----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:25:18]------------------------- Compiled with OpenMP support (max 32 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 6.486939200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.486939200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.827610080000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *3 O 0.85962301593514 0.64037698406486 0.74084820954791 15.999 4 O 0.14037698406486 0.35962301593514 0.74084820954791 15.999 5 O 0.64037698406486 0.14037698406486 0.74084820954791 15.999 6 O 0.35962301593514 0.85962301593514 0.74084820954791 15.999 7 O 0.14037698406486 0.35962301593514 0.25915179045209 15.999 8 O 0.64037698406486 0.14037698406486 0.25915179045209 15.999 9 O 0.85962301593514 0.64037698406486 0.25915179045209 15.999 10 O 0.35962301593514 0.85962301593514 0.25915179045209 15.999 *11 Y 0.32636947013611 0.17363052986389 0.50000000000000 88.906 12 Y 0.82636947013611 0.32636947013611 0.50000000000000 88.906 13 Y 0.17363052986389 0.67363052986389 0.50000000000000 88.906 14 Y 0.67363052986389 0.82636947013611 0.50000000000000 88.906 *15 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 16 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 *17 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 18 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.486939200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.486939200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.827610080000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 *3 O 0.85962301593514 0.64037698406486 0.74084820954791 15.999 > 3 4 O 0.14037698406486 0.35962301593514 0.74084820954791 15.999 > 4 5 O 0.64037698406486 0.14037698406486 0.74084820954791 15.999 > 5 6 O 0.35962301593514 0.85962301593514 0.74084820954791 15.999 > 6 7 O 0.14037698406486 0.35962301593514 0.25915179045209 15.999 > 7 8 O 0.64037698406486 0.14037698406486 0.25915179045209 15.999 > 8 9 O 0.85962301593514 0.64037698406486 0.25915179045209 15.999 > 9 10 O 0.35962301593514 0.85962301593514 0.25915179045209 15.999 > 10 *11 Y 0.32636947013611 0.17363052986389 0.50000000000000 88.906 > 11 12 Y 0.82636947013611 0.32636947013611 0.50000000000000 88.906 > 12 13 Y 0.17363052986389 0.67363052986389 0.50000000000000 88.906 > 13 14 Y 0.67363052986389 0.82636947013611 0.50000000000000 88.906 > 14 *15 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 15 16 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 16 *17 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 17 18 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.973878400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.973878400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.655220160000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 2 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 2 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 2 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 2 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 2 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 2 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 2 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 2 *17 O 0.42981150796757 0.32018849203243 0.37042410477395 15.999 > 3 18 O 0.92981150796757 0.32018849203243 0.37042410477395 15.999 > 3 19 O 0.42981150796757 0.82018849203243 0.37042410477395 15.999 > 3 20 O 0.92981150796757 0.82018849203243 0.37042410477395 15.999 > 3 21 O 0.42981150796757 0.32018849203243 0.87042410477395 15.999 > 3 22 O 0.92981150796757 0.32018849203243 0.87042410477395 15.999 > 3 23 O 0.42981150796757 0.82018849203243 0.87042410477395 15.999 > 3 24 O 0.92981150796757 0.82018849203243 0.87042410477395 15.999 > 3 25 O 0.07018849203243 0.17981150796757 0.37042410477395 15.999 > 4 26 O 0.57018849203243 0.17981150796757 0.37042410477395 15.999 > 4 27 O 0.07018849203243 0.67981150796757 0.37042410477395 15.999 > 4 28 O 0.57018849203243 0.67981150796757 0.37042410477395 15.999 > 4 29 O 0.07018849203243 0.17981150796757 0.87042410477395 15.999 > 4 30 O 0.57018849203243 0.17981150796757 0.87042410477395 15.999 > 4 31 O 0.07018849203243 0.67981150796757 0.87042410477395 15.999 > 4 32 O 0.57018849203243 0.67981150796757 0.87042410477395 15.999 > 4 33 O 0.32018849203243 0.07018849203243 0.37042410477395 15.999 > 5 34 O 0.82018849203243 0.07018849203243 0.37042410477395 15.999 > 5 35 O 0.32018849203243 0.57018849203243 0.37042410477395 15.999 > 5 36 O 0.82018849203243 0.57018849203243 0.37042410477395 15.999 > 5 37 O 0.32018849203243 0.07018849203243 0.87042410477395 15.999 > 5 38 O 0.82018849203243 0.07018849203243 0.87042410477395 15.999 > 5 39 O 0.32018849203243 0.57018849203243 0.87042410477395 15.999 > 5 40 O 0.82018849203243 0.57018849203243 0.87042410477395 15.999 > 5 41 O 0.17981150796757 0.42981150796757 0.37042410477395 15.999 > 6 42 O 0.67981150796757 0.42981150796757 0.37042410477395 15.999 > 6 43 O 0.17981150796757 0.92981150796757 0.37042410477395 15.999 > 6 44 O 0.67981150796757 0.92981150796757 0.37042410477395 15.999 > 6 45 O 0.17981150796757 0.42981150796757 0.87042410477395 15.999 > 6 46 O 0.67981150796757 0.42981150796757 0.87042410477395 15.999 > 6 47 O 0.17981150796757 0.92981150796757 0.87042410477395 15.999 > 6 48 O 0.67981150796757 0.92981150796757 0.87042410477395 15.999 > 6 49 O 0.07018849203243 0.17981150796757 0.12957589522605 15.999 > 7 50 O 0.57018849203243 0.17981150796757 0.12957589522605 15.999 > 7 51 O 0.07018849203243 0.67981150796757 0.12957589522605 15.999 > 7 52 O 0.57018849203243 0.67981150796757 0.12957589522605 15.999 > 7 53 O 0.07018849203243 0.17981150796757 0.62957589522605 15.999 > 7 54 O 0.57018849203243 0.17981150796757 0.62957589522605 15.999 > 7 55 O 0.07018849203243 0.67981150796757 0.62957589522605 15.999 > 7 56 O 0.57018849203243 0.67981150796757 0.62957589522605 15.999 > 7 57 O 0.32018849203243 0.07018849203243 0.12957589522605 15.999 > 8 58 O 0.82018849203243 0.07018849203243 0.12957589522605 15.999 > 8 59 O 0.32018849203243 0.57018849203243 0.12957589522605 15.999 > 8 60 O 0.82018849203243 0.57018849203243 0.12957589522605 15.999 > 8 61 O 0.32018849203243 0.07018849203243 0.62957589522605 15.999 > 8 62 O 0.82018849203243 0.07018849203243 0.62957589522605 15.999 > 8 63 O 0.32018849203243 0.57018849203243 0.62957589522605 15.999 > 8 64 O 0.82018849203243 0.57018849203243 0.62957589522605 15.999 > 8 65 O 0.42981150796757 0.32018849203243 0.12957589522605 15.999 > 9 66 O 0.92981150796757 0.32018849203243 0.12957589522605 15.999 > 9 67 O 0.42981150796757 0.82018849203243 0.12957589522605 15.999 > 9 68 O 0.92981150796757 0.82018849203243 0.12957589522605 15.999 > 9 69 O 0.42981150796757 0.32018849203243 0.62957589522605 15.999 > 9 70 O 0.92981150796757 0.32018849203243 0.62957589522605 15.999 > 9 71 O 0.42981150796757 0.82018849203243 0.62957589522605 15.999 > 9 72 O 0.92981150796757 0.82018849203243 0.62957589522605 15.999 > 9 73 O 0.17981150796757 0.42981150796757 0.12957589522605 15.999 > 10 74 O 0.67981150796757 0.42981150796757 0.12957589522605 15.999 > 10 75 O 0.17981150796757 0.92981150796757 0.12957589522605 15.999 > 10 76 O 0.67981150796757 0.92981150796757 0.12957589522605 15.999 > 10 77 O 0.17981150796757 0.42981150796757 0.62957589522605 15.999 > 10 78 O 0.67981150796757 0.42981150796757 0.62957589522605 15.999 > 10 79 O 0.17981150796757 0.92981150796757 0.62957589522605 15.999 > 10 80 O 0.67981150796757 0.92981150796757 0.62957589522605 15.999 > 10 *81 Y 0.16318473506806 0.08681526493194 0.25000000000000 88.906 > 11 82 Y 0.66318473506806 0.08681526493194 0.25000000000000 88.906 > 11 83 Y 0.16318473506806 0.58681526493194 0.25000000000000 88.906 > 11 84 Y 0.66318473506806 0.58681526493194 0.25000000000000 88.906 > 11 85 Y 0.16318473506806 0.08681526493194 0.75000000000000 88.906 > 11 86 Y 0.66318473506806 0.08681526493194 0.75000000000000 88.906 > 11 87 Y 0.16318473506806 0.58681526493194 0.75000000000000 88.906 > 11 88 Y 0.66318473506806 0.58681526493194 0.75000000000000 88.906 > 11 89 Y 0.41318473506806 0.16318473506806 0.25000000000000 88.906 > 12 90 Y 0.91318473506806 0.16318473506806 0.25000000000000 88.906 > 12 91 Y 0.41318473506806 0.66318473506806 0.25000000000000 88.906 > 12 92 Y 0.91318473506806 0.66318473506806 0.25000000000000 88.906 > 12 93 Y 0.41318473506806 0.16318473506806 0.75000000000000 88.906 > 12 94 Y 0.91318473506806 0.16318473506806 0.75000000000000 88.906 > 12 95 Y 0.41318473506806 0.66318473506806 0.75000000000000 88.906 > 12 96 Y 0.91318473506806 0.66318473506806 0.75000000000000 88.906 > 12 97 Y 0.08681526493194 0.33681526493194 0.25000000000000 88.906 > 13 98 Y 0.58681526493194 0.33681526493194 0.25000000000000 88.906 > 13 99 Y 0.08681526493194 0.83681526493194 0.25000000000000 88.906 > 13 100 Y 0.58681526493194 0.83681526493194 0.25000000000000 88.906 > 13 101 Y 0.08681526493194 0.33681526493194 0.75000000000000 88.906 > 13 102 Y 0.58681526493194 0.33681526493194 0.75000000000000 88.906 > 13 103 Y 0.08681526493194 0.83681526493194 0.75000000000000 88.906 > 13 104 Y 0.58681526493194 0.83681526493194 0.75000000000000 88.906 > 13 105 Y 0.33681526493194 0.41318473506806 0.25000000000000 88.906 > 14 106 Y 0.83681526493194 0.41318473506806 0.25000000000000 88.906 > 14 107 Y 0.33681526493194 0.91318473506806 0.25000000000000 88.906 > 14 108 Y 0.83681526493194 0.91318473506806 0.25000000000000 88.906 > 14 109 Y 0.33681526493194 0.41318473506806 0.75000000000000 88.906 > 14 110 Y 0.83681526493194 0.41318473506806 0.75000000000000 88.906 > 14 111 Y 0.33681526493194 0.91318473506806 0.75000000000000 88.906 > 14 112 Y 0.83681526493194 0.91318473506806 0.75000000000000 88.906 > 14 *113 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 15 114 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 15 115 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 15 116 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 15 117 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 15 118 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 15 119 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 15 120 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 15 121 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 16 122 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 16 123 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 16 124 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 16 125 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 16 126 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 16 127 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 16 128 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 16 *129 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 17 130 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 17 131 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 17 132 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 17 133 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 17 134 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 17 135 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 17 136 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 17 137 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 18 138 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 18 139 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 18 140 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 18 141 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 18 142 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 18 143 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 18 144 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3899883 0.0000000 0.0000000 0.0000000 5.3899883 0.0000000 0.0000000 0.0000000 6.0711974 -------------------------- Born effective charges -------------------------- 1 O -2.9033166 0.3434672 0.0000000 -0.3434672 -2.9033166 0.0000000 0.0000000 0.0000000 -2.2571941 2 O -2.9033166 -0.3434672 0.0000000 0.3434672 -2.9033166 0.0000000 0.0000000 0.0000000 -2.2571941 3 O -2.1291726 0.3137609 -0.3913913 0.3137609 -2.1291726 0.3913913 -0.6328917 0.6328917 -2.7933682 4 O -2.1291726 0.3137609 0.3913913 0.3137609 -2.1291726 -0.3913913 0.6328917 -0.6328917 -2.7933682 5 O -2.1291726 -0.3137609 0.3913913 -0.3137609 -2.1291726 0.3913913 0.6328917 0.6328917 -2.7933682 6 O -2.1291726 -0.3137609 -0.3913913 -0.3137609 -2.1291726 -0.3913913 -0.6328917 -0.6328917 -2.7933682 7 O -2.1291726 0.3137609 -0.3913913 0.3137609 -2.1291726 0.3913913 -0.6328917 0.6328917 -2.7933682 8 O -2.1291726 -0.3137609 -0.3913913 -0.3137609 -2.1291726 -0.3913913 -0.6328917 -0.6328917 -2.7933682 9 O -2.1291726 0.3137609 0.3913913 0.3137609 -2.1291726 -0.3913913 0.6328917 -0.6328917 -2.7933682 10 O -2.1291726 -0.3137609 0.3913913 -0.3137609 -2.1291726 0.3913913 0.6328917 0.6328917 -2.7933682 11 Y 4.1486428 -0.4880771 0.0000000 -0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 12 Y 4.1486428 0.4880771 0.0000000 0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 13 Y 4.1486428 0.4880771 0.0000000 0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 14 Y 4.1486428 -0.4880771 0.0000000 -0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 15 Pd 0.1921381 0.9343642 0.0000000 0.9343642 0.1921381 0.0000000 0.0000000 0.0000000 2.4129355 16 Pd 0.1921381 -0.9343642 0.0000000 -0.9343642 0.1921381 0.0000000 0.0000000 0.0000000 2.4129355 17 Ba 2.9305834 -0.0972403 0.0000000 0.0972403 2.9305834 0.0000000 0.0000000 0.0000000 2.7302159 18 Ba 2.9305834 0.0972403 0.0000000 -0.0972403 2.9305834 0.0000000 0.0000000 0.0000000 2.7302159 ---------------------------------------------------------------------------- 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): 0.010 Solver_block: 100 / 160 - Time: 0.279 Solver_block: 160 / 160 - Time: 0.190 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.487 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:25:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:25:29]------------------------- Compiled with OpenMP support (max 32 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 6.486939200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.486939200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.827610080000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 3 O 0.85962301593514 0.64037698406486 0.74084820954791 15.999 4 O 0.14037698406486 0.35962301593514 0.74084820954791 15.999 5 O 0.64037698406486 0.14037698406486 0.74084820954791 15.999 6 O 0.35962301593514 0.85962301593514 0.74084820954791 15.999 7 O 0.14037698406486 0.35962301593514 0.25915179045209 15.999 8 O 0.64037698406486 0.14037698406486 0.25915179045209 15.999 9 O 0.85962301593514 0.64037698406486 0.25915179045209 15.999 10 O 0.35962301593514 0.85962301593514 0.25915179045209 15.999 11 Y 0.32636947013611 0.17363052986389 0.50000000000000 88.906 12 Y 0.82636947013611 0.32636947013611 0.50000000000000 88.906 13 Y 0.17363052986389 0.67363052986389 0.50000000000000 88.906 14 Y 0.67363052986389 0.82636947013611 0.50000000000000 88.906 15 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 16 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 17 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 18 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.973878400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.973878400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.655220160000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 9 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 9 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 