.406 0.000) 0.469 0.871 ( -4.451 7.709 0.000) 8.902 0.948 ( 0.145 -0.251 0.000) 0.289 0.956 ( -3.608 6.250 0.000) 7.216 1.081 ( 2.317 -4.013 0.000) 4.634 1.091 ( -0.597 1.035 0.000) 1.195 1.101 ( 2.494 -4.319 0.000) 4.987 1.105 ( -0.604 1.046 0.000) 1.207 1.231 ( -2.479 4.294 0.000) 4.958 1.309 ( 1.040 -1.802 0.000) 2.081 1.310 ( 1.038 -1.798 0.000) 2.076 1.361 ( 0.293 -0.508 0.000) 0.587 1.487 ( -0.937 1.623 0.000) 1.874 1.501 ( -0.832 1.441 0.000) 1.664 1.503 ( -1.089 1.887 0.000) 2.179 1.558 ( 1.757 -3.042 0.000) 3.513 1.573 ( -0.237 0.410 0.000) 0.474 1.591 ( 0.476 -0.824 0.000) 0.952 1.702 ( -0.849 1.470 0.000) 1.697 1.711 ( -0.306 0.530 0.000) 0.613 1.751 ( 0.293 -0.508 0.000) 0.586 1.773 ( -0.449 0.777 0.000) 0.897 1.808 ( 0.821 -1.423 0.000) 1.643 1.842 ( -1.011 1.751 0.000) 2.022 1.860 ( 0.170 -0.295 0.000) 0.341 1.886 ( 0.819 -1.419 0.000) 1.639 1.906 ( -0.069 0.120 0.000) 0.139 1.958 ( -1.774 3.073 0.000) 3.548 1.980 ( -0.854 1.479 0.000) 1.707 2.058 ( -0.322 0.557 0.000) 0.643 2.062 ( -0.118 0.205 0.000) 0.236 2.070 ( 2.938 -5.088 0.000) 5.875 2.573 ( -0.676 1.172 0.000) 1.353 2.590 ( 0.081 -0.140 0.000) 0.161 2.592 ( 0.440 -0.763 0.000) 0.881 2.597 ( 0.410 -0.709 0.000) 0.819 2.697 ( 0.215 -0.372 0.000) 0.430 2.766 ( -0.372 0.644 0.000) 0.744 2.923 ( -1.236 2.141 0.000) 2.472 2.960 ( -0.364 0.631 0.000) 0.729 2.972 ( 0.590 -1.021 0.000) 1.179 2.996 ( -0.303 0.525 0.000) 0.606 3.001 ( 0.130 -0.226 0.000) 0.261 3.014 ( 0.560 -0.970 0.000) 1.121 3.197 ( -0.702 1.215 0.000) 1.403 3.198 ( -0.748 1.295 0.000) 1.496 3.239 ( 0.914 -1.583 0.000) 1.828 3.251 ( 0.894 -1.549 0.000) 1.788 3.399 ( -0.050 0.086 0.000) 0.099 3.405 ( 0.015 -0.025 0.000) 0.029 3.416 ( 0.299 -0.517 0.000) 0.597 3.431 ( -0.248 0.430 0.000) 0.496 3.485 ( -0.145 0.251 0.000) 0.290 3.498 ( 0.501 -0.867 0.000) 1.002 3.656 ( 0.131 -0.227 0.000) 0.262 3.663 ( 0.387 -0.671 0.000) 0.774 4.868 ( -0.409 0.709 0.000) 0.819 4.872 ( -0.371 0.643 0.000) 0.742 4.885 ( 0.300 -0.520 0.000) 0.601 4.891 ( 0.445 -0.771 0.000) 0.891 5.098 ( 0.123 -0.213 0.000) 0.246 5.098 ( 0.149 -0.258 0.000) 0.298 5.634 ( -0.853 1.478 0.000) 1.707 5.644 ( -0.504 0.873 0.000) 1.008 5.678 ( 0.609 -1.054 0.000) 1.218 5.709 ( 0.532 -0.921 0.000) 1.063 6.179 ( 0.146 -0.252 0.000) 0.291 6.180 ( 0.207 -0.358 0.000) 0.413 6.361 ( -0.236 0.408 0.000) 0.471 6.374 ( 0.166 -0.288 0.000) 0.332 6.411 ( -0.561 0.971 0.000) 1.122 6.431 ( 0.502 -0.869 0.000) 1.003 6.433 ( 0.227 -0.393 0.000) 0.454 6.577 ( 0.442 -0.765 0.000) 0.883 6.807 ( -0.206 0.356 0.000) 0.411 6.873 ( -1.397 2.420 0.000) 2.795 6.911 ( -0.331 0.574 0.000) 0.663 6.940 ( 0.981 -1.699 0.000) 1.962 7.055 ( 0.472 -0.817 0.000) 0.944 7.060 ( 0.817 -1.416 0.000) 1.635 ======================= Grid point 73 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( -0.000 0.000 9.024) 9.024 0.166 ( 0.000 0.000 9.024) 9.024 0.332 ( 0.000 -0.000 -8.947) 8.947 0.332 ( 0.000 -0.000 -8.947) 8.947 0.365 ( 0.000 -0.000 4.770) 4.770 0.373 ( -0.000 0.000 19.559) 19.559 0.454 ( 0.000 -0.000 -4.049) 4.049 0.658 ( 0.000 0.000 8.334) 8.334 0.658 ( 0.000 -0.000 8.334) 8.334 0.699 ( 0.000 0.000 -14.762) 14.762 0.807 ( 0.000 0.000 -7.684) 7.684 0.807 ( 0.000 0.000 -7.684) 7.684 1.187 ( 0.000 0.000 8.351) 8.351 1.187 ( -0.000 0.000 8.351) 8.351 1.334 ( 0.000 0.000 -5.854) 5.854 1.334 ( -0.000 0.000 -5.854) 5.854 1.387 ( -0.000 -0.000 0.351) 0.351 1.387 ( 0.000 -0.000 0.351) 0.351 1.406 ( 0.000 0.000 -2.869) 2.869 1.406 ( 0.000 -0.000 -2.869) 2.869 1.557 ( 0.000 0.000 0.234) 0.234 1.557 ( 0.000 0.000 0.234) 0.234 1.560 ( 0.000 -0.000 0.071) 0.071 1.560 ( -0.000 0.000 0.071) 0.071 1.746 ( -0.000 0.000 -0.088) 0.088 1.756 ( 0.000 -0.000 -0.887) 0.887 1.790 ( 0.000 0.000 5.862) 5.862 1.790 ( 0.000 -0.000 5.862) 5.862 1.842 ( 0.000 -0.000 1.875) 1.875 1.857 ( -0.000 0.000 1.386) 1.386 1.873 ( 0.000 -0.000 -0.870) 0.870 1.885 ( 0.000 0.000 -3.636) 3.636 1.885 ( 0.000 0.000 -3.869) 3.869 1.885 ( 0.000 0.000 -1.560) 1.560 1.938 ( 0.000 -0.000 10.791) 10.791 2.146 ( 0.000 0.000 -9.996) 9.996 2.615 ( 0.000 0.000 0.973) 0.973 2.615 ( 0.000 0.000 0.973) 0.973 2.638 ( 0.000 0.000 -1.262) 1.262 2.638 ( 0.000 0.000 -1.262) 1.262 2.775 ( 0.000 -0.000 3.947) 3.947 2.830 ( 0.000 -0.000 0.290) 0.290 2.835 ( -0.000 0.000 -0.282) 0.282 2.839 ( 0.000 0.000 -2.616) 2.616 3.000 ( 0.000 -0.000 1.736) 1.736 3.000 ( 0.000 0.000 1.736) 1.736 3.032 ( 0.000 0.000 -1.436) 1.436 3.032 ( 0.000 0.000 -1.436) 1.436 3.273 ( -0.000 -0.000 0.252) 0.252 3.273 ( 0.000 0.000 0.252) 0.252 3.278 ( -0.000 0.000 -0.325) 0.325 3.278 ( 0.000 0.000 -0.325) 0.325 3.446 ( -0.000 0.000 0.140) 0.140 3.446 ( 0.000 -0.000 0.140) 0.140 3.449 ( -0.000 0.000 -0.102) 0.102 3.449 ( -0.000 0.000 -0.102) 0.102 3.551 ( -0.000 -0.000 