----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:31:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.766435860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.766435860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.892961340000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *3 O 0.64052312872672 0.14052312872672 0.24852953046366 15.999 4 O 0.35947687127328 0.85947687127328 0.24852953046366 15.999 5 O 0.14052312872672 0.35947687127328 0.24852953046366 15.999 6 O 0.85947687127328 0.64052312872672 0.24852953046366 15.999 7 O 0.64052312872672 0.14052312872672 0.75147046953634 15.999 8 O 0.85947687127328 0.64052312872672 0.75147046953634 15.999 9 O 0.35947687127328 0.85947687127328 0.75147046953634 15.999 10 O 0.14052312872672 0.35947687127328 0.75147046953634 15.999 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *15 Pr 0.17264727207118 0.67264727207119 0.50000000000000 140.908 16 Pr 0.32735272792881 0.17264727207118 0.50000000000000 140.908 17 Pr 0.67264727207119 0.82735272792881 0.50000000000000 140.908 18 Pr 0.82735272792881 0.32735272792881 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.766435860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.766435860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.892961340000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 *3 O 0.64052312872672 0.14052312872672 0.24852953046366 15.999 > 3 4 O 0.35947687127328 0.85947687127328 0.24852953046366 15.999 > 4 5 O 0.14052312872672 0.35947687127328 0.24852953046366 15.999 > 5 6 O 0.85947687127328 0.64052312872672 0.24852953046366 15.999 > 6 7 O 0.64052312872672 0.14052312872672 0.75147046953634 15.999 > 7 8 O 0.85947687127328 0.64052312872672 0.75147046953634 15.999 > 8 9 O 0.35947687127328 0.85947687127328 0.75147046953634 15.999 > 9 10 O 0.14052312872672 0.35947687127328 0.75147046953634 15.999 > 10 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 11 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 12 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 13 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 *15 Pr 0.17264727207118 0.67264727207119 0.50000000000000 140.908 > 15 16 Pr 0.32735272792881 0.17264727207118 0.50000000000000 140.908 > 16 17 Pr 0.67264727207119 0.82735272792881 0.50000000000000 140.908 > 17 18 Pr 0.82735272792881 0.32735272792881 0.50000000000000 140.908 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.532871719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.532871719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785922680000001 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 2 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 2 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 2 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 2 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 2 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *17 O 0.32026156436336 0.07026156436336 0.12426476523183 15.999 > 3 18 O 0.82026156436336 0.07026156436336 0.12426476523183 15.999 > 3 19 O 0.32026156436336 0.57026156436336 0.12426476523183 15.999 > 3 20 O 0.82026156436336 0.57026156436336 0.12426476523183 15.999 > 3 21 O 0.32026156436336 0.07026156436336 0.62426476523183 15.999 > 3 22 O 0.82026156436336 0.07026156436336 0.62426476523183 15.999 > 3 23 O 0.32026156436336 0.57026156436336 0.62426476523183 15.999 > 3 24 O 0.82026156436336 0.57026156436336 0.62426476523183 15.999 > 3 25 O 0.17973843563664 0.42973843563664 0.12426476523183 15.999 > 4 26 O 0.67973843563664 0.42973843563664 0.12426476523183 15.999 > 4 27 O 0.17973843563664 0.92973843563664 0.12426476523183 15.999 > 4 28 O 0.67973843563664 0.92973843563664 0.12426476523183 15.999 > 4 29 O 0.17973843563664 0.42973843563664 0.62426476523183 15.999 > 4 30 O 0.67973843563664 0.42973843563664 0.62426476523183 15.999 > 4 31 O 0.17973843563664 0.92973843563664 0.62426476523183 15.999 > 4 32 O 0.67973843563664 0.92973843563664 0.62426476523183 15.999 > 4 33 O 0.07026156436336 0.17973843563664 0.12426476523183 15.999 > 5 34 O 0.57026156436336 0.17973843563664 0.12426476523183 15.999 > 5 35 O 0.07026156436336 0.67973843563664 0.12426476523183 15.999 > 5 36 O 0.57026156436336 0.67973843563664 0.12426476523183 15.999 > 5 37 O 0.07026156436336 0.17973843563664 0.62426476523183 15.999 > 5 38 O 0.57026156436336 0.17973843563664 0.62426476523183 15.999 > 5 39 O 0.07026156436336 0.67973843563664 0.62426476523183 15.999 > 5 40 O 0.57026156436336 0.67973843563664 0.62426476523183 15.999 > 5 41 O 0.42973843563664 0.32026156436336 0.12426476523183 15.999 > 6 42 O 0.92973843563664 0.32026156436336 0.12426476523183 15.999 > 6 43 O 0.42973843563664 0.82026156436336 0.12426476523183 15.999 > 6 44 O 0.92973843563664 0.82026156436336 0.12426476523183 15.999 > 6 45 O 0.42973843563664 0.32026156436336 0.62426476523183 15.999 > 6 46 O 0.92973843563664 0.32026156436336 0.62426476523183 15.999 > 6 47 O 0.42973843563664 0.82026156436336 0.62426476523183 15.999 > 6 48 O 0.92973843563664 0.82026156436336 0.62426476523183 15.999 > 6 49 O 0.32026156436336 0.07026156436336 0.37573523476817 15.999 > 7 50 O 0.82026156436336 0.07026156436336 0.37573523476817 15.999 > 7 51 O 0.32026156436336 0.57026156436336 0.37573523476817 15.999 > 7 52 O 0.82026156436336 0.57026156436336 0.37573523476817 15.999 > 7 53 O 0.32026156436336 0.07026156436336 0.87573523476817 15.999 > 7 54 O 0.82026156436336 0.07026156436336 0.87573523476817 15.999 > 7 55 O 0.32026156436336 0.57026156436336 0.87573523476817 15.999 > 7 56 O 0.82026156436336 0.57026156436336 0.87573523476817 15.999 > 7 57 O 0.42973843563664 0.32026156436336 0.37573523476817 15.999 > 8 58 O 0.92973843563664 0.32026156436336 0.37573523476817 15.999 > 8 59 O 0.42973843563664 0.82026156436336 0.37573523476817 15.999 > 8 60 O 0.92973843563664 0.82026156436336 0.37573523476817 15.999 > 8 61 O 0.42973843563664 0.32026156436336 0.87573523476817 15.999 > 8 62 O 0.92973843563664 0.32026156436336 0.87573523476817 15.999 > 8 63 O 0.42973843563664 0.82026156436336 0.87573523476817 15.999 > 8 64 O 0.92973843563664 0.82026156436336 0.87573523476817 15.999 > 8 65 O 0.17973843563664 0.42973843563664 0.37573523476817 15.999 > 9 66 O 0.67973843563664 0.42973843563664 0.37573523476817 15.999 > 9 67 O 0.17973843563664 0.92973843563664 0.37573523476817 15.999 > 9 68 O 0.67973843563664 0.92973843563664 0.37573523476817 15.999 > 9 69 O 0.17973843563664 0.42973843563664 0.87573523476817 15.999 > 9 70 O 0.67973843563664 0.42973843563664 0.87573523476817 15.999 > 9 71 O 0.17973843563664 0.92973843563664 0.87573523476817 15.999 > 9 72 O 0.67973843563664 0.92973843563664 0.87573523476817 15.999 > 9 73 O 0.07026156436336 0.17973843563664 0.37573523476817 15.999 > 10 74 O 0.57026156436336 0.17973843563664 0.37573523476817 15.999 > 10 75 O 0.07026156436336 0.67973843563664 0.37573523476817 15.999 > 10 76 O 0.57026156436336 0.67973843563664 0.37573523476817 15.999 > 10 77 O 0.07026156436336 0.17973843563664 0.87573523476817 15.999 > 10 78 O 0.57026156436336 0.17973843563664 0.87573523476817 15.999 > 10 79 O 0.07026156436336 0.67973843563664 0.87573523476817 15.999 > 10 80 O 0.57026156436336 0.67973843563664 0.87573523476817 15.999 > 10 *81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 11 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 11 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 11 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 11 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 11 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 11 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 11 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 11 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 12 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 12 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 12 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 12 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 12 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 12 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 12 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 13 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 13 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 13 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 13 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 14 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 14 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 14 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 14 *113 Pr 0.08632363603559 0.33632363603559 0.25000000000000 140.908 > 15 114 Pr 0.58632363603559 0.33632363603559 0.25000000000000 140.908 > 15 115 Pr 0.08632363603559 0.83632363603559 0.25000000000000 140.908 > 15 116 Pr 0.58632363603559 0.83632363603559 0.25000000000000 140.908 > 15 117 Pr 0.08632363603559 0.33632363603559 0.75000000000000 140.908 > 15 118 Pr 0.58632363603559 0.33632363603559 0.75000000000000 140.908 > 15 119 Pr 0.08632363603559 0.83632363603559 0.75000000000000 140.908 > 15 120 Pr 0.58632363603559 0.83632363603559 0.75000000000000 140.908 > 15 121 Pr 0.16367636396441 0.08632363603559 0.25000000000000 140.908 > 16 122 Pr 0.66367636396441 0.08632363603559 0.25000000000000 140.908 > 16 123 Pr 0.16367636396441 0.58632363603559 0.25000000000000 140.908 > 16 124 Pr 0.66367636396441 0.58632363603559 0.25000000000000 140.908 > 16 125 Pr 0.16367636396441 0.08632363603559 0.75000000000000 140.908 > 16 126 Pr 0.66367636396441 0.08632363603559 0.75000000000000 140.908 > 16 127 Pr 0.16367636396441 0.58632363603559 0.75000000000000 140.908 > 16 128 Pr 0.66367636396441 0.58632363603559 0.75000000000000 140.908 > 16 129 Pr 0.33632363603559 0.41367636396441 0.25000000000000 140.908 > 17 130 Pr 0.83632363603559 0.41367636396441 0.25000000000000 140.908 > 17 131 Pr 0.33632363603559 0.91367636396441 0.25000000000000 140.908 > 17 132 Pr 0.83632363603559 0.91367636396441 0.25000000000000 140.908 > 17 133 Pr 0.33632363603559 0.41367636396441 0.75000000000000 140.908 > 17 134 Pr 0.83632363603559 0.41367636396441 0.75000000000000 140.908 > 17 135 Pr 0.33632363603559 0.91367636396441 0.75000000000000 140.908 > 17 136 Pr 0.83632363603559 0.91367636396441 0.75000000000000 140.908 > 17 137 Pr 0.41367636396441 0.16367636396441 0.25000000000000 140.908 > 18 138 Pr 0.91367636396441 0.16367636396441 0.25000000000000 140.908 > 18 139 Pr 0.41367636396441 0.66367636396441 0.25000000000000 140.908 > 18 140 Pr 0.91367636396441 0.66367636396441 0.25000000000000 140.908 > 18 141 Pr 0.41367636396441 0.16367636396441 0.75000000000000 140.908 > 18 142 Pr 0.91367636396441 0.16367636396441 0.75000000000000 140.908 > 18 143 Pr 0.41367636396441 0.66367636396441 0.75000000000000 140.908 > 18 144 Pr 0.91367636396441 0.66367636396441 0.75000000000000 140.908 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6230316 0.0000000 0.0000000 0.0000000 5.6230316 0.0000000 0.0000000 0.0000000 6.1575226 -------------------------- Born effective charges -------------------------- 1 O -3.0511403 -0.3569917 0.0000000 0.3569917 -3.0511403 0.0000000 0.0000000 0.0000000 -2.1692630 2 O -3.0511403 0.3569917 0.0000000 -0.3569917 -3.0511403 0.0000000 0.0000000 0.0000000 -2.1692630 3 O -2.2083436 -0.3317475 -0.4360800 -0.3317475 -2.2083436 -0.4360800 -0.6272287 -0.6272287 -2.8028963 4 O -2.2083436 -0.3317475 0.4360800 -0.3317475 -2.2083436 0.4360800 0.6272287 0.6272287 -2.8028963 5 O -2.2083436 0.3317475 -0.4360800 0.3317475 -2.2083436 0.4360800 -0.6272287 0.6272287 -2.8028963 6 O -2.2083436 0.3317475 0.4360800 0.3317475 -2.2083436 -0.4360800 0.6272287 -0.6272287 -2.8028963 7 O -2.2083436 -0.3317475 0.4360800 -0.3317475 -2.2083436 0.4360800 0.6272287 0.6272287 -2.8028963 8 O -2.2083436 0.3317475 -0.4360800 0.3317475 -2.2083436 0.4360800 -0.6272287 0.6272287 -2.8028963 9 O -2.2083436 -0.3317475 -0.4360800 -0.3317475 -2.2083436 -0.4360800 -0.6272287 -0.6272287 -2.8028963 10 O -2.2083436 0.3317475 0.4360800 0.3317475 -2.2083436 -0.4360800 0.6272287 -0.6272287 -2.8028963 11 Pd 0.2392020 1.0265668 0.0000000 1.0265668 0.2392020 0.0000000 0.0000000 0.0000000 2.2224476 12 Pd 0.2392020 -1.0265668 0.0000000 -1.0265668 0.2392020 0.0000000 0.0000000 0.0000000 2.2224476 13 Ba 2.9275781 0.0868152 0.0000000 -0.0868152 2.9275781 0.0000000 0.0000000 0.0000000 2.7529188 14 Ba 2.9275781 -0.0868152 0.0000000 0.0868152 2.9275781 0.0000000 0.0000000 0.0000000 2.7529188 15 Pr 4.3588673 0.5515413 0.0000000 0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 16 Pr 4.3588673 -0.5515413 0.0000000 -0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 17 Pr 4.3588673 -0.5515413 0.0000000 -0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 18 Pr 4.3588673 0.5515413 0.0000000 0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 1.044 Solver_block: 160 / 160 - Time: 0.674 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.737 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:32:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:32:01]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.766435860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.766435860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.892961340000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.64052312872672 0.14052312872672 0.24852953046366 15.999 4 O 0.35947687127328 0.85947687127328 0.24852953046366 15.999 5 O 0.14052312872672 0.35947687127328 0.24852953046366 15.999 6 O 0.85947687127328 0.64052312872672 0.24852953046366 15.999 7 O 0.64052312872672 0.14052312872672 0.75147046953634 15.999 8 O 0.85947687127328 0.64052312872672 0.75147046953634 15.999 9 O 0.35947687127328 0.85947687127328 0.75147046953634 15.999 10 O 0.14052312872672 0.35947687127328 0.75147046953634 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Pr 0.17264727207118 0.67264727207119 0.50000000000000 140.908 16 Pr 0.32735272792881 0.17264727207118 0.50000000000000 140.908 17 Pr 0.67264727207119 0.82735272792881 0.50000000000000 140.908 18 Pr 0.82735272792881 0.32735272792881 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.532871719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.532871719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785922680000001 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 17 O 0.32026156436336 0.07026156436336 0.12426476523183 15.999 > 17 18 O 0.82026156436336 0.07026156436336 0.12426476523183 15.999 > 17 19 O 0.32026156436336 0.57026156436336 0.12426476523183 15.999 > 17 20 O 0.82026156436336 0.57026156436336 0.12426476523183 15.999 > 17 21 O 0.32026156436336 0.07026156436336 0.62426476523183 15.999 > 17 22 O 0.82026156436336 0.07026156436336 0.62426476523183 15.999 > 17 23 O 0.32026156436336 0.57026156436336 0.62426476523183 15.999 > 17 24 O 0.82026156436336 0.57026156436336 0.62426476523183 15.999 > 17 25 O 0.17973843563664 0.42973843563664 0.12426476523183 15.999 > 25 26 O 0.67973843563664 0.42973843563664 0.12426476523183 15.999 > 25 27 O 0.17973843563664 0.92973843563664 0.12426476523183 15.999 > 25 28 O 0.67973843563664 0.92973843563664 0.12426476523183 15.999 > 25 29 O 0.17973843563664 0.42973843563664 0.62426476523183 15.999 > 25 30 O 0.67973843563664 0.42973843563664 0.62426476523183 15.999 > 25 31 O 0.17973843563664 0.92973843563664 0.62426476523183 15.999 > 25 32 O 0.67973843563664 0.92973843563664 0.62426476523183 15.999 > 25 33 O 0.07026156436336 0.17973843563664 0.12426476523183 15.999 > 33 34 O 0.57026156436336 0.17973843563664 0.12426476523183 15.999 > 33 35 O 0.07026156436336 0.67973843563664 0.12426476523183 15.999 > 33 36 O 0.57026156436336 0.67973843563664 0.12426476523183 15.999 > 33 37 O 0.07026156436336 0.17973843563664 0.62426476523183 15.999 > 33 38 O 0.57026156436336 0.17973843563664 0.62426476523183 15.999 > 33 39 O 0.07026156436336 0.67973843563664 0.62426476523183 15.999 > 33 40 O 0.57026156436336 0.67973843563664 0.62426476523183 15.999 > 33 41 O 0.42973843563664 0.32026156436336 0.12426476523183 15.999 > 41 42 O 0.92973843563664 0.32026156436336 0.12426476523183 15.999 > 41 43 O 0.42973843563664 0.82026156436336 0.12426476523183 15.999 > 41 44 O 0.92973843563664 0.82026156436336 0.12426476523183 15.999 > 41 45 O 0.42973843563664 0.32026156436336 0.62426476523183 15.999 > 41 46 O 0.92973843563664 0.32026156436336 0.62426476523183 15.999 > 41 47 O 0.42973843563664 0.82026156436336 0.62426476523183 15.999 > 41 48 O 0.92973843563664 0.82026156436336 0.62426476523183 15.999 > 41 49 O 0.32026156436336 0.07026156436336 0.37573523476817 15.999 > 49 50 O 0.82026156436336 0.07026156436336 0.37573523476817 15.999 > 49 51 O 0.32026156436336 0.57026156436336 0.37573523476817 15.999 > 49 52 O 0.82026156436336 0.57026156436336 0.37573523476817 15.999 > 49 53 O 0.32026156436336 0.07026156436336 0.87573523476817 15.999 > 49 54 O 0.82026156436336 0.07026156436336 0.87573523476817 15.999 > 49 55 O 0.32026156436336 