9 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 9 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 17 O 0.42981150796757 0.32018849203243 0.37042410477395 15.999 > 17 18 O 0.92981150796757 0.32018849203243 0.37042410477395 15.999 > 17 19 O 0.42981150796757 0.82018849203243 0.37042410477395 15.999 > 17 20 O 0.92981150796757 0.82018849203243 0.37042410477395 15.999 > 17 21 O 0.42981150796757 0.32018849203243 0.87042410477395 15.999 > 17 22 O 0.92981150796757 0.32018849203243 0.87042410477395 15.999 > 17 23 O 0.42981150796757 0.82018849203243 0.87042410477395 15.999 > 17 24 O 0.92981150796757 0.82018849203243 0.87042410477395 15.999 > 17 25 O 0.07018849203243 0.17981150796757 0.37042410477395 15.999 > 25 26 O 0.57018849203243 0.17981150796757 0.37042410477395 15.999 > 25 27 O 0.07018849203243 0.67981150796757 0.37042410477395 15.999 > 25 28 O 0.57018849203243 0.67981150796757 0.37042410477395 15.999 > 25 29 O 0.07018849203243 0.17981150796757 0.87042410477395 15.999 > 25 30 O 0.57018849203243 0.17981150796757 0.87042410477395 15.999 > 25 31 O 0.07018849203243 0.67981150796757 0.87042410477395 15.999 > 25 32 O 0.57018849203243 0.67981150796757 0.87042410477395 15.999 > 25 33 O 0.32018849203243 0.07018849203243 0.37042410477395 15.999 > 33 34 O 0.82018849203243 0.07018849203243 0.37042410477395 15.999 > 33 35 O 0.32018849203243 0.57018849203243 0.37042410477395 15.999 > 33 36 O 0.82018849203243 0.57018849203243 0.37042410477395 15.999 > 33 37 O 0.32018849203243 0.07018849203243 0.87042410477395 15.999 > 33 38 O 0.82018849203243 0.07018849203243 0.87042410477395 15.999 > 33 39 O 0.32018849203243 0.57018849203243 0.87042410477395 15.999 > 33 40 O 0.82018849203243 0.57018849203243 0.87042410477395 15.999 > 33 41 O 0.17981150796757 0.42981150796757 0.37042410477395 15.999 > 41 42 O 0.67981150796757 0.42981150796757 0.37042410477395 15.999 > 41 43 O 0.17981150796757 0.92981150796757 0.37042410477395 15.999 > 41 44 O 0.67981150796757 0.92981150796757 0.37042410477395 15.999 > 41 45 O 0.17981150796757 0.42981150796757 0.87042410477395 15.999 > 41 46 O 0.67981150796757 0.42981150796757 0.87042410477395 15.999 > 41 47 O 0.17981150796757 0.92981150796757 0.87042410477395 15.999 > 41 48 O 0.67981150796757 0.92981150796757 0.87042410477395 15.999 > 41 49 O 0.07018849203243 0.17981150796757 0.12957589522605 15.999 > 49 50 O 0.57018849203243 0.17981150796757 0.12957589522605 15.999 > 49 51 O 0.07018849203243 0.67981150796757 0.12957589522605 15.999 > 49 52 O 0.57018849203243 0.67981150796757 0.12957589522605 15.999 > 49 53 O 0.07018849203243 0.17981150796757 0.62957589522605 15.999 > 49 54 O 0.57018849203243 0.17981150796757 0.62957589522605 15.999 > 49 55 O 0.07018849203243 0.67981150796757 0.62957589522605 15.999 > 49 56 O 0.57018849203243 0.67981150796757 0.62957589522605 15.999 > 49 57 O 0.32018849203243 0.07018849203243 0.12957589522605 15.999 > 57 58 O 0.82018849203243 0.07018849203243 0.12957589522605 15.999 > 57 59 O 0.32018849203243 0.57018849203243 0.12957589522605 15.999 > 57 60 O 0.82018849203243 0.57018849203243 0.12957589522605 15.999 > 57 61 O 0.32018849203243 0.07018849203243 0.62957589522605 15.999 > 57 62 O 0.82018849203243 0.07018849203243 0.62957589522605 15.999 > 57 63 O 0.32018849203243 0.57018849203243 0.62957589522605 15.999 > 57 64 O 0.82018849203243 0.57018849203243 0.62957589522605 15.999 > 57 65 O 0.42981150796757 0.32018849203243 0.12957589522605 15.999 > 65 66 O 0.92981150796757 0.32018849203243 0.12957589522605 15.999 > 65 67 O 0.42981150796757 0.82018849203243 0.12957589522605 15.999 > 65 68 O 0.92981150796757 0.82018849203243 0.12957589522605 15.999 > 65 69 O 0.42981150796757 0.32018849203243 0.62957589522605 15.999 > 65 70 O 0.92981150796757 0.32018849203243 0.62957589522605 15.999 > 65 71 O 0.42981150796757 0.82018849203243 0.62957589522605 15.999 > 65 72 O 0.92981150796757 0.82018849203243 0.62957589522605 15.999 > 65 73 O 0.17981150796757 0.42981150796757 0.12957589522605 15.999 > 73 74 O 0.67981150796757 0.42981150796757 0.12957589522605 15.999 > 73 75 O 0.17981150796757 0.92981150796757 0.12957589522605 15.999 > 73 76 O 0.67981150796757 0.92981150796757 0.12957589522605 15.999 > 73 77 O 0.17981150796757 0.42981150796757 0.62957589522605 15.999 > 73 78 O 0.67981150796757 0.42981150796757 0.62957589522605 15.999 > 73 79 O 0.17981150796757 0.92981150796757 0.62957589522605 15.999 > 73 80 O 0.67981150796757 0.92981150796757 0.62957589522605 15.999 > 73 81 Y 0.16318473506806 0.08681526493194 0.25000000000000 88.906 > 81 82 Y 0.66318473506806 0.08681526493194 0.25000000000000 88.906 > 81 83 Y 0.16318473506806 0.58681526493194 0.25000000000000 88.906 > 81 84 Y 0.66318473506806 0.58681526493194 0.25000000000000 88.906 > 81 85 Y 0.16318473506806 0.08681526493194 0.75000000000000 88.906 > 81 86 Y 0.66318473506806 0.08681526493194 0.75000000000000 88.906 > 81 87 Y 0.16318473506806 0.58681526493194 0.75000000000000 88.906 > 81 88 Y 0.66318473506806 0.58681526493194 0.75000000000000 88.906 > 81 89 Y 0.41318473506806 0.16318473506806 0.25000000000000 88.906 > 89 90 Y 0.91318473506806 0.16318473506806 0.25000000000000 88.906 > 89 91 Y 0.41318473506806 0.66318473506806 0.25000000000000 88.906 > 89 92 Y 0.91318473506806 0.66318473506806 0.25000000000000 88.906 > 89 93 Y 0.41318473506806 0.16318473506806 0.75000000000000 88.906 > 89 94 Y 0.91318473506806 0.16318473506806 0.75000000000000 88.906 > 89 95 Y 0.41318473506806 0.66318473506806 0.75000000000000 88.906 > 89 96 Y 0.91318473506806 0.66318473506806 0.75000000000000 88.906 > 89 97 Y 0.08681526493194 0.33681526493194 0.25000000000000 88.906 > 97 98 Y 0.58681526493194 0.33681526493194 0.25000000000000 88.906 > 97 99 Y 0.08681526493194 0.83681526493194 0.25000000000000 88.906 > 97 100 Y 0.58681526493194 0.83681526493194 0.25000000000000 88.906 > 97 101 Y 0.08681526493194 0.33681526493194 0.75000000000000 88.906 > 97 102 Y 0.58681526493194 0.33681526493194 0.75000000000000 88.906 > 97 103 Y 0.08681526493194 0.83681526493194 0.75000000000000 88.906 > 97 104 Y 0.58681526493194 0.83681526493194 0.75000000000000 88.906 > 97 105 Y 0.33681526493194 0.41318473506806 0.25000000000000 88.906 > 105 106 Y 0.83681526493194 0.41318473506806 0.25000000000000 88.906 > 105 107 Y 0.33681526493194 0.91318473506806 0.25000000000000 88.906 > 105 108 Y 0.83681526493194 0.91318473506806 0.25000000000000 88.906 > 105 109 Y 0.33681526493194 0.41318473506806 0.75000000000000 88.906 > 105 110 Y 0.83681526493194 0.41318473506806 0.75000000000000 88.906 > 105 111 Y 0.33681526493194 0.91318473506806 0.75000000000000 88.906 > 105 112 Y 0.83681526493194 0.91318473506806 0.75000000000000 88.906 > 105 113 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 113 114 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 113 115 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 113 116 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 113 117 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 113 118 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 113 119 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 113 120 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 113 121 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 121 122 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 121 123 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 121 124 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 121 125 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 121 126 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 121 127 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 121 128 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 121 129 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 129 130 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 129 131 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 129 132 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 129 133 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 129 134 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 129 135 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 129 136 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 129 137 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 137 138 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 137 139 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 137 140 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 137 141 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 137 142 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 137 143 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 137 144 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3899883 0.0000000 0.0000000 0.0000000 5.3899883 0.0000000 0.0000000 0.0000000 6.0711974 -------------------------- Born effective charges -------------------------- 1 O -2.9033166 0.3434672 0.0000000 -0.3434672 -2.9033166 0.0000000 0.0000000 0.0000000 -2.2571941 2 O -2.9033166 -0.3434672 0.0000000 0.3434672 -2.9033166 0.0000000 0.0000000 0.0000000 -2.2571941 3 O -2.1291726 0.3137609 -0.3913913 0.3137609 -2.1291726 0.3913913 -0.6328917 0.6328917 -2.7933682 4 O -2.1291726 0.3137609 0.3913913 0.3137609 -2.1291726 -0.3913913 0.6328917 -0.6328917 -2.7933682 5 O -2.1291726 -0.3137609 0.3913913 -0.3137609 -2.1291726 0.3913913 0.6328917 0.6328917 -2.7933682 6 O -2.1291726 -0.3137609 -0.3913913 -0.3137609 -2.1291726 -0.3913913 -0.6328917 -0.6328917 -2.7933682 7 O -2.1291726 0.3137609 -0.3913913 0.3137609 -2.1291726 0.3913913 -0.6328917 0.6328917 -2.7933682 8 O -2.1291726 -0.3137609 -0.3913913 -0.3137609 -2.1291726 -0.3913913 -0.6328917 -0.6328917 -2.7933682 9 O -2.1291726 0.3137609 0.3913913 0.3137609 -2.1291726 -0.3913913 0.6328917 -0.6328917 -2.7933682 10 O -2.1291726 -0.3137609 0.3913913 -0.3137609 -2.1291726 0.3913913 0.6328917 0.6328917 -2.7933682 11 Y 4.1486428 -0.4880771 0.0000000 -0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 12 Y 4.1486428 0.4880771 0.0000000 0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 13 Y 4.1486428 0.4880771 0.0000000 0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 14 Y 4.1486428 -0.4880771 0.0000000 -0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 15 Pd 0.1921381 0.9343642 0.0000000 0.9343642 0.1921381 0.0000000 0.0000000 0.0000000 2.4129355 16 Pd 0.1921381 -0.9343642 0.0000000 -0.9343642 0.1921381 0.0000000 0.0000000 0.0000000 2.4129355 17 Ba 2.9305834 -0.0972403 0.0000000 0.0972403 2.9305834 0.0000000 0.0000000 0.0000000 2.7302159 18 Ba 2.9305834 0.0972403 0.0000000 -0.0972403 2.9305834 0.0000000 0.0000000 0.0000000 2.7302159 ---------------------------------------------------------------------------- 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[ 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] Computing fc3[ 129, 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: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000013 (xy) 0.00000013 (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 23:25:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:25:46]------------------------- Compiled with OpenMP support (max 32 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 6.486939200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.486939200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.827610080000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 3 O 0.85962301593514 0.64037698406486 0.74084820954791 15.999 4 O 0.14037698406486 0.35962301593514 0.74084820954791 15.999 5 O 0.64037698406486 0.14037698406486 0.74084820954791 15.999 6 O 0.35962301593514 0.85962301593514 0.74084820954791 15.999 7 O 0.14037698406486 0.35962301593514 0.25915179045209 15.999 8 O 0.64037698406486 0.14037698406486 0.25915179045209 15.999 9 O 0.85962301593514 0.64037698406486 0.25915179045209 15.999 10 O 0.35962301593514 0.85962301593514 0.25915179045209 15.999 11 Y 0.32636947013611 0.17363052986389 0.50000000000000 88.906 12 Y 0.82636947013611 0.32636947013611 0.50000000000000 88.906 13 Y 0.17363052986389 0.67363052986389 0.50000000000000 88.906 14 Y 0.67363052986389 0.82636947013611 0.50000000000000 88.906 15 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 16 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 17 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 18 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.973878400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.973878400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.655220160000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 9 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 9 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 9 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 9 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 17 O 0.42981150796757 0.32018849203243 0.37042410477395 15.999 > 17 18 O 0.92981150796757 0.32018849203243 0.37042410477395 15.999 > 17 19 O 0.42981150796757 0.82018849203243 0.37042410477395 15.999 > 17 20 O 0.92981150796757 0.82018849203243 0.37042410477395 15.999 > 17 21 O 0.42981150796757 0.32018849203243 0.87042410477395 15.999 > 17 22 O 0.92981150796757 0.32018849203243 0.87042410477395 15.999 > 17 23 O 0.42981150796757 0.82018849203243 0.87042410477395 15.999 > 17 24 O 0.92981150796757 0.82018849203243 0.87042410477395 15.999 > 17 25 O 0.07018849203243 0.17981150796757 0.37042410477395 15.999 > 25 26 O 0.57018849203243 0.17981150796757 0.37042410477395 15.999 > 25 27 O 0.07018849203243 0.67981150796757 0.37042410477395 15.999 > 25 28 O 0.57018849203243 0.67981150796757 0.37042410477395 15.999 > 25 29 O 0.07018849203243 0.17981150796757 0.87042410477395 15.999 > 25 30 O 0.57018849203243 0.17981150796757 0.87042410477395 15.999 > 25 31 O 0.07018849203243 0.67981150796757 0.87042410477395 15.999 > 25 32 O 0.57018849203243 0.67981150796757 0.87042410477395 15.999 > 25 33 O 0.32018849203243 0.07018849203243 0.37042410477395 15.999 > 33 34 O 0.82018849203243 0.07018849203243 0.37042410477395 15.999 > 33 35 O 0.32018849203243 0.57018849203243 0.37042410477395 15.999 > 33 36 O 0.82018849203243 0.57018849203243 0.37042410477395 15.999 > 33 37 O 0.32018849203243 0.07018849203243 0.87042410477395 15.999 > 33 38 O 0.82018849203243 0.07018849203243 0.87042410477395 15.999 > 33 39 O 0.32018849203243 0.57018849203243 0.87042410477395 15.999 > 33 40 O 0.82018849203243 0.57018849203243 0.87042410477395 15.999 > 33 41 O 0.17981150796757 0.42981150796757 0.37042410477395 15.999 > 41 42 O 0.67981150796757 0.42981150796757 0.37042410477395 15.999 > 41 43 O 0.17981150796757 0.92981150796757 0.37042410477395 15.999 > 41 44 O 0.67981150796757 0.92981150796757 0.37042410477395 15.999 > 41 45 O 0.17981150796757 0.42981150796757 0.87042410477395 15.999 > 41 46 O 0.67981150796757 0.42981150796757 0.87042410477395 15.999 > 41 47 O 0.17981150796757 0.92981150796757 0.87042410477395 15.999 > 41 48 O 0.67981150796757 0.92981150796757 0.87042410477395 15.999 > 41 49 O 0.07018849203243 0.17981150796757 0.12957589522605 15.999 > 49 50 O 0.57018849203243 0.17981150796757 0.12957589522605 15.999 > 49 51 O 0.07018849203243 0.67981150796757 0.12957589522605 15.999 > 49 52 O 0.57018849203243 0.67981150796757 0.12957589522605 15.999 > 49 53 O 0.07018849203243 0.17981150796757 0.62957589522605 15.999 > 49 54 O 0.57018849203243 0.17981150796757 0.62957589522605 15.999 > 49 55 O 0.07018849203243 0.67981150796757 0.62957589522605 15.999 > 49 56 O 0.57018849203243 0.67981150796757 0.62957589522605 15.999 > 49 57 O 0.32018849203243 0.07018849203243 0.12957589522605 