0.324) 0.324 3.558 ( 0.000 0.000 -0.378) 0.378 3.783 ( 0.000 0.000 1.245) 1.245 3.808 ( 0.000 0.000 -1.208) 1.208 4.857 ( -0.000 0.000 0.252) 0.252 4.857 ( 0.000 -0.000 0.252) 0.252 4.862 ( -0.000 -0.000 -0.252) 0.252 4.862 ( 0.000 0.000 -0.252) 0.252 5.193 ( 0.000 0.000 0.020) 0.020 5.193 ( -0.000 0.000 -0.014) 0.014 5.599 ( -0.000 -0.000 0.373) 0.373 5.599 ( 0.000 0.000 0.373) 0.373 5.607 ( 0.000 0.000 -0.386) 0.386 5.607 ( 0.000 -0.000 -0.386) 0.386 6.284 ( -0.000 -0.000 0.311) 0.311 6.292 ( 0.000 -0.000 -0.384) 0.384 6.445 ( 0.000 -0.000 2.044) 2.044 6.445 ( 0.000 0.000 2.044) 2.044 6.490 ( 0.000 0.000 -2.401) 2.401 6.490 ( 0.000 -0.000 -2.401) 2.401 6.622 ( -0.000 0.000 0.462) 0.462 6.630 ( 0.000 0.000 -0.395) 0.395 6.836 ( 0.000 -0.000 1.886) 1.886 6.836 ( 0.000 -0.000 1.886) 1.886 6.870 ( 0.000 0.000 -1.513) 1.513 6.870 ( 0.000 -0.000 -1.513) 1.513 7.234 ( -0.000 0.000 0.788) 0.788 7.250 ( -0.000 0.000 -0.784) 0.784 ======================= Grid point 74 (12/20) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 7.701 4.446 5.481) 10.445 0.348 ( 6.173 3.564 10.767) 12.913 0.398 ( 5.055 2.919 -6.969) 9.090 0.462 ( 7.202 4.158 3.137) 8.888 0.489 ( 10.342 5.971 -5.899) 13.319 0.494 ( 12.639 7.297 8.178) 16.730 0.529 ( 5.748 3.319 -3.206) 7.371 0.684 ( 2.164 1.249 7.754) 8.147 0.713 ( 2.138 1.234 -9.502) 9.817 0.740 ( 6.189 3.573 4.472) 8.430 0.825 ( 1.504 0.868 -7.406) 7.607 0.870 ( 4.706 2.717 -7.084) 8.928 1.191 ( 0.248 0.143 7.876) 7.881 1.248 ( 3.045 1.758 5.065) 6.166 1.325 ( -0.713 -0.412 -5.276) 5.340 1.349 ( 0.967 0.558 -3.975) 4.128 1.390 ( 0.368 0.212 0.652) 0.778 1.403 ( 1.545 0.892 0.768) 1.942 1.417 ( 0.894 0.516 -2.906) 3.084 1.438 ( 2.697 1.557 -4.143) 5.183 1.555 ( -0.078 -0.045 1.397) 1.400 1.563 ( 0.578 0.334 0.689) 0.959 1.573 ( 1.097 0.633 -0.335) 1.310 1.602 ( 2.175 1.256 -4.449) 5.109 1.759 ( 0.701 0.405 -0.344) 0.879 1.761 ( 0.324 0.187 -0.406) 0.552 1.780 ( -0.566 -0.327 4.831) 4.875 1.799 ( 0.531 0.306 3.501) 3.555 1.814 ( -0.571 -0.330 1.087) 1.272 1.864 ( -0.878 -0.507 -3.834) 3.966 1.890 ( 2.563 1.480 1.591) 3.360 1.893 ( 1.708 0.986 1.901) 2.740 1.918 ( 1.981 1.144 -0.956) 2.480 1.934 ( 1.050 0.606 1.634) 2.035 1.963 ( 2.614 1.509 5.095) 5.922 2.113 ( -1.589 -0.918 -5.912) 6.191 2.607 ( -0.691 -0.399 1.161) 1.409 2.627 ( 0.993 0.573 0.859) 1.433 2.634 ( -0.385 -0.222 -1.468) 1.534 2.648 ( 0.785 0.453 -1.324) 1.604 2.728 ( -2.446 -1.412 2.899) 4.047 2.789 ( -3.770 -2.177 -2.748) 5.148 2.842 ( 1.068 0.617 0.243) 1.257 2.847 ( 0.993 0.573 -0.225) 1.168 2.991 ( -0.714 -0.412 1.676) 1.868 3.007 ( 0.462 0.267 1.481) 1.574 3.022 ( -0.827 -0.477 -1.383) 1.680 3.035 ( 0.234 0.135 -1.310) 1.338 3.260 ( -1.062 -0.613 0.211) 1.245 3.265 ( -1.139 -0.657 -0.279) 1.344 3.274 ( 0.098 0.057 0.282) 0.303 3.281 ( 0.123 0.071 -0.391) 0.416 3.439 ( -0.524 -0.303 0.260) 0.659 3.444 ( -0.385 -0.223 -0.224) 0.499 3.451 ( 0.392 0.226 0.315) 0.551 3.456 ( 0.519 0.299 -0.197) 0.630 3.529 ( -1.715 -0.990 0.908) 2.179 3.534 ( -1.385 -0.799 0.056) 1.600 3.766 ( -1.391 -0.803 1.137) 1.968 3.790 ( -1.524 -0.880 -1.156) 2.105 4.857 ( -0.064 -0.037 0.252) 0.263 4.862 ( -0.066 -0.038 -0.252) 0.263 4.866 ( 0.559 0.323 0.390) 0.754 4.871 ( 0.673 0.388 -0.212) 0.805 5.172 ( -1.281 -0.740 0.666) 1.622 5.179 ( -1.102 -0.636 -0.163) 1.282 5.599 ( -0.005 -0.003 0.408) 0.408 5.607 ( 0.046 0.026 -0.423) 0.426 5.614 ( 1.284 0.741 0.403) 1.537 5.624 ( 1.431 0.826 -0.545) 1.740 6.270 ( -1.208 -0.698 0.294) 1.426 6.277 ( -1.246 -0.719 -0.362) 1.484 6.437 ( -0.673 -0.388 1.975) 2.122 6.440 ( -0.562 -0.324 1.951) 2.056 6.480 ( -0.832 -0.480 -2.292) 2.485 6.481 ( -0.964 -0.557 -2.042) 2.326 6.542 ( -3.117 -1.800 4.223) 5.549 6.600 ( -1.856 -1.071 -2.239) 3.099 6.829 ( -0.529 -0.306 1.767) 1.869 6.861 ( -0.704 -0.406 -1.434) 1.648 6.863 ( 1.832 1.058 2.975) 3.650 6.930 ( 2.198 1.269 -4.125) 4.844 7.211 ( -1.880 -1.085 0.658) 2.268 7.225 ( -2.058 -1.188 -0.702) 2.478 ======================= Grid point 75 (13/20) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 7.370 4.255 3.082) 9.051 0.458 ( 4.638 2.678 10.234) 11.551 0.527 ( 5.768 3.330 -4.403) 7.984 0.631 ( 6.853 3.957 1.795) 8.114 0.653 ( 3.327 1.921 -9.376) 10.132 0.671 ( 6.016 3.473 -1.961) 7.218 0.746 ( 3.162 1.826 6.178) 7.176 0.809 ( 11.966 6.909 0.697) 13.835 0.819 ( 8.137 4.698 -0.148) 9.397 0.867 ( 2.020 1.166 -6.665) 7.061 0.925 ( 9.349 5.397 2.729) 11.134 0.991 ( 5.521 3.187 -4.186) 7.626 1.194 ( -0.031 -0.018 6.762) 6.762 1.301 ( 1.682 0.971 3.544) 4.041 1.308 ( -0.645 -0.372 -5.104) 5.158 1.366 ( 0.352 0.203 -2.852) 2.881 1.409 ( 1.302 0.752 1.552) 2.161 1.441 ( 1.197 0.691 -2.020) 2.448 1.452 ( 2.438 1.408 2.486) 3.756 1.507 ( 2.880 1.663 -3.775) 5.031 1.564 ( 0.969 0.559 1.780) 