0.57026156436336 0.87573523476817 15.999 > 49 56 O 0.82026156436336 0.57026156436336 0.87573523476817 15.999 > 49 57 O 0.42973843563664 0.32026156436336 0.37573523476817 15.999 > 57 58 O 0.92973843563664 0.32026156436336 0.37573523476817 15.999 > 57 59 O 0.42973843563664 0.82026156436336 0.37573523476817 15.999 > 57 60 O 0.92973843563664 0.82026156436336 0.37573523476817 15.999 > 57 61 O 0.42973843563664 0.32026156436336 0.87573523476817 15.999 > 57 62 O 0.92973843563664 0.32026156436336 0.87573523476817 15.999 > 57 63 O 0.42973843563664 0.82026156436336 0.87573523476817 15.999 > 57 64 O 0.92973843563664 0.82026156436336 0.87573523476817 15.999 > 57 65 O 0.17973843563664 0.42973843563664 0.37573523476817 15.999 > 65 66 O 0.67973843563664 0.42973843563664 0.37573523476817 15.999 > 65 67 O 0.17973843563664 0.92973843563664 0.37573523476817 15.999 > 65 68 O 0.67973843563664 0.92973843563664 0.37573523476817 15.999 > 65 69 O 0.17973843563664 0.42973843563664 0.87573523476817 15.999 > 65 70 O 0.67973843563664 0.42973843563664 0.87573523476817 15.999 > 65 71 O 0.17973843563664 0.92973843563664 0.87573523476817 15.999 > 65 72 O 0.67973843563664 0.92973843563664 0.87573523476817 15.999 > 65 73 O 0.07026156436336 0.17973843563664 0.37573523476817 15.999 > 73 74 O 0.57026156436336 0.17973843563664 0.37573523476817 15.999 > 73 75 O 0.07026156436336 0.67973843563664 0.37573523476817 15.999 > 73 76 O 0.57026156436336 0.67973843563664 0.37573523476817 15.999 > 73 77 O 0.07026156436336 0.17973843563664 0.87573523476817 15.999 > 73 78 O 0.57026156436336 0.17973843563664 0.87573523476817 15.999 > 73 79 O 0.07026156436336 0.67973843563664 0.87573523476817 15.999 > 73 80 O 0.57026156436336 0.67973843563664 0.87573523476817 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Pr 0.08632363603559 0.33632363603559 0.25000000000000 140.908 > 113 114 Pr 0.58632363603559 0.33632363603559 0.25000000000000 140.908 > 113 115 Pr 0.08632363603559 0.83632363603559 0.25000000000000 140.908 > 113 116 Pr 0.58632363603559 0.83632363603559 0.25000000000000 140.908 > 113 117 Pr 0.08632363603559 0.33632363603559 0.75000000000000 140.908 > 113 118 Pr 0.58632363603559 0.33632363603559 0.75000000000000 140.908 > 113 119 Pr 0.08632363603559 0.83632363603559 0.75000000000000 140.908 > 113 120 Pr 0.58632363603559 0.83632363603559 0.75000000000000 140.908 > 113 121 Pr 0.16367636396441 0.08632363603559 0.25000000000000 140.908 > 121 122 Pr 0.66367636396441 0.08632363603559 0.25000000000000 140.908 > 121 123 Pr 0.16367636396441 0.58632363603559 0.25000000000000 140.908 > 121 124 Pr 0.66367636396441 0.58632363603559 0.25000000000000 140.908 > 121 125 Pr 0.16367636396441 0.08632363603559 0.75000000000000 140.908 > 121 126 Pr 0.66367636396441 0.08632363603559 0.75000000000000 140.908 > 121 127 Pr 0.16367636396441 0.58632363603559 0.75000000000000 140.908 > 121 128 Pr 0.66367636396441 0.58632363603559 0.75000000000000 140.908 > 121 129 Pr 0.33632363603559 0.41367636396441 0.25000000000000 140.908 > 129 130 Pr 0.83632363603559 0.41367636396441 0.25000000000000 140.908 > 129 131 Pr 0.33632363603559 0.91367636396441 0.25000000000000 140.908 > 129 132 Pr 0.83632363603559 0.91367636396441 0.25000000000000 140.908 > 129 133 Pr 0.33632363603559 0.41367636396441 0.75000000000000 140.908 > 129 134 Pr 0.83632363603559 0.41367636396441 0.75000000000000 140.908 > 129 135 Pr 0.33632363603559 0.91367636396441 0.75000000000000 140.908 > 129 136 Pr 0.83632363603559 0.91367636396441 0.75000000000000 140.908 > 129 137 Pr 0.41367636396441 0.16367636396441 0.25000000000000 140.908 > 137 138 Pr 0.91367636396441 0.16367636396441 0.25000000000000 140.908 > 137 139 Pr 0.41367636396441 0.66367636396441 0.25000000000000 140.908 > 137 140 Pr 0.91367636396441 0.66367636396441 0.25000000000000 140.908 > 137 141 Pr 0.41367636396441 0.16367636396441 0.75000000000000 140.908 > 137 142 Pr 0.91367636396441 0.16367636396441 0.75000000000000 140.908 > 137 143 Pr 0.41367636396441 0.66367636396441 0.75000000000000 140.908 > 137 144 Pr 0.91367636396441 0.66367636396441 0.75000000000000 140.908 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6230316 0.0000000 0.0000000 0.0000000 5.6230316 0.0000000 0.0000000 0.0000000 6.1575226 -------------------------- Born effective charges -------------------------- 1 O -3.0511403 -0.3569917 0.0000000 0.3569917 -3.0511403 0.0000000 0.0000000 0.0000000 -2.1692630 2 O -3.0511403 0.3569917 0.0000000 -0.3569917 -3.0511403 0.0000000 0.0000000 0.0000000 -2.1692630 3 O -2.2083436 -0.3317475 -0.4360800 -0.3317475 -2.2083436 -0.4360800 -0.6272287 -0.6272287 -2.8028963 4 O -2.2083436 -0.3317475 0.4360800 -0.3317475 -2.2083436 0.4360800 0.6272287 0.6272287 -2.8028963 5 O -2.2083436 0.3317475 -0.4360800 0.3317475 -2.2083436 0.4360800 -0.6272287 0.6272287 -2.8028963 6 O -2.2083436 0.3317475 0.4360800 0.3317475 -2.2083436 -0.4360800 0.6272287 -0.6272287 -2.8028963 7 O -2.2083436 -0.3317475 0.4360800 -0.3317475 -2.2083436 0.4360800 0.6272287 0.6272287 -2.8028963 8 O -2.2083436 0.3317475 -0.4360800 0.3317475 -2.2083436 0.4360800 -0.6272287 0.6272287 -2.8028963 9 O -2.2083436 -0.3317475 -0.4360800 -0.3317475 -2.2083436 -0.4360800 -0.6272287 -0.6272287 -2.8028963 10 O -2.2083436 0.3317475 0.4360800 0.3317475 -2.2083436 -0.4360800 0.6272287 -0.6272287 -2.8028963 11 Pd 0.2392020 1.0265668 0.0000000 1.0265668 0.2392020 0.0000000 0.0000000 0.0000000 2.2224476 12 Pd 0.2392020 -1.0265668 0.0000000 -1.0265668 0.2392020 0.0000000 0.0000000 0.0000000 2.2224476 13 Ba 2.9275781 0.0868152 0.0000000 -0.0868152 2.9275781 0.0000000 0.0000000 0.0000000 2.7529188 14 Ba 2.9275781 -0.0868152 0.0000000 0.0868152 2.9275781 0.0000000 0.0000000 0.0000000 2.7529188 15 Pr 4.3588673 0.5515413 0.0000000 0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 16 Pr 4.3588673 -0.5515413 0.0000000 -0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 17 Pr 4.3588673 -0.5515413 0.0000000 -0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 18 Pr 4.3588673 0.5515413 0.0000000 0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 ---------------------------------------------------------------------------- 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[ 17, 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[ 81, 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] Computing fc3[ 113, 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: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000020 (xy) 0.00000020 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:32:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:32:16]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.766435860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.766435860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.892961340000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.64052312872672 0.14052312872672 0.24852953046366 15.999 4 O 0.35947687127328 0.85947687127328 0.24852953046366 15.999 5 O 0.14052312872672 0.35947687127328 0.24852953046366 15.999 6 O 0.85947687127328 0.64052312872672 0.24852953046366 15.999 7 O 0.64052312872672 0.14052312872672 0.75147046953634 15.999 8 O 0.85947687127328 0.64052312872672 0.75147046953634 15.999 9 O 0.35947687127328 0.85947687127328 0.75147046953634 15.999 10 O 0.14052312872672 0.35947687127328 0.75147046953634 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Pr 0.17264727207118 0.67264727207119 0.50000000000000 140.908 16 Pr 0.32735272792881 0.17264727207118 0.50000000000000 140.908 17 Pr 0.67264727207119 0.82735272792881 0.50000000000000 140.908 18 Pr 0.82735272792881 0.32735272792881 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.532871719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.532871719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.785922680000001 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 17 O 0.32026156436336 0.07026156436336 0.12426476523183 15.999 > 17 18 O 0.82026156436336 0.07026156436336 0.12426476523183 15.999 > 17 19 O 0.32026156436336 0.57026156436336 0.12426476523183 15.999 > 17 20 O 0.82026156436336 0.57026156436336 0.12426476523183 15.999 > 17 21 O 0.32026156436336 0.07026156436336 0.62426476523183 15.999 > 17 22 O 0.82026156436336 0.07026156436336 0.62426476523183 15.999 > 17 23 O 0.32026156436336 0.57026156436336 0.62426476523183 15.999 > 17 24 O 0.82026156436336 0.57026156436336 0.62426476523183 15.999 > 17 25 O 0.17973843563664 0.42973843563664 0.12426476523183 15.999 > 25 26 O 0.67973843563664 0.42973843563664 0.12426476523183 15.999 > 25 27 O 0.17973843563664 0.92973843563664 0.12426476523183 15.999 > 25 28 O 0.67973843563664 0.92973843563664 0.12426476523183 15.999 > 25 29 O 0.17973843563664 0.42973843563664 0.62426476523183 15.999 > 25 30 O 0.67973843563664 0.42973843563664 0.62426476523183 15.999 > 25 31 O 0.17973843563664 0.92973843563664 0.62426476523183 15.999 > 25 32 O 0.67973843563664 0.92973843563664 0.62426476523183 15.999 > 25 33 O 0.07026156436336 0.17973843563664 0.12426476523183 15.999 > 33 34 O 0.57026156436336 0.17973843563664 0.12426476523183 15.999 > 33 35 O 0.07026156436336 0.67973843563664 0.12426476523183 15.999 > 33 36 O 0.57026156436336 0.67973843563664 0.12426476523183 15.999 > 33 37 O 0.07026156436336 0.17973843563664 0.62426476523183 15.999 > 33 38 O 0.57026156436336 0.17973843563664 0.62426476523183 15.999 > 33 39 O 0.07026156436336 0.67973843563664 0.62426476523183 15.999 > 33 40 O 0.57026156436336 0.67973843563664 0.62426476523183 15.999 > 33 41 O 0.42973843563664 0.32026156436336 0.12426476523183 15.999 > 41 42 O 0.92973843563664 0.32026156436336 0.12426476523183 15.999 > 41 43 O 0.42973843563664 0.82026156436336 0.12426476523183 15.999 > 41 44 O 0.92973843563664 0.82026156436336 0.12426476523183 15.999 > 41 45 O 0.42973843563664 0.32026156436336 0.62426476523183 15.999 > 41 46 O 0.92973843563664 0.32026156436336 0.62426476523183 15.999 > 41 47 O 0.42973843563664 0.82026156436336 0.62426476523183 15.999 > 41 48 O 0.92973843563664 0.82026156436336 0.62426476523183 15.999 > 41 49 O 0.32026156436336 0.07026156436336 0.37573523476817 15.999 > 49 50 O 0.82026156436336 0.07026156436336 0.37573523476817 15.999 > 49 51 O 0.32026156436336 0.57026156436336 0.37573523476817 15.999 > 49 52 O 0.82026156436336 0.57026156436336 0.37573523476817 15.999 > 49 53 O 0.32026156436336 0.07026156436336 0.87573523476817 15.999 > 49 54 O 0.82026156436336 0.07026156436336 0.87573523476817 15.999 > 49 55 O 0.32026156436336 0.57026156436336 0.87573523476817 15.999 > 49 56 O 0.82026156436336 0.57026156436336 0.87573523476817 15.999 > 49 57 O 0.42973843563664 0.32026156436336 0.37573523476817 15.999 > 57 58 O 0.92973843563664 0.32026156436336 0.37573523476817 15.999 > 57 59 O 0.42973843563664 0.82026156436336 0.37573523476817 15.999 > 57 60 O 0.92973843563664 0.82026156436336 0.37573523476817 15.999 > 57 61 O 0.42973843563664 0.32026156436336 0.87573523476817 15.999 > 57 62 O 0.92973843563664 0.32026156436336 0.87573523476817 15.999 > 57 63 O 0.42973843563664 0.82026156436336 0.87573523476817 15.999 > 57 64 O 0.92973843563664 0.82026156436336 0.87573523476817 15.999 > 57 65 O 0.17973843563664 0.42973843563664 0.37573523476817 15.999 > 65 66 O 0.67973843563664 0.42973843563664 0.37573523476817 15.999 > 65 67 O 0.17973843563664 0.92973843563664 0.37573523476817 15.999 > 65 68 O 0.67973843563664 0.92973843563664 0.37573523476817 15.999 > 65 69 O 0.17973843563664 0.42973843563664 0.87573523476817 15.999 > 65 70 O 0.67973843563664 0.42973843563664 0.87573523476817 15.999 > 65 71 O 0.17973843563664 0.92973843563664 0.87573523476817 15.999 > 65 72 O 0.67973843563664 0.92973843563664 0.87573523476817 15.999 > 65 73 O 0.07026156436336 0.17973843563664 0.37573523476817 15.999 > 73 74 O 0.57026156436336 0.17973843563664 0.37573523476817 15.999 > 73 75 O 0.07026156436336 0.67973843563664 0.37573523476817 15.999 > 73 76 O 0.57026156436336 0.67973843563664 0.37573523476817 15.999 > 73 77 O 0.07026156436336 0.17973843563664 0.87573523476817 15.999 > 73 78 O 0.57026156436336 0.17973843563664 0.87573523476817 15.999 > 73 79 O 0.07026156436336 0.67973843563664 0.87573523476817 15.999 > 73 80 O 0.57026156436336 0.67973843563664 0.87573523476817 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Pr 0.08632363603559 0.33632363603559 0.25000000000000 140.908 > 113 114 Pr 0.58632363603559 0.33632363603559 0.25000000000000 140.908 > 113 115 Pr 0.08632363603559 0.83632363603559 0.25000000000000 140.908 > 113 116 Pr 0.58632363603559 0.83632363603559 0.25000000000000 140.908 > 113 117 Pr 0.08632363603559 0.33632363603559 0.75000000000000 140.908 > 113 118 Pr 0.58632363603559 0.33632363603559 0.75000000000000 140.908 > 113 119 Pr 0.08632363603559 0.83632363603559 0.75000000000000 140.908 > 113 120 Pr 0.58632363603559 0.83632363603559 0.75000000000000 140.908 > 113 121 Pr 0.16367636396441 0.08632363603559 0.25000000000000 140.908 > 121 122 Pr 0.66367636396441 0.08632363603559 0.25000000000000 140.908 > 121 123 Pr 0.16367636396441 0.58632363603559 0.25000000000000 140.908 > 121 124 Pr 0.66367636396441 0.58632363603559 0.25000000000000 140.908 > 121 125 Pr 0.16367636396441 0.08632363603559 0.75000000000000 140.908 > 121 126 Pr 0.66367636396441 0.08632363603559 0.75000000000000 140.908 > 121 127 Pr 0.16367636396441 0.58632363603559 0.75000000000000 140.908 > 121 128 Pr 0.66367636396441 0.58632363603559 0.75000000000000 140.908 > 121 129 Pr 0.33632363603559 0.41367636396441 0.25000000000000 140.908 > 129 130 Pr 0.83632363603559 0.41367636396441 0.25000000000000 140.908 > 129 131 Pr 0.33632363603559 0.91367636396441 0.25000000000000 140.908 > 129 132 Pr 0.83632363603559 0.91367636396441 0.25000000000000 140.908 > 129 133 Pr 0.33632363603559 0.41367636396441 0.75000000000000 140.908 > 129 134 Pr 0.83632363603559 0.41367636396441 0.75000000000000 140.908 > 129 135 Pr 0.33632363603559 0.91367636396441 0.75000000000000 140.908 > 129 136 Pr 0.83632363603559 0.91367636396441 0.75000000000000 140.908 > 129 137 Pr 0.41367636396441 0.16367636396441 0.25000000000000 140.908 > 137 138 Pr 0.91367636396441 0.16367636396441 0.25000000000000 140.908 > 137 139 Pr 0.41367636396441 0.66367636396441 0.25000000000000 140.908 > 137 140 Pr 0.91367636396441 0.66367636396441 0.25000000000000 140.908 > 137 141 Pr 0.41367636396441 0.16367636396441 0.75000000000000 140.908 > 137 142 Pr 0.91367636396441 0.16367636396441 0.75000000000000 140.908 > 137 143 Pr 0.41367636396441 0.66367636396441 0.75000000000000 140.908 > 137 144 Pr 0.91367636396441 0.66367636396441 0.75000000000000 140.908 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6230316 0.0000000 0.0000000 0.0000000 5.6230316 0.0000000 0.0000000 0.0000000 6.1575226 -------------------------- Born effective charges -------------------------- 1 O -3.0511403 -0.3569917 0.0000000 0.3569917 -3.0511403 0.0000000 0.0000000 0.0000000 -2.1692630 2 O -3.0511403 0.3569917 0.0000000 -0.3569917 -3.0511403 0.0000000 0.0000000 0.0000000 -2.1692630 3 O -2.2083436 -0.3317475 -0.4360800 -0.3317475 -2.2083436 -0.4360800 -0.6272287 -0.6272287 -2.8028963 4 O -2.2083436 -0.3317475 0.4360800 -0.3317475 -2.2083436 0.4360800 0.6272287 0.6272287 -2.8028963 5 O -2.2083436 0.3317475 -0.4360800 0.3317475 -2.2083436 0.4360800 -0.6272287 0.6272287 -2.8028963 6 O -2.2083436 0.3317475 0.4360800 0.3317475 -2.2083436 -0.4360800 0.6272287 -0.6272287 -2.8028963 7 O -2.2083436 -0.3317475 0.4360800 -0.3317475 -2.2083436 0.4360800 0.6272287 0.6272287 -2.8028963 8 O -2.2083436 0.3317475 -0.4360800 0.3317475 -2.2083436 0.4360800 -0.6272287 0.6272287 -2.8028963 9 O -2.2083436 -0.3317475 -0.4360800 -0.3317475 -2.2083436 -0.4360800 -0.6272287 -0.6272287 -2.8028963 10 O -2.2083436 0.3317475 0.4360800 0.3317475 -2.2083436 -0.4360800 0.6272287 -0.6272287 -2.8028963 11 Pd 0.2392020 1.0265668 0.0000000 1.0265668 0.2392020 0.0000000 0.0000000 0.0000000 2.2224476 12 Pd 0.2392020 -1.0265668 0.0000000 -1.0265668 0.2392020 0.0000000 0.0000000 0.0000000 2.2224476 13 Ba 2.9275781 0.0868152 0.0000000 -0.0868152 2.9275781 0.0000000 0.0000000 0.0000000 2.7529188 14 Ba 2.9275781 -0.0868152 0.0000000 0.0868152 2.9275781 0.0000000 0.0000000 0.0000000 2.7529188 15 Pr 4.3588673 0.5515413 0.0000000 0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 16 Pr 4.3588673 -0.5515413 0.0000000 -0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 17 Pr 4.3588673 -0.5515413 0.0000000 -0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 18 Pr 4.3588673 0.5515413 0.0000000 0.5515413 4.3588673 0.0000000 0.0000000 0.0000000 4.2027408 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 8 ] 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: 0.64, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 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 2.456 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.497 ( 0.000 0.000 0.000) 0.000 8.182 