15.999 > 57 58 O 0.82018849203243 0.07018849203243 0.12957589522605 15.999 > 57 59 O 0.32018849203243 0.57018849203243 0.12957589522605 15.999 > 57 60 O 0.82018849203243 0.57018849203243 0.12957589522605 15.999 > 57 61 O 0.32018849203243 0.07018849203243 0.62957589522605 15.999 > 57 62 O 0.82018849203243 0.07018849203243 0.62957589522605 15.999 > 57 63 O 0.32018849203243 0.57018849203243 0.62957589522605 15.999 > 57 64 O 0.82018849203243 0.57018849203243 0.62957589522605 15.999 > 57 65 O 0.42981150796757 0.32018849203243 0.12957589522605 15.999 > 65 66 O 0.92981150796757 0.32018849203243 0.12957589522605 15.999 > 65 67 O 0.42981150796757 0.82018849203243 0.12957589522605 15.999 > 65 68 O 0.92981150796757 0.82018849203243 0.12957589522605 15.999 > 65 69 O 0.42981150796757 0.32018849203243 0.62957589522605 15.999 > 65 70 O 0.92981150796757 0.32018849203243 0.62957589522605 15.999 > 65 71 O 0.42981150796757 0.82018849203243 0.62957589522605 15.999 > 65 72 O 0.92981150796757 0.82018849203243 0.62957589522605 15.999 > 65 73 O 0.17981150796757 0.42981150796757 0.12957589522605 15.999 > 73 74 O 0.67981150796757 0.42981150796757 0.12957589522605 15.999 > 73 75 O 0.17981150796757 0.92981150796757 0.12957589522605 15.999 > 73 76 O 0.67981150796757 0.92981150796757 0.12957589522605 15.999 > 73 77 O 0.17981150796757 0.42981150796757 0.62957589522605 15.999 > 73 78 O 0.67981150796757 0.42981150796757 0.62957589522605 15.999 > 73 79 O 0.17981150796757 0.92981150796757 0.62957589522605 15.999 > 73 80 O 0.67981150796757 0.92981150796757 0.62957589522605 15.999 > 73 81 Y 0.16318473506806 0.08681526493194 0.25000000000000 88.906 > 81 82 Y 0.66318473506806 0.08681526493194 0.25000000000000 88.906 > 81 83 Y 0.16318473506806 0.58681526493194 0.25000000000000 88.906 > 81 84 Y 0.66318473506806 0.58681526493194 0.25000000000000 88.906 > 81 85 Y 0.16318473506806 0.08681526493194 0.75000000000000 88.906 > 81 86 Y 0.66318473506806 0.08681526493194 0.75000000000000 88.906 > 81 87 Y 0.16318473506806 0.58681526493194 0.75000000000000 88.906 > 81 88 Y 0.66318473506806 0.58681526493194 0.75000000000000 88.906 > 81 89 Y 0.41318473506806 0.16318473506806 0.25000000000000 88.906 > 89 90 Y 0.91318473506806 0.16318473506806 0.25000000000000 88.906 > 89 91 Y 0.41318473506806 0.66318473506806 0.25000000000000 88.906 > 89 92 Y 0.91318473506806 0.66318473506806 0.25000000000000 88.906 > 89 93 Y 0.41318473506806 0.16318473506806 0.75000000000000 88.906 > 89 94 Y 0.91318473506806 0.16318473506806 0.75000000000000 88.906 > 89 95 Y 0.41318473506806 0.66318473506806 0.75000000000000 88.906 > 89 96 Y 0.91318473506806 0.66318473506806 0.75000000000000 88.906 > 89 97 Y 0.08681526493194 0.33681526493194 0.25000000000000 88.906 > 97 98 Y 0.58681526493194 0.33681526493194 0.25000000000000 88.906 > 97 99 Y 0.08681526493194 0.83681526493194 0.25000000000000 88.906 > 97 100 Y 0.58681526493194 0.83681526493194 0.25000000000000 88.906 > 97 101 Y 0.08681526493194 0.33681526493194 0.75000000000000 88.906 > 97 102 Y 0.58681526493194 0.33681526493194 0.75000000000000 88.906 > 97 103 Y 0.08681526493194 0.83681526493194 0.75000000000000 88.906 > 97 104 Y 0.58681526493194 0.83681526493194 0.75000000000000 88.906 > 97 105 Y 0.33681526493194 0.41318473506806 0.25000000000000 88.906 > 105 106 Y 0.83681526493194 0.41318473506806 0.25000000000000 88.906 > 105 107 Y 0.33681526493194 0.91318473506806 0.25000000000000 88.906 > 105 108 Y 0.83681526493194 0.91318473506806 0.25000000000000 88.906 > 105 109 Y 0.33681526493194 0.41318473506806 0.75000000000000 88.906 > 105 110 Y 0.83681526493194 0.41318473506806 0.75000000000000 88.906 > 105 111 Y 0.33681526493194 0.91318473506806 0.75000000000000 88.906 > 105 112 Y 0.83681526493194 0.91318473506806 0.75000000000000 88.906 > 105 113 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 113 114 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 113 115 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 113 116 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 113 117 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 113 118 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 113 119 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 113 120 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 113 121 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 121 122 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 121 123 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 121 124 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 121 125 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 121 126 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 121 127 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 121 128 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 121 129 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 129 130 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 129 131 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 129 132 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 129 133 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 129 134 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 129 135 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 129 136 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 129 137 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 137 138 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 137 139 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 137 140 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 137 141 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 137 142 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 137 143 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 137 144 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3899883 0.0000000 0.0000000 0.0000000 5.3899883 0.0000000 0.0000000 0.0000000 6.0711974 -------------------------- Born effective charges -------------------------- 1 O -2.9033166 0.3434672 0.0000000 -0.3434672 -2.9033166 0.0000000 0.0000000 0.0000000 -2.2571941 2 O -2.9033166 -0.3434672 0.0000000 0.3434672 -2.9033166 0.0000000 0.0000000 0.0000000 -2.2571941 3 O -2.1291726 0.3137609 -0.3913913 0.3137609 -2.1291726 0.3913913 -0.6328917 0.6328917 -2.7933682 4 O -2.1291726 0.3137609 0.3913913 0.3137609 -2.1291726 -0.3913913 0.6328917 -0.6328917 -2.7933682 5 O -2.1291726 -0.3137609 0.3913913 -0.3137609 -2.1291726 0.3913913 0.6328917 0.6328917 -2.7933682 6 O -2.1291726 -0.3137609 -0.3913913 -0.3137609 -2.1291726 -0.3913913 -0.6328917 -0.6328917 -2.7933682 7 O -2.1291726 0.3137609 -0.3913913 0.3137609 -2.1291726 0.3913913 -0.6328917 0.6328917 -2.7933682 8 O -2.1291726 -0.3137609 -0.3913913 -0.3137609 -2.1291726 -0.3913913 -0.6328917 -0.6328917 -2.7933682 9 O -2.1291726 0.3137609 0.3913913 0.3137609 -2.1291726 -0.3913913 0.6328917 -0.6328917 -2.7933682 10 O -2.1291726 -0.3137609 0.3913913 -0.3137609 -2.1291726 0.3913913 0.6328917 0.6328917 -2.7933682 11 Y 4.1486428 -0.4880771 0.0000000 -0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 12 Y 4.1486428 0.4880771 0.0000000 0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 13 Y 4.1486428 0.4880771 0.0000000 0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 14 Y 4.1486428 -0.4880771 0.0000000 -0.4880771 4.1486428 0.0000000 0.0000000 0.0000000 4.1437578 15 Pd 0.1921381 0.9343642 0.0000000 0.9343642 0.1921381 0.0000000 0.0000000 0.0000000 2.4129355 16 Pd 0.1921381 -0.9343642 0.0000000 -0.9343642 0.1921381 0.0000000 0.0000000 0.0000000 2.4129355 17 Ba 2.9305834 -0.0972403 0.0000000 0.0972403 2.9305834 0.0000000 0.0000000 0.0000000 2.7302159 18 Ba 2.9305834 0.0972403 0.0000000 -0.0972403 2.9305834 0.0000000 0.0000000 0.0000000 2.7302159 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 9 ] 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: 0.66, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 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 2.726 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 8.819 ( 0.000 0.000 0.000) 0.000 9.038 ( 0.000 0.000 0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 10.194 ( 0.000 0.000 0.000) 0.000 10.194 ( 0.000 0.000 0.000) 0.000 10.818 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 10.994 ( 0.000 0.000 0.000) 0.000 11.499 ( 0.000 0.000 0.000) 0.000 11.840 ( 0.000 0.000 0.000) 0.000 12.799 ( 0.000 0.000 0.000) 0.000 12.799 ( 0.000 0.000 0.000) 0.000 17.962 ( 0.000 0.000 0.000) 0.000 18.224 ( 0.000 0.000 0.000) 0.000 18.596 ( 0.000 0.000 0.000) 0.000 18.596 ( 0.000 0.000 0.000) 0.000 20.026 ( 0.000 0.000 0.000) 0.000 20.026 ( 0.000 0.000 0.000) 0.000 20.905 ( 0.000 0.000 0.000) 0.000 21.207 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 30.937 0.000 0.000) 30.937 0.651 ( 33.059 0.000 0.000) 33.059 1.067 ( 54.180 0.000 0.000) 54.180 2.686 ( -6.247 0.000 0.000) 6.247 2.694 ( -3.349 0.000 0.000) 3.349 2.886 ( 6.763 0.000 0.000) 6.763 2.966 ( 2.129 0.000 0.000) 2.129 2.996 ( 7.841 0.000 0.000) 7.841 3.339 ( 2.538 0.000 0.000) 2.538 3.438 ( 11.301 0.000 0.000) 11.301 3.922 ( -7.406 0.000 0.000) 7.406 3.979 ( -1.606 0.000 0.000) 1.606 4.201 ( -0.682 0.000 0.000) 0.682 4.259 ( -3.648 0.000 0.000) 3.648 4.333 ( 5.716 0.000 0.000) 5.716 4.513 ( -1.171 0.000 0.000) 1.171 5.017 ( -4.327 0.000 0.000) 4.327 5.039 ( -2.013 0.000 0.000) 2.013 5.237 ( -7.212 0.000 0.000) 7.212 5.551 ( 18.181 0.000 0.000) 18.181 5.567 ( -15.179 0.000 0.000) 15.179 5.685 ( -12.341 0.000 0.000) 12.341 5.706 ( -11.465 0.000 0.000) 11.465 6.288 ( -1.126 0.000 0.000) 1.126 6.525 ( 7.811 0.000 0.000) 7.811 6.737 ( -7.403 0.000 0.000) 7.403 6.846 ( -7.640 0.000 0.000) 7.640 6.958 ( 8.464 0.000 0.000) 8.464 7.146 ( 1.250 0.000 0.000) 1.250 7.650 ( -7.029 0.000 0.000) 7.029 7.698 ( -2.730 0.000 0.000) 2.730 8.751 ( -6.705 0.000 0.000) 6.705 8.940 ( -0.306 0.000 0.000) 0.306 9.157 ( 11.487 0.000 0.000) 11.487 9.246 ( -9.028 0.000 0.000) 9.028 9.577 ( 8.199 0.000 0.000) 8.199 9.606 ( 8.558 0.000 0.000) 8.558 10.313 ( 10.831 0.000 0.000) 10.831 10.773 ( -4.724 0.000 0.000) 4.724 10.979 ( 0.959 0.000 0.000) 0.959 11.004 ( 0.986 0.000 0.000) 0.986 11.428 ( -7.221 0.000 0.000) 7.221 11.837 ( 0.050 0.000 0.000) 0.050 12.654 ( -0.922 0.000 0.000) 0.922 12.814 ( 1.453 0.000 0.000) 1.453 13.015 ( -2.286 0.000 0.000) 2.286 17.970 ( 0.861 0.000 0.000) 0.861 18.213 ( -1.183 0.000 0.000) 1.183 18.597 ( 0.090 0.000 0.000) 0.090 18.598 ( 0.123 0.000 0.000) 0.123 20.058 ( 3.285 0.000 0.000) 3.285 20.853 ( -4.662 0.000 0.000) 4.662 21.053 ( 1.606 0.000 0.000) 1.606 21.199 ( -0.874 0.000 0.000) 0.874 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 28.247 0.000 0.000) 28.247 1.259 ( 29.695 0.000 0.000) 29.695 2.055 ( 46.976 0.000 0.000) 46.976 2.580 ( -5.096 0.000 0.000) 5.096 2.592 ( -7.386 0.000 0.000) 7.386 3.027 ( 4.304 0.000 0.000) 4.304 3.052 ( 9.459 0.000 0.000) 9.459 3.149 ( 8.866 0.000 0.000) 8.866 3.411 ( 4.929 0.000 0.000) 4.929 3.726 ( 17.140 0.000 0.000) 17.140 3.730 ( -11.795 0.000 0.000) 11.795 3.944 ( -1.740 0.000 0.000) 1.740 4.160 ( -5.871 0.000 0.000) 5.871 4.183 ( -1.045 0.000 0.000) 1.045 4.465 ( 6.639 0.000 0.000) 6.639 4.478 ( -2.328 0.000 0.000) 2.328 4.895 ( -8.161 0.000 0.000) 8.161 5.061 ( -10.323 0.000 0.000) 10.323 5.116 ( 10.272 0.000 0.000) 10.272 5.183 ( -19.519 0.000 0.000) 19.519 5.421 ( -13.926 0.000 0.000) 13.926 5.564 ( -7.282 0.000 0.000) 7.282 5.933 ( 20.775 0.000 0.000) 20.775 6.131 ( -16.140 0.000 0.000) 16.140 6.496 ( -5.546 0.000 0.000) 5.546 6.527 ( -14.197 0.000 0.000) 14.197 6.694 ( -6.948 0.000 0.000) 6.948 7.148 ( -2.453 0.000 0.000) 2.453 7.287 ( 21.347 0.000 0.000) 21.347 7.502 ( -6.781 0.000 0.000) 6.781 7.629 ( -4.136 0.000 0.000) 4.136 8.578 ( -10.888 0.000 0.000) 10.888 8.932 ( -0.387 0.000 0.000) 0.387 9.098 ( -6.233 0.000 0.000) 6.233 9.441 ( 17.041 0.000 0.000) 17.041 9.776 ( 11.457 0.000 0.000) 11.457 9.780 ( 9.688 0.000 0.000) 9.688 10.534 ( 10.412 0.000 0.000) 10.412 10.636 ( -9.367 0.000 0.000) 9.367 11.003 ( 1.469 0.000 0.000) 1.469 11.027 ( 1.274 0.000 0.000) 1.274 11.237 ( -12.013 0.000 0.000) 12.013 11.867 ( 3.943 0.000 0.000) 3.943 12.610 ( -4.246 0.000 0.000) 4.246 12.847 ( 1.824 0.000 0.000) 1.824 12.961 ( -2.962 0.000 0.000) 2.962 17.995 ( 1.667 0.000 0.000) 1.667 18.180 ( -2.111 0.000 0.000) 2.111 18.599 ( 0.136 0.000 0.000) 0.136 18.600 ( 0.153 0.000 0.000) 0.153 20.149 ( 5.970 0.000 0.000) 5.970 20.741 ( -6.792 0.000 0.000) 6.792 21.081 ( 1.271 0.000 0.000) 1.271 21.176 ( -1.377 0.000 0.000) 1.377 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 24.061 0.000 0.000) 24.061 1.780 ( 23.942 0.000 0.000) 23.942 2.401 ( -12.637 0.000 0.000) 12.637 2.417 ( -8.913 0.000 0.000) 8.913 2.848 ( 29.006 0.000 0.000) 29.006 3.133 ( 6.695 0.000 0.000) 6.695 3.202 ( 4.652 0.000 0.000) 4.652 3.364 ( 13.690 0.000 0.000) 13.690 3.496 ( -11.890 0.000 0.000) 11.890 3.521 ( 5.977 0.000 0.000) 5.977 3.926 ( 0.245 0.000 0.000) 0.245 4.021 ( 10.644 0.000 0.000) 10.644 4.048 ( -5.487 0.000 0.000) 5.487 4.163 ( -1.119 0.000 0.000) 1.119 4.458 ( 2.414 0.000 0.000) 2.414 4.579 ( 5.617 0.000 0.000) 5.617 4.715 ( -9.817 0.000 0.000) 9.817 4.864 ( -9.622 0.000 0.000) 9.622 4.892 ( -8.930 0.000 0.000) 8.930 5.171 ( -12.161 0.000 0.000) 12.161 5.411 ( 19.101 0.000 0.000) 19.101 5.422 ( -6.059 0.000 0.000) 6.059 5.725 ( -22.795 0.000 0.000) 22.795 6.202 ( -19.103 0.000 0.000) 19.103 6.333 ( 20.324 0.000 0.000) 20.324 6.426 ( -0.776 0.000 0.000) 0.776 6.573 ( -6.050 0.000 0.000) 6.050 7.002 ( -12.485 0.000 0.000) 12.485 7.440 ( 0.269 0.000 0.000) 0.269 7.548 ( -4.069 0.000 0.000) 4.069 7.694 ( 20.137 0.000 0.000) 20.137 8.341 ( -13.590 0.000 0.000) 13.590 8.930 ( 0.292 0.000 0.000) 0.292 9.002 ( -3.809 0.000 0.000) 3.809 9.785 ( 18.140 0.000 0.000) 18.140 9.968 ( 8.943 0.000 0.000) 8.943 9.981 ( 8.810 0.000 0.000) 8.810 10.415 ( -13.479 0.000 0.000) 13.479 10.680 ( 5.076 0.000 0.000) 5.076 10.991 ( -12.691 0.000 0.000) 12.691 11.031 ( 1.276 0.000 0.000) 1.276 11.047 ( 0.623 0.000 0.000) 0.623 12.009 ( 10.597 0.000 0.000) 10.597 12.474 ( -9.852 0.000 0.000) 9.852 12.878 ( 1.268 0.000 0.000) 1.268 12.916 ( -1.506 0.000 0.000) 1.506 18.033 ( 2.318 0.000 0.000) 2.318 18.134 ( -2.625 0.000 0.000) 2.625 18.602 ( 0.112 0.000 0.000) 0.112 18.603 ( 0.085 0.000 0.000) 0.085 20.282 ( 7.687 0.000 0.000) 7.687 20.597 ( -7.995 0.000 0.000) 7.995 21.103 ( 1.047 0.000 0.000) 1.047 21.149 ( -1.404 0.000 0.000) 1.404 ======================= Grid point 4 (5/75) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -18.634 0.000 0.000) 18.634 2.100 ( 18.634 0.000 0.000) 18.634 2.171 ( -16.531 0.000 0.000) 16.531 2.171 ( 16.531 0.000 0.000) 16.531 3.184 ( -7.509 0.000 0.000) 7.509 3.184 ( 7.509 0.000 0.000) 7.509 3.288 ( -9.467 0.000 0.000) 9.467 3.288 ( 9.467 0.000 0.000) 9.467 3.575 ( -3.598 0.000 0.000) 3.598 3.575 ( 3.598 0.000 0.000) 3.598 3.960 ( -3.303 0.000 0.000) 3.303 3.960 ( 3.303 0.000 0.000) 3.303 4.123 ( -3.090 0.000 0.000) 3.090 4.123 ( 3.090 0.000 0.000) 3.090 4.561 ( -5.812 0.000 0.000) 5.812 4.561 ( 5.812 0.000 0.000) 5.812 4.700 ( -7.305 0.000 0.000) 7.305 4.700 ( 7.305 0.000 0.000) 7.305 4.926 ( -11.919 0.000 0.000) 11.919 4.926 ( 11.919 0.000 0.000) 11.919 5.408 ( -7.026 0.000 0.000) 7.026 5.408 ( 7.026 0.000 0.000) 7.026 5.808 ( -21.230 0.000 0.000) 21.230 5.808 ( 21.230 0.000 0.000) 21.230 6.466 ( -4.454 0.000 0.000) 4.454 6.466 ( 4.454 0.000 0.000) 4.454 6.703 ( -17.806 0.000 0.000) 17.806 6.703 ( 17.806 0.000 0.000) 17.806 7.478 ( -3.061 0.000 0.000) 3.061 7.478 ( 3.061 0.000 0.000) 3.061 8.050 ( -16.734 0.000 0.000) 16.734 8.050 ( 16.734 0.000 