2.103 1.582 ( 1.093 0.631 1.211) 1.749 1.602 ( 1.287 0.743 -0.670) 1.630 1.632 ( 0.613 0.354 -5.348) 5.394 1.764 ( 0.042 0.024 0.585) 0.587 1.770 ( -0.313 -0.181 3.156) 3.176 1.770 ( 0.456 0.263 -0.238) 0.577 1.817 ( 1.279 0.738 0.562) 1.580 1.825 ( 1.215 0.702 -0.069) 1.405 1.840 ( -1.265 -0.730 -3.865) 4.131 1.926 ( 0.352 0.203 3.708) 3.730 1.946 ( 0.784 0.453 1.776) 1.993 1.959 ( 3.266 1.886 1.260) 3.977 1.973 ( 2.771 1.600 -0.013) 3.200 2.010 ( 1.294 0.747 4.937) 5.158 2.107 ( 0.999 0.577 -4.793) 4.930 2.586 ( -1.091 -0.630 1.487) 1.949 2.620 ( -0.795 -0.459 -1.865) 2.078 2.647 ( -0.473 -0.273 -0.365) 0.657 2.654 ( -0.308 -0.178 -0.855) 0.926 2.700 ( -0.044 -0.025 0.229) 0.235 2.708 ( -1.883 -1.087 -0.590) 2.253 2.872 ( 1.326 0.766 0.398) 1.582 2.878 ( 1.660 0.958 -0.221) 1.929 2.972 ( -0.824 -0.476 1.341) 1.644 2.998 ( -1.241 -0.716 -1.181) 1.857 3.018 ( 0.430 0.248 1.075) 1.184 3.039 ( 0.108 0.063 -1.090) 1.097 3.228 ( -1.725 -0.996 0.103) 1.995 3.230 ( -1.847 -1.066 -0.156) 2.139 3.276 ( 0.120 0.069 0.313) 0.342 3.283 ( 0.125 0.072 -0.377) 0.404 3.425 ( -0.681 -0.393 0.365) 0.867 3.432 ( -0.637 -0.368 -0.337) 0.809 3.454 ( -0.686 -0.396 0.830) 1.148 3.464 ( 0.017 0.010 -0.183) 0.184 3.497 ( -1.385 -0.800 0.289) 1.626 3.502 ( -0.403 -0.232 -0.239) 0.523 3.727 ( -1.948 -1.125 0.892) 2.420 3.745 ( -2.208 -1.275 -0.958) 2.723 4.855 ( -0.080 -0.046 0.239) 0.256 4.860 ( -0.105 -0.061 -0.238) 0.267 4.880 ( 0.671 0.387 0.518) 0.932 4.888 ( 0.700 0.404 -0.271) 0.852 5.143 ( -1.297 -0.749 0.389) 1.548 5.149 ( -1.452 -0.838 -0.226) 1.691 5.599 ( 0.026 0.015 0.447) 0.448 5.609 ( 0.037 0.021 -0.465) 0.466 5.652 ( 1.956 1.129 0.576) 2.331 5.666 ( 2.140 1.236 -0.771) 2.589 6.236 ( -1.654 -0.955 0.226) 1.924 6.241 ( -1.742 -1.006 -0.290) 2.032 6.415 ( -1.594 -0.920 1.491) 2.369 6.418 ( -0.899 -0.519 1.746) 2.031 6.443 ( -2.187 -1.263 -1.126) 2.765 6.456 ( -1.234 -0.713 -1.956) 2.420 6.503 ( -0.722 -0.417 3.283) 3.388 6.572 ( -0.609 -0.351 -3.559) 3.627 6.814 ( -0.709 -0.410 1.419) 1.638 6.841 ( -1.051 -0.607 -1.191) 1.700 6.900 ( 1.264 0.730 3.062) 3.392 6.958 ( 0.498 0.287 -2.771) 2.830 7.158 ( -2.526 -1.458 0.473) 2.954 7.169 ( -2.602 -1.502 -0.550) 3.055 ======================= Grid point 76 (14/20) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 3.597 2.077 6.506) 7.719 0.592 ( 4.507 2.602 1.933) 5.551 0.637 ( 3.665 2.116 -2.762) 5.054 0.692 ( 0.784 0.452 -7.265) 7.321 0.746 ( 3.118 1.800 2.143) 4.190 0.777 ( 3.279 1.893 -1.058) 3.931 0.817 ( 2.680 1.548 3.528) 4.693 0.908 ( 1.405 0.811 -5.681) 5.908 0.961 ( 5.159 2.978 3.082) 6.707 1.029 ( 5.066 2.925 -3.658) 6.899 1.112 ( 5.572 3.217 1.175) 6.540 1.118 ( 6.563 3.789 0.775) 7.618 1.190 ( -0.242 -0.140 5.911) 5.918 1.297 ( -0.374 -0.216 -5.451) 5.468 1.327 ( 0.827 0.478 1.063) 1.429 1.363 ( -0.550 -0.318 -2.397) 2.480 1.445 ( 1.636 0.945 2.085) 2.814 1.467 ( 0.909 0.525 -0.325) 1.098 1.494 ( 1.025 0.592 4.013) 4.184 1.558 ( 1.769 1.021 -1.904) 2.793 1.591 ( 0.877 0.506 0.125) 1.020 1.608 ( 1.040 0.601 1.058) 1.601 1.624 ( 0.578 0.334 -0.366) 0.761 1.638 ( 0.196 0.113 -3.987) 3.994 1.767 ( 0.091 0.052 0.955) 0.961 1.768 ( 0.290 0.167 0.732) 0.805 1.784 ( 0.681 0.393 -0.807) 1.127 1.810 ( -1.296 -0.748 -3.032) 3.381 1.850 ( 1.417 0.818 -0.240) 1.654 1.858 ( 1.556 0.898 -0.631) 1.904 1.917 ( -0.592 -0.342 3.084) 3.158 1.958 ( -0.203 -0.117 -0.792) 0.826 2.025 ( 2.323 1.341 1.027) 2.873 2.030 ( 0.697 0.403 6.573) 6.622 2.033 ( 2.236 1.291 0.271) 2.596 2.135 ( 1.052 0.607 -4.256) 4.426 2.562 ( -0.913 -0.527 1.667) 1.973 2.601 ( -0.793 -0.458 -2.161) 2.346 2.615 ( -1.508 -0.871 -0.380) 1.783 2.623 ( -1.426 -0.823 -1.192) 2.033 2.708 ( 1.070 0.618 1.224) 1.739 2.725 ( 1.011 0.584 -0.501) 1.270 2.890 ( 0.189 0.109 1.368) 1.385 2.912 ( 1.085 0.627 -0.801) 1.487 2.965 ( 0.326 0.188 0.374) 0.531 2.974 ( -0.558 -0.322 -0.563) 0.856 3.025 ( 0.234 0.135 0.590) 0.649 3.040 ( -0.074 -0.042 -0.829) 0.834 3.188 ( -1.608 -0.928 0.035) 1.857 3.189 ( -1.558 -0.900 -0.070) 1.800 3.279 ( 0.101 0.058 0.322) 0.342 3.286 ( 0.086 0.050 -0.356) 0.370 3.412 ( -0.449 -0.259 0.349) 0.625 3.419 ( -0.505 -0.291 -0.327) 0.668 3.425 ( -1.265 -0.730 0.958) 1.747 3.441 ( -1.450 -0.837 -0.528) 1.755 3.490 ( 0.359 0.207 0.846) 0.942 3.508 ( 0.456 0.263 -0.863) 1.011 3.687 ( -1.343 -0.775 0.566) 1.651 3.699 ( -1.651 -0.953 -0.622) 2.005 4.853 ( -0.042 -0.024 0.197) 0.203 4.857 ( -0.089 -0.051 -0.195) 0.220 4.894 ( 0.525 0.303 0.410) 0.732 4.901 ( 0.452 0.261 -0.275) 0.590 5.117 ( -0.891 -0.514 0.139) 1.038 5.119 ( -1.027 -0.593 -0.108) 1.191 5.600 ( 0.042 0.024 0.428) 0.431 5.609 ( 0.006 0.003 -0.446) 0.446 5.694 ( 1.517 0.876 0.724) 1.895 5.711 ( 1.593 0.920 -0.905) 2.050 6.203 ( -1.136 -0.656 0.118) 1.317 6.206 ( -1.229 -0.710 -0.180) 1.431 6.379 ( -1.365 -0.788 0.951) 1.841 6.396 ( -1.686 -0.973 -0.712) 2.073 6.401 ( -0.565 -0.326 1.375) 1.522 6.430 ( -0.948 -0.547 -1.467) 1.830 6.496 ( -0.073 -0.042 3.218) 3.219 6.566 ( -0.013 -0.007 -3.797) 3.797 6.801 ( -0.421 -0.243 0.916) 1.037 6.818 ( -0.835 -0.482 -0.806) 1.257 6.917 ( 0.276 0.160 2.351) 2.373 6.958 ( -0.400 -0.231 -1.722) 1.782 7.110 ( -1.553 -0.897 0.527) 1.869 7.121 ( -1.404 -0.811 -0.617) 1.735 ======================= Grid point 77 (15/20) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 4.550) 4.550 0.646 ( 0.000 0.000 1.525) 1.525 0.680 ( 0.000 0.000 -2.122) 2.122 0.699 ( 0.000 0.000 -5.200) 5.200 0.779 ( 0.000 0.000 2.600) 2.600 0.815 ( 0.000 0.000 -1.315) 1.315 0.849 ( 0.000 0.000 2.624) 2.624 0.925 ( 0.000 0.000 -5.109) 5.109 1.030 ( 0.000 0.000 2.223) 2.223 1.067 ( 0.000 0.000 -1.298) 1.298 1.187 ( 0.000 0.000 5.650) 5.650 1.191 ( 0.000 0.000 0.565) 0.565 1.194 ( 0.000 0.000 0.165) 0.165 1.292 ( 0.000 0.000 -5.641) 5.641 1.340 ( 0.000 0.000 -0.367) 0.367 1.351 ( 0.000 0.000 -1.784) 1.784 1.467 ( 0.000 0.000 2.146) 2.146 1.477 ( 0.000 0.000 0.677) 0.677 1.503 ( 0.000 0.000 4.196) 4.196 1.583 ( -0.000 -0.000 -4.130) 4.130 1.595 ( 0.000 0.000 2.166) 2.166 1.621 ( 0.000 0.000 0.593) 0.593 1.630 ( 0.000 0.000 -0.074) 0.074 1.642 ( 0.000 0.000 -2.696) 2.696 1.770 ( 0.000 0.000 -0.319) 0.319 1.772 ( 0.000 0.000 0.629) 0.629 1.792 ( 0.000 0.000 -2.283) 2.283 1.793 ( 0.000 0.000 -1.174) 1.174 1.870 ( 0.000 0.000 0.077) 0.077 1.877 ( 0.000 0.000 -0.133) 0.133 1.913 ( 0.000 0.000 1.851) 1.851 1.947 ( 0.000 0.000 -1.644) 1.644 2.040 ( 0.000 0.000 6.909) 6.909 2.053 ( 0.000 0.000 0.989) 0.989 2.060 ( 0.000 0.000 0.320) 0.320 2.147 ( 0.000 0.000 -4.268) 4.268 2.551 ( 0.000 0.000 1.689) 1.689 2.591 ( 0.000 0.000 -2.252) 2.252 2.596 ( 0.000 0.000 0.106) 0.106 2.608 ( 0.000 0.000 -1.040) 1.040 2.722 ( 0.000 0.000 1.057) 1.057 2.737 ( 0.000 0.000 -0.468) 0.468 2.890 ( 0.000 0.000 1.799) 1.799 2.922 ( 0.000 0.000 -1.424) 1.424 2.972 ( 0.000 0.000 0.112) 0.112 2.974 ( 0.000 0.000 -0.090) 0.090 3.028 ( 0.000 0.000 0.325) 0.325 3.038 ( 0.000 0.000 -0.677) 0.677 3.167 ( 0.000 0.000 0.092) 0.092 3.169 ( 0.000 0.000 -0.118) 0.118 3.280 ( 0.000 0.000 0.314) 0.314 3.287 ( 0.000 0.000 -0.337) 0.337 3.406 ( 0.000 0.000 0.299) 0.299 3.410 ( 0.000 0.000 0.812) 0.812 3.412 ( 0.000 0.000 -0.280) 0.280 3.422 ( 0.000 0.000 -0.343) 0.343 3.495 ( 0.000 0.000 0.813) 0.813 3.514 ( 0.000 0.000 -0.955) 0.955 3.672 ( 0.000 0.000 0.355) 0.355 3.679 ( 0.000 0.000 -0.391) 0.391 4.853 ( 0.000 0.000 0.163) 0.163 4.856 ( 0.000 0.000 -0.161) 0.161 4.901 ( 0.000 0.000 0.332) 0.332 4.906 ( 0.000 0.000 -0.244) 0.244 5.106 ( -0.000 -0.000 0.041) 0.041 5.107 ( 0.000 0.000 -0.031) 0.031 5.601 ( 0.000 0.000 0.400) 0.400 5.609 ( 0.000 0.000 -0.418) 0.418 5.713 ( 0.000 0.000 0.765) 0.765 5.730 ( 0.000 0.000 -0.939) 0.939 6.189 ( 0.000 0.000 0.055) 0.055 6.191 ( 0.000 0.000 -0.118) 0.118 6.362 ( 0.000 0.000 0.741) 0.741 6.376 ( 0.000 0.000 -0.563) 0.563 6.395 ( 0.000 0.000 1.142) 1.142 6.418 ( 0.000 0.000 -1.182) 1.182 6.495 ( 0.000 0.000 3.272) 3.272 6.567 ( 0.000 0.000 -3.818) 3.818 6.796 ( 0.000 0.000 0.586) 0.586 6.808 ( 0.000 0.000 -0.529) 0.529 6.918 ( 0.000 0.000 1.943) 1.943 6.951 ( 0.000 0.000 -1.314) 1.314 7.092 ( 0.000 0.000 0.648) 0.648 7.106 ( 0.000 0.000 -0.716) 0.716 ======================= Grid point 83 (16/20) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 2.669 4.622 10.486) 11.766 0.427 ( 5.277 9.140 3.353) 11.074 0.512 ( 4.189 7.255 -4.574) 9.545 0.584 ( 4.412 7.642 2.153) 9.083 0.624 ( 3.004 5.204 -8.113) 10.096 0.631 ( 3.813 6.604 -2.250) 7.950 0.718 ( 6.711 11.624 3.097) 13.775 0.735 ( 2.930 5.075 5.569) 8.084 0.774 ( 3.267 5.659 -3.428) 7.379 0.852 ( 2.549 4.415 -2.217) 5.559 0.872 ( 3.728 6.458 -0.818) 7.502 0.954 ( 3.100 5.370 -5.226) 8.109 1.202 ( 0.425 0.736 6.825) 6.878 1.276 ( 0.442 0.765 3.740) 3.843 1.323 ( 0.095 0.164 -4.608) 4.612 1.355 ( 0.168 0.291 -2.666) 2.687 1.409 ( 0.685 1.187 1.407) 1.964 1.429 ( 1.300 2.252 1.473) 2.989 1.445 ( 0.983 1.703 -2.094) 2.873 1.482 ( 1.664 2.881 -4.422) 5.534 1.553 ( 0.083 0.144 1.835) 1.842 1.577 ( 0.509 0.881 0.423) 1.102 1.600 ( 1.191 2.063 -0.141) 2.387 1.632 ( 0.792 1.373 -5.026) 5.270 1.761 ( -0.241 -0.418 1.145) 1.242 1.767 ( 0.204 0.354 -0.177) 0.446 1.772 ( 0.112 0.193 2.293) 2.304 1.815 ( 0.540 0.936 0.172) 1.094 1.817 ( 0.364 0.630 0.521) 0.895 1.836 ( -0.884 -1.532 -1.677) 2.438 1.925 ( 1.045 1.811 3.575) 4.142 1.938 ( 1.671 2.894 1.166) 3.539 1.952 ( 1.483 2.569 1.028) 3.140 1.968 ( 0.512 0.886 1.101) 1.503 1.992 ( 1.225 2.122 3.762) 4.489 2.093 ( -0.399 -0.692 -4.996) 5.059 2.598 ( -0.406 -0.704 1.085) 1.355 2.615 ( -0.509 -0.881 -0.476) 1.123 2.652 ( -0.188 -0.326 -0.879) 0.957 2.657 ( 0.745 1.290 -1.013) 1.801 2.699 ( -0.494 -0.856 0.978) 1.391 2.725 ( -2.020 -3.499 -1.575) 4.337 2.865 ( 0.933 1.616 0.189) 1.876 2.868 ( 0.885 1.533 -0.123) 1.774 2.980 ( -0.412 -0.714 1.521) 1.730 3.004 ( -0.370 -0.641 -0.146) 0.755 3.017 ( 0.001 0.002 -0.060) 0.060 3.034 ( -0.083 -0.144 -1.032) 1.045 3.240 ( -0.821 -1.422 0.133) 1.647 3.243 ( -0.888 -1.538 -0.187) 1.786 3.274 ( -0.040 -0.069 0.295) 0.306 3.281 ( -0.038 -0.065 -0.375) 0.382 3.433 ( -0.301 -0.521 0.093) 0.609 3.433 ( -0.393 -0.681 0.079) 0.790 3.456 ( -0.020 -0.034 0.635) 0.636 3.465 ( 0.331 0.573 -0.312) 0.732 3.503 ( -0.691 -1.196 0.354) 1.426 3.507 ( -1.067 -1.848 -0.001) 2.134 3.738 ( -1.123 -1.945 0.972) 2.447 3.758 ( -1.251 -2.166 -1.031) 2.706 4.856 ( 0.002 0.004 0.217) 0.217 4.860 ( -0.030 -0.051 -0.166) 0.176 4.876 ( 0.344 0.595 0.447) 0.820 4.882 ( 0.368 0.637 -0.234) 0.772 5.150 ( -0.769 -1.331 0.477) 1.610 5.157 ( -0.836 -1.448 -0.238) 1.688 5.604 ( 0.183 0.316 0.326) 0.490 5.609 ( 0.134 0.232 -0.197) 0.333 5.640 ( 0.967 1.675 0.243) 1.949 5.648 ( 1.001 1.734 -0.579) 2.085 6.246 ( -0.954 -1.653 0.251) 1.925 6.251 ( -0.997 -1.727 -0.314) 2.019 6.421 ( -0.901 -1.561 1.566) 2.388 6.425 ( -0.514 -0.890 1.644) 1.938 6.458 ( -0.996 -1.725 -1.378) 2.422 6.467 ( -0.469 -0.812 -1.836) 2.061 6.506 ( -0.815 -1.411 3.517) 3.876 6.574 ( -0.687 -1.190 -3.357) 3.628 6.822 ( -0.243 -0.421 1.392) 1.475 6.845 ( -0.554 -0.959 -0.602) 1.261 6.893 ( 0.877 1.518 2.652) 3.179 6.953 ( 0.473 0.819 -3.152) 3.291 7.173 ( -1.506 -2.608 0.484) 3.050 7.183 ( -1.627 -2.818 -0.536) 3.298 ======================= Grid point 84 (17/20) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 3.333 3.854 7.205) 8.825 0.595 ( 3.501 8.789 1.721) 9.616 0.645 ( 2.265 7.678 -2.763) 8.469 0.683 ( 1.280 1.400 -7.596) 7.829 0.724 ( 3.649 5.222 1.355) 6.513 0.753 ( 3.373 4.592 -1.400) 5.868 0.805 ( 2.095 3.776 4.744) 6.415 0.891 ( 2.580 2.334 -1.424) 3.759 0.923 ( 3.718 5.027 -1.821) 6.513 0.956 ( 7.566 6.445 -1.902) 10.120 1.039 ( 6.388 5.248 1.487) 8.400 1.062 ( 3.883 3.682 -1.405) 5.532 1.210 ( -0.795 1.415 5.253) 5.498 1.285 ( 1.039 -1.080 -0.296) 1.528 1.326 ( -0.251 0.622 -1.808) 1.928 1.359 ( 0.159 -0.689 -2.253) 2.361 1.436 ( 0.995 1.598 2.066) 2.795 1.469 ( 0.439 1.890 -0.762) 2.084 1.486 ( 1.469 2.141 2.436) 3.560 1.534 ( 1.887 0.967 -2.268) 3.104 1.570 ( 1.389 0.443 0.491) 1.538 1.594 ( 0.681 0.245 -0.295) 0.782 1.637 ( 0.414 2.258 -0.320) 2.318 1.652 ( -0.123 1.622 -3.301) 3.680 1.755 ( 0.212 -0.391 0.835) 0.946 1.776 ( 0.367 0.524 -0.491) 0.806 1.780 ( 0.116 0.785 0.898) 1.198 1.809 ( -0.093 -1.488 -1.512) 2.124 1.837 ( 1.035 0.941 -0.303) 1.431 1.842 ( 1.228 0.954 -0.578) 1.659 1.939 ( -1.590 0.794 3.472) 3.901 1.966 ( 0.524 1.046 1.501) 1.903 2.002 ( 1.493 0.553 2.201) 2.716 2.012 ( 1.999 2.090 2.289) 3.688 2.022 ( 0.506 1.971 0.502) 2.096 2.096 ( 2.162 -1.701 -4.278) 5.086 2.577 ( -1.225 -0.353 0.875) 1.546 2.597 ( -0.228 -1.537 -1.232) 1.984 2.630 ( -1.152 -1.013 -0.204) 1.548 2.644 ( -1.705 -1.330 -1.260) 2.503 2.700 ( 0.488 0.817 0.684) 1.172 2.710 ( 1.306 0.662 -0.429) 1.525 2.895 ( 0.409 1.486 0.613) 1.658 2.903 ( 1.252 1.472 -0.249) 1.949 2.969 ( -0.320 0.230 0.954) 1.032 2.988 ( -0.862 -0.166 -0.822) 1.202 3.018 ( 0.169 -0.204 0.449) 0.522 3.032 ( 0.324 -0.843 -0.791) 1.201 3.208 ( -1.443 -0.876 0.026) 1.688 3.209 ( -1.508 -0.975 -0.064) 1.797 3.272 ( 0.189 -0.586 0.313) 0.691 3.278 ( 0.190 -0.600 -0.361) 0.726 3.417 ( -0.565 -0.546 0.363) 0.866 3.423 ( -0.372 -0.385 -0.173) 0.563 3.441 ( -1.144 -0.755 0.996) 1.695 3.458 ( -1.458 -0.915 -0.667) 1.846 3.483 ( 0.288 -0.222 0.658) 0.751 3.497 ( 0.629 -0.301 -0.659) 0.959 3.698 ( -1.279 -1.656 0.691) 2.204 3.713 ( -1.522 -1.927 -0.750) 2.568 4.857 ( -0.109 0.243 0.180) 0.321 4.860 ( -0.066 0.127 -0.149) 0.207 4.887 ( 0.472 0.305 0.388) 0.683 4.894 ( 0.484 0.163 -0.248) 0.568 5.124 ( -0.839 -1.049 0.215) 1.360 5.128 ( -0.961 -1.181 -0.159) 1.531 5.608 ( -0.280 0.844 0.355) 0.957 5.615 ( -0.035 0.616 -0.302) 0.687 5.674 ( 1.432 0.953 0.495) 1.790 5.687 ( 1.791 0.835 -0.747) 2.113 6.212 ( -1.079 -1.354 0.161) 1.739 6.216 ( -1.156 -1.441 -0.217) 1.860 6.388 ( -1.021 -1.455 1.113) 2.097 6.404 ( -0.749 -1.055 0.043) 1.295 6.421 ( -1.581 -0.704 0.498) 1.801 6.447 ( -1.193 -0.339 -1.574) 2.004 6.489 ( 0.043 -0.957 3.244) 3.383 6.559 ( 0.040 -0.886 -3.768) 3.871 6.814 ( -0.665 0.519 0.926) 1.253 6.828 ( -0.450 -0.415 -0.322) 0.691 6.916 ( 0.351 0.690 2.195) 2.328 6.960 ( -0.123 -0.205 -2.088) 2.102 7.120 ( -1.575 -2.346 0.361) 2.849 7.127 ( -1.470 -2.556 -0.408) 2.977 ======================= Grid point 85 (18/20) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 1.458 2.415 4.076) 4.957 0.688 ( 0.390 1.179 -4.334) 4.508 0.710 ( -1.353 7.259 0.669) 7.414 0.734 ( -0.834 6.086 -1.434) 6.308 0.793 ( 0.081 2.691 1.917) 3.305 0.820 ( 0.604 2.167 -1.098) 2.503 0.864 ( 0.273 3.219 2.359) 4.000 0.926 ( 0.505 0.845 -3.435) 3.573 1.031 ( 2.333 3.996 1.342) 4.818 1.071 ( 0.875 1.804 -2.068) 2.880 1.146 ( 3.939 -0.410 1.091) 4.108 1.155 ( 3.707 -0.456 0.335) 3.750 1.208 ( -1.072 1.664 4.569) 4.979 1.294 ( 0.583 0.006 -4.141) 4.182 1.327 ( 0.543 -0.592 -0.498) 0.945 1.344 ( -0.297 -1.509 -1.674) 2.273 1.468 ( 0.739 1.441 1.856) 2.463 1.484 ( -0.529 1.108 0.353) 1.278 1.515 ( -0.130 1.518 3.311) 3.645 1.568 ( 1.437 -0.072 -1.875) 2.364 1.588 ( 0.403 -0.320 0.592) 0.784 1.608 ( 1.039 -0.451 -0.405) 1.202 1.654 ( -0.866 2.064 -0.230) 2.251 1.662 ( -0.697 1.756 -1.808) 2.615 1.759 ( 0.442 -0.337 0.156) 0.577 1.782 ( -0.300 0.553 0.935) 1.127 1.784 ( 0.030 -0.280 -1.969) 1.989 1.808 ( 0.183 0.808 -1.410) 1.635 1.865 ( 0.955 0.821 0.001) 1.260 1.872 ( 0.819 0.670 -0.330) 1.109 1.919 ( -0.722 0.415 2.057) 2.219 1.956 ( -1.776 -0.215 -1.684) 2.457 2.013 ( 1.638 -1.890 5.792) 6.309 2.055 ( 0.785 1.197 1.201) 1.868 2.056 ( 0.814 0.885 0.304) 1.240 2.116 ( 2.073 -2.374 -3.744) 4.894 2.557 ( -0.688 -0.083 0.773) 1.038 2.581 ( 0.071 -1.168 -1.720) 2.081 2.604 ( -0.917 -0.083 0.513) 1.054 2.618 ( -0.649 0.003 -0.626) 0.902 2.716 ( 0.587 0.064 1.098) 1.247 2.735 ( 0.557 0.597 -0.916) 1.227 2.903 ( -0.714 1.213 1.461) 2.028 2.928 ( 0.084 1.057 -1.055) 1.495 2.976 ( 0.058 0.723 0.154) 0.742 2.979 ( -0.284 0.750 -0.193) 0.825 3.018 ( 0.441 -0.881 0.325) 1.037 3.029 ( 0.455 -1.024 -0.699) 1.321 3.180 ( -1.177 0.252 0.034) 1.204 3.181 ( -1.103 0.203 -0.062) 1.123 3.270 ( 0.525 -1.040 0.302) 1.203 3.276 ( 0.518 -1.074 -0.332) 1.238 3.407 ( -0.064 -0.165 0.579) 0.606 3.415 ( -0.731 -0.363 0.214) 0.844 3.417 ( -0.377 0.233 0.134) 0.464 3.428 ( -0.929 -0.462 -0.330) 1.089 3.489 ( 0.429 -0.302 0.641) 0.829 3.505 ( 0.624 -0.534 -0.873) 1.199 3.670 ( -0.368 -0.871 0.378) 1.018 3.678 ( -0.543 -1.104 -0.411) 1.297 4.857 ( -0.215 0.434 0.148) 0.507 4.860 ( -0.202 0.364 -0.138) 0.439 4.896 ( 0.385 -0.197 0.297) 0.524 4.901 ( 0.403 -0.315 -0.214) 0.555 5.106 ( -0.282 -0.542 0.062) 0.615 5.107 ( -0.350 -0.598 -0.050) 0.695 5.611 ( -0.510 1.049 0.379) 1.226 5.619 ( -0.446 0.967 -0.386) 1.133 5.700 ( 1.060 -0.317 0.698) 1.308 5.716 ( 1.190 -0.381 -0.874) 1.525 6.189 ( -0.353 -0.688 0.068) 0.776 6.191 ( -0.399 -0.746 -0.120) 0.854 6.366 ( -0.439 -0.283 0.809) 0.963 6.381 ( -0.758 -0.455 -0.583) 1.059 6.401 ( -0.560 0.314 1.102) 1.275 6.426 ( -0.865 -0.035 -1.226) 1.501 6.484 ( 0.514 -1.014 3.227) 3.422 6.555 ( 0.537 -1.047 -3.812) 3.989 6.810 ( -0.765 1.016 0.931) 1.576 6.824 ( -0.692 1.313 -0.538) 1.579 6.919 ( -0.150 -0.012 1.693) 1.700 6.950 ( -0.220 -0.606 -1.352) 1.498 7.084 ( -0.152 -1.607 0.436) 1.672 7.094 ( 0.140 -1.898 -0.497) 1.967 ======================= Grid point 92 (19/20) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 2.077 3.597 3.808) 5.635 0.687 ( 0.171 0.295 -5.143) 5.154 0.768 ( 3.806 6.591 1.175) 7.701 0.783 ( 2.948 5.106 -0.010) 5.896 0.823 ( 2.523 4.370 0.430) 5.064 0.830 ( 1.538 2.663 -0.465) 3.110 0.886 ( 2.698 4.673 1.695) 5.656 0.926 ( 0.832 1.441 -1.651) 2.344 1.024 ( 2.691 4.660 0.355) 5.393 1.055 ( 2.166 3.752 -2.058) 4.796 1.107 ( 0.848 1.468 1.303) 2.138 1.114 ( 0.654 1.132 0.144) 1.316 1.237 ( 0.623 1.080 2.226) 2.551 1.270 ( -0.013 -0.023 0.162) 0.165 1.324 ( -0.425 -0.736 -2.159) 2.320 1.339 ( -0.895 -1.550 -1.629) 2.420 1.470 ( 1.125 1.948 2.218) 3.159 1.505 ( 0.785 1.360 -0.817) 1.771 1.527 ( 0.931 1.613 2.217) 2.896 1.545 ( 0.225 0.390 -0.495) 0.669 1.582 ( 0.316 0.548 0.410) 0.754 1.593 ( -0.053 -0.091 -0.654) 0.662 1.674 ( 0.781 1.353 -0.562) 1.660 1.681 ( 0.581 1.007 -1.793) 2.137 1.753 ( 0.100 0.173 0.577) 0.610 1.781 ( -0.116 -0.201 -1.324) 1.345 1.794 ( 0.133 0.230 0.341) 0.432 1.801 ( 0.501 0.868 -0.672) 1.207 1.860 ( 0.634 1.098 -0.207) 1.284 1.867 ( 1.376 2.384 -0.646) 2.827 1.944 ( -0.574 -0.994 3.745) 3.917 1.965 ( -0.161 -0.279 4.247) 4.260 2.001 ( -0.340 -0.590 -1.972) 2.086 2.041 ( -0.616 -1.066 -2.136) 2.465 2.061 ( 0.370 0.640 -0.442) 0.861 2.063 ( 0.804 1.392 0.443) 1.668 2.569 ( -0.582 -1.007 -0.803) 1.413 2.569 ( -0.388 -0.672 -0.704) 1.048 2.617 ( -0.180 -0.312 0.598) 0.698 2.621 ( -0.457 -0.791 0.459) 1.022 2.710 ( 0.151 0.261 0.989) 1.034 2.733 ( 0.705 1.221 -1.383) 1.975 2.924 ( 0.694 1.202 0.674) 1.543 2.930 ( 0.768 1.331 -0.105) 1.540 2.979 ( 0.365 0.633 0.498) 0.884 2.991 ( 0.222 0.384 -0.528) 0.690 3.009 ( -0.636 -1.102 -0.180) 1.285 3.011 ( -0.339 -0.588 -0.420) 0.799 3.197 ( -0.128 -0.221 0.029) 0.257 3.197 ( -0.094 -0.163 -0.054) 0.195 3.255 ( -0.592 -1.025 0.301) 1.221 3.261 ( -0.606 -1.050 -0.338) 1.259 3.407 ( -0.189 -0.327 0.719) 0.812 3.418 ( -0.119 -0.207 -0.436) 0.497 3.427 ( -0.392 -0.679 0.660) 1.025 3.435 ( -0.595 -1.031 -0.014) 1.190 3.484 ( 0.026 0.045 0.071) 0.088 3.492 ( -0.080 -0.139 -0.617) 0.637 3.669 ( -0.664 -1.150 0.402) 1.388 3.677 ( -0.864 -1.496 -0.431) 1.781 4.864 ( 0.262 0.454 0.070) 0.529 4.865 ( 0.208 0.361 -0.021) 0.417 4.890 ( -0.045 -0.078 0.180) 0.201 4.893 ( -0.123 -0.212 -0.135) 0.280 5.106 ( -0.432 -0.748 0.081) 0.868 5.107 ( -0.485 -0.841 -0.068) 0.973 5.628 ( 0.533 0.924 0.141) 1.076 5.630 ( 0.484 0.838 -0.040) 0.968 5.685 ( 0.076 0.132 0.471) 0.496 5.698 ( 0.165 0.286 -0.746) 0.816 6.188 ( -0.543 -0.940 0.081) 1.089 6.190 ( -0.595 -1.031 -0.121) 1.196 6.368 ( -0.244 -0.423 0.905) 1.028 6.386 ( -0.410 -0.710 -0.839) 1.173 6.412 ( -0.148 -0.256 1.209) 1.245 6.437 ( -0.443 -0.767 -1.247) 1.530 6.471 ( -0.418 -0.724 3.263) 3.368 6.542 ( -0.430 -0.745 -3.840) 3.935 6.826 ( 0.213 0.369 1.181) 1.255 6.838 ( 0.917 1.588 -0.120) 1.838 6.923 ( -0.014 -0.024 1.001) 1.001 6.947 ( -0.625 -1.083 -1.332) 1.827 7.076 ( -1.079 -1.869 0.177) 2.166 7.079 ( -1.168 -2.024 -0.185) 2.344 ======================= Grid point 93 (20/20) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.45e-05 7.45e-05 7.45e-05 7.45e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -1.080 1.870 1.233) 2.487 0.682 ( 0.478 -0.829 -2.659) 2.826 0.835 ( -1.280 2.217 2.308) 3.447 0.837 ( -1.167 2.022 0.627) 2.417 0.850 ( -0.516 0.893 -0.638) 1.213 0.868 ( -3.308 5.729 -0.746) 6.657 0.945 ( -1.084 1.877 -0.156) 2.174 0.950 ( -3.173 5.496 -0.557) 6.371 1.087 ( 1.749 -3.029 0.798) 3.588 1.098 ( 1.734 -3.003 0.346) 3.484 1.104 ( -0.158 0.274 0.153) 0.351 1.111 ( -0.472 0.818 0.040) 0.945 1.245 ( -1.224 2.119 1.867) 3.078 1.293 ( 0.397 -0.687 -2.171) 2.312 1.300 ( 1.022 -1.770 -0.401) 2.083 1.313 ( 0.590 -1.023 -2.485) 2.751 1.503 ( -0.806 1.397 0.330) 1.646 1.506 ( -0.842 1.459 0.876) 1.898 1.542 ( -0.535 0.927 2.051) 2.313 1.553 ( 0.789 -1.366 -0.186) 1.588 1.585 ( -0.030 0.051 0.947) 0.949 1.594 ( 0.419 -0.725 0.063) 0.840 1.688 ( -0.579 1.003 -0.907) 1.471 1.689 ( -0.477 0.825 -1.245) 1.568 1.757 ( -0.097 0.169 1.025) 1.043 1.784 ( 0.025 -0.043 0.981) 0.982 1.787 ( -0.086 0.150 -1.394) 1.404 1.815 ( 0.113 -0.195 -2.842) 2.851 1.883 ( -0.545 0.944 2.096) 2.362 1.897 ( -0.731 1.265 1.677) 2.225 1.946 ( -1.182 2.047 -1.020) 2.574 1.951 ( -0.489 0.847 -2.158) 2.369 1.966 ( 1.376 -2.383 3.948) 4.812 2.032 ( 2.245 -3.888 -2.834) 5.309 2.073 ( -0.301 0.522 0.974) 1.145 2.080 ( 0.185 -0.321 0.314) 0.486 2.556 ( -0.033 0.057 -0.588) 0.592 2.563 ( 0.345 -0.598 -1.250) 1.428 2.611 ( -0.307 0.532 1.106) 1.265 2.618 ( 0.079 -0.137 0.488) 0.513 2.713 ( 0.121 -0.210 1.553) 1.571 2.746 ( -0.207 0.358 -1.815) 1.861 2.935 ( -1.078 1.866 0.955) 2.357 2.951 ( -0.553 0.957 -0.775) 1.349 2.979 ( 0.530 -0.918 0.765) 1.307 2.994 ( -0.273 0.472 -0.409) 0.681 3.001 ( 0.158 -0.274 -0.018) 0.317 3.005 ( 0.642 -1.111 -0.694) 1.459 3.197 ( -0.715 1.238 0.011) 1.429 3.198 ( -0.736 1.276 -0.031) 1.473 3.242 ( 0.910 -1.575 0.276) 1.840 3.247 ( 0.898 -1.556 -0.308) 1.823 3.407 ( -0.005 0.009 0.677) 0.677 3.410 ( -0.010 0.017 0.383) 0.383 3.420 ( 0.134 -0.233 0.281) 0.389 3.426 ( -0.203 0.352 -0.419) 0.584 3.483 ( 0.055 -0.096 0.056) 0.124 3.491 ( 0.406 -0.703 -0.640) 1.034 3.658 ( 0.191 -0.331 0.161) 0.415 3.661 ( 0.319 -0.553 -0.167) 0.660 4.869 ( -0.408 0.706 0.102) 0.821 4.871 ( -0.387 0.671 -0.077) 0.779 4.887 ( 0.347 -0.601 0.162) 0.713 4.890 ( 0.418 -0.725 -0.120) 0.845 5.098 ( 0.130 -0.225 0.020) 0.261 5.098 ( 0.143 -0.248 -0.016) 0.287 5.637 ( -0.773 1.338 0.241) 1.564 5.642 ( -0.595 1.031 -0.230) 1.212 5.684 ( 0.593 -1.028 0.682) 1.369 5.700 ( 0.552 -0.955 -0.856) 1.396 6.179 ( 0.158 -0.274 0.022) 0.317 6.180 ( 0.189 -0.327 -0.055) 0.382 6.368 ( -0.179 0.310 0.627) 0.722 6.376 ( 0.074 -0.127 -0.067) 0.162 6.412 ( -0.357 0.619 0.308) 0.778 6.424 ( 0.083 -0.143 -0.810) 0.827 6.463 ( 0.484 -0.838 3.217) 3.360 6.534 ( 0.463 -0.803 -3.840) 3.950 6.832 ( -0.549 0.950 2.047) 2.322 6.863 ( -1.187 2.056 -1.114) 2.623 6.917 ( 0.040 -0.069 0.610) 0.615 6.931 ( 0.744 -1.288 -0.808) 1.693 7.056 ( 0.549 -0.952 0.127) 1.106 7.059 ( 0.721 -1.249 -0.139) 1.449 =================== 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 3/16128 10.0 11.484 11.484 14.789 -0.000 0.000 0.000 3/16128 20.0 3.043 3.043 3.946 -0.000 0.000 0.000 3/16128 30.0 1.653 1.653 2.105 -0.000 0.000 0.000 3/16128 40.0 1.138 1.138 1.435 -0.000 0.000 0.000 3/16128 50.0 0.873 0.873 1.097 -0.000 0.000 0.000 3/16128 60.0 0.713 0.713 0.893 -0.000 0.000 0.000 3/16128 70.0 0.605 0.605 0.758 -0.000 0.000 0.000 3/16128 80.0 0.527 0.527 0.661 -0.000 0.000 0.000 3/16128 90.0 0.468 0.468 0.587 -0.000 0.000 0.000 3/16128 100.0 