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.840 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.333 ( 0.000 0.000 0.000) 0.000 10.712 ( 0.000 0.000 0.000) 0.000 11.020 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 17.508 ( 0.000 0.000 0.000) 0.000 17.746 ( 0.000 0.000 0.000) 0.000 18.215 ( 0.000 0.000 0.000) 0.000 18.215 ( 0.000 0.000 0.000) 0.000 19.183 ( 0.000 0.000 0.000) 0.000 19.183 ( 0.000 0.000 0.000) 0.000 20.092 ( 0.000 0.000 0.000) 0.000 20.385 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 25.972 0.000 0.000) 25.972 0.651 ( 30.064 0.000 0.000) 30.064 1.073 ( 49.177 0.000 0.000) 49.177 2.396 ( -5.341 0.000 0.000) 5.341 2.404 ( -5.011 0.000 0.000) 5.011 2.510 ( 3.722 0.000 0.000) 3.722 2.613 ( 2.385 0.000 0.000) 2.385 2.631 ( 3.210 0.000 0.000) 3.210 2.632 ( 2.014 0.000 0.000) 2.014 2.908 ( 13.161 0.000 0.000) 13.161 3.364 ( -9.083 0.000 0.000) 9.083 3.503 ( -1.818 0.000 0.000) 1.818 3.607 ( -0.474 0.000 0.000) 0.474 3.719 ( 0.862 0.000 0.000) 0.862 4.067 ( 15.267 0.000 0.000) 15.267 4.069 ( -3.414 0.000 0.000) 3.414 4.575 ( -14.857 0.000 0.000) 14.857 4.668 ( -6.561 0.000 0.000) 6.561 5.066 ( 2.999 0.000 0.000) 2.999 5.082 ( -6.553 0.000 0.000) 6.553 5.171 ( 6.240 0.000 0.000) 6.240 5.279 ( -7.943 0.000 0.000) 7.943 5.412 ( 4.451 0.000 0.000) 4.451 5.555 ( -10.222 0.000 0.000) 10.222 5.906 ( 0.592 0.000 0.000) 0.592 5.941 ( -5.905 0.000 0.000) 5.905 6.433 ( -0.240 0.000 0.000) 0.240 6.627 ( -13.394 0.000 0.000) 13.394 6.821 ( -13.004 0.000 0.000) 13.004 6.887 ( -2.119 0.000 0.000) 2.119 6.954 ( -0.828 0.000 0.000) 0.828 7.053 ( -3.055 0.000 0.000) 3.055 7.776 ( 21.718 0.000 0.000) 21.718 8.244 ( 5.020 0.000 0.000) 5.020 8.642 ( -0.533 0.000 0.000) 0.533 9.674 ( 7.337 0.000 0.000) 7.337 9.773 ( -6.390 0.000 0.000) 6.390 9.804 ( 5.864 0.000 0.000) 5.864 9.978 ( 8.713 0.000 0.000) 8.713 10.139 ( 2.314 0.000 0.000) 2.314 10.335 ( 0.092 0.000 0.000) 0.092 10.654 ( -5.189 0.000 0.000) 5.189 11.033 ( 1.840 0.000 0.000) 1.840 11.989 ( -1.955 0.000 0.000) 1.955 12.355 ( -1.452 0.000 0.000) 1.452 12.493 ( -3.752 0.000 0.000) 3.752 17.517 ( 0.860 0.000 0.000) 0.860 17.732 ( -1.337 0.000 0.000) 1.337 18.216 ( 0.111 0.000 0.000) 0.111 18.217 ( 0.148 0.000 0.000) 0.148 19.225 ( 3.960 0.000 0.000) 3.960 20.025 ( -5.526 0.000 0.000) 5.526 20.263 ( 1.743 0.000 0.000) 1.743 20.378 ( -0.700 0.000 0.000) 0.700 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 23.501 0.000 0.000) 23.501 1.251 ( 26.289 0.000 0.000) 26.289 2.003 ( 33.940 0.000 0.000) 33.940 2.237 ( -10.972 0.000 0.000) 10.972 2.288 ( -3.064 0.000 0.000) 3.064 2.594 ( 3.563 0.000 0.000) 3.563 2.686 ( 4.469 0.000 0.000) 4.469 2.733 ( 6.454 0.000 0.000) 6.454 2.741 ( 9.169 0.000 0.000) 9.169 3.143 ( -10.252 0.000 0.000) 10.252 3.193 ( 12.412 0.000 0.000) 12.412 3.513 ( 1.466 0.000 0.000) 1.466 3.595 ( -0.665 0.000 0.000) 0.665 3.741 ( 0.915 0.000 0.000) 0.915 3.956 ( -5.725 0.000 0.000) 5.725 4.342 ( -6.279 0.000 0.000) 6.279 4.403 ( 15.609 0.000 0.000) 15.609 4.467 ( -12.017 0.000 0.000) 12.017 4.914 ( -9.100 0.000 0.000) 9.100 5.076 ( -10.226 0.000 0.000) 10.226 5.136 ( 3.854 0.000 0.000) 3.854 5.162 ( -6.378 0.000 0.000) 6.378 5.231 ( -19.084 0.000 0.000) 19.084 5.570 ( 10.305 0.000 0.000) 10.305 5.764 ( -10.581 0.000 0.000) 10.581 5.943 ( 3.177 0.000 0.000) 3.177 6.356 ( -12.359 0.000 0.000) 12.359 6.492 ( 6.121 0.000 0.000) 6.121 6.512 ( -14.788 0.000 0.000) 14.788 6.839 ( -1.989 0.000 0.000) 1.989 6.908 ( -2.956 0.000 0.000) 2.956 6.965 ( -5.109 0.000 0.000) 5.109 8.285 ( 25.085 0.000 0.000) 25.085 8.362 ( 5.696 0.000 0.000) 5.696 8.618 ( -1.898 0.000 0.000) 1.898 9.571 ( -12.713 0.000 0.000) 12.713 9.864 ( 10.042 0.000 0.000) 10.042 9.956 ( 7.702 0.000 0.000) 7.702 10.163 ( 6.572 0.000 0.000) 6.572 10.202 ( 3.334 0.000 0.000) 3.334 10.333 ( -0.366 0.000 0.000) 0.366 10.510 ( -8.080 0.000 0.000) 8.080 11.146 ( 9.987 0.000 0.000) 9.987 11.923 ( -4.687 0.000 0.000) 4.687 12.312 ( -2.497 0.000 0.000) 2.497 12.380 ( -6.412 0.000 0.000) 6.412 17.544 ( 1.684 0.000 0.000) 1.684 17.693 ( -2.275 0.000 0.000) 2.275 18.219 ( 0.154 0.000 0.000) 0.154 18.220 ( 0.160 0.000 0.000) 0.160 19.343 ( 7.013 0.000 0.000) 7.013 19.881 ( -7.894 0.000 0.000) 7.894 20.294 ( 1.232 0.000 0.000) 1.232 20.358 ( -1.034 0.000 0.000) 1.034 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 20.454 0.000 0.000) 20.454 1.739 ( 19.468 0.000 0.000) 19.468 1.944 ( -16.536 0.000 0.000) 16.536 2.062 ( -11.120 0.000 0.000) 11.120 2.536 ( 9.822 0.000 0.000) 9.822 2.631 ( -0.678 0.000 0.000) 0.678 2.799 ( 6.198 0.000 0.000) 6.198 2.894 ( 8.206 0.000 0.000) 8.206 2.949 ( -8.062 0.000 0.000) 8.062 2.983 ( 5.183 0.000 0.000) 5.183 3.431 ( 14.460 0.000 0.000) 14.460 3.548 ( 1.672 0.000 0.000) 1.672 3.577 ( -1.081 0.000 0.000) 1.081 3.708 ( -6.460 0.000 0.000) 6.460 3.973 ( 8.319 0.000 0.000) 8.319 4.197 ( -12.285 0.000 0.000) 12.285 4.315 ( 4.806 0.000 0.000) 4.806 4.610 ( -20.107 0.000 0.000) 20.107 4.685 ( 10.633 0.000 0.000) 10.633 4.876 ( -8.596 0.000 0.000) 8.596 4.943 ( -4.073 0.000 0.000) 4.073 4.993 ( -7.134 0.000 0.000) 7.134 5.267 ( 9.281 0.000 0.000) 9.281 5.511 ( -12.717 0.000 0.000) 12.717 5.821 ( 12.867 0.000 0.000) 12.867 6.046 ( 6.706 0.000 0.000) 6.706 6.094 ( -12.700 0.000 0.000) 12.700 6.234 ( -11.166 0.000 0.000) 11.166 6.661 ( 8.836 0.000 0.000) 8.836 6.818 ( 0.195 0.000 0.000) 0.195 6.835 ( -7.306 0.000 0.000) 7.306 6.848 ( -2.425 0.000 0.000) 2.425 8.474 ( 4.795 0.000 0.000) 4.795 8.561 ( -3.436 0.000 0.000) 3.436 8.799 ( 23.015 0.000 0.000) 23.015 9.240 ( -18.493 0.000 0.000) 18.493 10.072 ( 8.563 0.000 0.000) 8.563 10.098 ( 4.976 0.000 0.000) 4.976 10.224 ( 0.411 0.000 0.000) 0.411 10.269 ( 2.796 0.000 0.000) 2.796 10.315 ( -1.493 0.000 0.000) 1.493 10.328 ( -8.694 0.000 0.000) 8.694 11.443 ( 16.380 0.000 0.000) 16.380 11.757 ( -11.823 0.000 0.000) 11.823 12.262 ( -1.677 0.000 0.000) 1.677 12.269 ( -2.953 0.000 0.000) 2.953 17.587 ( 2.342 0.000 0.000) 2.342 17.640 ( -2.604 0.000 0.000) 2.604 18.222 ( 0.093 0.000 0.000) 0.093 18.222 ( 0.044 0.000 0.000) 0.044 19.512 ( 8.697 0.000 0.000) 8.697 19.700 ( -8.953 0.000 0.000) 8.953 20.317 ( 0.936 0.000 0.000) 0.936 20.337 ( -0.995 0.000 0.000) 0.995 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 17.454 17.454 0.000) 24.684 0.783 ( 18.405 18.405 0.000) 26.029 1.543 ( 32.382 32.382 0.000) 45.796 2.351 ( -3.729 -3.729 0.000) 5.274 2.361 ( -4.217 -4.217 0.000) 5.963 2.520 ( -0.465 -0.465 0.000) 0.657 2.548 ( 3.263 3.263 0.000) 4.614 2.633 ( 1.839 1.839 0.000) 2.601 2.870 ( 8.500 8.500 0.000) 12.020 2.929 ( 7.876 7.876 0.000) 11.138 3.354 ( -4.522 -4.522 0.000) 6.395 3.438 ( -3.153 -3.153 0.000) 4.460 3.565 ( -0.710 -0.710 0.000) 1.005 3.750 ( 1.905 1.905 0.000) 2.695 3.988 ( -7.097 -7.097 0.000) 10.037 4.212 ( 10.986 10.986 0.000) 15.536 4.431 ( -8.817 -8.817 0.000) 12.468 4.624 ( -5.337 -5.337 0.000) 7.548 5.006 ( -6.683 -6.683 0.000) 9.451 5.076 ( 0.371 0.371 0.000) 0.525 5.242 ( 4.533 4.533 0.000) 6.411 5.308 ( -1.699 -1.699 0.000) 2.403 5.341 ( -1.226 -1.226 0.000) 1.734 5.651 ( -1.570 -1.570 0.000) 2.221 5.875 ( -5.759 -5.759 0.000) 8.145 5.934 ( 0.810 0.810 0.000) 1.145 5.938 ( -17.926 -17.926 0.000) 25.352 6.520 ( -11.572 -11.572 0.000) 16.365 6.718 ( 0.010 0.010 0.000) 0.014 6.771 ( -12.609 -12.609 0.000) 17.832 6.984 ( -4.352 -4.352 0.000) 6.155 7.217 ( 8.082 8.082 0.000) 11.430 7.885 ( 12.024 12.024 0.000) 17.004 8.350 ( 7.993 7.993 0.000) 11.304 8.840 ( 7.701 7.701 0.000) 10.891 9.707 ( -6.267 -6.267 0.000) 8.863 9.779 ( 7.648 7.648 0.000) 10.815 9.839 ( 4.234 4.234 0.000) 5.988 10.009 ( 5.663 5.663 0.000) 8.009 10.159 ( 1.809 1.809 0.000) 2.558 10.334 ( -0.091 -0.091 0.000) 0.129 10.602 ( -4.739 -4.739 0.000) 6.702 10.811 ( -7.669 -7.669 0.000) 10.845 12.122 ( -11.513 -11.513 0.000) 16.282 12.266 ( 10.372 10.372 0.000) 14.669 12.625 ( 4.347 4.347 0.000) 6.147 17.526 ( 0.877 0.877 0.000) 1.240 17.721 ( -1.031 -1.031 0.000) 1.458 18.212 ( -0.138 -0.138 0.000) 0.195 18.222 ( 0.190 0.190 0.000) 0.269 19.198 ( 0.623 0.623 0.000) 0.880 19.959 ( -5.773 -5.773 0.000) 8.165 20.297 ( 1.966 1.966 0.000) 2.781 20.387 ( 0.156 0.156 0.000) 0.221 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 20.144 9.407 0.000) 22.233 1.290 ( 25.810 5.876 0.000) 26.470 2.167 ( 16.913 11.509 0.000) 20.458 2.219 ( -9.428 -1.830 0.000) 9.604 2.290 ( 4.096 0.806 0.000) 4.175 2.555 ( 3.583 -4.338 0.000) 5.626 2.637 ( 4.637 2.197 0.000) 5.131 2.691 ( 3.735 0.574 0.000) 3.779 3.016 ( 7.886 14.607 0.000) 16.600 3.150 ( -10.945 0.266 0.000) 10.948 3.222 ( 15.534 4.354 0.000) 16.133 3.465 ( 2.895 -5.446 0.000) 6.167 3.567 ( 0.285 -0.591 0.000) 0.656 3.726 ( -7.570 -4.072 0.000) 8.596 3.862 ( 0.872 -5.218 0.000) 5.290 4.316 ( -1.627 -0.262 0.000) 1.648 4.443 ( -11.242 -3.650 0.000) 11.820 4.458 ( 11.466 4.475 0.000) 12.309 4.835 ( -8.594 -7.456 0.000) 11.377 5.034 ( -6.328 -3.117 0.000) 7.054 5.183 ( -11.608 1.686 0.000) 11.730 5.185 ( -2.283 3.404 0.000) 4.099 5.407 ( -19.866 14.028 0.000) 24.320 5.443 ( 4.460 -9.889 0.000) 10.848 5.668 ( 1.667 -23.053 0.000) 23.113 5.744 ( -4.350 -1.986 0.000) 4.782 6.197 ( 13.285 -15.725 0.000) 20.586 6.273 ( -11.243 -6.899 0.000) 13.190 6.422 ( -16.869 -13.218 0.000) 21.431 6.783 ( 5.105 4.226 0.000) 6.627 6.881 ( -5.880 -6.947 0.000) 9.101 7.236 ( -4.475 18.394 0.000) 18.930 8.273 ( 22.373 -0.444 0.000) 22.378 8.519 ( 7.576 12.063 0.000) 14.245 8.876 ( -2.459 18.411 0.000) 18.574 9.508 ( -12.506 -5.926 0.000) 13.839 9.912 ( 6.586 4.239 0.000) 7.832 10.006 ( 8.458 4.100 0.000) 9.400 10.182 ( 7.282 2.100 0.000) 7.579 10.209 ( 2.728 0.694 0.000) 2.815 10.328 ( -0.563 -0.472 0.000) 0.735 10.478 ( -6.393 -3.183 0.000) 7.142 10.803 ( 7.087 -19.833 0.000) 21.061 11.828 ( -15.321 -15.369 0.000) 21.701 12.436 ( 5.716 17.581 0.000) 18.487 12.654 ( -0.863 13.999 0.000) 14.025 17.553 ( 1.672 0.881 0.000) 1.890 17.689 ( -1.884 -0.330 0.000) 1.913 18.211 ( 0.101 -0.405 0.000) 0.418 18.223 ( -0.020 0.016 0.000) 0.025 19.272 ( 5.808 -4.565 0.000) 7.388 19.804 ( -8.485 -6.686 0.000) 10.803 20.329 ( 1.085 2.301 0.000) 2.544 20.379 ( -0.714 1.380 0.000) 1.554 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 18.544 4.880 0.000) 19.175 1.782 ( 19.488 4.256 0.000) 19.948 1.961 ( -14.862 1.462 0.000) 14.933 2.091 ( -10.107 2.563 0.000) 10.427 2.553 ( 7.080 0.928 0.000) 7.140 2.626 ( 0.160 -0.975 0.000) 0.988 2.792 ( 5.826 -0.517 0.000) 5.848 2.800 ( 12.599 -2.571 0.000) 12.859 2.942 ( -8.486 -0.554 0.000) 8.504 3.052 ( -7.772 2.432 0.000) 8.143 3.526 ( 2.550 -2.818 0.000) 3.800 3.528 ( 11.628 7.617 0.000) 13.900 3.563 ( -0.892 -0.932 0.000) 1.291 3.635 ( 0.112 -5.358 0.000) 5.359 3.966 ( 7.634 -1.234 0.000) 7.733 4.178 ( -12.260 -2.913 0.000) 12.602 4.390 ( 9.436 7.891 0.000) 12.300 4.654 ( -10.272 -1.086 0.000) 10.330 4.674 ( 8.952 -0.989 0.000) 9.007 4.855 ( -8.751 -2.285 0.000) 9.044 4.933 ( -8.145 -5.027 0.000) 9.571 4.984 ( -15.028 6.806 0.000) 16.498 5.236 ( 5.874 -2.142 0.000) 6.252 5.393 ( -7.559 -8.452 0.000) 11.339 5.812 ( 9.876 -17.928 0.000) 20.468 5.814 ( 9.350 -1.161 0.000) 9.422 6.039 ( -11.111 -4.289 0.000) 11.910 6.066 ( -14.104 -14.596 0.000) 20.297 6.497 ( 12.322 -12.469 0.000) 17.531 6.725 ( -9.106 -9.185 0.000) 12.933 6.921 ( 7.699 11.708 0.000) 14.013 7.093 ( -8.142 17.504 0.000) 19.305 8.666 ( 6.376 15.313 0.000) 16.588 8.754 ( 22.174 -4.089 0.000) 22.548 8.789 ( -5.217 18.085 0.000) 18.822 9.183 ( -18.127 -5.332 0.000) 18.895 10.055 ( 6.267 -1.115 0.000) 6.366 10.128 ( 1.316 1.197 0.000) 1.779 10.260 ( 2.451 3.526 0.000) 4.294 10.266 ( 2.434 -0.273 0.000) 2.449 10.307 ( -1.475 -0.652 0.000) 1.612 10.350 ( -5.474 2.446 0.000) 5.996 11.089 ( 17.822 -23.019 0.000) 29.111 11.477 ( -17.933 -20.516 0.000) 27.249 12.534 ( 3.961 21.184 0.000) 21.551 12.609 ( -3.081 19.552 0.000) 19.793 17.595 ( 2.224 0.750 0.000) 2.347 17.644 ( -2.325 0.348 0.000) 2.351 18.215 ( 0.258 -0.457 0.000) 0.525 18.221 ( -0.217 -0.266 0.000) 0.343 19.425 ( 8.372 -6.827 0.000) 10.803 19.614 ( -9.225 -7.313 0.000) 11.772 20.347 ( 0.710 2.154 0.000) 2.268 20.362 ( -0.785 1.858 0.000) 2.017 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 13.766 13.766 0.000) 19.468 1.543 ( 17.231 17.231 0.000) 24.368 2.149 ( -5.078 -5.078 0.000) 7.182 2.226 ( -2.189 -2.189 0.000) 3.096 2.464 ( 10.572 10.572 0.000) 14.951 2.511 ( 0.266 0.266 0.000) 0.376 2.718 ( 2.164 2.164 0.000) 3.060 2.725 ( 5.184 5.184 0.000) 7.331 3.103 ( -6.114 -6.114 0.000) 8.646 3.243 ( 6.415 6.415 0.000) 9.072 3.372 ( -0.520 -0.520 0.000) 0.736 3.408 ( 3.543 3.543 0.000) 5.011 3.557 ( -1.261 -1.261 0.000) 1.783 3.564 ( -0.538 -0.538 0.000) 0.761 3.852 ( 2.075 2.075 0.000) 2.934 4.288 ( -10.902 -10.902 0.000) 15.418 4.396 ( 9.008 9.008 0.000) 12.740 4.558 ( 4.537 4.537 0.000) 6.416 4.633 ( -10.092 -10.092 0.000) 14.272 4.935 ( -6.819 -6.819 0.000) 9.643 5.033 ( -19.256 -19.256 0.000) 27.232 5.225 ( -2.397 -2.397 0.000) 3.389 5.279 ( -1.509 -1.509 0.000) 2.134 5.370 ( 2.119 2.119 0.000) 2.997 5.671 ( -0.814 -0.814 0.000) 1.151 5.712 ( 0.175 0.175 0.000) 0.247 5.918 ( -1.658 -1.658 0.000) 2.345 6.070 ( -17.400 -17.400 0.000) 24.608 6.112 ( -8.073 -8.073 0.000) 11.416 6.713 ( -9.129 -9.129 0.000) 12.910 6.969 ( 11.863 11.863 0.000) 16.776 7.528 ( 6.173 6.173 0.000) 8.730 8.338 ( 8.868 8.868 0.000) 12.541 8.782 ( 12.094 12.094 0.000) 17.103 9.179 ( 7.663 7.663 0.000) 10.837 9.321 ( -11.748 -11.748 0.000) 16.614 9.994 ( 1.791 1.791 0.000) 2.533 10.117 ( 7.167 7.167 0.000) 10.136 10.230 ( 1.262 1.262 0.000) 1.785 10.276 ( 6.184 6.184 0.000) 8.745 10.313 ( -0.929 -0.929 0.000) 1.313 10.345 ( -7.129 -7.129 0.000) 10.082 10.572 ( -2.079 -2.079 0.000) 2.940 11.448 ( -19.411 -19.411 0.000) 27.451 12.755 ( 11.578 11.578 0.000) 16.374 12.889 ( 7.671 7.671 0.000) 10.848 17.580 ( 1.555 1.555 0.000) 2.199 17.677 ( -0.880 -0.880 0.000) 1.244 18.205 ( -0.172 -0.172 0.000) 0.244 18.220 ( -0.301 -0.301 0.000) 0.426 19.222 ( 0.379 0.379 0.000) 0.536 19.629 ( -9.201 -9.201 0.000) 13.013 20.367 ( 1.187 1.187 0.000) 1.679 20.397 ( 0.211 0.211 0.000) 0.298 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 13.529 7.525 0.000) 15.481 1.924 ( 15.958 8.845 0.000) 18.246 1.993 ( -9.856 1.102 0.000) 9.918 2.149 ( -5.919 2.108 0.000) 6.283 2.558 ( 4.749 0.740 0.000) 4.807 2.624 ( 2.055 2.431 0.000) 3.183 2.792 ( 5.018 0.901 0.000) 5.098 2.839 ( 7.230 4.417 0.000) 8.472 2.933 ( -8.203 -0.231 0.000) 8.206 3.089 ( -15.100 1.311 0.000) 15.157 3.433 ( 4.681 -5.181 0.000) 6.983 3.517 ( 10.884 -5.933 0.000) 12.396 3.525 ( -3.354 -3.212 0.000) 4.644 3.668 ( 0.464 4.511 0.000) 4.535 3.900 ( 2.426 -5.464 0.000) 5.979 4.027 ( -11.137 -11.918 0.000) 16.311 4.501 ( -0.539 -9.429 0.000) 9.444 4.600 ( -4.388 2.259 0.000) 4.935 4.649 ( 4.506 -1.181 0.000) 4.658 4.771 ( -7.313 -5.248 0.000) 9.001 4.814 ( 14.392 4.939 0.000) 15.216 5.206 ( 1.624 -0.618 0.000) 1.737 5.258 ( -2.299 -3.245 0.000) 3.977 5.293 ( -24.049 18.962 0.000) 30.625 5.505 ( 8.915 -8.454 0.000) 12.286 5.739 ( -13.363 -13.862 0.000) 19.254 5.780 ( 6.023 -1.526 0.000) 6.213 5.937 ( -8.252 -5.095 0.000) 9.698 6.182 ( 15.652 -17.354 0.000) 23.370 6.484 ( -12.646 -13.451 0.000) 18.462 7.240 ( 13.006 16.877 0.000) 21.307 7.480 ( -8.588 17.079 0.000) 19.116 8.645 ( 17.908 -5.333 0.000) 18.686 9.019 ( -13.436 -6.842 0.000) 15.077 9.019 ( 6.971 13.744 0.000) 15.411 9.190 ( -5.211 17.826 0.000) 18.572 10.029 ( 2.786 -1.365 0.000) 3.102 10.121 ( -5.454 -1.268 0.000) 5.599 10.260 ( 1.464 -0.193 0.000) 1.477 10.290 ( -1.302 -0.946 0.000) 1.610 10.355 ( 5.721 3.066 0.000) 6.491 10.408 ( 1.849 1.776 0.000) 2.564 10.666 ( 12.597 -13.804 0.000) 18.688 11.031 ( -19.586 -20.616 0.000) 28.436 12.929 ( 5.153 14.977 0.000) 15.838 12.976 ( 0.763 13.958 0.000) 13.979 17.616 ( 1.798 1.139 0.000) 2.128 17.652 ( -1.502 0.281 0.000) 1.528 18.205 ( 0.207 -0.450 0.000) 0.495 18.212 ( -0.412 -0.498 0.000) 0.647 19.287 ( 5.450 -5.227 0.000) 7.551 19.438 ( -8.500 -8.433 0.000) 11.973 20.383 ( 0.526 1.120 0.000) 1.238 20.393 ( -0.408 0.844 0.000) 0.937 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 6.285 6.285 0.000) 8.888 1.986 ( -2.196 -2.196 0.000) 3.105 2.099 ( 5.948 5.948 0.000) 8.412 2.162 ( -0.841 -0.841 0.000) 1.190 2.654 ( 8.337 8.337 0.000) 11.790 2.721 ( 4.384 4.384 0.000) 6.199 2.839 ( 3.493 3.493 0.000) 4.940 2.912 ( -2.441 -2.441 0.000) 3.452 2.919 ( 2.790 2.790 0.000) 3.945 3.047 ( -7.536 -7.536 0.000) 10.657 3.363 ( -0.068 -0.068 0.000) 0.096 3.430 ( -5.081 -5.081 0.000) 7.186 3.433 ( 2.264 2.264 0.000) 3.201 3.651 ( -14.367 -14.367 0.000) 20.318 3.742 ( 0.733 0.733 0.000) 1.037 3.809 ( -5.482 -5.482 0.000) 7.753 4.392 ( -0.168 -0.168 0.000) 0.238 4.465 ( -6.506 -6.506 0.000) 9.201 4.636 ( 0.245 0.245 0.000) 0.346 4.672 ( -3.390 -3.390 0.000) 4.795 5.203 ( 22.268 22.268 0.000) 31.491 5.210 ( 1.002 1.002 0.000) 1.417 5.231 ( -0.640 -0.640 0.000) 0.905 5.447 ( 2.359 2.359 0.000) 3.336 5.503 ( -7.825 -7.825 0.000) 11.066 5.651 ( -0.248 -0.248 0.000) 0.351 5.772 ( 1.215 