0.000) 16.734 8.949 ( -1.806 0.000 0.000) 1.806 8.949 ( 1.806 0.000 0.000) 1.806 10.071 ( -0.442 0.000 0.000) 0.442 10.071 ( 0.442 0.000 0.000) 0.442 10.123 ( -16.613 0.000 0.000) 16.613 10.123 ( 16.613 0.000 0.000) 16.613 10.787 ( -7.674 0.000 0.000) 7.674 10.787 ( 7.674 0.000 0.000) 7.674 11.048 ( -0.443 0.000 0.000) 0.443 11.048 ( 0.443 0.000 0.000) 0.443 12.246 ( -13.024 0.000 0.000) 13.024 12.246 ( 13.024 0.000 0.000) 13.024 12.897 ( -0.801 0.000 0.000) 0.801 12.897 ( 0.801 0.000 0.000) 0.801 18.082 ( -2.678 0.000 0.000) 2.678 18.082 ( 2.678 0.000 0.000) 2.678 18.603 ( -0.025 0.000 0.000) 0.025 18.603 ( 0.025 0.000 0.000) 0.025 20.438 ( -8.338 0.000 0.000) 8.338 20.438 ( 8.338 0.000 0.000) 8.338 21.124 ( -1.173 0.000 0.000) 1.173 21.124 ( 1.173 0.000 0.000) 1.173 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.12 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 18.805 18.805 0.000) 26.595 0.851 ( 21.219 21.219 0.000) 30.008 1.571 ( 37.231 37.231 0.000) 52.653 2.650 ( -2.349 -2.349 0.000) 3.322 2.667 ( -2.885 -2.885 0.000) 4.080 2.932 ( 4.223 4.223 0.000) 5.972 2.983 ( 1.844 1.844 0.000) 2.608 3.053 ( 4.656 4.656 0.000) 6.585 3.430 ( 6.274 6.274 0.000) 8.873 3.488 ( 8.810 8.810 0.000) 12.459 3.880 ( -5.299 -5.299 0.000) 7.493 3.955 ( -1.688 -1.688 0.000) 2.387 4.186 ( -0.988 -0.988 0.000) 1.397 4.239 ( -3.933 -3.933 0.000) 5.562 4.356 ( 4.381 4.381 0.000) 6.196 4.490 ( -2.146 -2.146 0.000) 3.034 4.950 ( -3.840 -3.840 0.000) 5.431 4.988 ( -3.726 -3.726 0.000) 5.269 5.358 ( 2.092 2.092 0.000) 2.958 5.373 ( -15.586 -15.586 0.000) 22.042 5.543 ( -12.728 -12.728 0.000) 18.000 5.578 ( 8.096 8.096 0.000) 11.450 5.759 ( 0.751 0.751 0.000) 1.062 6.069 ( -13.221 -13.221 0.000) 18.697 6.666 ( -7.190 -7.190 0.000) 10.168 6.677 ( -5.524 -5.524 0.000) 7.812 6.749 ( 12.254 12.254 0.000) 17.330 7.001 ( -2.009 -2.009 0.000) 2.841 7.181 ( 3.241 3.241 0.000) 4.583 7.484 ( -10.150 -10.150 0.000) 14.354 7.795 ( 3.202 3.202 0.000) 4.528 8.546 ( -9.165 -9.165 0.000) 12.961 9.123 ( 4.545 4.545 0.000) 6.428 9.167 ( -5.359 -5.359 0.000) 7.579 9.243 ( 8.712 8.712 0.000) 12.320 9.659 ( 8.274 8.274 0.000) 11.702 9.726 ( 9.395 9.395 0.000) 13.286 10.447 ( 10.319 10.319 0.000) 14.593 10.729 ( -4.538 -4.538 0.000) 6.417 10.985 ( 0.678 0.678 0.000) 0.958 11.013 ( 0.882 0.882 0.000) 1.247 11.361 ( -6.727 -6.727 0.000) 9.513 11.666 ( -7.957 -7.957 0.000) 11.253 12.648 ( -7.670 -7.670 0.000) 10.847 12.820 ( 7.445 7.445 0.000) 10.529 13.143 ( 4.997 4.997 0.000) 7.066 17.978 ( 0.840 0.840 0.000) 1.188 18.203 ( -1.012 -1.012 0.000) 1.431 18.594 ( -0.094 -0.094 0.000) 0.133 18.601 ( 0.185 0.185 0.000) 0.262 20.039 ( 0.582 0.582 0.000) 0.824 20.800 ( -4.999 -4.999 0.000) 7.069 21.074 ( 1.687 1.687 0.000) 2.386 21.214 ( 0.308 0.308 0.000) 0.435 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.25 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 30.264 2.443 0.000) 30.362 1.307 ( 24.466 12.200 0.000) 27.339 2.293 ( 35.180 20.226 0.000) 40.580 2.578 ( -6.454 -1.517 0.000) 6.630 2.598 ( -2.930 1.819 0.000) 3.449 3.038 ( 3.859 1.119 0.000) 4.018 3.057 ( 8.200 1.264 0.000) 8.297 3.149 ( 5.587 0.162 0.000) 5.590 3.548 ( 7.119 11.457 0.000) 13.489 3.718 ( -10.843 -1.549 0.000) 10.953 3.764 ( 16.365 5.535 0.000) 17.276 3.924 ( -1.445 -1.974 0.000) 2.446 4.135 ( -5.863 -2.800 0.000) 6.497 4.174 ( -0.007 -0.862 0.000) 0.862 4.428 ( -4.306 -5.111 0.000) 6.683 4.474 ( 6.665 1.327 0.000) 6.795 4.870 ( -8.049 -3.066 0.000) 8.613 4.931 ( 0.425 -5.280 0.000) 5.297 5.080 ( -13.576 -7.624 0.000) 15.570 5.266 ( -13.764 -13.677 0.000) 19.404 5.299 ( -2.533 10.394 0.000) 10.698 5.580 ( -16.069 -1.541 0.000) 16.142 5.847 ( 15.060 -7.732 0.000) 16.929 6.010 ( 3.416 -19.830 0.000) 20.122 6.393 ( -19.138 7.278 0.000) 20.475 6.483 ( -10.391 -4.291 0.000) 11.242 6.798 ( -9.254 2.737 0.000) 9.650 7.191 ( -6.914 2.125 0.000) 7.234 7.205 ( 20.985 -7.913 0.000) 22.427 7.353 ( 1.011 -6.173 0.000) 6.255 7.799 ( -2.536 9.846 0.000) 10.168 8.384 ( -8.708 -12.391 0.000) 15.145 9.086 ( -2.616 0.956 0.000) 2.785 9.136 ( -1.793 10.307 0.000) 10.462 9.475 ( 14.732 3.719 0.000) 15.194 9.852 ( 10.944 8.880 0.000) 14.093 9.921 ( 10.268 10.827 0.000) 14.922 10.598 ( -9.064 -4.036 0.000) 9.922 10.631 ( 7.616 9.527 0.000) 12.197 11.005 ( 1.232 0.177 0.000) 1.244 11.033 ( 1.037 0.513 0.000) 1.157 11.183 ( -11.182 -5.458 0.000) 12.443 11.615 ( 2.575 -19.002 0.000) 19.175 12.481 ( -9.553 -12.056 0.000) 15.382 12.954 ( 6.012 11.744 0.000) 13.193 13.181 ( -0.120 13.652 0.000) 13.653 18.002 ( 1.612 0.764 0.000) 1.784 18.175 ( -1.859 -0.588 0.000) 1.950 18.594 ( 0.070 -0.292 0.000) 0.300 18.604 ( 0.063 0.105 0.000) 0.122 20.097 ( 4.939 -3.666 0.000) 6.151 20.679 ( -7.279 -5.874 0.000) 9.354 21.105 ( 1.426 2.004 0.000) 2.460 21.204 ( -1.123 1.904 0.000) 2.211 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.38 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 21.936 7.151 0.000) 23.072 1.794 ( 26.025 2.199 0.000) 26.117 2.410 ( -11.288 0.718 0.000) 11.310 2.463 ( -8.728 4.588 0.000) 9.861 2.912 ( 24.187 6.161 0.000) 24.959 3.135 ( 6.329 0.329 0.000) 6.338 3.207 ( 5.069 0.681 0.000) 5.115 3.282 ( 9.860 -4.592 0.000) 10.877 3.492 ( -11.773 -0.255 0.000) 11.776 3.667 ( 2.548 9.789 0.000) 10.115 3.910 ( 0.380 -1.676 0.000) 1.719 4.015 ( 7.854 -0.781 0.000) 7.893 4.027 ( -5.152 -2.124 0.000) 5.573 4.164 ( -3.052 0.211 0.000) 3.059 4.385 ( 3.543 -6.371 0.000) 7.290 4.596 ( 6.233 1.581 0.000) 6.430 4.712 ( -8.468 -1.561 0.000) 8.610 4.872 ( -6.731 0.436 0.000) 6.745 4.876 ( -5.889 -1.809 0.000) 6.161 5.065 ( -8.165 -9.443 0.000) 12.484 5.312 ( -6.780 -10.123 0.000) 12.183 5.398 ( 12.519 -0.623 0.000) 12.535 5.895 ( -22.353 13.991 0.000) 26.370 5.968 ( -7.339 -16.765 0.000) 18.301 6.185 ( 5.384 -15.363 0.000) 16.279 6.421 ( 8.634 2.902 0.000) 9.108 6.586 ( -11.983 -2.731 0.000) 12.290 6.972 ( -13.674 -3.571 0.000) 14.133 7.451 ( 6.693 5.110 0.000) 8.421 7.603 ( 19.387 -9.009 0.000) 21.378 7.713 ( -5.908 12.080 0.000) 13.447 8.193 ( -11.335 -11.813 0.000) 16.372 9.058 ( -0.489 5.935 0.000) 5.955 9.093 ( -2.139 11.419 0.000) 11.617 9.784 ( 16.803 0.090 0.000) 16.803 10.056 ( 9.523 8.841 0.000) 12.994 10.101 ( 7.629 10.837 0.000) 13.253 10.383 ( -13.021 -3.258 0.000) 13.423 10.719 ( 2.104 4.191 0.000) 4.690 10.955 ( -11.644 -3.645 0.000) 12.201 11.029 ( 1.195 -0.158 0.000) 1.206 11.048 ( 0.403 0.069 0.000) 0.408 11.758 ( 11.538 -20.173 0.000) 23.240 12.273 ( -12.186 -15.857 0.000) 19.999 13.051 ( 4.161 15.265 0.000) 15.822 13.160 ( -1.741 16.861 0.000) 16.950 18.039 ( 2.211 0.602 0.000) 2.291 18.133 ( -2.388 -0.097 0.000) 2.390 18.597 ( 0.188 -0.363 0.000) 0.409 18.604 ( -0.091 -0.081 0.000) 0.122 20.216 ( 7.225 -5.706 0.000) 9.206 20.528 ( -8.246 -6.540 0.000) 10.524 21.129 ( 1.157 2.246 0.000) 2.526 21.178 ( -1.424 2.352 0.000) 2.749 ======================= Grid point 13 (9/75) ======================= q-point: (-0.50 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -17.012 3.636 0.000) 17.396 2.137 ( 17.012 3.636 0.000) 17.396 2.214 ( -17.309 4.452 0.000) 17.873 2.214 ( 17.309 4.452 0.000) 17.873 3.198 ( -6.344 1.331 0.000) 6.482 3.198 ( 6.344 1.331 0.000) 6.482 3.286 ( -9.372 -0.080 0.000) 9.372 3.286 ( 9.372 -0.080 0.000) 9.372 3.545 ( -14.039 -2.613 0.000) 14.280 3.545 ( 14.039 -2.613 0.000) 14.280 3.945 ( -3.182 -1.625 0.000) 3.573 3.945 ( 3.182 -1.625 0.000) 3.573 4.102 ( -2.802 -1.591 0.000) 3.222 4.102 ( 2.802 -1.591 0.000) 3.222 4.527 ( -9.380 -2.914 0.000) 9.822 4.527 ( 9.380 -2.914 0.000) 9.822 4.727 ( -7.437 2.299 0.000) 7.784 4.727 ( 7.437 2.299 0.000) 7.784 4.901 ( -6.843 -7.895 0.000) 10.448 4.901 ( 6.843 -7.895 0.000) 10.448 5.456 ( -19.122 8.488 0.000) 20.921 5.456 ( 19.122 8.488 0.000) 20.921 5.698 ( -16.766 -9.869 0.000) 19.455 5.698 ( 16.766 -9.869 0.000) 19.455 6.359 ( -11.055 -9.145 0.000) 14.348 6.359 ( 11.055 -9.145 0.000) 14.348 6.687 ( -15.496 -1.813 0.000) 15.601 6.687 ( 15.496 -1.813 0.000) 15.601 7.586 ( -7.021 10.100 0.000) 12.300 7.586 ( 7.021 10.100 0.000) 12.300 7.938 ( -15.292 -10.309 0.000) 18.443 7.938 ( 15.292 -10.309 0.000) 18.443 9.063 ( -0.937 9.639 0.000) 9.684 9.063 ( 0.937 9.639 0.000) 9.684 10.103 ( -15.855 -2.022 0.000) 15.983 10.103 ( 15.855 -2.022 0.000) 15.983 10.173 ( -1.257 9.777 0.000) 9.858 10.173 ( 1.257 9.777 0.000) 9.858 10.777 ( -5.780 -0.933 0.000) 5.855 10.777 ( 5.780 -0.933 0.000) 5.855 11.046 ( -0.531 -0.195 0.000) 0.566 11.046 ( 0.531 -0.195 0.000) 0.566 12.016 ( -14.087 -18.258 0.000) 23.060 12.016 ( 14.087 -18.258 0.000) 23.060 13.117 ( -2.767 17.073 0.000) 17.296 13.117 ( 2.767 17.073 0.000) 17.296 18.085 ( -2.503 0.318 0.000) 2.523 18.085 ( 2.503 0.318 0.000) 2.523 18.601 ( -0.195 -0.272 0.000) 0.335 18.601 ( 0.195 -0.272 0.000) 0.335 20.367 ( -8.241 -6.546 0.000) 10.524 20.367 ( 8.241 -6.546 0.000) 10.524 21.152 ( -1.258 2.369 0.000) 2.682 21.152 ( 1.258 2.369 0.000) 2.682 ======================= Grid point 20 (10/75) ======================= q-point: ( 0.25 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 19.097 19.097 0.000) 27.008 1.604 ( 17.395 17.395 0.000) 24.601 2.528 ( -3.911 -3.911 0.000) 5.532 2.629 ( 0.770 0.770 0.000) 1.089 2.705 ( 20.340 20.340 0.000) 28.765 3.074 ( 2.818 2.818 0.000) 3.985 3.120 ( 5.319 5.319 0.000) 7.522 3.164 ( 1.635 1.635 0.000) 2.312 3.652 ( -5.883 -5.883 0.000) 8.319 3.733 ( 7.489 7.489 0.000) 10.591 3.877 ( -2.274 -2.274 0.000) 3.217 3.968 ( 11.069 11.069 0.000) 15.655 4.056 ( -4.790 -4.790 0.000) 6.774 4.162 ( 0.622 0.622 0.000) 0.880 4.292 ( -8.062 -8.062 0.000) 11.402 4.526 ( 3.962 3.962 0.000) 5.603 4.745 ( -10.505 -10.505 0.000) 14.857 4.885 ( -0.061 -0.061 0.000) 0.086 4.967 ( -14.795 -14.795 0.000) 20.923 5.021 ( 3.512 3.512 0.000) 4.966 5.305 ( -24.197 -24.197 0.000) 34.220 5.430 ( 1.140 1.140 0.000) 1.613 5.712 ( -4.101 -4.101 0.000) 5.799 5.838 ( 2.756 2.756 0.000) 3.897 6.401 ( -2.568 -2.568 0.000) 3.632 6.412 ( -8.952 -8.952 0.000) 12.659 6.862 ( -3.929 -3.929 0.000) 5.556 7.075 ( 4.272 4.272 0.000) 6.042 7.082 ( -10.151 -10.151 0.000) 14.356 7.427 ( 9.562 9.562 0.000) 13.523 7.935 ( 3.625 3.625 0.000) 5.127 8.165 ( -10.743 -10.743 0.000) 15.193 9.115 ( 2.754 2.754 0.000) 3.895 9.270 ( 3.467 3.467 0.000) 4.904 9.592 ( 8.577 8.577 0.000) 12.130 10.059 ( 11.201 11.201 0.000) 15.840 10.141 ( 11.379 11.379 0.000) 16.092 10.481 ( -8.067 -8.067 0.000) 11.408 10.843 ( 9.350 9.350 0.000) 13.223 11.012 ( 0.638 0.638 0.000) 0.903 11.037 ( -9.189 -9.189 0.000) 12.995 11.043 ( 0.462 0.462 0.000) 0.653 11.309 ( -9.686 -9.686 0.000) 13.698 12.230 ( -13.591 -13.591 0.000) 19.221 13.174 ( 10.249 10.249 0.000) 14.495 13.381 ( 6.787 6.787 0.000) 9.598 18.024 ( 1.428 1.428 0.000) 2.019 18.158 ( -1.191 -1.191 0.000) 1.684 18.590 ( -0.129 -0.129 0.000) 0.182 18.604 ( -0.121 -0.121 0.000) 0.171 20.061 ( 0.435 0.435 0.000) 0.616 20.539 ( -8.193 -8.193 0.000) 11.587 21.143 ( 1.746 1.746 0.000) 2.470 21.224 ( 0.145 0.145 0.000) 0.205 ======================= Grid point 21 (11/75) ======================= q-point: ( 0.38 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 25.288 9.829 0.000) 27.131 1.940 ( 16.699 10.822 0.000) 19.899 2.419 ( -7.651 -0.073 0.000) 7.651 2.577 ( -6.844 6.372 0.000) 9.351 3.052 ( 14.586 7.253 0.000) 16.290 3.154 ( 5.613 1.884 0.000) 5.921 3.218 ( 3.650 -1.555 0.000) 3.967 3.249 ( 8.001 4.086 0.000) 8.984 3.489 ( -10.224 -0.205 0.000) 10.227 3.809 ( -5.853 3.963 0.000) 7.069 3.859 ( 0.560 -3.666 0.000) 3.709 3.966 ( -2.704 -4.731 0.000) 5.449 3.968 ( -4.270 -3.837 0.000) 5.741 4.179 ( -3.574 1.301 0.000) 3.803 4.282 ( 8.803 -2.956 0.000) 9.286 4.542 ( -6.991 -20.352 0.000) 21.519 4.623 ( 6.126 0.875 0.000) 6.188 4.710 ( -12.405 -8.156 0.000) 14.846 4.840 ( -19.661 -21.031 0.000) 28.789 4.872 ( -3.127 -0.463 0.000) 3.161 5.289 ( 20.935 15.274 0.000) 25.915 5.411 ( 1.046 1.831 0.000) 2.109 5.647 ( -5.230 -14.982 0.000) 15.869 5.965 ( 9.383 -3.926 0.000) 10.171 6.142 ( -17.351 3.558 0.000) 17.712 6.441 ( 7.033 0.346 0.000) 7.041 6.570 ( -19.581 6.245 0.000) 20.553 6.867 ( -11.864 -6.913 0.000) 13.731 7.363 ( 17.954 -15.430 0.000) 23.674 7.627 ( 10.496 11.582 0.000) 15.630 7.933 ( -3.573 9.565 0.000) 10.211 7.950 ( -12.026 -13.267 0.000) 17.906 9.184 ( 3.963 7.066 0.000) 8.101 9.292 ( -0.745 8.196 0.000) 8.230 9.799 ( 12.408 1.719 0.000) 12.526 10.260 ( 9.493 10.685 0.000) 14.293 10.291 ( -11.423 -6.243 0.000) 13.017 10.336 ( 8.022 12.451 0.000) 14.812 10.838 ( -7.442 2.569 0.000) 7.873 10.865 ( -7.997 0.081 0.000) 7.998 11.027 ( 0.848 0.030 0.000) 0.848 11.048 ( -0.020 -0.076 0.000) 0.079 11.366 ( 13.086 -19.008 0.000) 23.077 11.957 ( -14.760 -16.211 0.000) 21.924 13.338 ( 6.714 13.399 0.000) 14.987 13.453 ( 1.043 12.347 0.000) 12.391 18.056 ( 1.868 1.061 0.000) 2.148 18.129 ( -1.710 -0.331 0.000) 1.742 18.590 ( 0.117 -0.330 0.000) 0.350 18.600 ( -0.282 -0.311 0.000) 0.420 20.112 ( 4.535 -4.263 0.000) 6.225 20.377 ( -8.345 -8.429 0.000) 11.861 21.171 ( 1.258 1.860 0.000) 2.246 21.215 ( -0.945 1.182 0.000) 1.514 ======================= Grid point 22 (12/75) ======================= q-point: (-0.50 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -12.562 4.971 0.000) 13.510 2.225 ( 12.562 4.971 0.000) 13.510 2.339 ( -18.220 8.236 0.000) 19.995 2.339 ( 18.220 8.236 0.000) 19.995 3.223 ( -3.875 1.003 0.000) 4.002 3.223 ( 3.875 1.003 0.000) 4.002 3.296 ( -9.087 1.407 0.000) 9.195 3.296 ( 9.087 1.407 0.000) 9.195 3.506 ( -17.810 -0.532 0.000) 17.818 3.506 ( 17.810 -0.532 0.000) 17.818 3.896 ( -3.052 -3.528 0.000) 4.664 3.896 ( 3.052 -3.528 0.000) 4.664 4.066 ( -7.843 -3.170 0.000) 8.460 4.066 ( 7.843 -3.170 0.000) 8.460 4.458 ( -8.730 -5.709 0.000) 10.431 4.458 ( 8.730 -5.709 0.000) 10.431 4.579 ( -6.642 -20.166 0.000) 21.231 4.579 ( 6.642 -20.166 0.000) 21.231 4.758 ( -7.450 0.034 0.000) 7.450 4.758 ( 7.450 0.034 0.000) 7.450 5.509 ( -7.744 -7.772 0.000) 10.971 5.509 ( 7.744 -7.772 0.000) 10.971 5.743 ( -23.474 17.342 0.000) 29.185 5.743 ( 23.474 17.342 0.000) 29.185 6.212 ( -16.051 -3.323 0.000) 16.392 6.212 ( 16.051 -3.323 0.000) 16.392 6.635 ( -11.835 -3.422 0.000) 12.320 6.635 ( 11.835 -3.422 0.000) 12.320 7.688 ( -15.326 -15.365 0.000) 21.702 7.688 ( 15.326 -15.365 0.000) 21.702 7.813 ( -8.380 12.175 0.000) 14.780 7.813 ( 8.380 12.175 0.000) 14.780 9.254 ( -3.008 9.397 0.000) 9.866 9.254 ( 3.008 9.397 0.000) 9.866 10.050 ( -13.212 -3.215 0.000) 13.598 10.050 ( 13.212 -3.215 0.000) 13.598 10.398 ( -2.991 11.919 0.000) 12.288 10.398 ( 2.991 11.919 0.000) 12.288 10.756 ( -1.323 -0.944 0.000) 1.626 10.756 ( 1.323 -0.944 0.000) 1.626 11.042 ( -0.581 -0.253 0.000) 0.634 11.042 ( 0.581 -0.253 0.000) 0.634 11.660 ( -15.916 -17.447 0.000) 23.616 11.660 ( 15.916 -17.447 0.000) 23.616 13.432 ( -3.020 14.380 0.000) 14.693 13.432 ( 3.020 14.380 0.000) 14.693 18.093 ( -1.972 0.468 0.000) 2.026 18.093 ( 1.972 0.468 0.000) 2.026 18.594 ( -0.286 -0.402 0.000) 0.494 18.594 ( 0.286 -0.402 0.000) 0.494 20.226 ( -7.095 -7.242 0.000) 10.139 20.226 ( 7.095 -7.242 0.000) 10.139 21.194 ( -1.149 1.689 0.000) 2.043 21.194 ( 1.149 1.689 0.000) 2.043 ======================= Grid point 30 (13/75) ======================= q-point: ( 0.38 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 10.073 10.073 0.000) 14.245 2.177 ( 17.832 17.832 0.000) 25.218 2.395 ( -2.648 -2.648 0.000) 3.745 2.653 ( -0.271 -0.271 0.000) 0.384 3.177 ( 6.182 6.182 0.000) 8.742 3.212 ( 1.373 1.373 0.000) 1.941 3.218 ( 5.048 5.048 0.000) 7.139 3.381 ( 7.830 7.830 0.000) 11.073 3.462 ( -3.658 -3.658 0.000) 5.174 3.793 ( -1.852 -1.852 0.000) 2.619 3.808 ( -9.814 -9.814 0.000) 13.880 3.820 ( -4.740 -4.740 