0.421 0.421 0.530 -0.000 0.000 0.000 3/16128 110.0 0.383 0.383 0.483 -0.000 0.000 0.000 3/16128 120.0 0.352 0.352 0.444 -0.000 0.000 0.000 3/16128 130.0 0.326 0.326 0.411 -0.000 0.000 0.000 3/16128 140.0 0.303 0.303 0.383 -0.000 0.000 0.000 3/16128 150.0 0.284 0.284 0.359 -0.000 0.000 0.000 3/16128 160.0 0.266 0.266 0.337 -0.000 0.000 0.000 3/16128 170.0 0.251 0.251 0.318 -0.000 0.000 0.000 3/16128 180.0 0.238 0.238 0.302 -0.000 0.000 0.000 3/16128 190.0 0.226 0.226 0.286 -0.000 0.000 0.000 3/16128 200.0 0.215 0.215 0.273 -0.000 0.000 0.000 3/16128 210.0 0.205 0.205 0.260 -0.000 0.000 0.000 3/16128 220.0 0.196 0.196 0.249 -0.000 0.000 0.000 3/16128 230.0 0.188 0.188 0.238 -0.000 0.000 0.000 3/16128 240.0 0.180 0.180 0.229 -0.000 0.000 0.000 3/16128 250.0 0.173 0.173 0.220 -0.000 0.000 0.000 3/16128 260.0 0.166 0.166 0.212 -0.000 0.000 0.000 3/16128 270.0 0.160 0.160 0.204 -0.000 0.000 0.000 3/16128 280.0 0.155 0.155 0.197 -0.000 0.000 0.000 3/16128 290.0 0.150 0.150 0.191 -0.000 0.000 0.000 3/16128 300.0 0.145 0.145 0.185 -0.000 0.000 0.000 3/16128 310.0 0.140 0.140 0.179 -0.000 0.000 0.000 3/16128 320.0 0.136 0.136 0.173 -0.000 0.000 0.000 3/16128 330.0 0.132 0.132 0.168 -0.000 0.000 0.000 3/16128 340.0 0.128 0.128 0.163 -0.000 0.000 0.000 3/16128 350.0 0.125 0.125 0.159 -0.000 0.000 0.000 3/16128 360.0 0.121 0.121 0.155 -0.000 0.000 0.000 3/16128 370.0 0.118 0.118 0.150 -0.000 0.000 0.000 3/16128 380.0 0.115 0.115 0.147 -0.000 0.000 0.000 3/16128 390.0 0.112 0.112 0.143 -0.000 0.000 0.000 3/16128 400.0 0.109 0.109 0.139 -0.000 0.000 0.000 3/16128 410.0 0.107 0.107 0.136 -0.000 0.000 0.000 3/16128 420.0 0.104 0.104 0.133 -0.000 0.000 0.000 3/16128 430.0 0.102 0.102 0.130 -0.000 0.000 0.000 3/16128 440.0 0.100 0.100 0.127 -0.000 0.000 0.000 3/16128 450.0 0.097 0.097 0.124 -0.000 0.000 0.000 3/16128 460.0 0.095 0.095 0.122 -0.000 0.000 0.000 3/16128 470.0 0.093 0.093 0.119 -0.000 0.000 0.000 3/16128 480.0 0.091 0.091 0.117 -0.000 0.000 0.000 3/16128 490.0 0.090 0.090 0.114 -0.000 0.000 0.000 3/16128 500.0 0.088 0.088 0.112 -0.000 0.000 0.000 3/16128 510.0 0.086 0.086 0.110 -0.000 0.000 0.000 3/16128 520.0 0.085 0.085 0.108 -0.000 0.000 0.000 3/16128 530.0 0.083 0.083 0.106 -0.000 0.000 0.000 3/16128 540.0 0.081 0.081 0.104 -0.000 0.000 0.000 3/16128 550.0 0.080 0.080 0.102 -0.000 0.000 0.000 3/16128 560.0 0.079 0.079 0.100 -0.000 0.000 0.000 3/16128 570.0 0.077 0.077 0.099 -0.000 0.000 0.000 3/16128 580.0 0.076 0.076 0.097 -0.000 0.000 0.000 3/16128 590.0 0.075 0.075 0.095 -0.000 0.000 0.000 3/16128 600.0 0.073 0.073 0.094 -0.000 0.000 0.000 3/16128 610.0 0.072 0.072 0.092 -0.000 0.000 0.000 3/16128 620.0 0.071 0.071 0.091 -0.000 0.000 0.000 3/16128 630.0 0.070 0.070 0.089 -0.000 0.000 0.000 3/16128 640.0 0.069 0.069 0.088 -0.000 0.000 0.000 3/16128 650.0 0.068 0.068 0.087 -0.000 0.000 0.000 3/16128 660.0 0.067 0.067 0.085 -0.000 0.000 0.000 3/16128 670.0 0.066 0.066 0.084 -0.000 0.000 0.000 3/16128 680.0 0.065 0.065 0.083 -0.000 0.000 0.000 3/16128 690.0 0.064 0.064 0.082 -0.000 0.000 0.000 3/16128 700.0 0.063 0.063 0.080 -0.000 0.000 0.000 3/16128 710.0 0.062 0.062 0.079 -0.000 0.000 0.000 3/16128 720.0 0.061 0.061 0.078 -0.000 0.000 0.000 3/16128 730.0 0.060 0.060 0.077 -0.000 0.000 0.000 3/16128 740.0 0.060 0.060 0.076 -0.000 0.000 0.000 3/16128 750.0 0.059 0.059 0.075 -0.000 0.000 0.000 3/16128 760.0 0.058 0.058 0.074 -0.000 0.000 0.000 3/16128 770.0 0.057 0.057 0.073 -0.000 0.000 0.000 3/16128 780.0 0.057 0.057 0.072 -0.000 0.000 0.000 3/16128 790.0 0.056 0.056 0.071 -0.000 0.000 0.000 3/16128 800.0 0.055 0.055 0.071 -0.000 0.000 0.000 3/16128 810.0 0.055 0.055 0.070 -0.000 0.000 0.000 3/16128 820.0 0.054 0.054 0.069 -0.000 0.000 0.000 3/16128 830.0 0.053 0.053 0.068 -0.000 0.000 0.000 3/16128 840.0 0.053 0.053 0.067 -0.000 0.000 0.000 3/16128 850.0 0.052 0.052 0.066 -0.000 0.000 0.000 3/16128 860.0 0.051 0.051 0.066 -0.000 0.000 0.000 3/16128 870.0 0.051 0.051 0.065 -0.000 0.000 0.000 3/16128 880.0 0.050 0.050 0.064 -0.000 0.000 0.000 3/16128 890.0 0.050 0.050 0.063 -0.000 0.000 0.000 3/16128 900.0 0.049 0.049 0.063 -0.000 0.000 0.000 3/16128 910.0 0.049 0.049 0.062 -0.000 0.000 0.000 3/16128 920.0 0.048 0.048 0.061 -0.000 0.000 0.000 3/16128 930.0 0.048 0.048 0.061 -0.000 0.000 0.000 3/16128 940.0 0.047 0.047 0.060 -0.000 0.000 0.000 3/16128 950.0 0.047 0.047 0.059 -0.000 0.000 0.000 3/16128 960.0 0.046 0.046 0.059 -0.000 0.000 0.000 3/16128 970.0 0.046 0.046 0.058 -0.000 0.000 0.000 3/16128 980.0 0.045 0.045 0.058 -0.000 0.000 0.000 3/16128 990.0 0.045 0.045 0.057 -0.000 0.000 0.000 3/16128 1000.0 0.044 0.044 0.057 -0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:41:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|