1.215 0.000) 1.719 5.834 ( -4.333 -4.333 0.000) 6.128 5.837 ( -1.392 -1.392 0.000) 1.969 6.158 ( -17.298 -17.298 0.000) 24.463 7.573 ( 13.156 13.156 0.000) 18.606 7.711 ( 2.282 2.282 0.000) 3.227 8.601 ( 3.293 3.293 0.000) 4.657 8.781 ( -11.615 -11.615 0.000) 16.425 9.346 ( 12.867 12.867 0.000) 18.196 9.457 ( 4.791 4.791 0.000) 6.776 10.005 ( -0.255 -0.255 0.000) 0.361 10.062 ( -5.127 -5.127 0.000) 7.250 10.260 ( 0.250 0.250 0.000) 0.354 10.271 ( -0.752 -0.752 0.000) 1.064 10.317 ( 2.209 2.209 0.000) 3.125 10.441 ( -2.401 -2.401 0.000) 3.395 10.577 ( 0.750 0.750 0.000) 1.060 10.662 ( -11.415 -11.415 0.000) 16.143 13.150 ( 5.791 5.791 0.000) 8.190 13.169 ( 4.103 4.103 0.000) 5.803 17.639 ( 0.938 0.938 0.000) 1.326 17.652 ( -0.286 -0.286 0.000) 0.405 18.199 ( -0.077 -0.077 0.000) 0.109 18.202 ( -0.364 -0.364 0.000) 0.514 19.230 ( 0.044 0.044 0.000) 0.062 19.288 ( -5.266 -5.266 0.000) 7.447 20.397 ( 0.302 0.302 0.000) 0.427 20.400 ( -0.015 -0.015 0.000) 0.021 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 0.000 26.823) 26.823 0.579 ( 0.000 0.000 26.823) 26.823 1.214 ( -0.000 -0.000 54.880) 54.880 2.399 ( -0.000 -0.000 -5.158) 5.158 2.418 ( 0.000 0.000 -4.549) 4.549 2.418 ( 0.000 0.000 -4.549) 4.549 2.588 ( 0.000 0.000 -0.793) 0.793 2.588 ( 0.000 0.000 -0.793) 0.793 2.652 ( 0.000 0.000 0.094) 0.094 3.464 ( -0.000 -0.000 2.530) 2.530 3.490 ( 0.000 0.000 2.280) 2.280 3.522 ( -0.000 0.000 -4.324) 4.324 3.522 ( 0.000 0.000 -4.324) 4.324 3.705 ( 0.000 0.000 -10.916) 10.916 3.821 ( 0.000 0.000 5.700) 5.700 3.821 ( 0.000 -0.000 5.700) 5.700 4.691 ( 0.000 0.000 -2.324) 2.324 4.691 ( 0.000 0.000 -2.324) 2.324 4.854 ( 0.000 0.000 -0.055) 0.055 5.065 ( 0.000 0.000 3.043) 3.043 5.260 ( -0.000 -0.000 8.127) 8.127 5.426 ( -0.000 -0.000 1.233) 1.233 5.426 ( 0.000 0.000 1.233) 1.233 5.718 ( 0.000 0.000 6.582) 6.582 5.718 ( 0.000 0.000 6.582) 6.582 6.215 ( 0.000 0.000 5.282) 5.282 6.240 ( 0.000 0.000 -14.767) 14.767 6.460 ( 0.000 0.000 -19.096) 19.096 6.460 ( 0.000 0.000 -19.096) 19.096 7.027 ( 0.000 0.000 10.773) 10.773 7.083 ( 0.000 0.000 0.038) 0.038 7.454 ( 0.000 0.000 22.521) 22.521 7.454 ( -0.000 -0.000 22.521) 22.521 8.151 ( 0.000 0.000 -2.669) 2.669 8.525 ( 0.000 0.000 -8.647) 8.647 9.599 ( 0.000 0.000 0.708) 0.708 9.599 ( -0.000 -0.000 0.708) 0.708 9.800 ( 0.000 -0.000 -6.855) 6.855 9.800 ( 0.000 0.000 -6.855) 6.855 9.959 ( -0.000 -0.000 10.436) 10.436 10.035 ( -0.000 -0.000 -6.907) 6.907 10.682 ( 0.000 0.000 -2.807) 2.807 11.112 ( 0.000 0.000 7.898) 7.898 11.510 ( 0.000 0.000 3.301) 3.301 12.374 ( -0.000 -0.000 0.372) 0.372 12.374 ( 0.000 0.000 0.372) 0.372 17.631 ( 0.000 0.000 11.402) 11.402 18.113 ( 0.000 0.000 -8.636) 8.636 18.113 ( -0.000 -0.000 -8.636) 8.636 19.214 ( 0.000 0.000 2.366) 2.366 19.214 ( 0.000 0.000 2.366) 2.366 20.092 ( 0.000 0.000 -0.072) 0.072 20.301 ( 0.000 0.000 -7.878) 7.878 20.348 ( -0.000 -0.000 -0.418) 0.418 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 21.352 0.000 16.627) 27.062 0.902 ( 19.932 0.000 20.213) 28.387 1.531 ( 28.540 0.000 37.559) 47.172 2.319 ( -5.283 0.000 -6.587) 8.444 2.363 ( -4.266 0.000 -3.116) 5.283 2.495 ( 4.609 0.000 -2.485) 5.236 2.565 ( 1.576 0.000 -0.271) 1.599 2.615 ( 2.600 0.000 -1.439) 2.972 2.810 ( 6.350 0.000 2.553) 6.844 2.991 ( -6.499 0.000 10.540) 12.382 3.349 ( -9.278 0.000 -2.029) 9.497 3.499 ( 0.947 0.000 0.733) 1.198 3.563 ( -0.039 0.000 -2.985) 2.985 3.746 ( 1.117 0.000 0.384) 1.181 3.988 ( 13.507 0.000 -4.425) 14.214 4.073 ( 2.527 0.000 0.428) 2.563 4.555 ( -14.164 0.000 -1.758) 14.272 4.637 ( -5.014 0.000 -1.859) 5.347 4.916 ( 1.844 0.000 -10.435) 10.597 5.100 ( 1.666 0.000 2.588) 3.078 5.156 ( -7.017 0.000 6.121) 9.312 5.458 ( 0.361 0.000 0.358) 0.509 5.513 ( 5.392 0.000 11.567) 12.762 5.657 ( -4.348 0.000 10.697) 11.547 5.863 ( 4.514 0.000 -0.369) 4.529 6.006 ( -7.537 0.000 3.557) 8.334 6.198 ( -1.194 0.000 -12.420) 12.478 6.427 ( -2.550 0.000 -17.203) 17.391 6.785 ( -9.860 0.000 4.648) 10.901 7.038 ( -4.081 0.000 0.207) 4.086 7.185 ( 12.654 0.000 -0.197) 12.656 7.306 ( 11.596 0.000 -7.398) 13.755 7.312 ( -11.223 0.000 19.902) 22.848 8.225 ( 5.518 0.000 -1.544) 5.730 8.669 ( 6.512 0.000 -1.943) 6.795 9.669 ( 5.588 0.000 -1.108) 5.697 9.753 ( 5.665 0.000 -4.951) 7.523 9.829 ( -1.705 0.000 0.222) 1.719 9.969 ( 4.861 0.000 3.936) 6.255 10.051 ( 1.740 0.000 -7.248) 7.453 10.078 ( 19.944 0.000 -13.283) 23.963 10.648 ( -3.654 0.000 -1.277) 3.871 11.133 ( 2.436 0.000 8.507) 8.849 11.571 ( 4.916 0.000 -13.699) 14.554 12.343 ( -2.886 0.000 -0.959) 3.041 12.347 ( -3.249 0.000 -2.019) 3.825 17.646 ( 1.486 0.000 11.925) 12.017 18.116 ( 0.240 0.000 -8.540) 8.543 18.117 ( 0.283 0.000 -8.440) 8.445 18.634 ( -33.044 0.000 35.865) 48.767 19.252 ( 3.585 0.000 2.021) 4.115 20.073 ( -4.971 0.000 2.722) 5.668 20.245 ( -2.161 0.000 -1.437) 2.595 20.295 ( -0.557 0.000 -7.727) 7.747 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 16.748 0.000 15.222) 22.632 1.336 ( 22.371 0.000 7.659) 23.646 2.175 ( -8.267 0.000 -4.546) 9.435 2.202 ( 26.937 0.000 16.602) 31.642 2.267 ( -3.136 0.000 -2.068) 3.756 2.588 ( 3.653 0.000 -1.418) 3.918 2.648 ( 6.295 0.000 -0.462) 6.311 2.704 ( 5.897 0.000 -2.687) 6.480 2.841 ( 3.348 0.000 6.306) 7.140 3.154 ( -9.004 0.000 0.703) 9.031 3.172 ( 13.464 0.000 -0.448) 13.471 3.533 ( 2.102 0.000 1.715) 2.713 3.574 ( 1.640 0.000 -1.205) 2.035 3.764 ( 0.592 0.000 1.834) 1.927 4.029 ( -5.007 0.000 5.063) 7.120 4.272 ( 8.957 0.000 -6.512) 11.074 4.295 ( -7.978 0.000 -4.366) 9.094 4.508 ( -3.654 0.000 0.092) 3.655 4.876 ( -3.447 0.000 -7.550) 8.300 4.965 ( -9.005 0.000 5.094) 10.346 5.077 ( -9.874 0.000 -2.764) 10.253 5.382 ( -2.550 0.000 8.199) 8.586 5.438 ( -13.896 0.000 14.279) 19.925 5.673 ( 6.048 0.000 9.561) 11.313 5.841 ( -9.432 0.000 6.921) 11.699 5.925 ( 5.040 0.000 0.181) 5.044 6.277 ( 5.942 0.000 -5.116) 7.841 6.385 ( -0.696 0.000 -8.539) 8.567 6.593 ( -4.073 0.000 3.849) 5.604 6.914 ( -7.732 0.000 1.661) 7.909 6.999 ( -11.259 0.000 8.957) 14.387 7.065 ( -10.923 0.000 12.059) 16.271 7.924 ( 25.860 0.000 -23.112) 34.683 8.335 ( 4.286 0.000 -2.424) 4.923 8.786 ( 6.080 0.000 7.156) 9.390 9.634 ( -11.317 0.000 2.859) 11.673 9.856 ( 7.754 0.000 0.676) 7.783 9.867 ( 5.180 0.000 -7.786) 9.352 10.059 ( 1.588 0.000 -7.691) 7.854 10.193 ( 10.356 0.000 -1.027) 10.407 10.351 ( 6.633 0.000 1.277) 6.754 10.522 ( -7.957 0.000 1.208) 8.048 11.243 ( 8.604 0.000 8.172) 11.866 11.683 ( 5.116 0.000 -20.700) 21.323 12.221 ( -8.366 0.000 -5.750) 10.152 12.254 ( -5.455 0.000 -4.948) 7.364 17.694 ( 3.085 0.000 13.581) 13.927 18.121 ( -1.234 0.000 -3.217) 3.445 18.122 ( 0.291 0.000 -8.338) 8.343 18.147 ( -13.580 0.000 26.383) 29.673 19.362 ( 6.631 0.000 1.328) 6.763 19.913 ( -8.829 0.000 2.658) 9.221 20.244 ( 0.606 0.000 -4.607) 4.646 20.280 ( -0.757 0.000 -7.292) 7.331 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 13.177 0.000 5.141) 14.145 1.716 ( 9.548 0.000 -0.476) 9.560 2.007 ( -4.165 0.000 4.428) 6.079 2.121 ( -8.426 0.000 3.888) 9.280 2.570 ( 7.096 0.000 2.449) 7.507 2.632 ( 0.120 0.000 -0.761) 0.770 2.808 ( 7.530 0.000 1.575) 7.693 2.849 ( 7.110 0.000 -3.495) 7.923 2.941 ( 1.068 0.000 -2.828) 3.022 2.972 ( -8.166 0.000 2.444) 8.524 3.487 ( 16.553 0.000 5.987) 17.602 3.582 ( 2.377 0.000 2.514) 3.460 3.619 ( 0.548 0.000 2.310) 2.374 3.739 ( -4.837 0.000 2.663) 5.522 3.997 ( 4.788 0.000 1.992) 5.186 4.169 ( -10.485 0.000 -2.425) 10.761 4.263 ( 6.542 0.000 -4.636) 8.018 4.608 ( -19.286 0.000 0.253) 19.287 4.698 ( 9.924 0.000 0.590) 9.941 4.821 ( -1.541 0.000 -1.631) 2.244 4.897 ( -2.430 0.000 -0.619) 2.508 5.081 ( -16.916 0.000 5.097) 17.667 5.438 ( 6.438 0.000 11.966) 13.588 5.623 ( -10.333 0.000 9.791) 14.235 5.844 ( 8.731 0.000 3.788) 9.517 5.979 ( -2.409 0.000 2.816) 3.706 6.361 ( 3.510 0.000 12.630) 13.109 6.400 ( 0.909 0.000 10.466) 10.505 6.660 ( 7.794 0.000 0.382) 7.803 6.748 ( -5.692 0.000 -2.847) 6.364 6.787 ( -7.203 0.000 -3.744) 8.118 6.861 ( -8.964 0.000 1.825) 9.148 8.307 ( 9.887 0.000 -15.875) 18.702 8.389 ( 0.365 0.000 -6.877) 6.886 8.990 ( 14.022 0.000 9.760) 17.084 9.331 ( -16.468 0.000 6.171) 17.586 9.960 ( 3.337 0.000 -9.512) 10.080 9.988 ( 1.937 0.000 -7.236) 7.491 10.126 ( 7.088 0.000 -3.470) 7.892 10.322 ( -9.744 0.000 -0.010) 9.744 10.365 ( 5.311 0.000 3.976) 6.634 10.420 ( -0.169 0.000 6.518) 6.520 11.493 ( 13.940 0.000 4.555) 14.666 11.725 ( -4.333 0.000 -4.827) 6.487 12.062 ( -3.011 0.000 -14.048) 14.367 12.125 ( -6.123 0.000 -11.529) 13.054 17.779 ( 5.000 0.000 16.719) 17.450 17.913 ( -7.987 0.000 22.243) 23.633 18.127 ( 0.156 0.000 -8.180) 8.181 18.128 ( 0.072 0.000 -8.162) 8.162 19.525 ( 8.665 0.000 0.968) 8.719 19.718 ( -9.410 0.000 1.395) 9.513 20.255 ( 0.443 0.000 -5.705) 5.723 20.266 ( -0.595 0.000 -6.605) 6.632 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 14.360 14.360 14.784) 25.120 1.091 ( 12.348 12.348 19.993) 26.546 1.823 ( 23.235 23.235 24.601) 41.048 2.246 ( -4.365 -4.365 -6.345) 8.852 2.391 ( -2.620 -2.620 -0.060) 3.706 2.488 ( 2.968 2.968 -4.556) 6.194 2.529 ( 0.093 0.093 0.373) 0.396 2.729 ( 4.881 4.881 2.784) 7.443 2.907 ( -0.214 -0.214 7.158) 7.165 2.916 ( 7.956 7.956 -1.194) 11.315 3.369 ( -2.984 -2.984 -5.696) 7.089 3.392 ( -2.559 -2.559 3.284) 4.887 3.567 ( -0.330 -0.330 0.508) 0.690 3.780 ( 1.909 1.909 1.500) 3.088 4.039 ( -3.521 -3.521 3.795) 6.260 4.118 ( 9.776 9.776 -6.336) 15.208 4.403 ( -10.190 -10.190 -2.521) 14.630 4.605 ( -3.993 -3.993 -1.340) 5.804 4.937 ( -0.178 -0.178 -10.333) 10.336 5.068 ( -7.101 -7.101 6.333) 11.872 5.155 ( 3.632 3.632 1.327) 5.306 5.443 ( -1.298 -1.298 3.027) 3.540 5.571 ( 3.239 3.239 13.395) 14.157 5.693 ( -1.236 -1.236 5.618) 5.884 5.864 ( 2.382 2.382 -1.364) 3.635 5.877 ( -12.640 -12.640 -3.353) 18.187 5.947 ( -6.041 -6.041 6.252) 10.587 6.527 ( -2.773 -2.773 -12.068) 12.689 6.814 ( -13.371 -13.371 17.176) 25.545 6.889 ( -2.528 -2.528 6.293) 7.238 6.986 ( -4.578 -4.578 0.588) 6.500 7.343 ( -3.340 -3.340 10.435) 11.455 7.522 ( 19.669 19.669 -24.408) 37.006 8.339 ( 7.932 7.932 -1.149) 11.277 8.825 ( 9.060 9.060 -2.579) 13.070 9.749 ( -1.408 -1.408 -0.721) 2.118 9.771 ( 3.189 3.189 -6.496) 7.908 9.813 ( 4.327 4.327 4.288) 7.473 9.994 ( 4.509 4.509 1.452) 6.540 10.049 ( 0.674 0.674 -9.325) 9.373 10.190 ( 7.108 7.108 -7.883) 12.774 10.603 ( -4.013 -4.013 -0.112) 5.676 10.984 ( -7.283 -7.283 11.852) 15.702 11.845 ( 16.272 16.272 -23.698) 33.033 12.121 ( -11.728 -11.728 -0.076) 16.587 12.490 ( 4.414 4.414 -4.237) 7.544 17.662 ( 1.485 1.485 12.414) 12.590 18.111 ( -0.125 -0.125 -8.606) 8.608 18.124 ( 0.316 0.316 -8.200) 8.212 18.407 ( -16.604 -16.604 37.946) 44.624 19.225 ( 0.451 0.451 1.954) 2.055 19.998 ( -6.600 -6.600 2.874) 9.766 20.250 ( 1.188 1.188 -4.421) 4.729 20.314 ( 0.458 0.458 -6.504) 6.536 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 17.351 7.071 11.323) 21.892 1.393 ( 18.511 5.848 10.365) 22.006 2.137 ( -5.800 -2.137 -4.169) 7.455 2.291 ( -4.559 1.462 2.934) 5.615 2.313 ( 17.940 7.152 5.471) 20.073 2.555 ( 2.846 -2.080 0.606) 3.576 2.587 ( 4.570 -0.169 -3.317) 5.650 2.792 ( 2.926 1.481 7.582) 8.261 2.990 ( 6.925 13.856 -1.258) 15.541 3.165 ( 0.115 3.009 1.887) 3.554 3.230 ( 7.317 4.559 0.113) 8.622 3.468 ( 5.325 -5.756 1.143) 7.925 3.555 ( -0.308 -1.707 -0.070) 1.736 3.785 ( -2.840 1.406 3.424) 4.666 3.938 ( -3.269 -7.266 6.507) 10.288 4.255 ( -2.597 -1.255 -5.654) 6.347 4.310 ( 3.937 2.331 -5.796) 7.384 4.497 ( -2.212 -1.858 -0.220) 2.897 4.881 ( -5.189 -1.573 -3.248) 6.321 4.894 ( -7.331 -4.995 1.635) 9.020 5.166 ( -5.638 6.347 -1.327) 8.593 5.382 ( -12.823 -6.326 3.864) 14.812 5.465 ( -9.259 4.760 9.078) 13.813 5.559 ( -1.231 -3.075 12.370) 12.806 5.758 ( 1.934 -10.911 7.173) 13.200 5.835 ( -1.347 -3.742 9.013) 9.851 6.113 ( 13.296 -9.985 -3.478) 16.988 6.377 ( -9.286 -6.014 -1.314) 11.142 6.535 ( -9.622 -11.144 13.512) 19.983 6.836 ( -3.919 -1.423 3.594) 5.505 6.887 ( -4.020 -4.882 1.456) 6.490 7.199 ( -8.724 11.529 -1.138) 14.502 8.025 ( 24.172 6.447 -18.835) 31.314 8.489 ( 5.731 11.220 -3.022) 12.957 8.946 ( 3.266 13.159 3.516) 14.007 9.587 ( -11.481 -4.666 5.194) 13.437 9.846 ( 4.535 0.888 -6.946) 8.342 9.963 ( 5.218 6.427 -2.639) 8.689 10.071 ( 2.410 1.084 -8.041) 8.464 10.188 ( 10.816 -0.036 -1.322) 10.897 10.330 ( 5.724 -1.901 0.895) 6.097 10.488 ( -6.553 -2.918 1.246) 7.281 10.921 ( 2.310 -16.136 7.974) 18.146 11.816 ( -14.952 -13.613 -1.240) 20.259 12.151 ( 10.529 18.718 -21.914) 30.683 12.528 ( -0.739 11.901 -7.045) 13.849 17.709 ( 2.982 1.380 13.976) 14.357 18.099 ( -10.748 -3.528 28.332) 30.507 18.112 ( -0.155 -0.689 -7.448) 7.482 18.129 ( -0.343 -0.114 -7.447) 7.455 19.293 ( 5.504 -4.443 1.528) 7.237 19.828 ( -9.045 -7.190 1.815) 11.696 20.275 ( 0.869 2.126 -5.102) 5.595 20.310 ( -0.536 1.908 -6.307) 6.611 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 11.864 3.877 4.270) 13.192 1.756 ( 8.531 3.804 -0.864) 9.381 2.018 ( -1.563 1.176 4.422) 4.836 2.151 ( -8.043 2.403 3.902) 9.257 2.570 ( 5.607 -0.057 0.192) 5.611 2.614 ( 0.894 -1.406 -1.038) 1.963 2.715 ( 9.411 -3.608 -2.999) 10.515 2.870 ( 1.736 -0.213 4.131) 4.486 2.982 ( -5.498 3.974 0.939) 6.848 3.046 ( -4.977 4.841 1.086) 7.027 3.521 ( 8.557 -1.199 3.496) 9.321 3.589 ( 4.264 1.378 3.887) 5.932 3.604 ( 4.891 0.502 2.125) 5.356 3.693 ( -3.008 -2.896 4.903) 6.440 3.973 ( 5.762 -2.134 0.743) 6.189 4.164 ( -11.232 -1.873 -1.063) 11.437 4.326 ( 11.037 6.577 -5.456) 13.958 4.641 ( 6.610 -2.332 0.805) 7.055 4.667 ( -10.931 -1.335 -1.218) 11.079 4.830 ( -3.124 1.531 -0.057) 3.479 4.924 ( -8.717 4.790 -1.938) 10.134 5.034 ( -14.461 -4.588 6.707) 16.588 5.419 ( 3.172 -1.406 12.746) 13.209 5.529 ( -5.446 -6.498 11.973) 14.670 5.805 ( 6.325 -4.170 3.195) 8.222 5.899 ( 0.575 -5.882 5.721) 8.225 6.224 ( -2.727 -13.184 15.329) 20.401 6.264 ( -2.467 -11.016 12.432) 16.793 6.493 ( 8.235 -12.706 1.265) 15.194 6.697 ( -8.917 -7.604 -2.358) 11.954 6.881 ( 3.375 9.962 -2.931) 10.919 7.011 ( -8.329 15.771 -6.444) 18.964 8.443 ( 13.275 8.560 -15.801) 22.342 8.562 ( 0.406 12.920 -8.409) 15.420 9.041 ( 7.965 5.970 10.126) 14.199 9.300 ( -14.698 -2.554 8.059) 16.956 9.942 ( 3.985 -1.672 -8.798) 9.802 9.998 ( -1.071 0.361 -8.868) 8.939 10.171 ( 6.422 4.011 -3.394) 8.298 10.313 ( -5.089 -0.268 -0.340) 5.107 10.373 ( 2.632 0.502 2.695) 3.801 10.412 ( 0.447 -0.794 6.006) 6.075 11.111 ( 14.809 -22.229 1.403) 26.747 11.468 ( -17.527 -20.488 -0.846) 26.975 12.338 ( 7.414 21.785 -16.173) 28.127 12.467 ( -4.731 18.342 -10.713) 21.762 17.789 ( 4.650 0.944 16.918) 17.571 17.910 ( -7.014 -0.251 21.981) 23.075 18.118 ( 0.371 -0.617 -8.325) 8.356 18.126 ( -0.272 -0.361 -8.185) 8.197 19.441 ( 8.224 -6.608 1.138) 10.611 19.630 ( -9.401 -7.341 1.185) 11.987 20.288 ( 0.454 2.329 -5.558) 6.043 20.298 ( -0.555 2.292 -6.010) 6.456 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 9.690 9.690 8.861) 16.319 1.608 ( 14.967 14.967 5.621) 21.901 2.086 ( -2.741 -2.741 -3.032) 4.921 2.273 ( -2.472 -2.472 2.692) 4.412 2.467 ( 6.459 6.459 -2.356) 9.433 2.551 ( 1.224 1.224 2.966) 3.434 2.607 ( 1.806 1.806 -6.142) 6.652 2.841 ( 3.776 3.776 10.433) 11.720 3.243 ( 6.698 6.698 -0.137) 9.474 3.277 ( 1.890 1.890 10.344) 10.684 3.307 ( -0.061 -0.061 -5.558) 5.559 3.325 ( -3.060 -3.060 -0.264) 4.335 3.577 ( 7.543 7.543 2.765) 11.020 3.745 ( -5.663 -5.663 12.009) 14.434 3.861 ( 1.202 1.202 0.214) 1.713 4.275 ( -7.895 -7.895 -0.470) 11.175 4.306 ( 7.340 7.340 -7.776) 12.970 4.474 ( 1.523 1.523 -2.392) 3.219 4.710 ( -9.129 -9.129 4.074) 13.537 4.856 ( -2.366 -2.366 -3.474) 4.823 5.151 ( -12.666 -12.666 8.885) 19.995 5.268 ( 0.964 0.964 2.569) 2.908 5.435 ( -4.115 -4.115 12.205) 13.521 5.606 ( -0.147 -0.147 15.843) 15.845 5.671 ( -0.894 -0.894 0.887) 1.545 5.721 ( -3.125 -3.125 3.153) 5.429 5.969 ( 1.506 1.506 6.432) 6.776 6.151 ( -13.163 -13.163 6.227) 19.629 6.273 ( -10.715 -10.715 11.704) 19.147 6.707 ( -9.090 -9.090 -0.200) 12.857 6.959 ( 8.414 8.414 0.059) 11.899 7.416 ( 4.653 4.653 -9.472) 11.533 8.205 ( 12.591 12.591 -11.442) 21.166 8.710 ( 8.633 8.633 -6.094) 13.645 9.200 ( 8.015 8.015 0.877) 11.369 9.438 ( -9.071 -9.071 8.826) 15.572 9.869 ( 0.862 0.862 -10.075) 10.148 10.051 ( -1.273 -1.273 -11.687) 11.824 10.139 ( 7.434 7.434 1.337) 10.598 10.240 ( 5.684 5.684 -2.267) 8.352 10.298 ( 0.109 0.109 1.235) 1.244 10.418 ( -3.317 -3.317 2.255) 5.205 10.703 ( -5.044 -5.044 8.164) 10.841 11.439 ( -19.420 -19.420 -0.737) 27.475 12.531 ( 14.252 14.252 -20.364) 28.652 12.726 ( 6.620 6.620 -10.267) 13.894 17.751 ( 2.565 2.565 15.221) 15.647 18.002 ( -5.013 -5.013 25.981) 26.931 18.103 ( -0.199 -0.199 -8.608) 8.613 18.124 ( -0.390 -0.390 -8.208) 8.226 19.244 ( 0.373 0.373 1.520) 1.609 19.647 ( -9.278 -9.278 1.276) 13.183 20.312 ( 1.226 1.226 -5.177) 5.459 20.336 ( 0.475 0.475 -5.658) 5.698 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 8.763 5.865 1.916) 10.717 1.865 ( 2.837 5.526 -2.888) 6.851 2.063 ( 4.333 3.337 5.027) 7.428 2.196 ( -5.069 1.391 3.463) 6.295 2.575 ( 3.329 0.909 -3.935) 5.234 2.604 ( 1.275 1.097 -0.512) 1.758 