0.000) 6.703 3.889 ( -4.225 -4.225 0.000) 5.975 4.112 ( -17.075 -17.075 0.000) 24.148 4.192 ( -2.058 -2.058 0.000) 2.911 4.308 ( 5.507 5.507 0.000) 7.788 4.404 ( -17.902 -17.902 0.000) 25.318 4.596 ( -6.727 -6.727 0.000) 9.514 4.643 ( 2.046 2.046 0.000) 2.894 4.832 ( -4.486 -4.486 0.000) 6.344 5.441 ( -0.266 -0.266 0.000) 0.376 5.450 ( -3.771 -3.771 0.000) 5.333 5.682 ( 19.678 19.678 0.000) 27.829 5.998 ( 9.568 9.568 0.000) 13.532 6.068 ( -7.582 -7.582 0.000) 10.723 6.469 ( 3.158 3.158 0.000) 4.467 6.719 ( -8.153 -8.153 0.000) 11.530 6.732 ( -2.627 -2.627 0.000) 3.716 7.112 ( -1.160 -1.160 0.000) 1.641 7.675 ( -15.473 -15.473 0.000) 21.882 7.851 ( 10.737 10.737 0.000) 15.185 8.050 ( 2.179 2.179 0.000) 3.082 9.318 ( 6.357 6.357 0.000) 8.990 9.401 ( 3.086 3.086 0.000) 4.365 9.863 ( 5.087 5.087 0.000) 7.195 10.150 ( -8.156 -8.156 0.000) 11.535 10.431 ( 7.226 7.226 0.000) 10.220 10.560 ( 10.180 10.180 0.000) 14.397 10.717 ( -6.704 -6.704 0.000) 9.481 10.984 ( -6.373 -6.373 0.000) 9.012 11.031 ( 0.296 0.296 0.000) 0.419 11.044 ( -0.280 -0.280 0.000) 0.396 11.130 ( 5.261 5.261 0.000) 7.440 11.655 ( -15.210 -15.210 0.000) 21.511 13.548 ( 8.162 8.162 0.000) 11.543 13.619 ( 4.943 4.943 0.000) 6.991 18.078 ( 1.247 1.247 0.000) 1.764 18.119 ( -0.720 -0.720 0.000) 1.019 18.585 ( -0.089 -0.089 0.000) 0.125 18.593 ( -0.373 -0.373 0.000) 0.528 20.070 ( 0.041 0.041 0.000) 0.058 20.223 ( -7.173 -7.173 0.000) 10.144 21.199 ( 1.056 1.056 0.000) 1.493 21.223 ( -0.145 -0.145 0.000) 0.205 ======================= Grid point 31 (14/75) ======================= q-point: (-0.50 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -6.442 3.298 0.000) 7.238 2.309 ( 6.442 3.298 0.000) 7.238 2.514 ( -14.301 8.959 0.000) 16.876 2.514 ( 14.301 8.959 0.000) 16.876 3.250 ( -1.541 2.801 0.000) 3.197 3.250 ( 1.541 2.801 0.000) 3.197 3.344 ( -7.403 3.334 0.000) 8.119 3.344 ( 7.403 3.334 0.000) 8.119 3.534 ( -10.982 2.676 0.000) 11.304 3.534 ( 10.982 2.676 0.000) 11.304 3.812 ( -3.265 -4.703 0.000) 5.725 3.812 ( 3.265 -4.703 0.000) 5.725 3.873 ( -8.643 -18.605 0.000) 20.515 3.873 ( 8.643 -18.605 0.000) 20.515 4.194 ( -3.739 -9.157 0.000) 9.891 4.194 ( 3.739 -9.157 0.000) 9.891 4.456 ( -7.796 -0.601 0.000) 7.819 4.456 ( 7.796 -0.601 0.000) 7.819 4.720 ( -5.747 -3.129 0.000) 6.543 4.720 ( 5.747 -3.129 0.000) 6.543 5.432 ( -1.248 -0.836 0.000) 1.502 5.432 ( 1.248 -0.836 0.000) 1.502 5.916 ( -7.985 0.465 0.000) 7.999 5.916 ( 7.985 0.465 0.000) 7.999 6.378 ( -24.717 19.330 0.000) 31.378 6.378 ( 24.717 19.330 0.000) 31.378 6.569 ( -6.908 -2.946 0.000) 7.510 6.569 ( 6.908 -2.946 0.000) 7.510 7.354 ( -17.369 -18.779 0.000) 25.580 7.354 ( 17.369 -18.779 0.000) 25.580 8.014 ( -5.656 7.878 0.000) 9.698 8.014 ( 5.656 7.878 0.000) 9.698 9.407 ( -2.438 6.111 0.000) 6.580 9.407 ( 2.438 6.111 0.000) 6.580 9.991 ( -7.886 -2.594 0.000) 8.302 9.991 ( 7.886 -2.594 0.000) 8.302 10.560 ( -6.494 3.429 0.000) 7.343 10.560 ( 6.494 3.429 0.000) 7.343 10.781 ( -10.233 4.606 0.000) 11.222 10.781 ( 10.233 4.606 0.000) 11.222 11.038 ( -0.391 -0.164 0.000) 0.424 11.038 ( 0.391 -0.164 0.000) 0.424 11.369 ( -14.373 -12.179 0.000) 18.839 11.369 ( 14.373 -12.179 0.000) 18.839 13.647 ( -1.959 7.625 0.000) 7.872 13.647 ( 1.959 7.625 0.000) 7.872 18.102 ( -1.100 0.345 0.000) 1.153 18.102 ( 1.100 0.345 0.000) 1.153 18.587 ( -0.212 -0.298 0.000) 0.365 18.587 ( 0.212 -0.298 0.000) 0.365 20.111 ( -4.151 -4.268 0.000) 5.954 20.111 ( 4.151 -4.268 0.000) 5.954 21.215 ( -0.666 0.561 0.000) 0.871 21.215 ( 0.666 0.561 0.000) 0.871 ======================= Grid point 44 (15/75) ======================= q-point: (-0.50 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 3.327 ( -0.000 -0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.563 ( -0.000 -0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 6.538 ( -0.000 -0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.678 ( -0.000 -0.000 0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 7.076 ( 0.000 0.000 0.000) 0.000 7.076 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 9.470 ( 0.000 0.000 0.000) 0.000 9.470 ( 0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 0.000) 0.000 10.576 ( -0.000 -0.000 0.000) 0.000 10.576 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 11.036 ( 0.000 0.000 0.000) 0.000 11.036 ( 0.000 0.000 0.000) 0.000 11.234 ( 0.000 0.000 0.000) 0.000 11.234 ( 0.000 0.000 0.000) 0.000 13.721 ( 0.000 0.000 0.000) 0.000 13.721 ( 0.000 0.000 0.000) 0.000 18.105 ( 0.000 0.000 0.000) 0.000 18.105 ( 0.000 0.000 0.000) 0.000 18.584 ( 0.000 0.000 0.000) 0.000 18.584 ( 0.000 0.000 0.000) 0.000 20.069 ( 0.000 0.000 0.000) 0.000 20.069 ( 0.000 0.000 0.000) 0.000 21.219 ( 0.000 0.000 0.000) 0.000 21.219 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/75) ======================= q-point: ( 0.00 0.00 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 0.000 31.554) 31.554 0.608 ( 0.000 0.000 31.554) 31.554 1.252 ( 0.000 0.000 63.314) 63.314 2.678 ( -0.000 -0.000 -4.801) 4.801 2.807 ( 0.000 0.000 -1.103) 1.103 2.807 ( 0.000 0.000 -1.103) 1.103 2.823 ( 0.000 0.000 -0.058) 0.058 3.290 ( 0.000 -0.000 -2.432) 2.432 3.290 ( -0.000 0.000 -2.432) 2.432 3.842 ( 0.000 0.000 4.337) 4.337 4.009 ( -0.000 0.000 1.009) 1.009 4.009 ( 0.000 0.000 1.009) 1.009 4.151 ( 0.000 0.000 -9.584) 9.584 4.333 ( 0.000 0.000 12.744) 12.744 4.333 ( -0.000 -0.000 12.744) 12.744 4.371 ( 0.000 0.000 5.057) 5.057 4.902 ( 0.000 0.000 -11.294) 11.294 4.902 ( 0.000 0.000 -11.294) 11.294 5.199 ( 0.000 0.000 7.902) 7.902 5.452 ( 0.000 0.000 9.012) 9.012 5.452 ( 0.000 0.000 9.012) 9.012 5.912 ( 0.000 0.000 8.097) 8.097 5.983 ( -0.000 -0.000 -0.773) 0.773 6.230 ( 0.000 0.000 -3.536) 3.536 6.230 ( 0.000 0.000 -3.536) 3.536 6.707 ( 0.000 0.000 -15.159) 15.159 6.769 ( -0.000 -0.000 -12.507) 12.507 6.769 ( 0.000 0.000 -12.507) 12.507 6.981 ( 0.000 0.000 2.625) 2.625 7.316 ( 0.000 0.000 12.075) 12.075 7.919 ( 0.000 0.000 16.233) 16.233 7.919 ( 0.000 -0.000 16.233) 16.233 8.777 ( 0.000 0.000 -4.157) 4.157 9.347 ( 0.000 -0.000 -7.888) 7.888 9.347 ( 0.000 0.000 -7.888) 7.888 9.384 ( -0.000 -0.000 -5.614) 5.614 9.909 ( -0.000 -0.000 -13.781) 13.781 10.204 ( 0.000 0.000 1.216) 1.216 10.204 ( 0.000 0.000 1.216) 1.216 10.827 ( -0.000 -0.000 -14.960) 14.960 10.923 ( 0.000 0.000 10.255) 10.255 11.533 ( 0.000 0.000 2.763) 2.763 11.989 ( 0.000 0.000 13.183) 13.183 12.430 ( 0.000 0.000 2.961) 2.961 12.801 ( 0.000 0.000 0.285) 0.285 12.801 ( 0.000 -0.000 0.285) 0.285 18.085 ( 0.000 0.000 12.641) 12.641 18.519 ( 0.000 -0.000 -7.586) 7.586 18.519 ( 0.000 0.000 -7.586) 7.586 20.037 ( 0.000 0.000 0.904) 0.904 20.037 ( -0.000 -0.000 0.904) 0.904 20.896 ( -0.000 -0.000 -0.890) 0.890 21.133 ( -0.000 -0.000 -7.808) 7.808 21.164 ( -0.000 -0.000 0.471) 0.471 ======================= Grid point 82 (17/75) ======================= q-point: ( 0.12 0.00 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 23.445 0.000 20.792) 31.337 0.925 ( 23.773 0.000 22.881) 32.996 1.575 ( 31.156 0.000 44.902) 54.652 2.644 ( -3.296 0.000 -4.807) 5.829 2.683 ( -5.275 0.000 0.160) 5.278 2.879 ( 6.890 0.000 -0.924) 6.952 2.973 ( 7.270 0.000 -0.987) 7.337 3.254 ( -12.917 0.000 19.331) 23.249 3.312 ( 2.260 0.000 -2.644) 3.479 3.415 ( 9.934 0.000 -1.689) 10.076 3.949 ( -5.827 0.000 1.192) 5.947 4.062 ( -0.467 0.000 6.207) 6.225 4.204 ( 2.074 0.000 -4.566) 5.015 4.295 ( 0.303 0.000 4.936) 4.945 4.374 ( -0.848 0.000 9.357) 9.395 4.503 ( 0.963 0.000 2.640) 2.810 4.885 ( -0.751 0.000 -8.445) 8.479 5.081 ( -1.685 0.000 -15.143) 15.237 5.175 ( -2.473 0.000 9.490) 9.807 5.515 ( -10.906 0.000 -3.083) 11.333 5.540 ( 5.208 0.000 1.089) 5.321 5.776 ( -5.442 0.000 9.113) 10.614 5.843 ( -2.527 0.000 11.909) 12.174 6.253 ( -0.184 0.000 -3.196) 3.201 6.457 ( 7.167 0.000 -6.757) 9.850 6.701 ( -6.211 0.000 -11.600) 13.158 6.743 ( -6.965 0.000 -1.565) 7.139 6.812 ( 15.455 0.000 -9.393) 18.085 7.249 ( -5.139 0.000 7.056) 8.729 7.725 ( 49.694 0.000 -50.084) 70.554 7.844 ( -6.675 0.000 14.317) 15.797 7.872 ( -4.678 0.000 15.031) 15.742 8.714 ( -6.257 0.000 -3.731) 7.285 9.182 ( -8.578 0.000 -6.471) 10.745 9.369 ( 2.055 0.000 -5.987) 6.330 9.545 ( 8.582 0.000 -6.265) 10.626 9.732 ( -2.318 0.000 3.200) 3.951 10.308 ( 9.514 0.000 -0.105) 9.514 10.645 ( 23.159 0.000 -17.771) 29.192 10.824 ( -1.001 0.000 -13.574) 13.611 10.890 ( -2.562 0.000 8.787) 9.153 11.485 ( -5.725 0.000 4.443) 7.247 11.990 ( 0.232 0.000 13.342) 13.344 12.442 ( 1.874 0.000 -9.277) 9.465 12.801 ( -1.145 0.000 -2.546) 2.792 12.804 ( 0.174 0.000 -0.949) 0.965 18.097 ( 1.322 0.000 13.043) 13.110 18.520 ( 0.124 0.000 -7.547) 7.548 18.520 ( 0.125 0.000 -7.547) 7.548 19.312 ( -45.145 0.000 47.261) 65.358 20.067 ( 3.117 0.000 0.733) 3.202 20.900 ( -3.429 0.000 2.681) 4.352 21.039 ( -3.194 0.000 -0.642) 3.257 21.125 ( -0.724 0.000 -7.652) 7.686 ======================= Grid point 83 (18/75) ======================= q-point: ( 0.25 0.00 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 25.943 0.000 11.474) 28.367 1.379 ( 22.771 0.000 17.232) 28.556 2.281 ( 37.748 0.000 20.860) 43.128 2.552 ( -6.289 0.000 -3.711) 7.302 2.592 ( -4.749 0.000 1.423) 4.958 3.044 ( 9.290 0.000 -1.032) 9.347 3.097 ( 5.720 0.000 2.449) 6.223 3.186 ( 4.038 0.000 8.794) 9.676 3.376 ( 4.322 0.000 -3.295) 5.435 3.704 ( 17.861 0.000 -1.670) 17.939 3.789 ( -10.398 0.000 4.580) 11.362 4.050 ( -0.339 0.000 8.626) 8.633 4.178 ( -1.929 0.000 2.803) 3.403 4.316 ( -3.205 0.000 11.883) 12.307 4.408 ( 5.869 0.000 -3.816) 7.000 4.484 ( -2.106 0.000 3.049) 3.706 4.887 ( -0.349 0.000 -3.049) 3.069 4.952 ( -9.270 0.000 -9.704) 13.420 5.129 ( -0.771 0.000 4.907) 4.967 5.190 ( -16.749 0.000 -0.311) 16.752 5.493 ( -6.574 0.000 5.690) 8.694 5.677 ( -7.603 0.000 11.230) 13.562 5.977 ( 11.520 0.000 2.133) 11.715 6.134 ( -11.744 0.000 1.250) 11.811 6.412 ( -9.349 0.000 -5.351) 10.772 6.582 ( -8.313 0.000 3.501) 9.020 6.606 ( -1.580 0.000 -6.988) 7.164 7.155 ( 4.446 0.000 -3.267) 5.517 7.226 ( 15.070 0.000 -1.567) 15.151 7.657 ( -10.077 0.000 12.799) 16.290 7.751 ( -7.571 0.000 11.381) 13.669 8.419 ( 22.843 0.000 -38.405) 44.685 8.550 ( -10.408 0.000 -2.870) 10.797 9.041 ( -6.120 0.000 -5.733) 8.386 9.457 ( 8.051 0.000 -4.914) 9.433 9.706 ( 8.235 0.000 -7.399) 11.071 9.822 ( 9.205 0.000 0.699) 9.232 10.494 ( 7.757 0.000 -3.388) 8.464 10.726 ( -8.534 0.000 3.184) 9.109 10.909 ( 4.763 0.000 -5.050) 6.942 10.936 ( 8.022 0.000 -5.411) 9.676 11.311 ( -11.162 0.000 6.848) 13.095 12.013 ( 2.676 0.000 12.717) 12.996 12.499 ( 3.134 0.000 -15.039) 15.363 12.737 ( -5.109 0.000 -7.949) 9.449 12.802 ( -0.523 0.000 -4.399) 4.430 18.136 ( 2.655 0.000 14.279) 14.524 18.522 ( -0.119 0.000 -7.109) 7.110 18.524 ( 0.194 0.000 -7.424) 7.427 18.714 ( -19.353 0.000 40.268) 44.677 20.154 ( 5.802 0.000 0.390) 5.815 20.775 ( -7.880 0.000 3.262) 8.529 21.038 ( 0.913 0.000 -4.461) 4.553 21.107 ( -1.105 0.000 -7.218) 7.302 ======================= Grid point 84 (19/75) ======================= q-point: ( 0.38 0.00 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 18.999 0.000 9.352) 21.176 1.836 ( 20.957 0.000 5.765) 21.735 2.402 ( -9.202 0.000 0.155) 9.203 2.468 ( -8.186 0.000 4.439) 9.312 2.899 ( 23.097 0.000 3.840) 23.414 3.189 ( 4.336 0.000 -1.594) 4.620 3.213 ( 7.137 0.000 7.885) 10.636 3.359 ( 12.087 0.000 1.179) 12.145 3.472 ( 4.973 0.000 -4.218) 6.521 3.574 ( -11.138 0.000 7.291) 13.312 4.015 ( 9.841 0.000 1.726) 9.991 4.081 ( 5.802 0.000 12.406) 13.695 4.158 ( -0.238 0.000 5.469) 5.474 4.237 ( -4.474 0.000 12.319) 13.106 4.449 ( -0.403 0.000 0.797) 0.893 4.489 ( 1.707 0.000 -5.923) 6.164 4.803 ( -3.044 0.000 -4.437) 5.381 4.820 ( -4.896 0.000 7.591) 9.033 4.935 ( -9.644 0.000 2.019) 9.853 5.136 ( -2.083 0.000 -2.160) 3.001 5.441 ( 0.639 0.000 2.544) 2.623 5.496 ( -9.738 0.000 7.216) 12.120 5.781 ( -13.650 0.000 5.270) 14.632 6.168 ( -15.146 0.000 -1.784) 15.251 6.244 ( 9.292 0.000 -7.017) 11.644 6.441 ( -5.819 0.000 2.084) 6.181 6.672 ( 8.908 0.000 7.283) 11.507 7.141 ( -5.092 0.000 10.485) 11.656 7.388 ( -2.430 0.000 -4.227) 4.875 7.593 ( -8.473 0.000 5.256) 9.971 7.698 ( 17.118 0.000 0.442) 17.124 8.321 ( -13.294 0.000 -2.247) 13.483 8.707 ( 9.314 0.000 -20.265) 22.303 8.937 ( -4.978 0.000 -6.415) 8.120 9.665 ( 11.965 0.000 -10.055) 15.629 9.845 ( 5.006 0.000 -10.935) 12.026 10.031 ( 11.885 0.000 -0.247) 11.888 10.512 ( -11.070 0.000 -1.829) 11.220 10.604 ( 3.057 0.000 1.971) 3.637 10.935 ( -9.090 0.000 1.236) 9.174 11.037 ( 6.870 0.000 -0.055) 6.871 11.157 ( -2.250 0.000 7.077) 7.426 12.109 ( 7.537 0.000 9.304) 11.974 12.483 ( -6.922 0.000 0.290) 6.929 12.675 ( 0.991 0.000 -20.261) 20.285 12.779 ( -1.947 0.000 -9.536) 9.732 18.200 ( 4.086 0.000 16.519) 17.017 18.439 ( -9.066 0.000 24.923) 26.521 18.527 ( 0.171 0.000 -7.250) 7.252 18.534 ( -0.560 0.000 -4.348) 4.384 20.286 ( 7.717 0.000 0.244) 7.721 20.614 ( -8.692 0.000 1.606) 8.839 21.053 ( 0.720 0.000 -5.135) 5.185 21.085 ( -1.058 0.000 -6.585) 6.669 ======================= Grid point 85 (20/75) ======================= q-point: (-0.50 0.00 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -5.317 0.000 0.069) 5.318 2.066 ( 5.317 0.000 0.069) 5.318 2.292 ( -5.700 0.000 8.375) 10.131 2.292 ( 5.700 0.000 8.375) 10.131 3.171 ( -6.779 0.000 -1.636) 6.974 3.171 ( 6.779 0.000 -1.636) 6.974 3.372 ( -9.181 0.000 8.145) 12.273 3.372 ( 9.181 0.000 8.145) 12.273 3.524 ( -2.204 0.000 -3.635) 4.251 3.524 ( 2.204 0.000 -3.635) 4.251 4.139 ( -6.099 0.000 9.559) 11.339 4.139 ( 6.099 0.000 9.559) 11.339 4.157 ( -0.421 0.000 10.805) 10.813 4.157 ( 0.421 0.000 10.805) 10.813 4.472 ( -1.921 0.000 -5.946) 6.249 4.472 ( 1.921 0.000 -5.946) 6.249 4.798 ( -3.089 0.000 6.607) 7.294 4.798 ( 3.089 0.000 6.607) 7.294 4.960 ( -14.915 0.000 3.530) 15.327 4.960 ( 14.915 0.000 3.530) 15.327 5.377 ( -0.313 0.000 -2.742) 2.760 5.377 ( 0.313 0.000 -2.742) 2.760 5.860 ( -15.177 0.000 5.569) 16.166 5.860 ( 15.177 0.000 5.569) 16.166 6.356 ( -3.820 0.000 -6.292) 7.361 6.356 ( 3.820 0.000 -6.292) 7.361 6.921 ( -14.769 0.000 15.620) 21.497 6.921 ( 14.769 0.000 15.620) 21.497 7.441 ( -6.653 0.000 -2.869) 7.245 7.441 ( 6.653 0.000 -2.869) 7.245 8.036 ( -16.417 0.000 -1.718) 16.506 8.036 ( 16.417 0.000 -1.718) 16.506 8.840 ( -5.418 0.000 -10.447) 11.768 8.840 ( 5.418 0.000 -10.447) 11.768 9.848 ( -5.358 0.000 -13.599) 14.616 9.848 ( 5.358 0.000 -13.599) 14.616 10.271 ( -12.869 0.000 1.291) 12.934 10.271 ( 12.869 0.000 1.291) 12.934 10.726 ( -9.643 0.000 0.632) 9.663 10.726 ( 9.643 0.000 0.632) 9.663 11.130 ( -2.557 0.000 5.566) 6.125 11.130 ( 2.557 0.000 5.566) 6.125 12.294 ( -10.846 0.000 4.661) 11.805 12.294 ( 10.846 0.000 4.661) 11.805 12.728 ( -3.157 0.000 -15.824) 16.136 12.728 ( 3.157 0.000 -15.824) 16.136 18.296 ( -5.963 0.000 20.262) 21.121 18.296 ( 5.963 0.000 20.262) 21.121 18.530 ( -0.109 0.000 -6.914) 6.915 18.530 ( 0.109 0.000 -6.914) 6.915 20.446 ( -8.681 0.000 0.603) 8.702 20.446 ( 8.681 0.000 0.603) 8.702 21.067 ( -0.805 0.000 -5.854) 5.909 21.067 ( 0.805 0.000 -5.854) 5.909 ======================= Grid point 91 (21/75) ======================= q-point: ( 0.12 0.12 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 14.298 14.298 20.061) 28.483 1.156 ( 16.132 16.132 22.469) 32.021 1.882 ( 27.091 27.091 30.585) 49.024 2.606 ( -2.933 -2.933 -4.269) 5.953 2.672 ( -1.746 -1.746 0.532) 2.527 2.909 ( 4.547 4.547 -1.075) 6.520 3.043 ( 4.710 4.710 -1.068) 6.746 3.187 ( -3.938 -3.938 16.999) 17.889 3.410 ( 6.434 6.434 -2.059) 9.330 3.454 ( 8.596 8.596 -2.967) 12.513 3.964 ( -1.352 -1.352 -0.378) 1.948 3.970 ( -4.538 -4.538 7.912) 10.187 4.249 ( 2.432 2.432 -2.755) 4.406 4.323 ( -2.330 -2.330 6.966) 7.707 