2.676 ( 8.278 -0.294 -3.751) 9.093 2.897 ( -4.020 3.194 7.941) 9.456 3.083 ( -5.943 4.411 1.168) 7.492 3.147 ( -6.550 5.668 6.230) 10.670 3.435 ( 7.741 -5.347 4.406) 10.389 3.521 ( 8.331 -4.689 2.897) 9.989 3.627 ( -3.332 -3.660 8.121) 9.510 3.702 ( 0.405 3.499 2.221) 4.164 3.899 ( 2.429 -4.965 -0.318) 5.537 4.036 ( -11.606 -11.087 1.029) 16.083 4.483 ( 3.717 3.001 -2.667) 5.472 4.557 ( -4.567 -5.956 2.664) 7.964 4.628 ( 14.768 4.217 -2.270) 15.525 4.849 ( 0.324 1.580 4.276) 4.570 4.903 ( -5.344 -5.090 8.292) 11.101 5.156 ( -13.878 12.979 -3.652) 19.349 5.381 ( -0.769 -3.095 11.266) 11.709 5.446 ( -6.966 1.272 12.179) 14.088 5.682 ( 6.190 -4.919 12.747) 15.000 5.798 ( 0.435 -4.312 4.135) 5.990 5.923 ( -3.711 -12.977 12.958) 18.710 6.024 ( -6.661 -10.119 8.284) 14.676 6.221 ( 11.105 -12.397 3.987) 17.114 6.485 ( -11.966 -11.840 0.539) 16.842 7.167 ( 10.554 15.189 -6.242) 19.520 7.368 ( -7.423 15.676 -9.991) 20.016 8.540 ( 16.699 1.186 -8.808) 18.917 8.788 ( -3.792 5.403 -10.721) 12.590 9.255 ( -1.516 10.959 5.909) 12.542 9.267 ( -4.136 3.006 10.072) 11.296 9.901 ( 2.678 -1.911 -9.568) 10.118 9.979 ( -4.318 -2.185 -9.700) 10.841 10.270 ( 3.716 4.237 -1.036) 5.730 10.326 ( -0.700 1.487 -1.616) 2.305 10.379 ( 1.893 -0.432 3.405) 3.920 10.387 ( 4.501 -1.092 0.491) 4.658 10.712 ( 8.043 -13.988 3.266) 16.462 11.028 ( -18.840 -20.262 -0.295) 27.669 12.743 ( 6.169 15.283 -16.695) 23.460 12.801 ( 0.480 12.587 -13.382) 18.378 17.816 ( 3.555 1.525 17.510) 17.932 17.901 ( -4.441 -0.688 21.147) 21.619 18.104 ( 0.293 -0.609 -8.545) 8.572 18.114 ( -0.543 -0.673 -8.360) 8.405 19.308 ( 5.359 -4.990 1.456) 7.465 19.456 ( -8.384 -8.199 1.313) 11.800 20.329 ( 0.495 1.341 -5.171) 5.365 20.336 ( -0.266 1.148 -5.331) 5.460 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 4.612 4.612 -1.017) 6.602 1.929 ( -0.074 -0.074 -3.374) 3.375 2.153 ( 3.946 3.946 4.200) 6.984 2.202 ( -0.881 -0.881 3.306) 3.533 2.611 ( 2.117 2.117 -8.476) 8.989 2.639 ( 0.100 0.100 -10.775) 10.776 2.742 ( 8.576 8.576 7.111) 14.060 2.932 ( -4.412 -4.412 6.494) 9.006 3.159 ( 5.436 5.436 5.731) 9.588 3.302 ( 0.587 0.587 -5.024) 5.092 3.309 ( 0.730 0.730 21.786) 21.811 3.479 ( 3.361 3.361 3.643) 5.989 3.495 ( -7.810 -7.810 9.672) 14.681 3.711 ( -13.849 -13.849 4.581) 20.113 3.757 ( 0.463 0.463 0.860) 1.081 3.809 ( -4.128 -4.128 -0.388) 5.850 4.481 ( 0.110 0.110 8.296) 8.297 4.500 ( -0.817 -0.817 5.245) 5.370 4.661 ( 0.560 0.560 0.056) 0.794 4.735 ( -6.120 -6.120 8.103) 11.856 5.147 ( 16.925 16.925 -3.489) 24.188 5.316 ( -1.784 -1.784 7.695) 8.098 5.328 ( 4.725 4.725 7.638) 10.149 5.605 ( -1.922 -1.922 -5.945) 6.537 5.622 ( -2.044 -2.044 1.447) 3.233 5.648 ( 0.322 0.322 15.202) 15.209 5.729 ( -4.136 -4.136 15.945) 16.984 5.841 ( -7.544 -7.544 2.059) 10.866 6.062 ( 0.116 0.116 11.543) 11.544 6.220 ( -12.183 -12.183 6.087) 18.274 7.462 ( 11.363 11.363 -10.171) 19.018 7.576 ( 2.187 2.187 -12.339) 12.721 8.585 ( 4.974 4.974 -1.961) 7.303 8.741 ( -7.612 -7.612 -3.936) 11.463 9.389 ( 7.884 7.884 3.793) 11.777 9.458 ( 3.735 3.735 0.167) 5.285 9.876 ( 0.001 0.001 -9.672) 9.672 9.916 ( -3.366 -3.366 -10.064) 11.133 10.322 ( 0.839 0.839 2.585) 2.845 10.341 ( -0.833 -0.833 4.133) 4.298 10.351 ( 2.327 2.327 2.915) 4.396 10.410 ( 0.757 0.757 -2.884) 3.077 10.555 ( -1.990 -1.990 -1.414) 3.150 10.653 ( -13.340 -13.340 -0.394) 18.870 12.964 ( 5.567 5.567 -16.496) 18.278 12.979 ( 3.997 3.997 -15.555) 16.550 17.850 ( 1.598 1.598 18.521) 18.659 17.880 ( -1.229 -1.229 19.861) 19.937 18.096 ( -0.105 -0.105 -8.679) 8.680 18.101 ( -0.492 -0.492 -8.587) 8.615 19.254 ( 0.119 0.119 1.676) 1.684 19.311 ( -5.090 -5.090 1.622) 7.378 20.345 ( 0.379 0.379 -4.890) 4.919 20.348 ( 0.115 0.115 -4.940) 4.943 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.000 0.000 24.416) 24.416 1.126 ( 0.000 0.000 24.416) 24.416 2.257 ( 0.000 0.000 -7.545) 7.545 2.258 ( -0.000 -0.000 41.153) 41.153 2.285 ( -0.000 0.000 -7.319) 7.319 2.285 ( 0.000 0.000 -7.319) 7.319 2.555 ( 0.000 -0.000 -2.713) 2.713 2.555 ( -0.000 0.000 -2.713) 2.713 2.655 ( 0.000 0.000 0.160) 0.160 3.454 ( 0.000 0.000 -11.375) 11.375 3.463 ( 0.000 0.000 -1.396) 1.396 3.463 ( 0.000 0.000 -1.396) 1.396 3.528 ( 0.000 0.000 3.194) 3.194 3.593 ( 0.000 0.000 8.677) 8.677 3.886 ( 0.000 0.000 0.212) 0.212 3.886 ( 0.000 -0.000 0.212) 0.212 4.711 ( 0.000 0.000 4.701) 4.701 4.711 ( 0.000 0.000 4.701) 4.701 4.852 ( -0.000 -0.000 -0.165) 0.165 5.134 ( 0.000 0.000 2.919) 2.919 5.351 ( 0.000 -0.000 -7.309) 7.309 5.351 ( 0.000 0.000 -7.309) 7.309 5.438 ( 0.000 0.000 7.602) 7.602 5.764 ( 0.000 0.000 -7.371) 7.371 5.764 ( 0.000 0.000 -7.371) 7.371 5.923 ( -0.000 -0.000 -14.097) 14.097 6.328 ( 0.000 0.000 3.964) 3.964 6.330 ( 0.000 0.000 10.318) 10.318 6.330 ( 0.000 0.000 10.318) 10.318 7.099 ( 0.000 0.000 1.703) 1.703 7.235 ( 0.000 0.000 8.314) 8.314 7.876 ( -0.000 -0.000 16.670) 16.670 7.876 ( 0.000 0.000 16.670) 16.670 8.086 ( 0.000 0.000 -3.070) 3.070 8.294 ( 0.000 0.000 -11.802) 11.802 9.532 ( 0.000 -0.000 -10.242) 10.242 9.532 ( -0.000 0.000 -10.242) 10.242 9.681 ( 0.000 0.000 -0.645) 0.645 9.681 ( 0.000 0.000 -0.645) 0.645 9.850 ( 0.000 0.000 -9.786) 9.786 10.232 ( 0.000 0.000 13.861) 13.861 10.599 ( 0.000 0.000 -4.707) 4.707 11.313 ( 0.000 0.000 10.072) 10.072 11.603 ( 0.000 0.000 5.011) 5.011 12.387 ( 0.000 0.000 0.820) 0.820 12.387 ( 0.000 0.000 0.820) 0.820 17.901 ( 0.000 0.000 -10.243) 10.243 17.901 ( 0.000 0.000 -10.243) 10.243 17.974 ( 0.000 0.000 20.356) 20.356 19.258 ( 0.000 0.000 1.410) 1.410 19.258 ( -0.000 -0.000 1.410) 1.410 20.055 ( 0.000 0.000 -15.132) 15.132 20.089 ( -0.000 -0.000 -0.203) 0.203 20.338 ( 0.000 0.000 -0.497) 0.497 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 11.608 0.000 20.057) 23.174 1.334 ( 15.775 0.000 20.259) 25.677 2.176 ( -4.019 0.000 -5.885) 7.127 2.206 ( -1.426 0.000 3.541) 3.818 2.387 ( 6.353 0.000 22.385) 23.269 2.388 ( 5.992 0.000 -7.281) 9.430 2.560 ( 2.299 0.000 -0.638) 2.385 2.570 ( 1.450 0.000 -3.004) 3.335 2.804 ( 11.378 0.000 -0.913) 11.414 3.257 ( -11.303 0.000 13.964) 17.965 3.267 ( -6.867 0.000 -5.397) 8.734 3.530 ( 0.511 0.000 1.074) 1.189 3.535 ( 1.091 0.000 1.885) 2.178 3.706 ( 9.153 0.000 -1.872) 9.343 3.952 ( 8.123 0.000 -0.415) 8.133 4.048 ( 4.690 0.000 -3.364) 5.772 4.510 ( -15.605 0.000 -2.568) 15.815 4.644 ( -6.155 0.000 2.985) 6.841 4.834 ( -0.024 0.000 2.494) 2.494 5.133 ( -1.238 0.000 0.294) 1.272 5.279 ( -6.016 0.000 3.070) 6.753 5.424 ( -0.921 0.000 -2.252) 2.433 5.612 ( 17.809 0.000 -1.794) 17.899 5.806 ( 3.740 0.000 -1.887) 4.189 5.861 ( 5.132 0.000 -11.429) 12.528 5.920 ( -2.441 0.000 -0.110) 2.443 6.252 ( -4.026 0.000 14.937) 15.470 6.294 ( -2.543 0.000 8.973) 9.327 6.603 ( 17.740 0.000 -13.214) 22.120 7.052 ( -4.333 0.000 1.428) 4.562 7.118 ( -4.133 0.000 5.418) 6.815 7.569 ( -17.270 0.000 10.436) 20.178 7.698 ( -12.607 0.000 15.804) 20.217 8.189 ( 5.608 0.000 -1.611) 5.834 8.585 ( 15.695 0.000 -3.983) 16.192 9.545 ( 0.802 0.000 -11.479) 11.507 9.571 ( 3.012 0.000 -11.867) 12.243 9.777 ( 7.587 0.000 -1.459) 7.726 9.862 ( 1.728 0.000 -8.824) 8.991 9.927 ( 20.928 0.000 -2.422) 21.068 10.202 ( -2.127 0.000 13.469) 13.636 10.599 ( -0.258 0.000 -2.986) 2.997 11.344 ( 3.015 0.000 10.337) 10.768 11.483 ( -9.802 0.000 1.312) 9.889 12.322 ( -6.141 0.000 -0.926) 6.210 12.335 ( -5.074 0.000 0.196) 5.078 17.900 ( 0.069 0.000 -9.507) 9.507 17.907 ( 0.501 0.000 -10.162) 10.174 18.004 ( 2.740 0.000 19.956) 20.143 19.070 ( -15.380 0.000 10.866) 18.831 19.288 ( 2.928 0.000 1.071) 3.118 20.054 ( -0.058 0.000 -14.765) 14.765 20.090 ( -0.594 0.000 -1.354) 1.478 20.225 ( -8.736 0.000 0.019) 8.736 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 13.791 0.000 11.418) 17.904 1.628 ( 10.194 0.000 16.160) 19.106 2.105 ( -2.280 0.000 -0.883) 2.445 2.194 ( -0.375 0.000 -4.415) 4.431 2.509 ( 4.637 0.000 -6.212) 7.752 2.531 ( 5.165 0.000 10.600) 11.792 2.629 ( 4.853 0.000 -3.881) 6.214 2.660 ( 8.188 0.000 0.632) 8.212 2.981 ( 1.285 0.000 5.819) 5.959 3.154 ( -4.367 0.000 -0.862) 4.451 3.291 ( 16.781 0.000 13.142) 21.315 3.569 ( 2.088 0.000 1.090) 2.356 3.570 ( 3.136 0.000 1.693) 3.563 3.802 ( 1.668 0.000 1.663) 2.356 4.073 ( -0.219 0.000 -3.768) 3.775 4.184 ( -13.726 0.000 -3.682) 14.212 4.205 ( 8.814 0.000 0.540) 8.831 4.500 ( -2.496 0.000 -0.464) 2.539 4.837 ( 0.452 0.000 3.996) 4.021 5.036 ( -10.215 0.000 -0.757) 10.243 5.078 ( -11.272 0.000 4.376) 12.091 5.461 ( 5.206 0.000 -1.280) 5.361 5.625 ( -18.263 0.000 2.909) 18.493 5.909 ( 5.395 0.000 8.309) 9.907 5.924 ( 5.428 0.000 1.361) 5.596 6.084 ( 9.399 0.000 2.409) 9.702 6.214 ( 4.793 0.000 9.734) 10.851 6.287 ( 3.489 0.000 3.145) 4.697 6.604 ( -7.966 0.000 -1.976) 8.208 6.921 ( -8.021 0.000 0.141) 8.022 7.198 ( -13.987 0.000 5.862) 15.166 7.402 ( -15.136 0.000 17.767) 23.340 7.504 ( 25.695 0.000 -13.128) 28.855 8.266 ( 1.300 0.000 -3.871) 4.083 8.866 ( 11.792 0.000 1.393) 11.874 9.531 ( -3.407 0.000 -11.366) 11.866 9.651 ( 4.299 0.000 -12.086) 12.828 9.841 ( -0.399 0.000 -8.518) 8.527 9.990 ( 6.598 0.000 4.591) 8.038 10.224 ( 6.774 0.000 5.712) 8.861 10.374 ( 16.656 0.000 0.769) 16.674 10.557 ( -4.701 0.000 1.838) 5.047 11.308 ( -2.782 0.000 -11.835) 12.158 11.445 ( 6.627 0.000 9.881) 11.898 12.132 ( -11.676 0.000 -5.881) 13.073 12.171 ( -10.200 0.000 -0.444) 10.210 17.905 ( 0.384 0.000 -9.782) 9.790 17.917 ( 0.373 0.000 -10.093) 10.100 18.087 ( 5.143 0.000 21.217) 21.831 18.721 ( -15.914 0.000 21.378) 26.651 19.382 ( 5.981 0.000 0.399) 5.994 19.973 ( -10.365 0.000 2.599) 10.686 20.055 ( 0.163 0.000 -13.740) 13.741 20.110 ( -1.599 0.000 -7.690) 7.854 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 4.714 0.000 4.578) 6.572 1.763 ( 3.181 0.000 9.384) 9.908 2.104 ( 2.440 0.000 4.546) 5.160 2.168 ( -2.406 0.000 0.107) 2.408 2.569 ( 1.402 0.000 -5.281) 5.464 2.578 ( 0.474 0.000 -2.218) 2.268 2.774 ( 7.777 0.000 -2.855) 8.285 2.858 ( 5.762 0.000 1.016) 5.851 2.958 ( -0.498 0.000 7.061) 7.078 3.059 ( -5.236 0.000 5.329) 7.471 3.617 ( 2.217 0.000 -0.010) 2.217 3.627 ( 3.181 0.000 -0.905) 3.307 3.697 ( 12.228 0.000 12.200) 17.273 3.812 ( -0.947 0.000 4.224) 4.328 3.995 ( -2.448 0.000 -4.975) 5.545 4.098 ( -10.197 0.000 -4.284) 11.060 4.164 ( 13.465 0.000 -2.471) 13.690 4.617 ( -24.132 0.000 0.453) 24.136 4.750 ( 18.423 0.000 5.124) 19.123 4.862 ( 2.093 0.000 5.689) 6.062 4.949 ( -3.893 0.000 4.667) 6.078 5.195 ( -21.040 0.000 6.165) 21.925 5.617 ( 8.963 0.000 2.745) 9.374 5.818 ( -9.346 0.000 5.572) 10.881 6.027 ( 6.185 0.000 12.341) 13.804 6.163 ( -5.129 0.000 12.464) 13.478 6.434 ( 13.607 0.000 -3.822) 14.134 6.456 ( 11.041 0.000 -2.611) 11.346 6.604 ( 4.140 0.000 -4.146) 5.860 6.716 ( -11.267 0.000 -2.146) 11.469 6.920 ( -7.174 0.000 14.006) 15.737 7.074 ( -15.048 0.000 18.226) 23.635 7.987 ( 17.329 0.000 -13.443) 21.932 8.225 ( -5.864 0.000 -8.012) 9.929 9.117 ( 12.336 0.000 2.038) 12.503 9.373 ( -10.953 0.000 -3.744) 11.575 9.741 ( 3.936 0.000 -11.167) 11.841 9.809 ( -2.434 0.000 -9.626) 9.929 10.138 ( 9.057 0.000 5.540) 10.617 10.366 ( -11.319 0.000 4.808) 12.298 10.426 ( 9.201 0.000 2.066) 9.430 10.542 ( -0.740 0.000 4.825) 4.881 11.454 ( 14.081 0.000 -17.403) 22.386 11.613 ( 7.253 0.000 5.758) 9.261 11.853 ( -12.317 0.000 -12.125) 17.283 11.926 ( -12.048 0.000 0.068) 12.049 17.914 ( 0.404 0.000 -10.198) 10.206 17.920 ( -0.094 0.000 -10.190) 10.190 18.225 ( 7.954 0.000 23.053) 24.386 18.429 ( -11.632 0.000 23.961) 26.635 19.539 ( 8.766 0.000 0.154) 8.768 19.745 ( -10.578 0.000 0.935) 10.619 20.063 ( 0.672 0.000 -12.194) 12.212 20.083 ( -1.127 0.000 -10.186) 10.248 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 8.931 8.931 18.956) 22.778 1.486 ( 10.223 10.223 17.258) 22.514 2.123 ( -2.847 -2.847 -4.251) 5.856 2.232 ( 1.229 1.229 1.751) 2.467 2.348 ( 0.136 0.136 -4.384) 4.388 2.510 ( 4.369 4.369 11.935) 13.439 2.522 ( 0.482 0.482 -1.164) 1.348 2.720 ( 10.493 10.493 0.453) 14.847 2.887 ( 8.102 8.102 -1.347) 11.537 3.178 ( -3.404 -3.404 15.903) 16.616 3.222 ( -3.456 -3.456 -7.649) 9.078 3.494 ( 1.365 1.365 7.209) 7.463 3.594 ( 0.175 0.175 2.079) 2.094 3.785 ( 4.207 4.207 -0.530) 5.973 4.007 ( 8.078 8.078 -4.136) 12.150 4.084 ( 1.024 1.024 -0.762) 1.637 4.335 ( -12.112 -12.112 -3.452) 17.473 4.632 ( -3.614 -3.614 4.532) 6.831 4.831 ( -0.057 -0.057 0.946) 0.949 5.172 ( 1.771 1.771 -0.418) 2.539 5.201 ( -7.348 -7.348 4.258) 11.230 5.385 ( -1.844 -1.844 -5.983) 6.527 5.703 ( -0.795 -0.795 -3.718) 3.884 5.714 ( 8.977 8.977 0.552) 12.707 5.953 ( 1.975 1.975 4.995) 5.722 5.957 ( -1.569 -1.569 1.872) 2.903 6.178 ( -4.494 -4.494 16.794) 17.957 6.345 ( 0.061 0.061 1.743) 1.745 6.820 ( 15.319 15.319 -15.205) 26.468 7.001 ( -4.755 -4.755 1.139) 6.820 7.011 ( -6.298 -6.298 4.849) 10.141 7.357 ( -8.553 -8.553 8.273) 14.654 7.611 ( -9.296 -9.296 13.951) 19.169 8.297 ( 6.470 6.470 -2.872) 9.590 8.747 ( 11.746 11.746 -3.426) 16.961 9.562 ( 1.268 1.268 -12.765) 12.890 9.599 ( 1.787 1.787 -11.906) 12.171 9.842 ( 0.039 0.039 -9.515) 9.515 9.886 ( 8.117 8.117 2.800) 11.815 10.061 ( 11.539 11.539 -4.376) 16.895 10.176 ( -1.711 -1.711 12.824) 13.051 10.590 ( -1.072 -1.072 -1.095) 1.870 11.222 ( -9.115 -9.115 9.631) 16.091 11.580 ( 7.402 7.402 -3.272) 10.968 12.121 ( -12.244 -12.244 0.197) 17.317 12.418 ( 1.228 1.228 -2.904) 3.384 17.899 ( -0.102 -0.102 -10.217) 10.218 17.910 ( 0.318 0.318 -9.155) 9.166 18.033 ( 2.602 2.602 20.084) 20.419 18.969 ( -10.523 -10.523 16.950) 22.556 19.258 ( 0.032 0.032 0.827) 0.829 20.005 ( -4.841 -4.841 -7.379) 10.066 20.105 ( 0.825 0.825 -5.673) 5.792 20.180 ( -2.957 -2.957 -4.249) 5.962 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 13.338 4.945 11.531) 18.312 1.680 ( 7.349 4.084 14.208) 16.509 2.083 ( -0.501 -0.978 0.309) 1.142 2.242 ( -0.547 3.580 -4.528) 5.798 2.396 ( 4.685 -5.125 -1.096) 7.030 2.538 ( 1.212 0.689 -1.730) 2.222 2.589 ( 3.483 -1.393 1.023) 3.888 2.906 ( 6.052 11.457 2.728) 13.242 3.028 ( 1.419 6.231 3.867) 7.469 3.151 ( -3.155 -0.201 -4.905) 5.836 3.344 ( 19.660 5.691 11.928) 23.689 3.558 ( 1.757 -0.791 3.292) 3.815 3.579 ( 2.148 0.290 7.416) 7.726 3.830 ( 1.047 1.522 0.914) 2.061 4.059 ( -1.884 -0.494 -0.063) 1.948 4.096 ( -7.764 -3.793 -5.381) 10.180 4.262 ( 8.238 3.471 2.128) 9.189 4.518 ( -2.580 -0.356 2.502) 3.611 4.835 ( 0.655 0.100 2.161) 2.260 4.993 ( -11.857 -7.497 3.703) 14.508 5.116 ( -8.089 6.673 -2.462) 10.771 5.391 ( 0.642 -4.403 -1.248) 4.621 5.650 ( -7.567 0.855 5.659) 9.487 5.842 ( 1.588 -1.259 8.870) 9.098 5.903 ( -0.639 -3.577 4.200) 5.554 6.066 ( 10.274 -2.643 1.006) 10.657 6.123 ( 0.111 -4.722 15.968) 16.652 6.336 ( 1.085 -1.480 0.912) 2.050 6.730 ( -6.023 6.508 1.785) 9.045 6.858 ( -8.747 -5.641 0.243) 10.411 6.969 ( -9.355 -12.605 5.677) 16.692 7.339 ( -12.722 -2.936 14.061) 19.188 7.635 ( 24.991 8.959 -14.832) 30.410 8.393 ( 2.138 8.832 -5.828) 10.796 8.976 ( 9.454 9.278 -0.228) 13.248 9.546 ( -4.292 1.396 -10.226) 11.177 9.650 ( 3.628 -0.799 -11.061) 11.668 9.836 ( -0.746 -0.332 -9.249) 9.285 10.050 ( 4.890 5.322 5.489) 9.075 10.210 ( 7.669 -0.611 4.620) 8.974 10.349 ( 12.474 -2.051 0.775) 12.665 10.535 ( -4.530 -2.000 2.815) 5.696 11.041 ( -5.487 -12.977 2.405) 14.294 11.751 ( 2.104 9.970 -4.991) 11.346 11.839 ( -7.956 -9.703 -4.593) 13.362 12.381 ( -4.558 8.145 -6.466) 11.354 17.900 ( 0.233 -0.433 -10.118) 10.130 17.916 ( 0.152 -0.113 -9.742) 9.744 18.112 ( 4.904 2.270 21.665) 22.329 18.692 ( -13.674 -3.023 23.468) 27.329 19.317 ( 5.064 -4.521 0.538) 6.810 19.851 ( -9.130 -8.252 -0.831) 12.334 20.112 ( -0.099 2.591 -9.644) 9.987 20.137 ( -1.133 1.877 -9.103) 9.363 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 3.327 2.331 5.731) 7.025 1.788 ( 3.298 2.426 6.967) 8.081 2.121 ( 3.930 1.810 4.788) 6.454 2.204 ( -3.081 2.870 0.626) 4.257 2.514 ( 4.445 -4.708 -4.142) 7.686 2.554 ( -0.018 -1.537 -4.574) 4.825 2.712 ( 9.608 -1.555 1.071) 9.792 2.947 ( -9.193 3.815 0.874) 9.991 3.005 ( 3.477 4.120 4.772) 7.200 3.078 ( -3.518 1.685 0.614) 3.948 3.609 ( 4.812 -0.869 0.187) 4.894 3.645 ( 3.149 2.540 1.608) 4.354 3.727 ( 8.468 0.968 11.496) 14.311 3.828 ( -2.328 1.570 6.893) 7.443 3.996 ( 1.180 -0.118 1.629) 2.014 4.130 ( -4.979 1.865 -3.280) 6.247 4.207 ( 10.633 4.692 -3.585) 12.162 4.632 ( -17.923 0.174 -1.513) 17.988 4.738 ( 10.797 0.242 8.222) 13.573 4.876 ( 2.232 0.775 4.485) 5.069 4.951 ( -3.304 1.730 4.099) 5.542 5.189 ( -16.966 -1.058 7.928) 18.756 5.633 ( 6.083 0.959 4.450) 7.598 5.788 ( -7.548 -2.229 7.991) 11.216 5.942 ( 6.145 -5.431 10.219) 13.103 6.080 ( -5.684 -6.257 10.532) 13.504 6.332 ( 13.517 -7.241 -2.634) 15.559 6.463 ( 10.512 -3.710 2.474) 11.419 6.627 ( -12.010 -9.839 -0.758) 15.544 6.726 ( -11.239 -9.669 7.261) 16.508 6.786 ( 8.049 10.211 1.859) 13.134 7.043 ( -14.104 0.515 13.958) 19.850 8.117 ( 17.909 9.756 -14.236) 24.871 8.363 ( -5.764 10.341 -9.797) 15.367 9.169 ( 9.581 4.986 1.779) 10.946 9.384 ( -10.066 1.103 -2.228) 10.368 9.736 ( 3.977 -0.885 -10.580) 11.338 9.803 ( -2.320 -0.512 -9.562) 9.852 10.158 ( 6.928 2.086 3.859) 8.200 10.339 ( -8.787 -2.168 4.027) 