4.332 ( 0.982 0.982 8.759) 8.868 4.492 ( -1.384 -1.384 2.975) 3.561 4.885 ( -1.291 -1.291 -9.837) 10.005 4.966 ( -3.427 -3.427 -0.567) 4.879 5.350 ( -12.823 -12.823 -2.192) 18.267 5.351 ( -5.606 -5.606 3.421) 8.635 5.430 ( 4.185 4.185 -7.748) 9.749 5.746 ( -6.263 -6.263 14.496) 16.988 5.893 ( 5.157 5.157 10.961) 13.165 6.039 ( -11.475 -11.475 -2.324) 16.394 6.617 ( -3.706 -3.706 -5.676) 7.726 6.680 ( -3.615 -3.615 0.440) 5.131 6.731 ( 10.259 10.259 -1.282) 14.565 6.850 ( 1.487 1.487 -13.483) 13.647 7.234 ( -0.962 -0.962 4.802) 4.991 7.657 ( -10.812 -10.812 14.008) 20.737 7.930 ( -0.226 -0.226 11.896) 11.900 8.063 ( 23.016 23.016 -44.291) 54.965 8.688 ( -1.547 -1.547 -8.425) 8.704 9.107 ( -4.996 -4.996 -6.122) 9.348 9.407 ( 3.215 3.215 -4.676) 6.522 9.659 ( 8.904 8.904 -6.761) 14.292 9.745 ( 3.559 3.559 2.411) 5.581 10.447 ( 9.966 9.966 0.609) 14.107 10.712 ( 5.355 5.355 -18.860) 20.324 10.848 ( -3.671 -3.671 11.120) 12.272 10.859 ( 3.665 3.665 -13.689) 14.638 11.427 ( -6.031 -6.031 5.600) 10.203 11.875 ( -7.506 -7.506 15.829) 19.059 12.586 ( 10.074 10.074 -16.855) 22.069 12.649 ( -7.750 -7.750 0.106) 10.961 12.937 ( 5.614 5.614 -5.594) 9.711 18.110 ( 1.292 1.292 13.432) 13.556 18.517 ( -0.084 -0.084 -7.558) 7.559 18.524 ( 0.169 0.169 -7.461) 7.464 19.021 ( -22.598 -22.598 49.487) 58.909 20.047 ( 0.455 0.455 0.609) 0.886 20.843 ( -5.949 -5.949 3.648) 9.170 21.032 ( 1.015 1.015 -4.261) 4.496 21.147 ( 0.571 0.571 -6.671) 6.720 ======================= Grid point 92 (22/75) ======================= q-point: ( 0.25 0.12 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 26.082 3.709 12.663) 29.230 1.502 ( 19.020 9.735 16.395) 26.932 2.449 ( 28.064 14.606 13.924) 34.566 2.535 ( -4.177 -1.230 -3.365) 5.503 2.620 ( -3.503 2.237 1.722) 4.499 3.039 ( 8.026 1.042 -1.122) 8.171 3.124 ( 3.585 1.764 2.146) 4.535 3.183 ( 4.180 -0.030 9.992) 10.831 3.519 ( 6.313 12.245 -2.712) 14.041 3.738 ( 16.627 4.818 -1.509) 17.377 3.802 ( -9.681 0.982 6.776) 11.857 3.994 ( 1.803 -4.654 5.604) 7.505 4.206 ( -3.127 2.074 5.451) 6.618 4.299 ( -2.623 -2.312 12.928) 13.392 4.406 ( 5.678 0.332 -4.520) 7.265 4.446 ( -3.296 -3.788 4.248) 6.577 4.841 ( -3.973 -4.094 -5.821) 8.150 4.923 ( -1.484 -2.562 -2.204) 3.691 5.075 ( -11.912 -8.264 -0.008) 14.498 5.153 ( -9.403 -1.241 1.308) 9.574 5.471 ( -5.743 -0.691 4.854) 7.551 5.673 ( -11.539 -1.314 11.583) 16.402 5.775 ( 3.050 -18.237 -4.007) 18.920 6.108 ( 7.628 -6.092 7.639) 12.396 6.395 ( -14.034 5.514 0.533) 15.087 6.526 ( -9.926 -3.104 3.407) 10.944 6.716 ( -6.961 4.494 -7.486) 11.166 7.155 ( 20.425 -6.016 -3.934) 21.653 7.230 ( -0.385 5.744 0.559) 5.784 7.460 ( -7.567 -12.848 10.950) 18.499 7.859 ( -6.435 5.170 6.253) 10.356 8.305 ( -0.062 -7.115 -10.221) 12.454 8.745 ( 8.067 13.025 -25.766) 29.977 9.035 ( -2.523 0.110 -5.600) 6.143 9.503 ( 7.496 4.022 -4.116) 9.450 9.812 ( 7.308 9.748 -7.374) 14.241 9.894 ( 10.126 6.587 -1.744) 12.205 10.580 ( 3.062 8.125 -4.473) 9.767 10.707 ( -7.802 -1.906 3.581) 8.793 10.864 ( 8.343 -3.420 -4.877) 10.251 10.956 ( 3.948 0.960 -5.240) 6.631 11.263 ( -9.823 -4.758 6.986) 12.959 11.788 ( -0.925 -15.450 12.950) 20.180 12.479 ( -9.523 -11.870 -0.144) 15.218 12.766 ( 7.688 14.633 -18.807) 25.039 13.008 ( 1.776 11.320 -8.480) 14.255 18.147 ( 2.566 1.173 14.629) 14.899 18.517 ( -0.054 -0.287 -7.308) 7.314 18.525 ( -0.227 -0.095 -6.634) 6.638 18.654 ( -14.231 -5.557 37.344) 40.348 20.102 ( 4.813 -3.734 0.366) 6.103 20.703 ( -8.073 -6.596 2.181) 10.651 21.059 ( 1.333 1.952 -4.749) 5.305 21.141 ( -0.912 2.291 -6.392) 6.851 ======================= Grid point 93 (23/75) ======================= q-point: ( 0.38 0.12 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 19.817 4.754 7.614) 21.755 1.869 ( 19.864 4.131 7.151) 21.512 2.406 ( -7.838 0.441 -0.002) 7.851 2.513 ( -7.695 4.422 4.380) 9.897 2.929 ( 18.814 3.098 0.761) 19.082 3.183 ( 4.337 -0.491 -2.214) 4.894 3.210 ( 6.943 -0.068 4.441) 8.242 3.316 ( 9.114 -1.018 7.024) 11.551 3.571 ( -8.064 3.226 3.969) 9.549 3.638 ( -1.246 8.691 1.276) 8.872 3.988 ( 6.552 -2.557 2.630) 7.509 4.066 ( 6.055 -1.677 11.400) 13.017 4.181 ( -0.787 1.678 3.434) 3.902 4.225 ( -4.615 -0.955 14.990) 15.713 4.389 ( -0.129 -5.312 2.098) 5.713 4.491 ( 1.923 -0.002 -6.411) 6.693 4.785 ( 1.096 -2.694 -1.728) 3.383 4.847 ( -5.932 1.002 4.810) 7.703 4.920 ( -5.253 -0.680 2.553) 5.880 5.051 ( -2.292 -5.836 -0.445) 6.285 5.334 ( -8.409 -11.484 2.896) 14.526 5.492 ( 0.443 -0.785 7.131) 7.188 5.856 ( -2.025 -8.685 -3.528) 9.590 5.943 ( -17.227 4.311 2.802) 17.978 6.322 ( -2.945 -8.471 8.827) 12.584 6.410 ( 1.113 5.220 -0.905) 5.413 6.622 ( 1.944 -4.699 3.568) 6.213 7.096 ( -12.220 -6.148 11.324) 17.759 7.399 ( 5.736 4.681 -5.821) 9.418 7.588 ( 16.879 -7.759 -1.386) 18.629 7.711 ( -7.424 7.015 0.981) 10.261 8.179 ( -10.586 -10.713 -1.496) 15.135 8.888 ( 5.389 13.204 -18.523) 23.377 8.998 ( -1.674 5.425 -6.284) 8.469 9.698 ( 11.761 2.808 -8.549) 14.808 9.926 ( 3.284 7.584 -11.809) 14.414 10.099 ( 10.927 6.683 -2.107) 12.980 10.518 ( -10.650 0.674 1.662) 10.800 10.611 ( 1.568 0.840 -1.903) 2.605 10.903 ( -9.678 -3.346 0.941) 10.283 11.036 ( 7.498 0.130 0.225) 7.503 11.149 ( -1.007 -0.794 6.782) 6.902 11.847 ( 7.073 -19.163 7.169) 21.648 12.274 ( -11.729 -16.144 0.007) 19.955 12.888 ( 5.202 17.343 -16.622) 24.579 13.012 ( -1.117 15.229 -10.575) 18.574 18.209 ( 3.889 0.893 16.782) 17.250 18.428 ( -8.049 -1.061 24.961) 26.249 18.522 ( 0.190 -0.443 -7.000) 7.016 18.532 ( -0.494 -0.170 -5.312) 5.337 20.220 ( 7.221 -5.715 0.231) 9.212 20.540 ( -8.715 -6.881 1.064) 11.155 21.080 ( 0.957 2.347 -5.068) 5.667 21.120 ( -1.183 2.707 -6.020) 6.706 ======================= Grid point 94 (24/75) ======================= q-point: (-0.50 0.12 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -5.180 3.515 -0.284) 6.267 2.101 ( 5.180 3.515 -0.284) 6.267 2.332 ( -7.480 4.100 8.324) 11.918 2.332 ( 7.480 4.100 8.324) 11.918 3.167 ( -6.248 -0.270 -2.627) 6.783 3.167 ( 6.248 -0.270 -2.627) 6.783 3.367 ( -8.551 -0.285 5.739) 10.302 3.367 ( 8.551 -0.285 5.739) 10.302 3.539 ( -9.590 1.453 1.597) 9.830 3.539 ( 9.590 1.453 1.597) 9.830 4.089 ( -5.379 -3.460 8.810) 10.887 4.089 ( 5.379 -3.460 8.810) 10.887 4.168 ( -3.538 -0.051 11.551) 12.080 4.168 ( 3.538 -0.051 11.551) 12.080 4.452 ( -4.858 -1.781 -5.513) 7.561 4.452 ( 4.858 -1.781 -5.513) 7.561 4.804 ( -1.722 0.264 5.565) 5.831 4.804 ( 1.722 0.264 5.565) 5.831 4.935 ( -8.163 -7.159 4.021) 11.579 4.935 ( 8.163 -7.159 4.021) 11.579 5.402 ( -13.606 5.468 -4.049) 15.213 5.402 ( 13.606 5.468 -4.049) 15.213 5.771 ( -6.948 -6.728 6.664) 11.745 5.771 ( 6.948 -6.728 6.664) 11.745 6.342 ( -4.937 -2.007 -0.775) 5.386 6.342 ( 4.937 -2.007 -0.775) 5.386 6.829 ( -14.471 -7.585 12.061) 20.308 6.829 ( 14.471 -7.585 12.061) 20.308 7.534 ( -8.093 8.663 -4.596) 12.715 7.534 ( 8.093 8.663 -4.596) 12.715 7.928 ( -15.258 -9.773 -1.142) 18.156 7.928 ( 15.258 -9.773 -1.142) 18.156 8.959 ( -2.534 9.992 -9.975) 14.344 8.959 ( 2.534 9.992 -9.975) 14.344 9.895 ( -6.915 3.918 -13.226) 15.430 9.895 ( 6.915 3.918 -13.226) 15.430 10.308 ( -10.799 4.229 0.679) 11.618 10.308 ( 10.799 4.229 0.679) 11.618 10.704 ( -8.523 -2.107 0.123) 8.780 10.704 ( 8.523 -2.107 0.123) 8.780 11.130 ( -2.367 -0.006 5.620) 6.098 11.130 ( 2.367 -0.006 5.620) 6.098 12.040 ( -11.954 -18.637 1.939) 22.227 12.040 ( 11.954 -18.637 1.939) 22.227 12.970 ( -3.245 17.262 -13.388) 22.085 12.970 ( 3.245 17.262 -13.388) 22.085 18.299 ( -5.531 0.299 20.317) 21.059 18.299 ( 5.531 0.299 20.317) 21.059 18.527 ( -0.254 -0.331 -6.970) 6.982 18.527 ( 0.254 -0.331 -6.970) 6.982 20.373 ( -8.457 -6.642 0.429) 10.763 20.373 ( 8.457 -6.642 0.429) 10.763 21.099 ( -1.004 2.613 -5.541) 6.209 21.099 ( 1.004 2.613 -5.541) 6.209 ======================= Grid point 101 (25/75) ======================= q-point: ( 0.25 0.25 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 17.625 17.625 11.761) 27.560 1.735 ( 13.637 13.637 11.806) 22.612 2.491 ( -3.052 -3.052 -3.050) 5.286 2.657 ( 0.936 0.936 2.509) 2.837 2.757 ( 15.169 15.169 3.498) 21.736 3.091 ( 4.046 4.046 -2.467) 6.231 3.165 ( 2.099 2.099 -0.021) 2.968 3.213 ( 4.241 4.241 14.995) 16.150 3.725 ( 8.126 8.126 -0.850) 11.523 3.792 ( -3.784 -3.784 13.368) 14.399 3.904 ( 7.874 7.874 -1.912) 11.298 3.918 ( -0.869 -0.869 1.373) 1.843 4.226 ( -0.988 -0.988 9.208) 9.313 4.245 ( -0.796 -0.796 9.664) 9.729 4.342 ( -6.367 -6.367 9.248) 12.907 4.438 ( 2.580 2.580 -5.168) 6.326 4.717 ( -9.139 -9.139 -3.876) 13.493 4.887 ( -0.852 -0.852 -0.605) 1.349 4.989 ( 2.526 2.526 -2.876) 4.586 5.045 ( -8.525 -8.525 7.778) 14.347 5.307 ( -21.580 -21.580 2.352) 30.609 5.551 ( 0.054 0.054 -6.951) 6.951 5.610 ( -4.048 -4.048 14.824) 15.891 6.057 ( 1.988 1.988 13.459) 13.749 6.387 ( -7.662 -7.662 -2.652) 11.155 6.458 ( -2.869 -2.869 5.586) 6.903 6.823 ( -1.923 -1.923 -4.244) 5.041 7.046 ( 2.490 2.490 -0.287) 3.532 7.206 ( -9.758 -9.758 9.355) 16.672 7.393 ( 8.146 8.146 -3.934) 12.174 7.914 ( 0.103 0.103 -1.037) 1.047 8.154 ( -8.854 -8.854 -1.174) 12.577 8.972 ( 9.976 9.976 -24.291) 28.091 9.061 ( 2.470 2.470 -5.709) 6.693 9.602 ( 6.450 6.450 -3.667) 9.831 10.010 ( 7.741 7.741 -10.879) 15.434 10.044 ( 9.809 9.809 -3.132) 14.221 10.636 ( -3.751 -3.751 12.854) 13.905 10.708 ( -1.963 -1.963 -21.470) 21.649 10.870 ( 8.688 8.688 2.955) 12.638 10.948 ( -2.940 -2.940 -3.133) 5.206 11.157 ( -4.627 -4.627 6.517) 9.235 11.549 ( -8.206 -8.206 14.513) 18.582 12.228 ( -13.575 -13.575 -0.122) 19.199 13.026 ( 11.250 11.250 -16.552) 22.958 13.189 ( 7.114 7.114 -12.408) 15.975 18.180 ( 2.263 2.263 15.694) 16.017 18.504 ( -3.785 -3.785 13.695) 14.704 18.513 ( -0.144 -0.144 -7.550) 7.553 18.547 ( -3.117 -3.117 11.066) 11.911 20.065 ( 0.376 0.376 0.176) 0.560 20.552 ( -8.601 -8.601 1.105) 12.214 21.097 ( 1.760 1.760 -4.743) 5.356 21.168 ( 0.394 0.394 -5.844) 5.871 ======================= Grid point 102 (26/75) ======================= q-point: ( 0.38 0.25 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 20.681 10.172 6.911) 24.061 1.999 ( 13.731 8.382 5.462) 16.989 2.413 ( -4.623 0.159 0.112) 4.627 2.621 ( -5.354 6.060 4.091) 9.062 3.010 ( 10.901 4.779 -3.216) 12.329 3.183 ( 3.835 1.036 -4.208) 5.787 3.215 ( 4.533 0.632 1.210) 4.734 3.339 ( 7.620 3.272 14.618) 16.807 3.642 ( -9.590 4.917 11.425) 15.706 3.783 ( -6.534 4.507 0.261) 7.942 3.917 ( 1.708 -4.920 3.359) 6.198 4.011 ( 7.112 -4.014 8.799) 12.005 4.177 ( -7.830 -1.930 10.091) 12.918 4.224 ( -1.434 0.400 9.925) 10.036 4.295 ( 4.130 -3.206 3.593) 6.344 4.485 ( 0.714 -0.528 -6.493) 6.553 4.569 ( -3.612 -18.430 2.406) 18.934 4.819 ( -9.269 -6.896 0.586) 11.568 4.876 ( -7.815 -3.563 8.528) 12.104 4.914 ( -12.275 -16.511 4.686) 21.101 5.241 ( 19.224 13.520 -4.684) 23.964 5.483 ( -1.620 0.497 5.696) 5.943 5.636 ( 1.878 -8.476 3.369) 9.313 6.099 ( -4.898 2.162 5.379) 7.590 6.183 ( -5.960 -2.806 8.974) 11.132 6.494 ( 6.847 -0.181 4.830) 8.381 6.577 ( -16.391 6.926 0.371) 17.798 6.936 ( -12.333 -9.353 6.495) 16.786 7.364 ( 17.593 -13.754 -0.032) 22.332 7.564 ( 9.117 10.247 -6.466) 15.163 7.861 ( -5.281 6.862 -6.162) 10.627 7.957 ( -11.696 -12.295 0.495) 16.976 9.113 ( 4.152 8.927 -14.300) 17.361 9.117 ( 3.219 7.162 -8.791) 11.787 9.759 ( 9.785 3.628 -5.491) 11.793 10.071 ( -1.584 5.299 -12.245) 13.436 10.248 ( 10.267 7.336 -5.187) 13.644 10.552 ( -4.920 3.463 8.034) 10.037 10.636 ( -2.475 1.032 -12.216) 12.507 10.817 ( -9.082 -4.651 1.181) 10.272 11.058 ( 7.068 2.721 1.811) 7.787 11.129 ( 0.827 -1.127 5.715) 5.884 11.500 ( 3.976 -15.770 9.646) 18.909 11.959 ( -14.318 -16.063 0.133) 21.519 13.195 ( 6.436 13.525 -15.082) 21.256 13.278 ( 2.186 11.601 -13.940) 18.267 18.234 ( 3.269 1.632 17.565) 17.941 18.400 ( -5.404 -1.853 24.446) 25.105 18.513 ( 0.151 -0.434 -7.378) 7.392 18.526 ( -0.487 -0.442 -6.325) 6.359 20.115 ( 4.568 -4.277 0.152) 6.259 20.384 ( -8.550 -8.571 0.571) 12.120 21.125 ( 1.181 1.980 -4.834) 5.356 21.163 ( -0.737 1.441 -5.439) 5.675 ======================= Grid point 103 (27/75) ======================= q-point: (-0.50 0.25 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -5.110 5.016 -1.341) 7.284 2.189 ( 5.110 5.016 -1.341) 7.284 2.444 ( -11.426 7.319 8.174) 15.841 2.444 ( 11.426 7.319 8.174) 15.841 3.169 ( -4.949 0.759 -3.774) 6.270 3.169 ( 4.949 0.759 -3.774) 6.270 3.364 ( -8.460 0.057 3.117) 9.016 3.364 ( 8.460 0.057 3.117) 9.016 3.587 ( -8.607 3.846 9.740) 13.555 3.587 ( 8.607 3.846 9.740) 13.555 4.017 ( -7.143 -4.397 9.027) 12.323 4.017 ( 7.143 -4.397 9.027) 12.323 4.151 ( -5.752 -1.833 11.225) 12.746 4.151 ( 5.752 -1.833 11.225) 12.746 4.419 ( -6.821 -1.231 -3.831) 7.920 4.419 ( 6.821 -1.231 -3.831) 7.920 4.607 ( -7.715 -21.934 3.996) 23.592 4.607 ( 7.715 -21.933 3.996) 23.592 4.811 ( -2.775 -2.359 5.173) 6.327 4.811 ( 2.775 -2.359 5.173) 6.327 5.496 ( -0.902 -0.757 -0.926) 1.498 5.496 ( 0.902 -0.757 -0.926) 1.498 5.784 ( -18.280 11.388 4.103) 21.925 5.784 ( 18.280 11.388 4.103) 21.925 6.294 ( -11.221 -1.235 7.691) 13.660 6.294 ( 11.221 -1.235 7.691) 13.660 6.694 ( -12.226 -5.730 5.588) 14.613 6.694 ( 12.226 -5.730 5.588) 14.613 7.685 ( -14.428 -11.649 -1.291) 18.589 7.685 ( 14.428 -11.649 -1.291) 18.589 7.737 ( -8.380 7.830 -6.390) 13.129 7.737 ( 8.380 7.830 -6.390) 13.129 9.151 ( -0.377 9.074 -9.952) 13.473 9.151 ( 0.377 9.074 -9.952) 13.473 9.954 ( -9.373 1.730 -9.037) 13.135 9.954 ( 9.373 1.730 -9.037) 13.135 10.428 ( -8.109 6.522 -4.919) 11.510 10.428 ( 8.109 6.522 -4.919) 11.510 10.665 ( -5.426 -0.532 0.789) 5.508 10.665 ( 5.426 -0.532 0.789) 5.508 11.130 ( -1.504 -0.091 5.735) 5.929 11.130 ( 1.504 -0.091 5.735) 5.929 11.686 ( -13.344 -17.242 2.241) 21.917 11.686 ( 13.344 -17.242 2.241) 21.917 13.278 ( -2.157 13.775 -14.432) 20.067 13.278 ( 2.157 13.775 -14.432) 20.067 18.306 ( -4.283 0.437 20.483) 20.930 18.306 ( 4.283 0.437 20.483) 20.930 18.518 ( -0.361 -0.508 -7.166) 7.193 18.518 ( 0.361 -0.508 -7.166) 7.193 20.231 ( -7.201 -7.253 0.290) 10.224 20.231 ( 7.201 -7.253 0.290) 10.224 21.145 ( -0.991 1.905 -5.086) 5.520 21.145 ( 0.991 1.905 -5.086) 5.520 ======================= Grid point 111 (28/75) ======================= q-point: ( 0.38 0.38 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 7.650 7.650 1.108) 10.876 2.217 ( 12.123 12.123 2.353) 17.306 2.422 ( 2.558 2.558 4.638) 5.882 2.699 ( 0.514 0.514 4.359) 4.419 3.104 ( 5.307 5.307 -3.881) 8.449 3.232 ( 2.995 2.995 -7.565) 8.670 3.237 ( 2.240 2.240 2.564) 4.076 3.431 ( 5.030 5.030 16.235) 17.725 3.720 ( -1.518 -1.518 10.750) 10.962 3.775 ( -4.166 -4.166 9.521) 11.197 3.833 ( -1.217 -1.217 3.656) 4.041 3.921 ( -3.401 -3.401 7.853) 9.209 4.121 ( -5.278 -5.278 15.810) 17.483 4.209 ( -2.377 -2.377 5.261) 6.243 4.226 ( -10.649 -10.649 10.668) 18.456 4.313 ( 3.752 3.752 1.801) 5.603 4.415 ( -15.695 -15.695 3.229) 22.430 4.503 ( -4.734 -4.734 -3.066) 7.363 4.785 ( -5.057 -5.057 7.789) 10.575 4.793 ( -4.325 -4.325 -3.234) 6.919 5.436 ( 1.965 1.965 -0.806) 2.893 5.512 ( -1.714 -1.714 7.615) 7.991 5.696 ( 18.769 18.769 1.361) 26.578 6.115 ( -5.537 -5.537 4.710) 9.138 6.131 ( 5.399 5.399 12.364) 14.532 6.498 ( 2.435 2.435 2.585) 4.306 6.740 ( -2.038 -2.038 0.571) 2.938 6.743 ( -9.198 -9.198 2.525) 13.251 7.159 ( -0.012 -0.012 4.481) 4.481 7.691 ( -15.016 -15.016 1.551) 21.292 7.762 ( 9.498 9.498 -9.105) 16.227 7.949 ( 1.272 1.272 -10.022) 10.182 9.232 ( 5.160 5.160 -8.540) 11.233 9.255 ( 4.889 4.889 -13.363) 15.045 9.845 ( 5.425 5.425 -3.507) 8.436 10.081 ( -3.827 -3.827 -6.879) 8.753 10.362 ( 4.955 4.955 -8.602) 11.095 10.583 ( -5.651 -5.651 -15.625) 17.550 10.661 ( 6.056 6.056 9.642) 12.897 10.780 ( 0.412 0.412 -1.876) 1.964 11.106 ( -0.421 -0.421 4.281) 4.322 11.156 ( 5.356 5.356 2.545) 7.990 11.269 ( -6.364 -6.364 10.873) 14.114 11.661 ( -14.768 -14.768 0.660) 20.895 13.398 ( 7.485 7.485 -15.076) 18.422 13.443 ( 5.333 5.333 -15.670) 17.391 18.270 ( 2.133 2.133 18.883) 19.122 18.359 ( -2.274 -2.274 22.844) 23.069 18.507 ( -0.121 -0.121 -7.626) 7.627 18.517 ( -0.499 -0.499 -7.058) 7.093 20.073 ( 0.091 0.091 0.153) 0.200 20.229 ( -7.227 -7.227 0.390) 10.227 21.154 ( 1.088 1.088 -4.699) 4.945 21.176 ( 0.041 0.041 -5.023) 5.023 ======================= Grid point 112 (29/75) ======================= q-point: (-0.50 0.38 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -3.752 3.232 -2.608) 5.597 2.272 ( 3.752 3.232 -2.608) 5.597 2.600 ( -10.697 8.012 7.674) 15.411 2.600 ( 10.697 8.012 7.674) 15.411 3.207 ( -4.252 3.621 -4.076) 6.914 3.207 ( 4.252 3.621 -4.076) 6.914 3.374 ( -9.948 0.710 2.858) 10.374 3.374 ( 9.948 0.710 2.858) 10.374 3.689 ( -4.097 6.522 14.074) 16.044 3.689 ( 4.097 6.522 14.074) 16.044 3.889 ( -5.704 -9.756 9.876) 15.008 3.889 ( 5.704 -9.756 9.876) 15.008 4.063 ( -6.391 -9.704 14.906) 18.900 4.063 ( 6.391 -9.704 14.906) 18.900 4.214 ( -3.303 -11.913 4.737) 13.239 4.214 ( 3.303 -11.913 4.737) 13.239 4.430 ( -6.052 1.696 -1.772) 6.530 4.430 ( 6.052 1.696 -1.772) 6.530 4.733 ( -1.120 -4.996 1.023) 5.221 4.733 ( 1.120 -4.996 1.023) 5.221 5.473 ( -2.231 -0.177 4.412) 4.947 5.473 ( 2.231 -0.177 4.412) 4.947 5.978 ( -9.102 4.376 5.433) 11.468 5.978 ( 9.102 4.376 5.433) 11.468 6.389 ( -18.897 11.185 2.508) 22.102 6.389 ( 18.897 11.185 2.508) 22.102 6.622 ( -6.248 -0.768 4.162) 7.546 6.622 ( 6.248 -0.768 4.162) 7.546 7.382 ( -16.407 -16.847 2.802) 23.683 7.382 ( 16.407 -16.847 2.802) 23.683 7.908 ( -5.239 6.901 -10.764) 13.818 7.908 ( 5.239 6.901 -10.764) 13.818 9.295 ( -0.843 5.545 -10.750) 12.125 9.295 ( 0.843 5.545 -10.750) 12.125 9.967 ( -6.902 0.006 -3.508) 7.742 9.967 ( 6.902 0.006 -3.508) 7.742 10.462 ( -5.839 -2.120 -11.674) 13.224 10.462 ( 5.839 -2.120 -11.674) 13.224 10.761 ( -3.320 9.120 3.010) 10.161 10.761 ( 3.320 9.120 3.010) 10.161 11.123 ( -2.787 -0.883 5.590) 6.309 11.123 ( 2.787 -0.883 5.590) 6.309 11.395 ( -12.538 -12.371 2.392) 17.775 11.395 ( 12.538 -12.371 2.392) 17.775 13.482 ( -1.199 7.246 -15.652) 17.290 13.482 ( 1.199 7.246 -15.652) 17.290 18.314 ( -2.356 0.327 20.736) 20.872 18.314 ( 2.356 0.327 20.736) 20.872 18.509 ( -0.274 -0.396 -7.492) 7.507 18.509 ( 0.274 -0.396 -7.492) 7.507 20.116 ( -4.212 -4.248 0.267) 5.988 20.116 ( 4.212 -4.248 0.267) 5.988 21.170 ( -0.582 0.688 -4.760) 4.845 21.170 ( 0.582 0.688 -4.760) 4.845 ======================= Grid point 125 (30/75) ======================= q-point: (-0.50 -0.50 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -0.000 -0.000 -3.132) 3.132 2.304 ( -0.000 -0.000 -3.132) 3.132 2.692 ( -0.000 -0.000 6.800) 6.800 2.692 ( 0.000 0.000 6.800) 6.800 3.283 ( -0.000 -0.000 -7.323) 7.323 3.283 ( 0.000 0.000 -7.323) 7.323 3.371 ( 0.000 0.000 4.688) 4.688 3.371 ( 0.000 0.000 4.688) 4.688 3.724 ( 0.000 0.000 12.834) 12.834 3.724 ( 0.000 0.000 12.834) 12.834 3.805 ( -0.000 -0.000 21.152) 21.152 3.805 ( 0.000 0.000 21.152) 21.152 3.901 ( -0.000 -0.000 9.881) 9.881 3.901 ( 0.000 0.000 9.881) 9.881 4.133 ( -0.000 -0.000 5.049) 5.049 4.133 ( 0.000 0.000 5.049) 5.049 4.458 ( 0.000 0.000 0.680) 0.680 4.458 ( 0.000 0.000 0.680) 0.680 4.671 ( 0.000 0.000 -1.392) 1.392 4.671 ( 0.000 0.000 -1.392) 1.392 5.476 ( 0.000 0.000 4.898) 4.898 5.476 ( 0.000 0.000 4.898) 4.898 6.003 ( 0.000 0.000 9.542) 9.542 6.003 ( 0.000 0.000 9.542) 9.542 6.503 ( -0.000 -0.000 -3.349) 3.349 6.503 ( 0.000 0.000 -3.349) 3.349 6.696 ( -0.000 -0.000 1.855) 1.855 6.696 ( -0.000 -0.000 1.855) 1.855 7.151 ( 0.000 0.000 7.012) 7.012 7.151 ( 0.000 0.000 7.012) 7.012 7.978 ( 0.000 0.000 -11.908) 11.908 7.978 ( 0.000 0.000 -11.908) 11.908 9.351 ( 0.000 0.000 -11.251) 11.251 9.351 ( 0.000 0.000 -11.251) 11.251 9.966 ( 0.000 0.000 -1.053) 1.053 9.966 ( 0.000 0.000 -1.053) 1.053 10.431 ( -0.000 -0.000 -12.910) 12.910 10.431 ( 0.000 0.000 -12.910) 12.910 10.889 ( 0.000 0.000 3.587) 3.587 10.889 ( 0.000 0.000 3.587) 3.587 11.095 ( -0.000 -0.000 4.126) 4.126 11.095 ( 0.000 0.000 4.126) 4.126 11.261 ( -0.000 -0.000 2.710) 2.710 11.261 ( 0.000 0.000 2.710) 2.710 13.552 ( 0.000 0.000 -16.101) 16.101 13.552 ( 0.000 0.000 -16.101) 16.101 18.318 ( 0.000 0.000 20.885) 20.885 18.318 ( 0.000 0.000 20.885) 20.885 18.505 ( 0.000 0.000 -7.683) 7.683 18.505 ( 0.000 0.000 -7.683) 7.683 20.075 ( 0.000 0.000 0.272) 0.272 20.075 ( 0.000 0.000 0.272) 0.272 21.175 ( 0.000 0.000 -4.639) 4.639 21.175 ( 0.000 0.000 -4.639) 4.639 ======================= Grid point 162 (31/75) ======================= q-point: ( 0.00 0.00 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 0.000 29.901) 29.901 1.196 ( 0.000 0.000 29.901) 29.901 2.348 ( -0.000 -0.000 49.132) 49.132 2.558 ( 0.000 0.000 -7.253) 7.253 2.773 ( 0.000 0.000 -2.449) 2.449 2.773 ( -0.000 -0.000 -2.449) 2.449 2.822 ( 0.000 0.000 -0.084) 0.084 3.218 ( -0.000 -0.000 -5.429) 5.429 3.218 ( 0.000 0.000 -5.429) 5.429 3.935 ( 0.000 0.000 -11.959) 11.959 4.006 ( -0.000 -0.000 14.661) 14.661 4.033 ( 0.000 0.000 1.681) 1.681 4.033 ( 0.000 0.000 1.681) 1.681 4.477 ( -0.000 -0.000 5.385) 5.385 4.602 ( 0.000 0.000 4.903) 4.903 4.602 ( 0.000 0.000 4.903) 4.903 4.753 ( 0.000 0.000 5.594) 5.594 4.753 ( 0.000 -0.000 5.594) 5.594 5.410 ( -0.000 -0.000 13.406) 13.406 5.518 ( 0.000 0.000 -4.314) 4.314 5.518 ( 0.000 0.000 -4.314) 4.314 5.962 ( -0.000 -0.000 -1.507) 1.507 6.088 ( -0.000 -0.000 9.326) 9.326 6.232 ( 0.000 0.000 6.860) 6.860 6.232 ( 0.000 0.000 6.860) 6.860 6.421 ( 0.000 0.000 -14.192) 14.192 6.547 ( 0.000 0.000 -10.427) 10.427 6.547 ( 0.000 0.000 -10.427) 10.427 7.021 ( 0.000 0.000 0.533) 0.533 7.524 ( 0.000 0.000 9.396) 9.396 8.229 ( 0.000 0.000 14.352) 14.352 8.229 ( 0.000 0.000 14.352) 14.352 8.676 ( 0.000 0.000 -5.836) 5.836 9.126 ( 0.000 0.000 -14.694) 14.694 9.126 ( 0.000 0.000 -14.694) 14.694 9.259 ( 0.000 0.000 -6.747) 6.747 9.578 ( 0.000 0.000 -19.335) 19.335 10.242 ( 0.000 0.000 2.656) 2.656 10.242 ( 0.000 0.000 2.656) 2.656 10.502 ( 0.000 0.000 -17.885) 17.885 11.165 ( -0.000 -0.000 13.878) 13.878 11.575 ( 0.000 0.000 1.186) 1.186 12.263 ( 0.000 0.000 14.305) 14.305 12.512 ( 0.000 0.000 5.322) 5.322 12.810 ( 0.000 0.000 0.673) 0.673 12.810 ( 0.000 0.000 0.673) 0.673 18.338 ( 0.000 0.000 -10.529) 10.529 18.338 ( -0.000 0.000 -10.529) 10.529 18.426 ( 0.000 0.000 22.521) 22.521 20.050 ( -0.000 -0.000 0.311) 0.311 20.050 ( 0.000 0.000 0.311) 0.311 20.874 ( 0.000 0.000 -1.287) 1.287 20.913 ( 0.000 0.000 -15.136) 15.136 21.175 ( 0.000 0.000 0.643) 0.643 ======================= Grid point 163 (32/75) ======================= q-point: ( 0.12 0.00 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 13.657 0.000 25.601) 29.016 1.391 ( 17.389 0.000 25.407) 30.787 2.417 ( 7.325 0.000 35.578) 36.324 2.532 ( -2.374 0.000 -6.376) 6.804 2.699 ( -2.418 0.000 2.866) 3.750 2.844 ( 6.763 0.000 -2.755) 7.303 2.948 ( 7.001 0.000 -1.405) 7.140 3.238 ( 2.064 0.000 -5.287) 5.676 3.336 ( 12.081 0.000 -4.198) 12.790 3.665 ( -13.105 0.000 23.390) 26.811 3.895 ( -2.969 0.000 -7.631) 8.188 4.121 ( 7.110 0.000 -0.700) 7.144 4.131 ( 1.561 0.000 1.973) 2.516 4.429 ( -3.422 0.000 6.794) 7.607 4.631 ( 1.501 0.000 10.444) 10.551 4.713 ( 0.594 0.000 17.614) 17.624 4.750 ( 0.227 0.000 0.822) 0.853 4.791 ( 1.959 0.000 -13.302) 13.445 5.396 ( -2.249 0.000 12.735) 12.932 5.439 ( -11.719 0.000 -5.332) 12.875 5.535 ( 1.905 0.000 -3.955) 4.389 6.038 ( 3.235 0.000 16.901) 17.208 6.040 ( -4.391 0.000 6.990) 8.255 6.246 ( 0.892 0.000 5.976) 6.042 6.295 ( 5.657 0.000 -9.088) 10.705 6.505 ( -3.350 0.000 -8.002) 8.675 6.573 ( 14.329 0.000 -12.609) 19.087 6.693 ( 11.738 0.000 -7.472) 13.915 7.120 ( 12.435 0.000 -12.719) 17.788 7.431 ( -4.975 0.000 6.550) 8.226 8.130 ( -9.543 0.000 12.627) 15.828 8.171 ( -5.924 0.000 14.644) 15.797 8.621 ( -5.509 0.000 -5.517) 7.797 9.009 ( -7.126 0.000 -11.439) 13.478 9.163 ( 3.729 0.000 -14.241) 14.721 9.384 ( 7.874 0.000 -9.744) 12.528 9.600 ( 3.426 0.000 -13.670) 14.093 10.314 ( 5.796 0.000 -0.150) 5.798 10.467 ( 19.661 0.000 -2.793) 19.858 10.503 ( 1.277 0.000 -16.502) 16.552 11.133 ( -3.134 0.000 14.087) 14.431 11.558 ( -2.223 0.000 2.729) 3.520 12.264 ( 0.096 0.000 14.157) 14.158 12.402 ( -9.439 0.000 2.475) 9.758 12.783 ( -2.800 0.000 -1.008) 2.976 12.788 ( -2.846 0.000 0.158) 2.851 18.336 ( -0.083 0.000 -9.906) 9.907 18.340 ( 0.194 0.000 -10.471) 10.473 18.450 ( 2.451 0.000 22.292) 22.426 19.810 ( -21.528 0.000 13.073) 25.186 20.077 ( 2.748 0.000 0.092) 2.750 20.892 ( 1.216 0.000 -3.013) 3.249 20.910 ( -0.264 0.000 -14.816) 14.818 21.060 ( -9.717 0.000 2.346) 9.996 ======================= Grid point 164 (33/75) ======================= q-point: ( 0.25 0.00 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 18.342 0.000 17.653) 25.457 1.744 ( 16.962 0.000 20.088) 26.291 2.476 ( -3.251 0.000 -3.653) 4.890 2.577 ( 4.374 0.000 3.331) 5.498 2.720 ( 7.603 0.000 14.129) 16.045 3.003 ( 8.724 0.000 -3.340) 9.341 3.082 ( 7.867 0.000 -2.280) 8.191 3.296 ( 3.896 0.000 -5.007) 6.344 3.502 ( 1.266 0.000 16.290) 16.339 3.728 ( 20.530 0.000 10.729) 23.165 3.824 ( -4.620 0.000 -2.078) 5.066 4.160 ( 2.127 0.000 2.919) 3.612 4.239 ( 3.438 0.000 2.403) 4.194 4.392 ( 0.137 0.000 4.632) 4.634 4.620 ( -2.672 0.000 17.739) 17.940 4.690 ( -2.801 0.000 15.398) 15.651 4.740 ( -4.569 0.000 -9.122) 10.202 4.808 ( 6.659 0.000 -3.458) 7.504 5.168 ( -13.895 0.000 -1.777) 14.008 5.296 ( -8.197 0.000 10.456) 13.286 5.579 ( 1.940 0.000 1.617) 2.525 5.938 ( -6.260 0.000 -4.343) 7.619 5.941 ( -11.113 0.000 14.375) 18.170 6.204 ( -5.578 0.000 5.286) 7.685 6.342 ( -3.209 0.000 -0.632) 3.271 6.526 ( 7.956 0.000 -0.049) 7.956 6.643 ( -2.711 0.000 2.469) 3.666 7.008 ( 8.744 0.000 -10.334) 13.537 7.225 ( 9.447 0.000 -1.378) 9.547 7.748 ( 24.737 0.000 -25.561) 35.571 7.909 ( -8.196 0.000 8.957) 12.141 8.007 ( -10.886 0.000 14.258) 17.939 8.472 ( -9.849 0.000 -5.100) 11.091 8.893 ( -5.135 0.000 -9.453) 10.758 9.266 ( 6.892 0.000 -14.019) 15.622 9.516 ( 5.600 0.000 -12.014) 13.255 9.721 ( 8.622 0.000 -10.016) 13.216 10.346 ( -2.757 0.000 -13.589) 13.866 10.633 ( 10.980 0.000 -3.791) 11.617 10.856 ( 17.799 0.000 -2.495) 17.973 11.063 ( -3.071 0.000 13.703) 14.043 11.457 ( -8.865 0.000 7.350) 11.516 12.244 ( -4.773 0.000 -8.105) 9.406 12.271 ( 0.869 0.000 13.092) 13.120 12.693 ( -6.770 0.000 -0.012) 6.770 12.701 ( -5.699 0.000 -5.452) 7.887 18.336 ( 0.085 0.000 -9.760) 9.761 18.344 ( 0.167 0.000 -10.368) 10.370 18.518 ( 4.572 0.000 23.279) 23.723 19.372 ( -21.358 0.000 26.623) 34.131 20.156 ( 5.439 0.000 -0.347) 5.450 20.848 ( -9.772 0.000 3.885) 10.516 20.904 ( -0.282 0.000 -13.928) 13.930 20.918 ( -0.615 0.000 -7.769) 7.793 ======================= Grid point 165 (34/75) ======================= q-point: ( 0.38 0.00 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 13.958 0.000 9.739) 17.020 2.007 ( 10.150 0.000 13.189) 16.642 2.418 ( -2.101 0.000 1.926) 2.851 2.552 ( -4.520 0.000 3.754) 5.875 2.943 ( 11.498 0.000 0.306) 11.502 3.131 ( 3.306 0.000 -4.488) 5.574 3.271 ( 11.241 0.000 -0.807) 11.270 3.386 ( 5.034 0.000 -4.362) 6.661 3.543 ( 2.449 0.000 14.075) 14.287 3.716 ( -6.344 0.000 5.813) 8.605 4.124 ( 13.891 0.000 11.933) 18.313 4.247 ( 8.517 0.000 2.407) 8.851 4.262 ( 0.078 0.000 6.998) 6.998 4.398 ( -0.727 0.000 -2.551) 2.652 4.560 ( -2.637 0.000 16.996) 17.199 4.592 ( -4.826 0.000 7.802) 9.174 4.735 ( 5.914 0.000 4.474) 7.416 4.956 ( -7.177 0.000 0.581) 7.201 4.972 ( 5.668 0.000 8.415) 10.146 5.129 ( -4.046 0.000 2.265) 4.637 5.503 ( -14.549 0.000 3.888) 15.059 5.661 ( -16.779 0.000 9.083) 19.079 5.853 ( 2.511 0.000 -1.720) 3.044 6.155 ( 2.036 0.000 1.768) 2.696 6.209 ( -9.093 0.000 6.906) 11.418 6.484 ( -12.164 0.000 1.231) 12.226 6.776 ( 16.468 0.000 2.813) 16.706 7.160 ( 11.009 0.000 -7.880) 13.538 7.434 ( -3.120 0.000 7.653) 8.264 7.703 ( 5.778 0.000 -1.061) 5.875 7.761 ( -14.302 0.000 12.020) 18.683 8.249 ( -13.046 0.000 -5.288) 14.077 8.293 ( 21.458 0.000 -19.690) 29.123 8.787 ( -6.627 0.000 -8.424) 10.718 9.419 ( 8.461 0.000 -15.684) 17.821 9.590 ( 1.635 0.000 -15.385) 15.472 9.911 ( 10.552 0.000 -10.736) 15.054 10.255 ( -6.216 0.000 -16.966) 18.068 10.799 ( 4.837 0.000 9.551) 10.706 11.050 ( -1.180 0.000 8.630) 8.710 11.084 ( 6.318 0.000 6.145) 8.814 11.278 ( -5.352 0.000 5.900) 7.966 12.247 ( 4.424 0.000 -18.466) 18.989 12.304 ( 2.628 0.000 9.178) 9.546 12.545 ( -7.944 0.000 2.345) 8.283 12.568 ( -7.956 0.000 -10.600) 13.254 18.339 ( 0.198 0.000 -10.051) 10.053 18.345 ( -0.023 0.000 -10.308) 10.308 18.628 ( 6.865 0.000 25.322) 26.236 19.024 ( -14.829 0.000 29.219) 32.766 20.285 ( 7.829 0.000 -0.511) 7.845 20.647 ( -10.410 0.000 1.510) 10.519 20.901 ( -0.008 0.000 -12.631) 12.631 20.912 ( -0.398 0.000 -9.352) 9.360 ======================= Grid point 166 (35/75) ======================= q-point: (-0.50 0.00 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.895 0.000 5.826) 5.894 2.124 ( 0.895 0.000 5.826) 5.894 2.443 ( -5.212 0.000 7.172) 8.866 2.443 ( 5.212 0.000 7.172) 8.866 3.110 ( -5.335 0.000 -4.915) 7.254 3.110 ( 5.335 0.000 -4.915) 7.254 3.435 ( -2.614 0.000 -2.429) 3.568 3.435 ( 2.614 0.000 -2.429) 3.568 3.597 ( -4.734 0.000 11.246) 12.202 3.597 ( 4.734 0.000 11.246) 12.202 4.246 ( -2.336 0.000 7.534) 7.888 4.246 ( 2.336 0.000 7.534) 7.888 4.361 ( -2.736 0.000 -4.108) 4.935 4.361 ( 2.736 0.000 -4.108) 4.935 4.541 ( -0.883 0.000 18.643) 18.664 4.541 ( 0.883 0.000 18.643) 18.664 4.914 ( -2.858 0.000 6.659) 7.246 4.914 ( 2.858 0.000 6.659) 7.246 5.051 ( -22.262 0.000 5.475) 22.925 5.051 ( 22.262 0.000 5.475) 22.925 5.348 ( -13.600 0.000 1.438) 13.676 5.348 ( 13.600 0.000 1.438) 13.676 6.011 ( -10.888 0.000 8.504) 13.815 6.011 ( 10.888 0.000 8.504) 13.815 6.266 ( -9.066 0.000 -2.416) 9.383 6.266 ( 9.066 0.000 -2.416) 9.383 7.114 ( -17.123 0.000 0.654) 17.136 7.114 ( 17.123 0.000 0.654) 17.136 7.474 ( -14.481 0.000 9.577) 17.362 7.474 ( 14.481 0.000 9.577) 17.362 7.973 ( -15.528 0.000 -5.223) 16.382 7.973 ( 15.528 0.000 -5.223) 16.382 8.611 ( -12.193 0.000 -11.619) 16.843 8.611 ( 12.193 0.000 -11.619) 16.843 9.559 ( -5.019 0.000 -17.017) 17.741 9.559 ( 5.019 0.000 -17.017) 17.741 10.106 ( -9.254 0.000 -14.379) 17.099 10.106 ( 9.254 0.000 -14.379) 17.099 10.904 ( -7.963 0.000 14.257) 16.330 10.904 ( 7.963 0.000 14.257) 16.330 11.218 ( -4.994 0.000 3.689) 6.209 11.218 ( 4.994 0.000 3.689) 6.209 12.352 ( -1.708 0.000 -12.297) 12.415 12.352 ( 1.708 0.000 -12.297) 12.415 12.436 ( -0.921 0.000 0.345) 0.984 12.436 ( 0.921 0.000 0.345) 0.984 18.343 ( -0.179 0.000 -10.245) 10.247 18.343 ( 0.179 0.000 -10.245) 10.247 18.788 ( -9.979 0.000 27.634) 29.381 18.788 ( 9.979 0.000 27.634) 29.381 20.454 ( -9.559 0.000 0.048) 9.559 20.454 ( 9.559 0.000 0.048) 9.559 20.904 ( -0.346 0.000 -11.071) 11.076 20.904 ( 0.346 0.000 -11.071) 11.076 ======================= Grid point 172 (36/75) ======================= q-point: ( 0.12 0.12 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 9.448 9.448 25.469) 28.761 1.575 ( 13.357 13.357 21.672) 28.748 2.488 ( 7.045 7.045 24.790) 26.717 2.508 ( -2.036 -2.036 -5.399) 6.118 2.681 ( -0.760 -0.760 0.127) 1.083 2.903 ( 5.056 5.056 1.385) 7.283 3.010 ( 4.665 4.665 -2.369) 7.010 3.350 ( 6.975 6.975 -4.233) 10.734 3.391 ( 9.929 9.929 -2.962) 14.350 3.593 ( -3.972 -3.972 26.235) 26.830 3.891 ( -0.857 -0.857 -7.645) 7.740 4.108 ( -0.796 -0.796 5.954) 6.060 4.177 ( 5.113 5.113 -0.584) 7.255 4.433 ( -1.702 -1.702 5.352) 5.869 4.620 ( 0.586 0.586 7.996) 8.038 4.699 ( -0.950 -0.950 17.143) 17.196 4.717 ( -1.733 -1.733 