9.905 10.418 ( 8.284 -0.728 1.691) 8.486 10.524 ( -0.328 -1.609 4.414) 4.709 11.101 ( 11.587 -18.760 -3.366) 22.305 11.436 ( -17.890 -19.556 -2.321) 26.606 12.018 ( 11.102 18.284 -11.038) 24.071 12.235 ( -8.996 14.539 -9.692) 19.653 17.907 ( 0.422 -0.598 -10.196) 10.222 17.915 ( -0.254 -0.473 -10.142) 10.156 18.242 ( 7.500 1.608 23.556) 24.773 18.433 ( -10.647 0.204 24.733) 26.928 19.458 ( 8.043 -6.410 0.279) 10.289 19.647 ( -9.656 -7.671 0.188) 12.334 20.111 ( 0.143 3.154 -11.036) 11.478 20.120 ( -0.646 2.688 -10.296) 10.660 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 8.183 8.183 6.956) 13.502 1.772 ( 4.197 4.197 10.935) 12.442 2.093 ( 2.459 2.459 4.526) 5.707 2.319 ( -1.022 -1.022 1.229) 1.897 2.325 ( 2.546 2.546 -8.079) 8.845 2.533 ( -1.447 -1.447 -3.112) 3.725 2.603 ( 3.687 3.687 1.434) 5.408 3.021 ( 3.020 3.020 3.886) 5.774 3.141 ( -0.512 -0.512 -8.651) 8.681 3.255 ( 8.518 8.518 0.254) 12.049 3.355 ( -5.901 -5.901 7.556) 11.258 3.629 ( 9.692 9.692 3.007) 14.033 3.650 ( 4.797 4.797 18.638) 19.834 3.835 ( -0.352 -0.352 -2.632) 2.678 4.030 ( -3.209 -3.209 11.671) 12.522 4.118 ( 7.941 7.941 -6.434) 12.943 4.305 ( -4.594 -4.594 3.886) 7.571 4.509 ( 4.502 4.502 5.219) 8.233 4.813 ( -7.968 -7.968 5.844) 12.693 4.845 ( 1.100 1.100 2.072) 2.591 5.249 ( 1.704 1.704 -4.111) 4.765 5.306 ( -3.764 -3.764 3.412) 6.323 5.606 ( -5.506 -5.506 4.057) 8.781 5.817 ( -2.534 -2.534 7.534) 8.343 5.826 ( -1.430 -1.430 11.623) 11.798 5.971 ( -2.545 -2.545 12.891) 13.384 6.147 ( 4.506 4.506 8.051) 10.267 6.245 ( -4.142 -4.142 2.504) 6.370 6.527 ( -13.434 -13.434 11.891) 22.413 6.736 ( -8.062 -8.062 4.117) 12.122 6.961 ( 3.294 3.294 -5.795) 7.436 7.271 ( -4.887 -4.887 3.834) 7.903 7.925 ( 18.471 18.471 -13.031) 29.192 8.549 ( 4.985 4.985 -8.569) 11.096 9.182 ( 8.553 8.553 -2.453) 12.343 9.553 ( -3.949 -3.949 -1.547) 5.795 9.620 ( 1.177 1.177 -12.477) 12.588 9.826 ( -0.951 -0.951 -10.024) 10.114 10.166 ( 4.021 4.021 3.970) 6.935 10.255 ( 5.781 5.781 3.041) 8.723 10.320 ( 0.208 0.208 1.584) 1.611 10.478 ( -2.937 -2.937 3.237) 5.266 10.821 ( -7.609 -7.609 2.487) 11.044 11.421 ( -19.483 -19.483 -0.821) 27.565 12.115 ( 14.051 14.051 -15.399) 25.139 12.493 ( 2.447 2.447 -11.008) 11.539 17.892 ( -0.178 -0.178 -10.114) 10.117 17.911 ( -0.351 -0.351 -9.922) 9.935 18.181 ( 4.195 4.195 23.087) 23.837 18.586 ( -6.768 -6.768 26.499) 28.175 19.263 ( 0.235 0.235 0.032) 0.334 19.662 ( -9.247 -9.247 -0.280) 13.080 20.151 ( 1.115 1.115 -9.827) 9.953 20.164 ( 0.584 0.584 -10.238) 10.271 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 2.292 2.937 6.369) 7.379 1.856 ( 1.581 3.394 2.816) 4.685 2.183 ( 4.723 3.816 5.572) 8.241 2.264 ( -3.081 2.329 2.204) 4.446 2.427 ( 5.229 -2.894 -6.901) 9.129 2.502 ( -1.874 -3.067 -5.842) 6.860 2.744 ( 10.505 4.571 4.171) 12.192 3.026 ( -12.072 1.508 -1.280) 12.233 3.095 ( -0.910 6.798 4.902) 8.430 3.122 ( -1.291 2.374 -5.714) 6.321 3.568 ( 13.465 -2.552 3.743) 14.207 3.726 ( -0.590 3.405 2.510) 4.271 3.750 ( 4.186 1.761 14.378) 15.078 3.834 ( -1.160 -1.270 4.384) 4.709 3.946 ( -2.077 -3.738 11.583) 12.347 4.077 ( -12.345 -8.647 3.093) 15.386 4.422 ( 15.802 14.431 -2.552) 21.551 4.623 ( -2.683 0.533 5.086) 5.775 4.757 ( 8.907 1.701 11.847) 14.919 4.914 ( 6.070 2.016 3.408) 7.247 5.079 ( -14.193 11.299 -2.257) 18.281 5.132 ( -12.543 -4.615 11.482) 17.620 5.610 ( 5.855 -4.428 5.432) 9.132 5.750 ( -6.361 -1.441 12.338) 13.955 5.822 ( 3.829 -6.926 6.724) 10.385 5.933 ( -4.078 -7.953 5.560) 10.526 6.182 ( 3.631 -4.271 7.429) 9.307 6.310 ( -5.724 -11.827 15.721) 20.489 6.347 ( 7.723 -7.380 6.513) 12.511 6.548 ( -9.494 -7.818 6.295) 13.816 7.021 ( 3.614 9.056 -8.472) 12.917 7.136 ( -6.859 6.229 -5.651) 10.852 8.323 ( 16.835 9.375 -10.315) 21.857 8.562 ( -4.938 7.097 -10.247) 13.407 9.313 ( 4.543 7.699 -0.737) 8.969 9.421 ( -6.351 2.268 1.128) 6.837 9.691 ( 4.306 -2.917 -9.405) 10.747 9.779 ( -3.536 -2.177 -9.145) 10.044 10.229 ( 2.859 4.509 -0.097) 5.340 10.300 ( -3.122 -0.811 1.099) 3.407 10.403 ( 6.442 -0.269 1.769) 6.686 10.476 ( 1.162 -2.836 3.736) 4.832 10.756 ( 4.051 -13.456 0.222) 14.054 11.018 ( -17.712 -19.232 -0.647) 26.154 12.357 ( 8.797 13.094 -16.888) 23.109 12.485 ( -3.252 8.802 -14.927) 17.631 17.894 ( 0.278 -0.588 -10.085) 10.106 17.902 ( -0.477 -0.672 -10.087) 10.121 18.288 ( 5.977 2.640 24.892) 25.735 18.431 ( -7.375 -0.592 26.456) 27.471 19.327 ( 5.386 -4.969 0.151) 7.329 19.474 ( -8.255 -7.998 0.186) 11.495 20.164 ( 0.314 1.731 -10.324) 10.472 20.168 ( -0.066 1.597 -10.457) 10.579 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 1.820 1.820 3.964) 4.726 1.907 ( 1.037 1.037 2.261) 2.695 2.255 ( 2.320 2.320 5.007) 5.986 2.284 ( -0.504 -0.504 3.996) 4.059 2.411 ( 1.230 1.230 -8.796) 8.966 2.447 ( -1.960 -1.960 -8.048) 8.513 2.879 ( 7.057 7.057 2.864) 10.382 2.997 ( -3.644 -3.644 -3.983) 6.513 3.189 ( 4.218 4.218 -3.740) 7.041 3.246 ( 2.718 2.718 6.988) 7.975 3.552 ( 4.798 4.798 2.611) 7.271 3.751 ( 0.130 0.130 -0.396) 0.437 3.777 ( -3.308 -3.308 -2.331) 5.226 3.808 ( -12.412 -12.412 3.929) 17.987 3.819 ( 2.186 2.186 24.341) 24.537 3.879 ( -3.098 -3.098 22.777) 23.194 4.667 ( 3.346 3.346 10.185) 11.230 4.696 ( 6.904 6.904 3.031) 10.223 4.787 ( 3.274 3.274 19.400) 19.945 4.979 ( -9.457 -9.457 15.873) 20.757 5.068 ( 13.638 13.638 -3.697) 19.638 5.337 ( 2.459 2.459 -7.594) 8.352 5.444 ( -1.916 -1.916 0.217) 2.719 5.670 ( -7.606 -7.606 10.624) 15.118 5.715 ( -3.248 -3.248 11.620) 12.495 5.734 ( -7.024 -7.024 -3.106) 10.407 6.156 ( -0.223 -0.223 19.269) 19.271 6.163 ( -1.859 -1.859 22.055) 22.212 6.290 ( 1.733 1.733 9.582) 9.891 6.390 ( -6.757 -6.757 8.875) 13.042 7.167 ( 4.933 4.933 -17.216) 18.576 7.218 ( 0.627 0.627 -19.642) 19.662 8.512 ( 8.154 8.154 -4.171) 12.262 8.625 ( -1.497 -1.497 -5.936) 6.303 9.442 ( 3.584 3.584 -2.744) 5.764 9.463 ( 1.069 1.069 1.248) 1.961 9.656 ( 0.560 0.560 -10.187) 10.217 9.711 ( -3.744 -3.744 -8.679) 10.167 10.322 ( 2.947 2.947 -1.011) 4.289 10.333 ( 3.825 3.825 -2.694) 6.043 10.417 ( -0.732 -0.732 2.598) 2.797 10.431 ( 2.104 2.104 3.797) 4.825 10.541 ( -6.317 -6.317 -0.258) 8.937 10.656 ( -14.002 -14.002 0.624) 19.811 12.557 ( 5.705 5.705 -19.332) 20.948 12.598 ( 1.784 1.784 -18.485) 18.656 17.886 ( -0.097 -0.097 -9.978) 9.979 17.890 ( -0.437 -0.437 -10.002) 10.021 18.348 ( 2.877 2.877 26.505) 26.816 18.402 ( -2.084 -2.084 27.363) 27.521 19.274 ( 0.196 0.196 -0.093) 0.293 19.332 ( -5.064 -5.064 0.127) 7.162 20.186 ( 0.471 0.471 -10.212) 10.234 20.187 ( 0.357 0.357 -10.307) 10.320 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.000 0.000 18.019) 18.019 1.588 ( 0.000 0.000 18.019) 18.019 2.111 ( -0.000 -0.000 -5.484) 5.484 2.147 ( -0.000 0.000 -4.526) 4.526 2.147 ( -0.000 0.000 -4.526) 4.526 2.458 ( 0.000 0.000 -6.426) 6.426 2.458 ( 0.000 0.000 -6.426) 6.426 2.658 ( 0.000 0.000 0.136) 0.136 2.856 ( -0.000 -0.000 14.936) 14.936 3.259 ( 0.000 0.000 -6.547) 6.547 3.450 ( 0.000 0.000 -0.145) 0.145 3.450 ( -0.000 -0.000 -0.145) 0.145 3.587 ( -0.000 -0.000 2.083) 2.083 3.859 ( 0.000 0.000 -1.735) 1.735 3.859 ( -0.000 -0.000 -1.735) 1.735 3.899 ( 0.000 0.000 18.315) 18.315 4.843 ( 0.000 0.000 -0.754) 0.754 4.859 ( -0.000 0.000 7.710) 7.710 4.859 ( 0.000 0.000 7.710) 7.710 5.175 ( 0.000 0.000 0.963) 0.963 5.178 ( 0.000 0.000 -7.224) 7.224 5.178 ( 0.000 0.000 -7.224) 7.224 5.555 ( 0.000 -0.000 -9.412) 9.412 5.555 ( 0.000 0.000 -9.412) 9.412 5.562 ( 0.000 0.000 3.956) 3.956 5.677 ( -0.000 -0.000 -8.468) 8.468 6.345 ( 0.000 0.000 -2.187) 2.187 6.661 ( 0.000 0.000 15.562) 15.562 6.661 ( -0.000 -0.000 15.562) 15.562 7.151 ( 0.000 0.000 2.700) 2.700 7.369 ( -0.000 -0.000 4.275) 4.275 8.032 ( -0.000 -0.000 -1.857) 1.857 8.080 ( 0.000 0.000 -7.361) 7.361 8.139 ( 0.000 0.000 7.764) 7.764 8.139 ( -0.000 -0.000 7.764) 7.764 9.282 ( 0.000 0.000 -10.697) 10.697 9.282 ( -0.000 -0.000 -10.697) 10.697 9.657 ( 0.000 0.000 -7.433) 7.433 9.697 ( 0.000 0.000 0.928) 0.928 9.697 ( 0.000 0.000 0.928) 0.928 10.490 ( 0.000 0.000 9.341) 9.341 10.504 ( 0.000 0.000 -3.618) 3.618 11.499 ( 0.000 0.000 6.617) 6.617 11.700 ( 0.000 0.000 3.638) 3.638 12.405 ( 0.000 -0.000 0.791) 0.791 12.405 ( 0.000 0.000 0.791) 0.791 17.717 ( 0.000 -0.000 -6.407) 6.407 17.717 ( -0.000 -0.000 -6.407) 6.407 18.455 ( -0.000 -0.000 23.568) 23.568 19.273 ( 0.000 0.000 0.183) 0.183 19.273 ( 0.000 0.000 0.183) 0.183 19.677 ( 0.000 0.000 -19.703) 19.703 20.084 ( -0.000 -0.000 -0.221) 0.221 20.329 ( 0.000 0.000 -0.280) 0.280 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 5.394 0.000 15.407) 16.324 1.715 ( 10.026 0.000 13.613) 16.907 2.105 ( 0.824 0.000 -0.640) 1.044 2.155 ( 0.323 0.000 -0.018) 0.324 2.223 ( 5.686 0.000 -6.487) 8.626 2.472 ( 1.530 0.000 -6.453) 6.632 2.484 ( 3.406 0.000 -6.031) 6.927 2.726 ( 0.348 0.000 2.403) 2.428 2.870 ( 7.432 0.000 8.444) 11.249 3.150 ( -4.121 0.000 -4.751) 6.289 3.438 ( -1.002 0.000 1.931) 2.176 3.561 ( 0.730 0.000 0.656) 0.981 3.709 ( 11.351 0.000 1.366) 11.433 3.715 ( -4.472 0.000 10.331) 11.257 3.934 ( 10.026 0.000 -1.076) 10.084 4.007 ( 2.001 0.000 4.688) 5.098 4.440 ( -18.007 0.000 -3.941) 18.433 4.735 ( -11.494 0.000 4.133) 12.214 4.970 ( 1.052 0.000 8.576) 8.640 5.118 ( -2.343 0.000 -1.060) 2.572 5.237 ( 3.851 0.000 -4.290) 5.765 5.406 ( -9.655 0.000 -0.669) 9.678 5.525 ( 18.868 0.000 -5.824) 19.746 5.668 ( 6.001 0.000 -5.179) 7.926 5.724 ( 9.703 0.000 -2.659) 10.061 5.807 ( 13.060 0.000 -7.868) 15.247 6.400 ( 6.790 0.000 -6.530) 9.421 6.606 ( -4.552 0.000 14.771) 15.456 6.627 ( -2.859 0.000 16.179) 16.430 7.098 ( -5.030 0.000 2.463) 5.600 7.227 ( -10.325 0.000 3.920) 11.044 7.683 ( -17.542 0.000 1.387) 17.597 7.958 ( -6.458 0.000 8.157) 10.404 8.167 ( 1.668 0.000 -0.318) 1.698 8.544 ( 18.594 0.000 -0.240) 18.596 9.271 ( -0.795 0.000 -11.948) 11.974 9.310 ( 2.646 0.000 -10.919) 11.235 9.661 ( 0.339 0.000 -6.920) 6.928 9.798 ( 9.001 0.000 0.333) 9.007 9.909 ( 18.467 0.000 -0.139) 18.467 10.457 ( -2.778 0.000 9.342) 9.746 10.539 ( 2.791 0.000 -2.328) 3.634 11.532 ( 3.123 0.000 6.645) 7.342 11.537 ( -14.428 0.000 2.691) 14.676 12.308 ( -9.119 0.000 -0.337) 9.125 12.344 ( -5.746 0.000 0.481) 5.766 17.717 ( 0.026 0.000 -6.488) 6.488 17.725 ( 0.588 0.000 -6.364) 6.391 18.485 ( 2.813 0.000 23.347) 23.516 19.212 ( -5.490 0.000 3.641) 6.587 19.298 ( 2.423 0.000 -0.018) 2.423 19.686 ( 0.908 0.000 -19.098) 19.120 20.042 ( -3.671 0.000 -2.280) 4.321 20.236 ( -8.249 0.000 0.678) 8.277 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 6.237 0.000 9.933) 11.729 1.919 ( 7.890 0.000 8.226) 11.398 2.137 ( -1.890 0.000 2.227) 2.921 2.148 ( 2.652 0.000 3.263) 4.205 2.350 ( 4.966 0.000 -6.874) 8.480 2.549 ( 6.890 0.000 -3.778) 7.858 2.559 ( -1.422 0.000 -5.520) 5.700 2.735 ( 7.805 0.000 4.906) 9.219 3.117 ( 8.548 0.000 7.923) 11.655 3.125 ( 1.257 0.000 -1.548) 1.994 3.466 ( 6.178 0.000 1.088) 6.273 3.566 ( 0.302 0.000 -1.067) 1.109 3.701 ( 3.224 0.000 2.682) 4.193 3.840 ( 3.545 0.000 1.778) 3.966 3.959 ( -5.974 0.000 0.973) 6.053 4.154 ( -7.988 0.000 -0.325) 7.995 4.272 ( 6.505 0.000 4.953) 8.176 4.471 ( -0.718 0.000 -2.682) 2.776 4.991 ( 1.236 0.000 8.521) 8.610 5.054 ( -9.513 0.000 2.235) 9.772 5.130 ( -10.016 0.000 0.571) 10.032 5.372 ( 7.890 0.000 -5.218) 9.460 5.647 ( -8.348 0.000 0.729) 8.380 5.852 ( 10.119 0.000 -7.269) 12.460 5.954 ( 11.652 0.000 -1.017) 11.696 6.048 ( 9.079 0.000 -0.431) 9.089 6.508 ( -3.762 0.000 12.222) 12.788 6.511 ( -2.415 0.000 -1.483) 2.834 6.584 ( -0.622 0.000 11.331) 11.348 6.938 ( -10.037 0.000 1.396) 10.133 7.176 ( 5.511 0.000 -2.209) 5.937 7.435 ( -0.074 0.000 1.235) 1.237 7.767 ( -11.515 0.000 15.702) 19.472 8.174 ( -1.779 0.000 -4.919) 5.231 8.883 ( 13.436 0.000 0.576) 13.449 9.255 ( -0.744 0.000 -12.435) 12.457 9.390 ( 4.819 0.000 -11.041) 12.047 9.655 ( -1.240 0.000 -7.375) 7.478 10.046 ( 13.345 0.000 1.044) 13.386 10.380 ( 23.404 0.000 -0.193) 23.405 10.402 ( -1.309 0.000 8.230) 8.333 10.587 ( 0.610 0.000 0.866) 1.059 11.171 ( -17.188 0.000 -2.453) 17.362 11.625 ( 5.460 0.000 6.346) 8.372 12.028 ( -17.079 0.000 -3.505) 17.435 12.174 ( -9.790 0.000 0.426) 9.799 17.720 ( 0.228 0.000 -6.633) 6.637 17.736 ( 0.320 0.000 -6.351) 6.359 18.572 ( 5.307 0.000 22.614) 23.228 19.059 ( -8.450 0.000 10.981) 13.856 19.380 ( 5.508 0.000 -0.411) 5.524 19.716 ( 1.919 0.000 -17.404) 17.509 19.945 ( -5.311 0.000 -7.008) 8.793 20.016 ( -11.673 0.000 1.401) 11.757 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 5.113 0.000 8.359) 9.799 1.988 ( -2.115 0.000 11.130) 11.330 2.138 ( 2.986 0.000 -2.053) 3.624 2.183 ( -0.091 0.000 2.573) 2.574 2.414 ( 2.232 0.000 -8.848) 9.125 2.479 ( -4.002 0.000 -6.906) 7.981 2.759 ( 11.058 0.000 1.446) 11.152 2.902 ( 1.151 0.000 3.317) 3.511 3.172 ( 1.256 0.000 11.950) 12.016 3.173 ( 2.209 0.000 4.826) 5.308 3.577 ( 1.484 0.000 -2.946) 3.299 3.577 ( 0.627 0.000 -3.013) 3.078 3.789 ( 1.694 0.000 -12.464) 12.578 3.905 ( 1.755 0.000 3.744) 4.135 3.954 ( 2.798 0.000 10.065) 10.447 3.994 ( -14.467 0.000 -4.784) 15.237 4.153 ( 14.797 0.000 -0.103) 14.797 4.630 ( -24.052 0.000 0.637) 24.061 4.888 ( 23.528 0.000 6.537) 24.420 5.025 ( 1.873 0.000 7.865) 8.085 5.065 ( -1.818 0.000 5.369) 5.668 5.346 ( -18.975 0.000 7.486) 20.398 5.578 ( 11.206 0.000 -4.509) 12.079 5.815 ( -9.829 0.000 -4.672) 10.883 6.194 ( 10.272 0.000 0.816) 10.305 6.304 ( 8.665 0.000 -0.609) 8.686 6.422 ( 0.440 0.000 2.683) 2.719 6.480 ( 1.530 0.000 6.009) 6.201 6.556 ( -3.333 0.000 0.298) 3.346 6.681 ( -14.006 0.000 -0.618) 14.020 7.237 ( 7.038 0.000 15.338) 16.876 7.487 ( -14.156 0.000 18.693) 23.448 7.751 ( 18.925 0.000 -9.247) 21.063 8.059 ( -9.752 0.000 -7.750) 12.457 9.110 ( 8.064 0.000 -1.559) 8.213 9.224 ( -2.915 0.000 -8.065) 8.576 9.503 ( 5.427 0.000 -10.055) 11.426 9.603 ( -3.737 0.000 -8.473) 9.261 10.294 ( 9.554 0.000 6.570) 11.595 10.468 ( 8.058 0.000 2.244) 8.365 10.502 ( -9.167 0.000 6.381) 11.170 10.635 ( -4.277 0.000 4.599) 6.281 11.121 ( 18.236 0.000 -13.120) 22.465 11.593 ( -21.897 0.000 -6.773) 22.921 11.772 ( 6.916 0.000 3.583) 7.789 11.958 ( -10.037 0.000 1.831) 10.203 17.727 ( 0.449 0.000 -6.644) 6.659 17.736 ( -0.277 0.000 -6.485) 6.491 18.706 ( 7.309 0.000 20.911) 22.151 18.875 ( -8.614 0.000 17.270) 19.299 19.533 ( 9.005 0.000 -0.495) 9.018 19.754 ( -11.542 0.000 -0.342) 11.548 19.769 ( 3.141 0.000 -14.740) 15.071 19.850 ( -4.567 0.000 -10.612) 11.553 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 4.878 4.878 14.579) 16.129 1.791 ( 6.136 6.136 9.561) 12.912 2.107 ( 1.408 1.408 3.271) 3.829 2.200 ( 0.485 0.485 1.523) 1.670 2.214 ( 2.066 2.066 -6.992) 7.577 2.466 ( 1.199 1.199 -4.660) 4.959 2.540 ( 1.499 1.499 -5.856) 6.228 2.863 ( 8.299 8.299 -0.796) 11.764 2.886 ( 6.964 6.964 8.868) 13.252 3.070 ( -4.207 -4.207 -6.012) 8.458 3.400 ( -2.864 -2.864 3.518) 5.365 3.631 ( 1.127 1.127 2.514) 2.977 3.772 ( 3.666 3.666 12.253) 13.304 3.779 ( 3.767 3.767 -0.091) 5.327 3.941 ( 10.306 10.306 -1.812) 14.687 4.056 ( -1.507 -1.507 1.966) 2.899 4.270 ( -7.896 -7.896 -2.334) 11.408 4.775 ( -3.789 -3.789 8.036) 9.659 4.926 ( -1.355 -1.355 5.843) 6.150 5.145 ( 0.167 0.167 -1.492) 1.511 5.183 ( -1.815 -1.815 -5.999) 6.525 5.288 ( -5.675 -5.675 -1.932) 8.255 5.650 ( 1.479 1.479 -0.886) 2.272 5.695 ( 11.249 11.249 -1.729) 16.002 5.812 ( 4.028 4.028 -9.089) 10.727 5.975 ( 9.020 9.020 -1.702) 12.869 6.435 ( -0.710 -0.710 -3.197) 3.351 6.597 ( -3.228 -3.228 14.139) 14.857 6.659 ( 10.979 10.979 9.301) 18.099 7.046 ( -4.744 -4.744 2.437) 7.138 7.089 ( -10.673 -10.673 2.482) 15.297 7.496 ( -12.528 -12.528 3.475) 18.055 7.898 ( -5.744 -5.744 12.261) 14.708 8.218 ( 3.048 3.048 -4.462) 6.205 8.709 ( 12.451 12.451 -0.404) 17.614 9.284 ( 0.679 0.679 -11.639) 11.679 9.322 ( 1.569 1.569 -12.362) 12.560 9.662 ( -0.116 -0.116 -6.851) 6.853 9.938 ( 9.250 9.250 1.893) 13.218 9.996 ( 11.131 11.131 -1.942) 15.861 10.427 ( -2.553 -2.553 9.336) 10.010 10.563 ( 1.950 1.950 -1.152) 2.989 11.371 ( -12.716 -12.716 4.367) 18.505 11.603 ( 4.324 4.324 3.146) 6.876 12.128 ( -12.772 -12.772 0.344) 18.066 12.369 ( -1.636 -1.636 -1.590) 2.807 17.716 ( -0.067 -0.067 -6.378) 6.379 17.729 ( 0.326 0.326 -6.461) 6.478 18.515 ( 2.828 2.828 23.200) 23.542 19.212 ( -2.646 -2.646 7.109) 8.034 19.261 ( -0.417 -0.417 -0.250) 0.641 19.690 ( 0.306 0.306 -18.099) 18.104 20.012 ( -2.711 -2.711 -4.427) 5.856 20.160 ( -6.805 -6.805 0.754) 9.653 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 5.441 3.585 9.665) 11.656 1.936 ( 6.511 1.517 7.388) 9.964 2.152 ( -0.039 2.171 4.506) 5.002 2.185 ( 1.694 2.583 1.483) 3.426 2.313 ( 5.626 -2.545 -4.799) 7.820 2.499 ( -1.139 -1.024 -2.263) 2.732 2.551 ( 3.939 -0.114 -3.921) 5.559 2.961 ( 4.809 13.310 2.000) 14.292 3.031 ( 0.875 -4.578 -5.294) 7.053 3.134 ( 4.425 0.286 6.855) 8.164 3.453 ( 10.660 2.525 -2.656) 11.272 3.621 ( 0.011 1.520 4.606) 4.850 3.792 ( 2.437 2.257 -1.291) 3.564 3.872 ( 1.057 1.469 6.300) 6.555 3.912 ( -3.266 -0.457 -2.379) 4.066 4.153 ( -0.234 7.954 5.994) 9.962 4.371 ( 11.381 5.281 6.681) 14.215 4.561 ( -5.737 5.508 0.279) 7.958 4.933 ( -1.592 -4.220 5.161) 6.854 5.044 ( -10.640 -4.730 1.770) 11.777 5.103 ( -2.333 2.015 1.537) 3.444 5.325 ( 6.842 -3.320 -4.803) 8.995 5.705 ( -1.717 1.788 0.780) 2.599 5.843 ( 2.522 1.921 -5.847) 6.651 5.909 ( 5.941 -0.644 -0.753) 6.023 6.126 ( 8.310 3.627 1.393) 9.173 6.355 ( -4.934 -7.699 4.214) 10.069 6.512 ( -3.746 -3.921 11.289) 12.523 6.743 ( -7.426 6.898 1.558) 10.254 6.874 ( -9.688 -5.973 1.521) 11.482 7.095 ( 2.030 -6.604 6.891) 9.758 7.406 ( 14.446 3.084 -5.006) 15.596 7.717 ( -11.023 -5.031 16.205) 20.234 8.256 ( -0.286 6.299 -6.615) 9.139 8.966 ( 10.831 6.962 -0.265) 12.878 9.285 ( -0.569 2.811 -11.941) 12.281 9.390 ( 4.655 -0.180 -11.805) 12.691 9.648 ( -1.379 -0.675 -7.369) 7.527 10.124 ( 9.584 6.981 1.461) 11.947 10.355 ( 16.463 -1.686 1.368) 16.606 10.380 ( 1.534 -2.002 6.987) 7.428 10.589 ( -0.666 -0.162 1.879) 2.000 11.049 ( -15.213 -9.907 -0.347) 18.158 11.723 ( 6.212 7.416 1.364) 9.770 11.796 ( -17.559 -15.811 -1.029) 23.651 12.272 ( -7.153 3.762 -3.566) 8.834 17.716 ( 0.156 -0.247 -6.439) 6.445 17.734 ( 0.073 -0.145 -6.433) 6.435 18.602 ( 5.248 2.778 22.663) 23.428 19.077 ( -8.165 1.465 12.614) 15.097 19.325 ( 5.059 -4.570 0.863) 6.872 19.693 ( -0.383 -2.262 -13.979) 14.166 19.939 ( -4.084 -0.660 -8.972) 9.880 19.984 ( -8.509 -2.622 -1.576) 9.042 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 4.457 2.154 8.372) 9.726 1.998 ( -1.482 0.917 10.559) 10.702 2.163 ( 2.952 2.268 -1.505) 4.015 2.216 ( -0.629 2.748 1.690) 3.286 2.401 ( 2.415 -1.611 -7.315) 7.870 2.446 ( -2.373 -2.517 -5.461) 6.465 2.745 ( 12.650 0.937 2.802) 12.991 2.977 ( -5.785 4.197 2.787) 7.671 3.063 ( 1.501 -6.462 -1.972) 6.921 3.114 ( -2.826 -4.473 3.621) 6.412 3.600 ( 5.783 4.099 0.459) 7.104 3.672 ( -0.061 4.770 1.535) 5.011 3.832 ( 2.500 1.091 -5.474) 6.116 3.946 ( -0.010 3.917 4.853) 6.236 4.066 ( 10.836 5.612 0.038) 12.203 4.111 ( -1.065 12.966 8.125) 15.338 4.185 ( -1.247 4.320 -0.146) 4.499 4.609 ( -21.869 -0.677 -0.657) 21.890 4.943 ( 22.059 4.789 8.963) 24.287 5.010 ( 2.191 -1.460 7.488) 7.937 5.061 ( -1.501 0.226 5.293) 5.507 5.367 ( -12.566 1.042 8.294) 15.092 5.602 ( 4.747 2.325 -5.014) 7.286 5.793 ( -8.956 -1.642 -5.499) 10.637 6.091 ( 11.326 -5.930 -0.057) 12.785 6.262 ( -4.400 -8.115 4.763) 10.387 6.336 ( 9.091 -1.396 3.545) 9.857 6.482 ( 3.138 -2.461 2.578) 4.748 6.550 ( -10.857 -3.670 -4.124) 12.180 6.665 ( -9.868 -1.104 -0.507) 9.942 7.155 ( 9.326 -7.095 17.614) 21.156 7.431 ( -14.389 -5.215 18.214) 23.791 7.863 ( 19.826 10.472 -9.419) 24.320 8.168 ( -8.841 9.298 -8.010) 15.126 9.151 ( 6.716 3.662 -2.210) 7.962 9.252 ( -2.910 2.575 -7.766) 8.684 9.501 ( 5.362 -0.211 -10.310) 11.623 9.597 ( -3.507 -0.529 -8.680) 9.377 10.301 ( 6.936 0.541 6.898) 9.797 10.448 ( 7.713 -1.611 1.857) 8.095 10.478 ( -8.542 -2.395 7.125) 11.378 10.602 ( -2.559 -2.747 3.230) 4.952 10.968 ( 13.681 -11.726 -8.059) 19.739 11.372 ( -20.783 -16.389 -3.179) 26.658 11.895 ( 8.802 9.310 -1.826) 12.941 12.090 ( -9.428 8.002 -3.924) 12.974 17.723 ( 0.405 -0.382 -6.497) 6.521 17.731 ( -0.337 -0.399 -6.451) 6.472 18.733 ( 7.140 2.534 21.248) 22.559 18.899 ( -8.374 2.097 18.074) 20.030 19.463 ( 7.758 -5.775 0.818) 9.706 19.629 ( -6.626 -7.007 -2.477) 9.957 19.850 ( -1.529 3.006 -12.299) 12.753 19.875 ( -2.914 1.731 -12.006) 12.475 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 4.120 4.120 8.858) 10.603 1.983 ( 2.878 2.878 7.051) 8.142 2.205 ( 0.735 0.735 -1.568) 1.881 2.243 ( 3.750 3.750 6.516) 8.401 2.298 ( 1.780 1.780 -2.906) 3.844 2.451 ( -3.545 -3.545 -4.291) 6.599 2.622 ( 6.628 6.628 1.272) 9.459 2.947 ( -1.105 -1.105 -9.099) 9.232 3.046 ( -5.236 -5.236 -0.347) 7.413 3.263 ( 9.616 9.616 0.407) 13.605 3.532 ( -4.550 -4.550 7.588) 9.949 3.675 ( 9.811 9.811 2.348) 14.072 3.771 ( -1.211 -1.211 -2.736) 3.228 3.857 ( 6.020 6.020 -7.163) 11.126 4.080 ( 8.628 8.628 12.510) 17.476 4.361 ( 5.319 5.319 13.926) 15.828 4.433 ( -6.781 -6.781 7.182) 11.981 4.645 ( 11.321 11.321 6.271) 17.194 4.895 ( 0.412 0.412 0.813) 1.000 4.953 ( -2.261 -2.261 6.936) 7.637 5.159 ( 0.089 0.089 -2.590) 2.593 5.265 ( 0.519 0.519 -5.803) 5.849 5.722 ( 0.474 0.474 5.032) 5.076 5.883 ( -2.607 -2.607 -2.328) 4.360 5.902 ( 0.715 0.715 -2.475) 2.673 6.164 ( -3.322 -3.322 5.687) 7.376 6.260 ( 3.039 3.039 3.561) 5.581 6.397 ( -5.857 -5.857 10.569) 13.428 6.710 ( -4.962 -4.962 -12.537) 14.367 6.723 ( -7.941 -7.941 5.109) 12.337 6.921 ( -8.465 -8.465 11.604) 16.673 7.544 ( -11.129 -11.129 14.537) 21.426 7.720 ( 22.185 22.185 -5.489) 31.851 8.382 ( 4.508 4.508 -5.806) 8.623 9.125 ( 7.074 7.074 -2.273) 10.259 9.370 ( 3.064 3.064 -10.153) 11.039 9.376 ( 0.683 0.683 -11.768) 11.808 9.626 ( -1.490 -1.490 -7.997) 8.270 10.300 ( 5.415 5.415 4.225) 8.747 10.337 ( 0.270 0.270 5.935) 5.947 10.353 ( 3.974 3.974 0.938) 5.697 10.557 ( -3.482 -3.482 4.068) 6.387 10.820 ( -10.115 -10.115 -1.711) 14.407 11.406 ( -19.721 -19.721 -0.572) 27.895 11.909 ( 8.966 8.966 -4.844) 13.573 12.295 ( -1.402 -1.402 -6.960) 7.237 17.712 ( -0.083 -0.083 -6.245) 6.246 17.729 ( -0.327 -0.327 -6.415) 6.432 18.685 ( 4.976 4.976 22.673) 23.740 19.081 ( -3.139 -3.139 19.729) 20.223 19.250 ( -0.024 -0.024 -0.923) 0.923 19.613 ( -5.422 -5.422 -5.278) 9.309 19.913 ( -1.588 -1.588 -11.934) 12.143 19.933 ( -1.799 -1.799 -9.880) 10.203 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 2.884 2.991 8.711) 9.651 2.023 ( -0.167 1.293 9.517) 9.606 2.224 ( 2.413 2.955 -2.469) 4.544 2.283 ( -1.380 3.195 0.655) 3.541 2.356 ( 2.395 -1.766 -1.138) 3.186 2.386 ( -1.639 -3.229 -4.925) 6.113 2.788 ( 7.714 0.748 -0.145) 7.752 2.925 ( -5.794 -6.486 -5.591) 10.339 3.001 ( 6.798 4.096 -4.287) 9.020 3.208 ( -10.715 11.160 3.766) 15.923 3.648 ( 9.630 -1.192 3.824) 10.429 3.720 ( -0.827 0.289 -0.809) 1.193 3.797 ( 6.218 -4.751 -1.862) 8.043 4.067 ( -7.840 3.681 6.233) 10.671 4.192 ( 3.695 2.380 5.835) 7.305 4.231 ( 1.688 5.669 13.140) 14.410 4.448 ( 7.550 16.162 6.517) 18.992 4.705 ( -11.519 10.020 0.037) 15.267 4.972 ( 4.508 -1.398 4.728) 6.680 5.057 ( -0.304 4.391 6.743) 8.053 5.106 ( 12.807 5.634 11.495) 18.108 5.359 ( 0.213 -2.093 4.718) 5.166 5.624 ( -4.330 -2.505 4.077) 6.454 5.745 ( -9.683 -4.703 -7.207) 12.955 6.018 ( 8.623 0.150 -1.268) 8.717 6.094 ( -1.055 -6.770 8.286) 10.752 6.273 ( -0.927 -4.197 6.559) 7.842 6.426 ( 7.626 -2.189 2.485) 8.314 6.457 ( -13.687 -0.484 -5.347) 14.703 6.609 ( -8.198 -3.655 -2.489) 9.314 6.950 ( 11.820 -12.399 7.566) 18.727 7.259 ( -15.235 -11.220 10.070) 21.434 8.163 ( 17.232 16.298 -3.747) 24.013 8.395 ( -4.526 10.656 -4.235) 12.328 9.246 ( 4.490 4.819 -4.166) 7.794 9.325 ( -3.098 4.000 -7.401) 8.965 9.488 ( 5.264 -1.166 -9.453) 10.883 9.579 ( -3.177 -1.294 -8.906) 9.544 10.312 ( 1.680 0.443 6.250) 6.487 10.395 ( -3.349 -3.778 6.329) 8.096 10.435 ( 3.860 0.069 1.424) 4.115 10.536 ( 0.385 -3.309 1.820) 3.796 10.714 ( 4.957 -11.219 -3.914) 12.875 10.999 ( -17.870 -17.792 -1.078) 25.240 12.087 ( 7.609 8.041 -8.264) 13.815 12.223 ( -5.155 4.233 -8.880) 11.106 17.714 ( 0.240 -0.354 -6.224) 6.239 17.721 ( -0.398 -0.487 -6.299) 6.330 18.807 ( 6.527 4.292 22.259) 23.590 18.954 ( -7.189 2.770 21.242) 22.596 19.329 ( 6.067 -5.976 1.306) 8.616 19.474 ( -7.197 -7.342 0.579) 10.297 19.892 ( -0.175 1.199 -14.877) 14.926 19.903 ( -1.050 0.827 -14.283) 14.345 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 1.641 1.641 9.284) 9.570 2.046 ( 0.606 0.606 9.357) 9.396 2.264 ( 1.283 1.283 -4.731) 5.067 2.307 ( -2.524 -2.524 -4.838) 6.012 2.346 ( 1.180 1.180 2.677) 3.155 2.351 ( 0.640 0.640 2.209) 2.387 2.777 ( -0.114 -0.114 -9.794) 9.796 2.813 ( -3.629 -3.629 -10.932) 12.077 3.207 ( 12.791 12.791 3.220) 18.374 3.427 ( -0.409 -0.409 7.850) 7.871 3.587 ( 4.762 4.762 0.910) 6.796 3.715 ( -0.578 -0.578 -2.038) 2.196 3.719 ( -1.227 -1.227 -2.592) 3.120 3.882 ( -14.452 -14.452 2.884) 20.641 4.322 ( 5.346 5.346 20.446) 21.800 4.352 ( 2.584 2.584 20.812) 21.130 4.765 ( 12.442 12.442 2.554) 17.781 4.876 ( 1.918 1.918 9.125) 9.520 4.992 ( 5.226 5.226 -4.154) 8.479 5.143 ( -0.669 -0.669 -8.972) 9.022 5.268 ( 6.853 6.853 17.209) 19.751 5.304 ( 3.457 3.457 8.056) 9.423 5.496 ( -7.497 -7.497 19.922) 22.567 5.549 ( -12.380 -12.380 -9.413) 19.877 5.983 ( -2.243 -2.243 12.702) 13.092 6.016 ( -3.424 -3.424 12.513) 13.417 6.311 ( 10.698 10.698 -8.249) 17.232 6.435 ( 2.512 2.512 5.180) 6.281 6.487 ( -2.366 -2.366 5.946) 6.823 6.615 ( -4.942 -4.942 11.089) 13.107 6.673 ( 0.921 0.921 -27.161) 27.193 6.969 ( -15.564 -15.564 -2.523) 22.155 8.467 ( 10.555 10.555 0.916) 14.955 8.552 ( 2.686 2.686 0.209) 3.804 9.337 ( 3.587 3.587 -6.071) 7.912 9.387 ( 0.113 0.113 -7.736) 7.737 9.472 ( 1.334 1.334 -6.636) 6.899 9.535 ( -3.019 -3.019 -7.851) 8.937 10.332 ( 1.437 1.437 2.180) 2.980 10.345 ( -0.324 -0.324 3.288) 3.319 10.450 ( -0.703 -0.703 0.700) 1.216 10.501 ( 2.154 2.154 2.461) 3.916 10.522 ( -5.665 -5.665 -1.713) 8.193 10.670 ( -12.234 -12.234 0.427) 17.306 12.219 ( 4.313 4.313 -11.479) 12.998 12.266 ( -0.150 -0.150 -11.571) 11.573 17.710 ( -0.033 -0.033 -6.060) 6.060 17.713 ( -0.294 -0.294 -6.105) 6.119 18.906 ( 4.733 4.733 24.203) 25.111 18.980 ( -1.336 -1.336 26.141) 26.210 19.256 ( 0.185 0.185 -1.169) 1.198 19.331 ( -5.856 -5.856 0.922) 8.333 19.907 ( 0.367 0.367 -16.002) 16.011 19.911 ( 0.031 0.031 -15.757) 15.758 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 -0.000 0.000) 0.000 1.801 ( -0.000 -0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.347 ( -0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.992 ( -0.000 -0.000 0.000) 0.000 3.188 ( 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 3.610 ( -0.000 -0.000 0.000) 0.000 3.838 ( 0.000 -0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.829 ( -0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( -0.000 -0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.415 ( -0.000 -0.000 0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.012 ( -0.000 -0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 -0.000 0.000) 0.000 9.157 ( 0.000 -0.000 0.000) 0.000 9.157 ( -0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.707 ( 0.000 0.000 0.000) 0.000 9.707 ( 0.000 0.000 0.000) 0.000 10.464 ( 0.000 0.000 0.000) 0.000 10.593 ( -0.000 -0.000 0.000) 0.000 11.572 ( 0.000 0.000 0.000) 0.000 11.741 ( -0.000 -0.000 0.000) 0.000 12.415 ( 0.000 0.000 0.000) 0.000 12.415 ( 0.000 0.000 0.000) 0.000 17.647 ( 0.000 0.000 0.000) 0.000 17.647 ( -0.000 -0.000 0.000) 0.000 18.811 ( 0.000 0.000 0.000) 0.000 19.273 ( 0.000 0.000 0.000) 0.000 19.273 ( 0.000 0.000 0.000) 0.000 19.365 ( 0.000 0.000 0.000) 0.000 20.081 ( -0.000 -0.000 0.000) 0.000 20.327 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 198 (42/50) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 3.170 0.000 -0.000) 3.170 1.844 ( 4.000 0.000 0.000) 4.000 2.067 ( 1.909 0.000 0.000) 1.909 2.229 ( 9.568 0.000 -0.000) 9.568 2.265 ( 11.665 0.000 0.000) 11.665 2.325 ( -2.112 0.000 -0.000) 2.112 2.339 ( -0.577 0.000 0.000) 0.577 2.737 ( 3.605 0.000 0.000) 3.605 2.969 ( 3.212 0.000 0.000) 3.212 3.096 ( -3.140 0.000 0.000) 3.140 3.452 ( 0.257 0.000 0.000) 0.257 3.568 ( 0.181 0.000 0.000) 0.181 3.728 ( 11.728 0.000 0.000) 11.728 3.764 ( -5.716 0.000 0.000) 5.716 3.921 ( 11.935 0.000 0.000) 11.935 4.179 ( 1.470 0.000 0.000) 1.470 4.367 ( -20.620 0.000 -0.000) 20.620 4.779 ( -15.488 0.000 0.000) 15.488 5.096 ( -0.264 0.000 0.000) 0.264 5.109 ( 0.518 0.000 0.000) 0.518 5.187 ( 2.839 0.000 0.000) 2.839 5.389 ( -8.320 0.000 0.000) 8.320 5.430 ( 18.191 0.000 -0.000) 18.191 5.636 ( 3.832 0.000 0.000) 3.832 5.696 ( 23.508 0.000 -0.000) 23.508 5.701 ( 9.693 0.000 0.000) 9.693 6.317 ( 2.631 0.000 0.000) 2.631 6.782 ( -5.570 0.000 0.000) 5.570 6.822 ( -2.353 0.000 -0.000) 2.353 7.130 ( -5.312 0.000 0.000) 5.312 7.270 ( -11.078 0.000 0.000) 11.078 7.688 ( -16.449 0.000 0.000) 16.449 8.040 ( 1.941 0.000 0.000) 1.941 8.169 ( -4.398 0.000 -0.000) 4.398 8.544 ( 18.405 0.000 0.000) 18.405 9.128 ( -2.078 0.000 0.000) 2.078 9.182 ( 2.372 0.000 0.000) 2.372 9.581 ( 0.415 0.000 0.000) 0.415 9.803 ( 8.805 0.000 0.000) 8.805 9.908 ( 17.522 0.000 0.000) 17.522 10.512 ( 4.098 0.000 0.000) 4.098 10.561 ( -2.809 0.000 0.000) 2.809 11.569 ( -15.435 0.000 0.000) 15.435 11.605 ( 3.095 0.000 0.000) 3.095 12.305 ( -10.266 0.000 0.000) 10.266 12.350 ( -5.961 0.000 0.000) 5.961 17.646 ( -0.061 0.000 0.000) 0.061 17.655 ( 0.621 0.000 0.000) 0.621 18.834 ( 2.149 0.000 0.000) 2.149 19.248 ( -2.287 0.000 0.000) 2.287 19.296 ( 2.232 0.000 0.000) 2.232 19.385 ( 1.937 0.000 -0.000) 1.937 20.015 ( -5.852 0.000 0.000) 5.852 20.244 ( -7.501 0.000 0.000) 7.501 ======================= Grid point 200 (43/50) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 4.902 0.000 -0.000) 4.902 1.962 ( 6.850 0.000 0.000) 6.850 2.129 ( 3.862 0.000 0.000) 3.862 2.258 ( -4.088 0.000 0.000) 4.088 2.321 ( -1.488 0.000 0.000) 1.488 2.442 ( 0.389 0.000 -0.000) 0.389 2.490 ( 14.183 0.000 0.000) 14.183 2.791 ( 7.843 0.000 0.000) 7.843 3.105 ( 3.744 0.000 0.000) 3.744 3.252 ( 18.246 0.000 -0.000) 18.246 3.452 ( -0.729 0.000 0.000) 0.729 3.549 ( -1.041 0.000 0.000) 1.041 3.636 ( -5.824 0.000 0.000) 5.824 3.862 ( 4.297 0.000 0.000) 4.297 4.035 ( -8.915 0.000 0.000) 8.915 4.165 ( -2.900 0.000 -0.000) 2.900 4.379 ( -21.209 0.000 -0.000) 21.209 4.391 ( 27.274 0.000 0.000) 27.274 5.097 ( -18.511 0.000 0.000) 18.511 5.103 ( 0.806 0.000 0.000) 0.806 5.122 ( 0.597 0.000 -0.000) 0.597 5.306 ( 8.099 0.000 0.000) 8.099 5.668 ( -3.018 0.000 0.000) 3.018 5.745 ( 10.287 0.000 -0.000) 10.287 5.937 ( 11.695 0.000 0.000) 11.695 6.041 ( 8.244 0.000 0.000) 8.244 6.454 ( 5.820 0.000 -0.000) 5.820 6.654 ( -5.693 0.000 0.000) 5.693 6.728 ( -8.045 0.000 0.000) 8.045 6.959 ( -10.866 0.000 0.000) 10.866 7.181 ( 9.801 0.000 0.000) 9.801 7.444 ( -4.901 0.000 0.000) 4.901 8.021 ( -9.700 0.000 0.000) 9.700 8.048 ( -2.230 0.000 -0.000) 2.230 8.890 ( 13.530 0.000 0.000) 13.530 9.102 ( 0.029 0.000 0.000) 0.029 9.258 ( 4.826 0.000 0.000) 4.826 9.570 ( -1.703 0.000 0.000) 1.703 10.055 ( 14.300 0.000 0.000) 14.300 10.375 ( 25.436 0.000 0.000) 25.436 10.497 ( -2.450 0.000 0.000) 2.450 10.596 ( 2.591 0.000 0.000) 2.591 11.153 ( -22.038 0.000 0.000) 22.038 11.694 ( 5.110 0.000 -0.000) 5.110 11.991 ( -19.189 0.000 0.000) 19.189 12.180 ( -9.470 0.000 0.000) 9.470 17.647 ( 0.168 0.000 0.000) 0.168 17.666 ( 0.287 0.000 0.000) 0.287 18.899 ( 3.877 0.000 0.000) 3.877 19.182 ( -3.897 0.000 0.000) 3.897 19.374 ( 5.397 0.000 0.000) 5.397 19.446 ( 3.797 0.000 -0.000) 3.797 19.859 ( -8.310 0.000 0.000) 8.310 20.031 ( -12.054 0.000 0.000) 12.054 ======================= Grid point 202 (44/50) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 5.528 0.000 -0.000) 5.528 2.112 ( 5.561 0.000 0.000) 5.561 2.162 ( -3.511 0.000 0.000) 3.511 2.227 ( 5.350 0.000 -0.000) 5.350 2.256 ( -4.871 0.000 0.000) 4.871 2.350 ( -6.113 0.000 -0.000) 6.113 2.789 ( 12.978 0.000 0.000) 12.978 2.950 ( 0.769 0.000 0.000) 0.769 3.232 ( 7.561 0.000 -0.000) 7.561 3.387 ( -5.989 0.000 -0.000) 5.989 3.535 ( -0.169 0.000 0.000) 0.169 3.549 ( -1.912 0.000 0.000) 1.912 3.556 ( 12.554 0.000 -0.000) 12.554 3.923 ( -21.008 0.000 0.000) 21.008 3.960 ( 5.076 0.000 0.000) 5.076 4.072 ( -5.325 0.000 -0.000) 5.325 4.145 ( 19.205 0.000 0.000) 19.205 4.637 ( -24.123 0.000 0.000) 24.123 4.968 ( 25.938 0.000 0.000) 25.938 5.121 ( 0.666 0.000 0.000) 0.666 5.131 ( 0.386 0.000 0.000) 0.386 5.449 ( -17.584 0.000 0.000) 17.584 5.514 ( 11.087 0.000 0.000) 11.087 5.737 ( -8.450 0.000 -0.000) 8.450 6.177 ( 10.696 0.000 0.000) 10.696 6.287 ( 10.986 0.000 0.000) 10.986 6.432 ( -2.726 0.000 0.000) 2.726 6.568 ( -2.120 0.000 0.000) 2.120 6.577 ( -3.475 0.000 0.000) 3.475 6.679 ( -15.191 0.000 0.000) 15.191 7.505 ( 9.626 0.000 0.000) 9.626 7.571 ( 20.271 0.000 -0.000) 20.271 7.769 ( -13.485 0.000 0.000) 13.485 7.911 ( -11.258 0.000 -0.000) 11.258 9.087 ( 4.962 0.000 0.000) 4.962 9.120 ( 0.818 0.000 0.000) 0.818 9.383 ( 6.538 0.000 0.000) 6.538 9.504 ( -4.560 0.000 0.000) 4.560 10.361 ( 13.411 0.000 0.000) 13.411 10.504 ( 4.456 0.000 0.000) 4.456 10.571 ( -5.565 0.000 0.000) 5.565 10.725 ( -16.509 0.000 0.000) 16.509 10.945 ( 27.633 0.000 -0.000) 27.633 11.513 ( -25.380 0.000 0.000) 25.380 11.818 ( 6.559 0.000 0.000) 6.559 11.980 ( -8.852 0.000 0.000) 8.852 17.654 ( 0.505 0.000 0.000) 0.505 17.665 ( -0.383 0.000 0.000) 0.383 18.991 ( 4.679 0.000 0.000) 4.679 19.090 ( -4.636 0.000 0.000) 4.636 19.530 ( 9.431 0.000 0.000) 9.431 19.546 ( 5.713 0.000 -0.000) 5.713 19.687 ( -7.601 0.000 -0.000) 7.601 19.765 ( -12.424 0.000 0.000) 12.424 ======================= Grid point 212 (45/50) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 3.096 3.096 0.000) 4.378 1.885 ( 3.807 3.807 0.000) 5.385 2.078 ( 1.392 1.392 -0.000) 1.969 2.260 ( 6.564 6.564 -0.000) 9.283 2.305 ( -1.640 -1.640 0.000) 2.319 2.339 ( -0.111 -0.111 0.000) 0.157 2.408 ( 6.607 6.607 -0.000) 9.344 2.855 ( 8.353 8.353 -0.000) 11.813 2.987 ( 6.371 6.371 -0.000) 9.011 3.000 ( -4.820 -4.820 0.000) 6.817 3.420 ( -5.248 -5.248 0.000) 7.422 3.661 ( 2.359 2.359 -0.000) 3.335 3.777 ( 1.969 1.969 -0.000) 2.784 3.855 ( 4.245 4.245 -0.000) 6.003 3.926 ( 13.163 13.163 0.000) 18.615 4.141 ( -14.879 -14.879 0.000) 21.042 4.258 ( 5.155 5.155 -0.000) 7.290 4.904 ( -3.773 -3.773 -0.000) 5.336 4.998 ( -3.575 -3.575 0.000) 5.055 5.071 ( -1.027 -1.027 0.000) 1.453 5.130 ( 0.938 0.938 -0.000) 1.327 5.269 ( -5.171 -5.171 0.000) 7.313 5.656 ( 1.453 1.453 0.000) 2.054 5.668 ( 11.825 11.825 0.000) 16.724 5.693 ( 4.540 4.540 -0.000) 6.421 5.946 ( 12.956 12.956 -0.000) 18.322 6.351 ( 2.925 2.925 0.000) 4.137 6.768 ( -3.912 -3.912 -0.000) 5.533 6.821 ( 4.943 4.943 -0.000) 6.991 7.077 ( -4.796 -4.796 -0.000) 6.782 7.115 ( -12.160 -12.160 -0.000) 17.197 7.525 ( -12.102 -12.102 0.000) 17.114 8.096 ( 4.129 4.129 0.000) 5.839 8.110 ( -5.373 -5.373 -0.000) 7.599 8.708 ( 12.373 12.373 0.000) 17.498 9.147 ( 0.376 0.376 0.000) 0.532 9.170 ( 0.664 0.664 0.000) 0.938 9.583 ( -0.089 -0.089 0.000) 0.125 9.959 ( 9.553 9.553 0.000) 13.510 9.976 ( 10.515 10.515 0.000) 14.871 10.531 ( -2.584 -2.584 0.000) 3.654 10.550 ( 3.095 3.095 0.000) 4.378 11.416 ( -13.702 -13.702 0.000) 19.377 11.644 ( 3.532 3.532 0.000) 4.995 12.132 ( -13.001 -13.001 0.000) 18.386 12.352 ( -2.778 -2.778 0.000) 3.928 17.646 ( -0.046 -0.046 0.000) 0.065 17.658 ( 0.309 0.309 0.000) 0.436 18.859 ( 2.308 2.308 0.000) 3.264 19.257 ( -0.614 -0.614 0.000) 0.868 19.288 ( 0.810 0.810 0.000) 1.145 19.403 ( 1.642 1.642 -0.000) 2.323 19.958 ( -5.116 -5.116 0.000) 7.235 20.170 ( -6.823 -6.823 0.000) 9.649 ======================= Grid point 214 (46/50) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 4.589 2.838 -0.000) 5.396 1.999 ( 6.683 3.313 0.000) 7.459 2.131 ( 3.524 0.266 -0.000) 3.534 2.253 ( -3.384 -0.312 0.000) 3.398 2.333 ( -0.783 0.922 -0.000) 1.210 2.439 ( -2.980 -1.238 -0.000) 3.227 2.487 ( 13.687 3.485 0.000) 14.124 2.955 ( 0.557 -8.852 -0.000) 8.870 2.994 ( 7.034 14.396 0.000) 16.023 3.282 ( -7.053 -11.965 -0.000) 13.889 3.345 ( 21.243 10.064 -0.000) 23.506 3.671 ( -0.077 5.431 -0.000) 5.432 3.743 ( -2.606 2.784 -0.000) 3.814 3.880 ( -6.906 -10.605 0.000) 12.655 3.956 ( 6.221 11.660 -0.000) 13.216 4.266 ( 2.978 10.678 -0.000) 11.085 4.476 ( 24.583 7.114 -0.000) 25.592 4.531 ( -20.830 9.365 0.000) 22.839 4.994 ( -12.186 -8.815 0.000) 15.040 5.071 ( 1.044 -1.702 -0.000) 1.997 5.143 ( 0.194 0.854 0.000) 0.876 5.246 ( 7.785 -4.633 0.000) 9.059 5.728 ( 5.321 -1.521 0.000) 5.534 5.750 ( -1.766 7.185 -0.000) 7.399 5.887 ( 6.176 -1.701 0.000) 6.406 6.134 ( 8.382 5.549 -0.000) 10.053 6.375 ( -1.256 -5.873 0.000) 6.006 6.646 ( -6.967 -4.463 -0.000) 8.274 6.761 ( -13.502 -1.268 0.000) 13.562 6.901 ( -9.431 -4.651 -0.000) 10.515 7.240 ( 23.509 11.463 0.000) 26.155 7.317 ( -4.798 -10.961 -0.000) 11.965 7.940 ( -10.807 -7.528 0.000) 13.170 8.155 ( 0.219 8.596 -0.000) 8.599 8.965 ( 10.521 6.107 0.000) 12.165 9.136 ( 0.110 3.202 0.000) 3.204 9.245 ( 5.315 -0.979 0.000) 5.404 9.563 ( -2.007 -0.778 0.000) 2.153 10.136 ( 10.299 7.322 0.000) 12.636 10.359 ( 21.302 -1.168 0.000) 21.334 10.472 ( -2.278 -2.162 0.000) 3.140 10.608 ( 1.420 0.897 0.000) 1.679 11.047 ( -19.535 -9.495 -0.000) 21.720 11.745 ( 5.624 4.402 -0.000) 7.142 11.785 ( -19.278 -15.521 0.000) 24.750 12.234 ( -7.810 1.683 0.000) 7.989 17.646 ( 0.095 -0.083 0.000) 0.126 17.664 ( 0.098 -0.191 0.000) 0.215 18.927 ( 4.002 2.585 0.000) 4.764 19.203 ( -3.600 1.944 0.000) 4.091 19.359 ( 5.294 -1.304 0.000) 5.452 19.454 ( 3.283 0.839 -0.000) 3.388 19.820 ( -7.354 -3.457 0.000) 8.126 19.975 ( -11.043 -5.138 0.000) 12.179 ======================= Grid point 216 (47/50) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 5.081 2.120 -0.000) 5.505 2.147 ( 4.779 3.112 0.000) 5.703 2.169 ( -2.304 0.792 0.000) 2.437 2.222 ( 4.975 -0.589 -0.000) 5.009 2.282 ( -4.450 2.197 0.000) 4.963 2.336 ( -5.659 -1.439 -0.000) 5.839 2.799 ( 14.572 3.219 0.000) 14.924 3.015 ( 4.761 -12.889 -0.000) 13.741 3.039 ( -5.829 7.102 0.000) 9.188 3.137 ( -6.521 -14.468 0.000) 15.869 3.675 ( 0.530 4.842 -0.000) 4.871 3.681 ( 13.312 10.084 0.000) 16.701 3.697 ( -1.647 3.949 -0.000) 4.279 3.979 ( -1.084 3.270 0.000) 3.445 4.095 ( 6.647 13.803 0.000) 15.320 4.172 ( 2.934 3.672 0.000) 4.700 4.221 ( -4.865 13.761 -0.000) 14.596 4.602 ( -22.563 -2.445 0.000) 22.695 5.044 ( 23.995 5.894 -0.000) 24.708 5.107 ( 2.850 0.180 -0.000) 2.855 5.139 ( 0.735 0.554 0.000) 0.920 5.467 ( 11.639 -4.414 0.000) 12.447 5.542 ( -17.761 8.804 -0.000) 19.823 5.696 ( -8.601 -3.411 -0.000) 9.253 6.059 ( 11.490 -7.606 0.000) 13.779 6.290 ( -8.038 -6.495 0.000) 10.334 6.367 ( 11.765 0.935 -0.000) 11.802 6.502 ( -4.205 -6.773 0.000) 7.972 6.558 ( -4.447 -3.061 0.000) 5.399 6.667 ( -11.873 -1.519 -0.000) 11.970 7.383 ( 10.218 -11.295 0.000) 15.231 7.665 ( -14.522 -9.705 0.000) 17.466 7.741 ( 20.775 15.331 -0.000) 25.819 8.064 ( -9.552 12.913 -0.000) 16.062 9.119 ( 4.044 2.743 0.000) 4.886 9.150 ( 0.473 2.674 0.000) 2.716 9.377 ( 6.555 -0.433 0.000) 6.569 9.495 ( -4.433 -0.825 0.000) 4.509 10.375 ( 11.327 1.296 0.000) 11.401 10.476 ( 3.831 -2.482 0.000) 4.564 10.565 ( -5.628 -0.644 -0.000) 5.665 10.670 ( -14.505 -5.016 0.000) 15.348 10.840 ( 23.318 -8.745 -0.000) 24.904 11.332 ( -22.839 -14.514 0.000) 27.061 11.883 ( 7.241 5.268 0.000) 8.954 12.053 ( -8.710 4.687 0.000) 9.891 17.651 ( 0.413 -0.233 0.000) 0.475 17.661 ( -0.373 -0.346 0.000) 0.509 19.020 ( 4.644 2.669 0.000) 5.356 19.117 ( -4.452 2.460 0.000) 5.086 19.510 ( 8.981 -1.902 0.000) 9.180 19.542 ( 5.050 -0.314 -0.000) 5.060 19.668 ( -6.776 -1.744 -0.000) 6.997 19.730 ( -11.540 -3.243 0.000) 11.987 ======================= Grid point 228 (48/50) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 4.197 4.197 -0.000) 5.935 2.095 ( 5.709 5.709 0.000) 8.073 2.150 ( 1.766 1.766 -0.000) 2.497 2.243 ( -0.981 -0.981 0.000) 1.388 2.353 ( 0.741 0.741 -0.000) 1.048 2.382 ( -3.859 -3.859 -0.000) 5.458 2.663 ( 12.158 12.158 -0.000) 17.194 2.813 ( -4.269 -4.269 0.000) 6.038 3.037 ( -10.654 -10.654 0.000) 15.067 3.268 ( 9.998 9.998 0.000) 14.140 3.658 ( -1.396 -1.396 -0.000) 1.975 3.710 ( -0.084 -0.084 -0.000) 0.118 3.713 ( 16.072 16.072 0.000) 22.729 3.740 ( -1.482 -1.482 -0.000) 2.095 4.233 ( 11.572 11.572 -0.000) 16.365 4.531 ( -12.967 -12.967 0.000) 18.338 4.539 ( 7.242 7.242 -0.000) 10.242 4.723 ( 20.640 20.640 -0.000) 29.190 4.879 ( -2.105 -2.105 0.000) 2.977 5.061 ( 1.884 1.884 -0.000) 2.664 5.148 ( -0.429 -0.429 -0.000) 0.607 5.158 ( -0.287 -0.287 0.000) 0.406 5.736 ( 2.684 2.684 0.000) 3.795 5.824 ( -4.996 -4.996 0.000) 7.065 5.911 ( 5.154 5.154 -0.000) 7.289 6.221 ( -0.279 -0.279 0.000) 0.395 6.303 ( 3.086 3.086 -0.000) 4.365 6.482 ( -10.560 -10.560 0.000) 14.935 6.600 ( -9.801 -9.801 0.000) 13.861 6.774 ( -7.318 -7.318 -0.000) 10.349 7.065 ( -9.780 -9.780 0.000) 13.831 7.674 ( 24.694 24.694 -0.000) 34.922 7.711 ( -13.890 -13.890 0.000) 19.643 8.333 ( 6.579 6.579 -0.000) 9.303 9.098 ( 5.679 5.679 0.000) 8.031 9.214 ( 1.332 1.332 0.000) 1.884 9.250 ( 4.299 4.299 0.000) 6.080 9.533 ( -2.146 -2.146 0.000) 3.035 10.335 ( 7.100 7.100 0.000) 10.041 10.360 ( 5.733 5.733 0.000) 8.108 10.421 ( -2.129 -2.129 0.000) 3.011 10.613 ( -1.045 -1.045 -0.000) 1.478 10.792 ( -13.432 -13.432 0.000) 18.996 11.399 ( -19.930 -19.930 0.000) 28.185 11.865 ( 6.390 6.390 0.000) 9.037 12.219 ( -2.899 -2.899 0.000) 4.100 17.644 ( -0.028 -0.028 0.000) 0.040 17.659 ( -0.266 -0.266 0.000) 0.377 19.001 ( 4.221 4.221 0.000) 5.970 19.238 ( -0.160 -0.160 0.000) 0.226 19.349 ( 2.010 2.010 0.000) 2.842 19.483 ( 1.879 1.879 0.000) 2.657 19.726 ( -5.076 -5.076 -0.000) 7.178 19.827 ( -8.478 -8.478 -0.000) 11.990 ======================= Grid point 230 (49/50) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 4.041 3.581 -0.000) 5.399 2.198 ( -2.885 1.981 0.000) 3.500 2.206 ( 3.441 -0.587 0.000) 3.491 2.231 ( 6.328 4.402 -0.000) 7.709 2.291 ( -4.426 -2.617 -0.000) 5.142 2.338 ( -2.899 2.919 0.000) 4.114 2.777 ( 0.951 -9.259 -0.000) 9.308 2.854 ( -6.277 -11.978 0.000) 13.523 2.958 ( 14.823 11.444 0.000) 18.726 3.246 ( -11.045 12.669 -0.000) 16.808 3.703 ( -0.187 -0.600 -0.000) 0.628 3.711 ( -0.968 -1.083 0.000) 1.452 3.764 ( 15.309 -5.217 0.000) 16.174 4.119 ( -6.506 4.713 0.000) 8.034 4.234 ( 10.203 5.453 0.000) 11.569 4.437 ( 7.930 15.624 -0.000) 17.522 4.561 ( -3.324 15.635 -0.000) 15.984 4.648 ( -17.854 8.998 0.000) 19.993 5.047 ( 5.218 -2.294 0.000) 5.700 5.120 ( -2.257 -1.289 0.000) 2.599 5.331 ( 12.965 -8.184 0.000) 15.332 5.337 ( 24.860 17.304 -0.000) 30.290 5.608 ( -12.097 -5.523 0.000) 13.298 5.809 ( -16.064 15.650 -0.000) 22.427 5.906 ( 10.192 -5.599 0.000) 11.629 6.140 ( -9.429 -5.538 0.000) 10.935 6.310 ( -0.690 -9.935 0.000) 9.959 6.390 ( -3.805 -3.464 -0.000) 5.145 6.462 ( 3.768 -2.354 -0.000) 4.442 6.610 ( -7.795 -3.312 -0.000) 8.470 7.056 ( 9.900 -18.487 0.000) 20.971 7.373 ( -17.227 -17.404 0.000) 24.488 8.142 ( 17.621 20.357 -0.000) 26.924 8.373 ( -3.990 14.336 -0.000) 14.881 9.188 ( 2.771 3.492 0.000) 4.458 9.218 ( -0.299 3.205 0.000) 3.219 9.373 ( 5.691 0.254 0.000) 5.696 9.472 ( -3.707 -1.340 0.000) 3.942 10.412 ( 2.107 -3.138 -0.000) 3.779 10.415 ( 5.396 2.436 0.000) 5.920 10.536 ( -9.637 -6.973 -0.000) 11.895 10.538 ( -4.363 -2.027 0.000) 4.811 10.637 ( 13.848 -9.155 -0.000) 16.601 10.984 ( -18.540 -17.029 0.000) 25.174 12.001 ( 6.352 5.320 0.000) 8.285 12.127 ( -5.408 2.087 0.000) 5.797 17.646 ( 0.222 -0.211 0.000) 0.306 17.652 ( -0.337 -0.371 0.000) 0.502 19.096 ( 4.564 4.274 0.000) 6.253 19.186 ( -3.813 3.741 0.000) 5.342 19.458 ( 7.336 -2.682 0.000) 7.811 19.536 ( 3.262 -0.119 0.000) 3.264 19.621 ( -4.663 -2.490 -0.000) 5.286 19.636 ( -9.166 -5.427 -0.000) 10.652 ======================= Grid point 244 (50/50) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 2.918 2.918 -0.000) 4.127 2.207 ( 0.740 0.740 0.000) 1.046 2.228 ( 0.053 0.053 0.000) 0.075 2.238 ( -2.154 -2.154 -0.000) 3.047 2.330 ( 4.730 4.730 -0.000) 6.690 2.385 ( 0.521 0.521 -0.000) 0.736 2.634 ( -3.898 -3.898 -0.000) 5.512 2.652 ( -6.157 -6.157 0.000) 8.708 3.246 ( 14.870 14.870 0.000) 21.030 3.522 ( -0.917 -0.917 -0.000) 1.297 3.597 ( 4.491 4.491 0.000) 6.351 3.686 ( -0.605 -0.605 0.000) 0.856 3.687 ( -0.768 -0.768 0.000) 1.087 3.916 ( -15.270 -15.270 0.000) 21.594 4.570 ( 17.562 17.562 0.000) 24.836 4.702 ( 9.119 9.119 -0.000) 12.897 4.783 ( 3.423 3.423 -0.000) 4.841 4.819 ( -0.726 -0.726 0.000) 1.026 5.011 ( 0.420 0.420 -0.000) 0.594 5.070 ( -3.320 -3.320 -0.000) 4.695 5.204 ( 1.784 1.784 0.000) 2.522 5.413 ( -12.413 -12.413 0.000) 17.554 5.780 ( 22.539 22.539 -0.000) 31.875 5.898 ( 4.918 4.918 0.000) 6.956 6.056 ( -6.955 -6.955 -0.000) 9.835 6.079 ( 2.298 2.298 0.000) 3.250 6.134 ( -1.099 -1.099 0.000) 1.554 6.235 ( -7.797 -7.797 0.000) 11.027 6.490 ( 2.435 2.435 -0.000) 3.444 6.545 ( -2.811 -2.811 0.000) 3.975 6.729 ( -5.070 -5.070 0.000) 7.169 6.966 ( -19.650 -19.650 0.000) 27.789 8.505 ( 11.968 11.968 0.000) 16.926 8.588 ( 4.276 4.276 -0.000) 6.048 9.249 ( 1.908 1.908 -0.000) 2.698 9.263 ( 0.710 0.710 0.000) 1.004 9.397 ( 1.981 1.981 0.000) 2.802 9.440 ( -1.778 -1.778 0.000) 2.515 10.367 ( -0.510 -0.510 -0.000) 0.721 10.408 ( -4.389 -4.389 0.000) 6.207 10.452 ( -0.051 -0.051 -0.000) 0.072 10.488 ( -3.260 -3.260 0.000) 4.610 10.528 ( 2.159 2.159 0.000) 3.053 10.673 ( -11.156 -11.156 0.000) 15.777 12.094 ( 3.351 3.351 0.000) 4.740 12.140 ( -0.852 -0.852 0.000) 1.205 17.644 ( 0.003 0.003 0.000) 0.005 17.646 ( -0.213 -0.213 0.000) 0.302 19.188 ( 4.124 4.124 -0.000) 5.833 19.241 ( 0.162 0.162 0.000) 0.229 19.429 ( 1.291 1.291 -0.000) 1.826 19.514 ( -5.644 -5.644 0.000) 7.982 19.542 ( 0.790 0.790 -0.000) 1.117 19.572 ( -1.967 -1.967 0.000) 2.781 =================== 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 3/21168 10.0 1672.486 1672.486 1228.308 -0.000 -0.000 0.000 3/21168 20.0 211.330 211.330 161.773 0.000 -0.000 0.000 3/21168 30.0 69.191 69.191 59.955 0.000 -0.000 0.000 3/21168 40.0 35.746 35.746 32.744 0.000 -0.000 0.000 3/21168 50.0 23.066 23.066 21.638 0.000 -0.000 0.000 3/21168 60.0 16.860 16.860 15.975 0.000 -0.000 0.000 3/21168 70.0 13.286 13.286 12.642 0.000 -0.000 0.000 3/21168 80.0 10.988 10.988 10.473 0.000 -0.000 0.000 3/21168 90.0 9.392 9.392 8.956 0.000 -0.000 0.000 3/21168 100.0 8.220 8.220 7.840 0.000 -0.000 0.000 3/21168 110.0 7.322 7.322 6.986 0.000 -0.000 0.000 3/21168 120.0 6.611 6.611 6.312 0.000 -0.000 0.000 3/21168 130.0 6.034 6.034 5.768 0.000 -0.000 0.000 3/21168 140.0 5.556 5.556 5.319 0.000 -0.000 0.000 3/21168 150.0 5.152 5.152 4.944 0.000 -0.000 0.000 3/21168 160.0 4.806 4.806 4.625 0.000 -0.000 0.000 3/21168 170.0 4.507 4.507 4.351 0.000 -0.000 0.000 3/21168 180.0 4.244 4.244 4.113 0.000 -0.000 0.000 3/21168 190.0 4.012 4.012 3.903 0.000 -0.000 0.000 3/21168 200.0 3.805 3.805 3.717 0.000 -0.000 0.000 3/21168 210.0 3.619 3.619 3.550 0.000 -0.000 0.000 3/21168 220.0 3.452 3.452 3.400 0.000 -0.000 0.000 3/21168 230.0 3.299 3.299 3.264 0.000 -0.000 0.000 3/21168 240.0 3.160 3.160 3.139 0.000 -0.000 0.000 3/21168 250.0 3.033 3.033 3.025 0.000 -0.000 0.000 3/21168 260.0 2.916 2.916 2.920 0.000 -0.000 0.000 3/21168 270.0 2.808 2.808 2.822 0.000 -0.000 0.000 3/21168 280.0 2.707 2.707 2.731 0.000 -0.000 0.000 3/21168 290.0 2.614 2.614 2.647 0.000 -0.000 0.000 3/21168 300.0 2.527 2.527 2.567 0.000 -0.000 0.000 3/21168 310.0 2.446 2.446 2.493 0.000 -0.000 0.000 3/21168 320.0 2.370 2.370 2.423 0.000 -0.000 0.000 3/21168 330.0 2.299 2.299 2.357 0.000 -0.000 0.000 3/21168 340.0 2.231 2.231 2.295 0.000 -0.000 0.000 3/21168 350.0 2.168 2.168 2.235 0.000 -0.000 0.000 3/21168 360.0 2.108 2.108 2.179 0.000 -0.000 0.000 3/21168 370.0 2.052 2.052 2.126 0.000 -0.000 0.000 3/21168 380.0 1.998 1.998 2.075 0.000 -0.000 0.000 3/21168 390.0 1.947 1.947 2.027 0.000 -0.000 0.000 3/21168 400.0 1.899 1.899 1.981 0.000 -0.000 0.000 3/21168 410.0 1.853 1.853 1.937 0.000 -0.000 0.000 3/21168 420.0 1.809 1.809 1.895 0.000 -0.000 0.000 3/21168 430.0 1.768 1.768 1.854 0.000 -0.000 0.000 3/21168 440.0 1.728 1.728 1.816 0.000 -0.000 0.000 3/21168 450.0 1.690 1.690 1.778 0.000 -0.000 0.000 3/21168 460.0 1.653 1.653 1.743 0.000 -0.000 0.000 3/21168 470.0 1.619 1.619 1.709 0.000 -0.000 0.000 3/21168 480.0 1.585 1.585 1.676 0.000 -0.000 0.000 3/21168 490.0 1.553 1.553 1.644 0.000 -0.000 0.000 3/21168 500.0 1.522 1.522 1.613 0.000 -0.000 0.000 3/21168 510.0 1.493 1.493 1.584 0.000 -0.000 0.000 3/21168 520.0 1.464 1.464 1.555 0.000 -0.000 0.000 3/21168 530.0 1.437 1.437 1.528 0.000 -0.000 0.000 3/21168 540.0 1.410 1.410 1.501 0.000 -0.000 0.000 3/21168 550.0 1.385 1.385 1.476 0.000 -0.000 0.000 3/21168 560.0 1.360 1.360 1.451 0.000 -0.000 0.000 3/21168 570.0 1.337 1.337 1.427 0.000 -0.000 0.000 3/21168 580.0 1.314 1.314 1.404 0.000 -0.000 0.000 3/21168 590.0 1.292 1.292 1.382 0.000 -0.000 0.000 3/21168 600.0 1.270 1.270 1.360 0.000 -0.000 0.000 3/21168 610.0 1.250 1.250 1.339 0.000 -0.000 0.000 3/21168 620.0 1.230 1.230 1.318 0.000 -0.000 0.000 3/21168 630.0 1.210 1.210 1.298 0.000 -0.000 0.000 3/21168 640.0 1.192 1.192 1.279 0.000 -0.000 0.000 3/21168 650.0 1.173 1.173 1.260 0.000 -0.000 0.000 3/21168 660.0 1.156 1.156 1.242 0.000 -0.000 0.000 3/21168 670.0 1.139 1.139 1.225 0.000 -0.000 0.000 3/21168 680.0 1.122 1.122 1.207 0.000 -0.000 0.000 3/21168 690.0 1.106 1.106 1.191 0.000 -0.000 0.000 3/21168 700.0 1.090 1.090 1.174 0.000 -0.000 0.000 3/21168 710.0 1.075 1.075 1.159 0.000 -0.000 0.000 3/21168 720.0 1.060 1.060 1.143 0.000 -0.000 0.000 3/21168 730.0 1.045 1.045 1.128 0.000 -0.000 0.000 3/21168 740.0 1.031 1.031 1.113 0.000 -0.000 0.000 3/21168 750.0 1.018 1.018 1.099 0.000 -0.000 0.000 3/21168 760.0 1.004 1.004 1.085 0.000 -0.000 0.000 3/21168 770.0 0.991 0.991 1.072 0.000 -0.000 0.000 3/21168 780.0 0.979 0.979 1.058 0.000 -0.000 0.000 3/21168 790.0 0.967 0.967 1.046 0.000 -0.000 0.000 3/21168 800.0 0.955 0.955 1.033 0.000 -0.000 0.000 3/21168 810.0 0.943 0.943 1.021 0.000 -0.000 0.000 3/21168 820.0 0.931 0.931 1.009 0.000 -0.000 0.000 3/21168 830.0 0.920 0.920 0.997 0.000 -0.000 0.000 3/21168 840.0 0.909 0.909 0.985 0.000 -0.000 0.000 3/21168 850.0 0.899 0.899 0.974 0.000 -0.000 0.000 3/21168 860.0 0.888 0.888 0.963 0.000 -0.000 0.000 3/21168 870.0 0.878 0.878 0.952 0.000 -0.000 0.000 3/21168 880.0 0.868 0.868 0.942 0.000 -0.000 0.000 3/21168 890.0 0.858 0.858 0.932 0.000 -0.000 0.000 3/21168 900.0 0.849 0.849 0.922 0.000 -0.000 0.000 3/21168 910.0 0.840 0.840 0.912 0.000 -0.000 0.000 3/21168 920.0 0.831 0.831 0.902 0.000 -0.000 0.000 3/21168 930.0 0.822 0.822 0.893 0.000 -0.000 0.000 3/21168 940.0 0.813 0.813 0.883 0.000 -0.000 0.000 3/21168 950.0 0.804 0.804 0.874 0.000 -0.000 0.000 3/21168 960.0 0.796 0.796 0.866 0.000 -0.000 0.000 3/21168 970.0 0.788 0.788 0.857 0.000 -0.000 0.000 3/21168 980.0 0.780 0.780 0.848 0.000 -0.000 0.000 3/21168 990.0 0.772 0.772 0.840 0.000 -0.000 0.000 3/21168 1000.0 0.764 0.764 0.832 0.000 -0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:33:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|