2.590) 3.566 4.851 ( 0.831 0.831 -9.921) 9.991 5.299 ( -12.108 -12.108 -3.328) 17.444 5.415 ( -4.360 -4.360 0.298) 6.173 5.446 ( 1.519 1.519 8.374) 8.645 5.942 ( -8.977 -8.977 4.071) 13.332 6.104 ( -4.494 -4.494 12.529) 14.049 6.148 ( 4.951 4.951 15.487) 16.996 6.481 ( -3.321 -3.321 -8.329) 9.562 6.570 ( 5.266 5.266 -14.168) 16.007 6.637 ( 11.165 11.165 -4.807) 16.505 6.712 ( 4.200 4.200 -1.875) 6.228 7.336 ( 21.634 21.634 -25.865) 40.063 7.336 ( -6.705 -6.705 5.415) 10.919 7.974 ( -10.775 -10.775 13.202) 20.161 8.175 ( -3.703 -3.703 12.525) 13.575 8.569 ( -5.171 -5.171 -5.617) 9.221 8.940 ( -4.309 -4.309 -11.112) 12.673 9.215 ( 4.335 4.335 -13.884) 15.177 9.485 ( 7.779 7.779 -10.816) 15.428 9.642 ( 4.594 4.594 -11.386) 13.110 10.406 ( -0.559 -0.559 -14.972) 14.993 10.481 ( 10.233 10.233 2.749) 14.730 10.605 ( 9.675 9.675 -9.757) 16.805 11.101 ( -3.071 -3.071 14.328) 14.972 11.530 ( -3.293 -3.293 4.372) 6.388 12.158 ( -9.106 -9.106 12.627) 18.036 12.439 ( 3.017 3.017 0.134) 4.268 12.653 ( -7.964 -7.964 0.381) 11.269 12.865 ( 2.320 2.320 -2.992) 4.441 18.337 ( -0.056 -0.056 -10.489) 10.489 18.339 ( 0.072 0.072 -9.631) 9.632 18.473 ( 2.312 2.312 22.472) 22.709 19.662 ( -15.279 -15.279 20.779) 29.978 20.053 ( 0.125 0.125 -0.146) 0.230 20.865 ( -4.726 -4.726 -7.541) 10.076 20.912 ( 1.369 1.369 -5.900) 6.209 21.019 ( -2.944 -2.944 -3.002) 5.133 ======================= Grid point 173 (37/75) ======================= q-point: ( 0.25 0.12 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 18.708 4.282 19.356) 27.257 1.835 ( 12.708 7.290 17.644) 22.933 2.464 ( -2.441 -0.984 -2.959) 3.960 2.630 ( 2.923 4.953 1.828) 6.035 2.709 ( 7.191 0.144 7.004) 10.039 3.011 ( 5.906 0.947 -1.837) 6.258 3.107 ( 5.535 1.806 -2.221) 6.232 3.459 ( 5.995 13.702 -3.257) 15.307 3.525 ( 1.619 2.324 17.945) 18.167 3.777 ( 20.809 6.315 10.703) 24.237 3.849 ( -3.458 1.968 -3.312) 5.177 4.122 ( 2.364 -2.949 7.701) 8.579 4.269 ( 2.694 2.977 2.008) 4.489 4.393 ( -0.585 -0.935 3.967) 4.117 4.612 ( -2.601 -0.746 17.903) 18.106 4.672 ( -3.392 -1.581 7.474) 8.359 4.692 ( -0.391 -2.351 2.124) 3.192 4.832 ( 1.436 -1.099 -5.592) 5.877 5.075 ( -9.611 -6.422 0.640) 11.577 5.291 ( -7.821 -1.191 9.810) 12.602 5.536 ( 4.723 -3.233 2.085) 6.092 5.719 ( -13.447 -15.238 0.681) 20.334 5.973 ( -6.582 -0.580 16.427) 17.706 6.235 ( -4.286 2.121 4.435) 6.522 6.427 ( 5.259 -5.869 1.376) 8.000 6.498 ( -8.661 10.453 -5.694) 14.721 6.650 ( -3.181 -0.430 2.503) 4.071 7.038 ( 15.436 1.103 -7.586) 17.235 7.229 ( 2.579 0.269 -0.263) 2.606 7.650 ( -7.253 -12.175 2.093) 14.325 7.949 ( 15.504 9.703 -11.728) 21.727 8.043 ( -5.473 0.396 6.355) 8.396 8.440 ( -7.107 -2.381 -8.192) 11.103 8.883 ( -1.931 -0.181 -10.126) 10.310 9.321 ( 6.707 4.736 -13.774) 16.036 9.612 ( 4.833 8.557 -12.650) 16.018 9.775 ( 8.626 5.174 -10.218) 14.338 10.345 ( -4.158 -0.613 -16.841) 17.357 10.698 ( 10.103 6.915 -0.102) 12.244 10.867 ( 14.493 1.219 -2.729) 14.798 11.035 ( -2.721 -2.764 13.838) 14.371 11.413 ( -8.879 -4.450 7.931) 12.711 11.988 ( -6.710 -13.537 6.700) 16.528 12.476 ( -10.449 -12.294 -0.691) 16.149 12.511 ( 4.517 12.116 -4.392) 13.656 12.873 ( -1.444 7.505 -6.281) 9.892 18.335 ( -0.006 -0.090 -10.150) 10.150 18.342 ( 0.112 -0.154 -10.008) 10.010 18.538 ( 4.368 1.992 23.719) 24.200 19.317 ( -18.020 -5.743 28.808) 34.462 20.103 ( 4.563 -4.015 -0.419) 6.093 20.731 ( -8.571 -8.205 -1.096) 11.915 20.934 ( 0.697 1.953 -7.536) 7.816 20.976 ( -1.537 2.934 -9.966) 10.502 ======================= Grid point 174 (38/75) ======================= q-point: ( 0.38 0.12 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 14.434 3.727 10.557) 18.267 2.044 ( 8.647 3.503 11.328) 14.675 2.426 ( -0.624 0.917 2.601) 2.828 2.599 ( -4.292 4.559 3.965) 7.411 2.916 ( 11.458 -1.403 -2.100) 11.733 3.116 ( 3.540 -1.248 -4.506) 5.865 3.225 ( 7.468 -1.121 -1.235) 7.652 3.537 ( -0.959 8.173 -1.248) 8.324 3.576 ( 4.349 5.229 13.622) 15.226 3.761 ( -4.924 4.296 4.480) 7.923 4.108 ( 9.927 -1.661 11.134) 15.009 4.203 ( 5.200 -3.463 2.524) 6.739 4.287 ( 0.676 1.369 8.414) 8.551 4.402 ( -0.491 -0.297 -2.628) 2.690 4.556 ( -1.680 -0.008 17.455) 17.536 4.591 ( -3.290 -0.518 12.979) 13.400 4.729 ( 6.342 -1.350 2.846) 7.081 4.938 ( 2.095 1.692 -0.492) 2.738 4.980 ( 5.475 -1.307 7.771) 9.595 5.113 ( -8.951 -1.337 7.503) 11.756 5.408 ( -14.904 -12.141 4.641) 19.775 5.598 ( -4.107 -3.041 3.418) 6.148 5.887 ( -1.635 -0.940 6.256) 6.534 6.048 ( -9.386 0.125 7.844) 12.233 6.337 ( -5.702 6.254 -2.987) 8.975 6.492 ( -9.066 0.871 5.060) 10.419 6.691 ( 15.402 -7.100 2.856) 17.198 7.225 ( 8.693 5.426 -10.584) 14.732 7.333 ( -8.803 -9.758 11.165) 17.244 7.563 ( 11.606 -9.349 -1.560) 14.984 7.788 ( -12.570 0.145 7.383) 14.579 8.137 ( -8.614 -7.080 -2.812) 11.499 8.495 ( 14.453 14.035 -20.090) 28.452 8.841 ( -3.174 4.649 -9.500) 11.043 9.468 ( 8.203 4.435 -15.305) 17.922 9.662 ( 0.142 6.999 -15.602) 17.100 9.954 ( 9.535 4.254 -11.658) 15.650 10.253 ( -5.513 -0.240 -17.535) 18.383 10.815 ( 1.995 1.392 10.681) 10.954 11.017 ( -2.625 -3.311 9.147) 10.076 11.079 ( 7.680 -0.052 5.222) 9.287 11.260 ( -3.215 -1.770 5.115) 6.295 11.937 ( 1.582 -16.843 0.217) 16.918 12.258 ( -11.828 -15.467 -2.345) 19.612 12.610 ( 5.559 15.653 -8.279) 18.559 12.816 ( -4.230 12.101 -9.096) 15.719 18.337 ( 0.137 -0.223 -10.182) 10.185 18.342 ( -0.054 -0.265 -10.230) 10.234 18.642 ( 6.548 1.489 25.758) 26.619 19.012 ( -13.439 -1.278 29.853) 32.764 20.218 ( 7.229 -5.841 -0.565) 9.311 20.554 ( -9.470 -7.923 -0.088) 12.348 20.941 ( 0.153 2.677 -9.287) 9.666 20.954 ( -0.797 3.575 -11.102) 11.691 ======================= Grid point 175 (39/75) ======================= q-point: (-0.50 0.12 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -1.243 2.435 5.197) 5.872 2.149 ( 1.243 2.435 5.197) 5.872 2.486 ( -6.372 4.323 7.383) 10.667 2.486 ( 6.372 4.323 7.383) 10.667 3.094 ( -5.823 -1.235 -5.076) 7.823 3.094 ( 5.823 -1.235 -5.076) 7.823 3.410 ( -10.285 -1.219 -0.159) 10.358 3.410 ( 10.285 -1.219 -0.159) 10.358 3.669 ( -4.777 5.786 9.405) 12.031 3.669 ( 4.777 5.786 9.405) 12.031 4.219 ( -3.258 -2.188 7.323) 8.309 4.219 ( 3.258 -2.188 7.323) 8.309 4.345 ( -4.780 -1.089 -2.683) 5.588 4.345 ( 4.780 -1.089 -2.683) 5.588 4.551 ( -0.992 0.123 20.867) 20.891 4.551 ( 0.992 0.123 20.867) 20.891 4.887 ( -8.061 -4.898 3.819) 10.176 4.887 ( 8.061 -4.898 3.819) 10.176 5.067 ( -10.057 0.500 9.123) 13.587 5.067 ( 10.057 0.500 9.123) 13.587 5.354 ( -15.800 2.629 0.208) 16.018 5.354 ( 15.800 2.629 0.208) 16.018 5.930 ( -4.667 -5.630 9.331) 11.855 5.930 ( 4.667 -5.630 9.331) 11.855 6.330 ( -5.299 5.214 -0.708) 7.467 6.330 ( 5.299 5.214 -0.708) 7.467 7.018 ( -17.268 -9.467 3.944) 20.084 7.018 ( 17.268 -9.467 3.944) 20.084 7.486 ( -14.028 2.038 2.628) 14.417 7.486 ( 14.028 2.038 2.628) 14.417 7.890 ( -14.965 -7.537 -2.849) 16.996 7.890 ( 14.965 -7.537 -2.849) 16.996 8.732 ( -8.778 9.974 -12.383) 18.162 8.732 ( 8.778 9.974 -12.383) 18.162 9.609 ( -5.578 4.940 -16.956) 18.521 9.609 ( 5.578 4.940 -16.956) 18.521 10.125 ( -7.884 1.916 -15.075) 17.120 10.125 ( 7.884 1.916 -15.075) 17.120 10.882 ( -6.539 -2.015 14.122) 15.692 10.882 ( 6.539 -2.015 14.122) 15.692 11.217 ( -4.702 -0.057 3.585) 5.913 11.217 ( 4.702 -0.057 3.585) 5.913 12.046 ( -9.225 -17.685 -2.715) 20.130 12.046 ( 9.225 -17.685 -2.715) 20.130 12.719 ( -5.591 15.238 -10.053) 19.092 12.719 ( 5.591 15.238 -10.053) 19.092 18.340 ( -0.166 -0.290 -10.263) 10.268 18.340 ( 0.166 -0.290 -10.263) 10.268 18.794 ( -9.374 0.601 28.040) 29.572 18.794 ( 9.374 0.601 28.040) 29.572 20.375 ( -8.904 -7.012 -0.387) 11.340 20.375 ( 8.904 -7.012 -0.387) 11.340 20.944 ( -0.289 3.233 -10.515) 11.004 20.944 ( 0.289 3.233 -10.515) 11.004 ======================= Grid point 182 (40/75) ======================= q-point: ( 0.25 0.25 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 13.809 13.809 17.319) 26.102 1.987 ( 7.986 7.986 13.789) 17.823 2.446 ( -0.690 -0.690 -0.797) 1.260 2.709 ( 1.956 1.956 2.566) 3.773 2.774 ( 6.862 6.862 -1.772) 9.865 3.038 ( 2.121 2.121 -3.212) 4.395 3.155 ( 3.305 3.305 -1.211) 4.828 3.586 ( 3.912 3.912 19.256) 20.035 3.697 ( 9.840 9.840 -2.180) 14.086 3.871 ( -0.411 -0.411 -5.743) 5.772 3.946 ( 6.052 6.052 7.808) 11.586 4.088 ( 1.075 1.075 15.572) 15.646 4.337 ( 2.688 2.688 -1.109) 3.960 4.350 ( -1.381 -1.381 8.122) 8.354 4.581 ( -2.800 -2.800 18.828) 19.240 4.643 ( -2.548 -2.548 -1.787) 4.022 4.668 ( -0.514 -0.514 19.512) 19.526 4.791 ( 1.869 1.869 -8.112) 8.531 4.995 ( -1.174 -1.174 4.187) 4.504 5.231 ( -5.589 -5.589 10.753) 13.345 5.393 ( -18.442 -18.442 6.143) 26.794 5.518 ( 2.017 2.017 3.108) 4.218 5.915 ( -5.397 -5.397 16.346) 18.041 6.284 ( 2.362 2.362 9.793) 10.347 6.302 ( -4.297 -4.297 -6.600) 8.971 6.583 ( -2.370 -2.370 6.522) 7.333 6.704 ( 0.903 0.903 -7.768) 7.872 7.062 ( 6.151 6.151 2.056) 8.939 7.264 ( 4.050 4.050 -9.158) 10.802 7.387 ( -13.724 -13.724 8.021) 21.001 7.949 ( -6.840 -6.840 5.377) 11.068 8.118 ( -1.549 -1.549 -2.610) 3.408 8.498 ( 11.844 11.844 -22.693) 28.205 8.900 ( 1.830 1.830 -10.882) 11.186 9.430 ( 6.466 6.466 -13.591) 16.381 9.770 ( 6.082 6.082 -14.012) 16.441 9.902 ( 7.704 7.704 -11.019) 15.496 10.311 ( -2.857 -2.857 -19.496) 19.910 10.864 ( 5.991 5.991 8.052) 11.688 10.903 ( 3.301 3.301 -2.494) 5.293 10.987 ( 0.452 0.452 11.051) 11.069 11.293 ( -7.298 -7.298 7.829) 12.954 11.759 ( -9.612 -9.612 7.054) 15.315 12.226 ( -13.573 -13.573 -0.065) 19.195 12.721 ( 9.516 9.516 -11.110) 17.452 12.981 ( 3.613 3.613 -10.167) 11.379 18.333 ( -0.140 -0.140 -10.412) 10.414 18.339 ( -0.130 -0.130 -9.924) 9.926 18.594 ( 3.784 3.784 25.044) 25.609 19.161 ( -9.701 -9.701 31.443) 34.305 20.059 ( 0.167 0.167 -0.909) 0.940 20.561 ( -9.134 -9.134 -0.846) 12.945 20.968 ( 1.469 1.469 -8.361) 8.615 21.009 ( 0.644 0.644 -10.497) 10.537 ======================= Grid point 183 (41/75) ======================= q-point: ( 0.38 0.25 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 6.022 4.536 8.332) 11.236 2.132 ( 10.926 7.042 8.021) 15.274 2.463 ( 3.979 3.470 5.957) 7.960 2.708 ( -2.574 6.063 4.363) 7.901 2.928 ( 8.763 2.644 -5.267) 10.560 3.095 ( 2.875 -0.592 -4.865) 5.682 3.235 ( 5.459 1.977 0.595) 5.836 3.644 ( -2.736 6.198 12.520) 14.236 3.731 ( -3.857 6.975 2.582) 8.378 3.843 ( -1.931 2.775 -0.479) 3.414 4.044 ( 8.455 -5.029 5.005) 11.037 4.153 ( 5.281 -0.618 11.483) 12.654 4.305 ( -2.966 0.682 10.106) 10.554 4.388 ( 0.374 -1.199 -3.023) 3.274 4.532 ( -1.345 -2.832 19.443) 19.694 4.563 ( -3.857 -2.206 11.373) 12.211 4.661 ( -0.749 -4.473 13.667) 14.400 4.876 ( 1.383 -7.514 6.878) 10.280 5.026 ( -15.573 -12.875 6.140) 21.119 5.089 ( -4.331 -5.984 12.972) 14.928 5.164 ( 14.367 10.500 -0.363) 17.798 5.574 ( 1.714 1.457 4.506) 5.036 5.818 ( -2.620 -4.519 13.440) 14.420 6.135 ( -10.893 6.040 1.260) 12.519 6.398 ( 3.113 -2.114 6.321) 7.357 6.574 ( -9.409 8.982 0.838) 13.035 6.585 ( 6.221 -1.955 3.435) 7.370 7.079 ( -13.292 -14.032 7.288) 20.657 7.335 ( 12.488 -1.132 -6.273) 14.021 7.406 ( 11.213 -1.424 -6.087) 12.838 7.778 ( -10.272 -1.272 -0.537) 10.364 7.965 ( -11.747 -10.771 0.262) 15.940 8.764 ( 12.137 12.848 -18.413) 25.523 8.936 ( 1.205 4.807 -11.487) 12.510 9.570 ( 8.073 5.973 -14.047) 17.268 9.815 ( -1.471 7.315 -14.740) 16.521 10.053 ( 7.340 5.097 -13.680) 16.340 10.247 ( -3.540 -0.400 -18.919) 19.252 10.844 ( -2.299 1.594 12.496) 12.806 10.936 ( -3.238 -4.442 9.951) 11.369 11.107 ( 7.072 3.422 3.634) 8.657 11.214 ( 1.183 -2.813 3.178) 4.406 11.638 ( -2.111 -13.832 3.955) 14.541 11.959 ( -13.845 -15.265 -0.254) 20.610 12.876 ( 6.620 11.708 -14.510) 19.785 13.013 ( -0.226 8.087 -13.362) 15.620 18.331 ( 0.008 -0.295 -10.343) 10.348 18.336 ( -0.165 -0.341 -10.188) 10.195 18.683 ( 5.542 2.715 26.933) 27.631 18.972 ( -9.415 -2.879 31.005) 32.530 20.109 ( 4.678 -4.507 -0.921) 6.561 20.386 ( -8.847 -8.882 -0.651) 12.553 20.989 ( 0.754 2.103 -9.254) 9.520 21.010 ( -0.338 1.964 -10.493) 10.680 ======================= Grid point 184 (42/75) ======================= q-point: (-0.50 0.25 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -1.709 2.893 3.221) 4.655 2.205 ( 1.709 2.893 3.221) 4.655 2.604 ( -7.933 7.712 8.009) 13.658 2.604 ( 7.933 7.712 8.009) 13.658 3.080 ( -5.285 0.040 -5.465) 7.602 3.080 ( 5.285 0.040 -5.465) 7.602 3.413 ( -13.286 1.602 2.605) 13.634 3.413 ( 13.286 1.602 2.605) 13.634 3.779 ( -4.091 5.158 6.357) 9.152 3.779 ( 4.091 5.158 6.357) 9.152 4.186 ( -5.373 -0.969 8.906) 10.446 4.186 ( 5.373 -0.969 8.906) 10.446 4.333 ( -6.136 -0.328 0.955) 6.219 4.333 ( 6.136 -0.328 0.955) 6.219 4.527 ( -0.464 -2.710 21.317) 21.493 4.527 ( 0.464 -2.710 21.317) 21.493 4.705 ( -8.734 -12.778 6.294) 16.709 4.705 ( 8.734 -12.778 6.294) 16.709 4.984 ( -4.845 -8.493 13.431) 16.613 4.984 ( 4.845 -8.493 13.431) 16.613 5.489 ( -12.067 8.598 0.413) 14.823 5.489 ( 12.067 8.598 0.413) 14.823 5.894 ( -10.864 3.793 7.412) 13.687 5.894 ( 10.864 3.793 7.412) 13.687 6.441 ( -3.942 5.992 5.547) 9.068 6.441 ( 3.942 5.992 5.547) 9.068 6.806 ( -14.016 -10.920 4.495) 18.328 6.806 ( 14.016 -10.920 4.495) 18.328 7.546 ( -9.175 3.056 -8.325) 12.760 7.546 ( 9.175 3.056 -8.325) 12.760 7.708 ( -13.313 -10.667 0.389) 17.063 7.708 ( 13.313 -10.667 0.389) 17.063 8.918 ( -3.854 8.433 -13.219) 16.147 8.918 ( 3.854 8.433 -13.219) 16.147 9.725 ( -7.188 6.313 -14.848) 17.663 9.725 ( 7.188 6.313 -14.848) 17.663 10.170 ( -4.791 2.114 -16.769) 17.568 10.170 ( 4.791 2.114 -16.769) 17.568 10.848 ( -3.247 -0.574 13.100) 13.508 10.848 ( 3.247 -0.574 13.100) 13.508 11.215 ( -3.478 -0.248 3.257) 4.771 11.215 ( 3.478 -0.248 3.257) 4.771 11.718 ( -9.933 -16.058 0.367) 18.885 11.718 ( 9.933 -16.058 0.367) 18.885 12.975 ( -3.591 11.037 -15.031) 18.991 12.975 ( 3.591 11.037 -15.031) 18.991 18.333 ( -0.141 -0.390 -10.301) 10.310 18.333 ( 0.141 -0.390 -10.301) 10.310 18.808 ( -7.480 0.793 29.060) 30.017 18.808 ( 7.480 0.793 29.060) 30.017 20.228 ( -7.427 -7.426 -0.728) 10.527 20.228 ( 7.427 -7.426 -0.728) 10.527 21.001 ( -0.522 2.343 -10.007) 10.291 21.001 ( 0.522 2.343 -10.007) 10.291 ======================= Grid point 192 (43/75) ======================= q-point: ( 0.38 0.38 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 3.370 3.370 4.173) 6.335 2.239 ( 2.870 2.870 1.305) 4.263 2.591 ( 9.657 9.657 11.404) 17.792 2.796 ( 1.937 1.937 5.145) 5.829 3.005 ( 5.180 5.180 -6.304) 9.664 3.106 ( 1.561 1.561 -6.000) 6.393 3.298 ( 4.746 4.746 3.382) 7.516 3.705 ( -8.137 -8.137 7.060) 13.500 3.806 ( 5.229 5.229 8.079) 10.953 3.857 ( 0.047 0.047 -2.865) 2.866 4.021 ( 5.103 5.103 2.740) 7.719 4.163 ( 1.612 1.612 15.014) 15.186 4.313 ( -0.865 -0.865 19.217) 19.256 4.335 ( -3.297 -3.297 -4.345) 6.374 4.481 ( -0.966 -0.966 17.520) 17.573 4.529 ( -2.253 -2.253 12.704) 13.098 4.584 ( -4.244 -4.244 23.022) 23.791 4.643 ( -17.626 -17.626 14.229) 28.702 4.769 ( -3.246 -3.246 3.847) 5.990 4.948 ( -8.591 -8.591 11.802) 16.938 5.443 ( 10.910 10.910 1.888) 15.544 5.716 ( -4.426 -4.426 12.928) 14.364 5.738 ( 14.762 14.762 3.236) 21.126 6.226 ( -0.166 -0.166 6.033) 6.037 6.354 ( 1.980 1.980 6.550) 7.124 6.584 ( 1.875 1.875 7.775) 8.215 6.727 ( 0.948 0.948 -3.111) 3.388 6.808 ( -12.835 -12.835 4.554) 18.713 7.259 ( 2.238 2.238 5.417) 6.274 7.508 ( 6.544 6.544 -17.660) 19.938 7.726 ( -13.673 -13.673 1.866) 19.426 7.729 ( -3.991 -3.991 -10.335) 11.775 8.965 ( 7.478 7.478 -15.449) 18.722 9.017 ( 3.294 3.294 -13.246) 14.042 9.697 ( 7.123 7.123 -11.842) 15.548 9.898 ( 0.525 0.525 -11.980) 12.003 10.124 ( 2.518 2.518 -14.709) 15.134 10.231 ( -1.647 -1.647 -18.784) 18.928 10.876 ( -0.298 -0.298 8.355) 8.366 10.886 ( 1.689 1.689 13.006) 13.224 11.155 ( -0.817 -0.817 0.523) 1.268 11.219 ( 5.468 5.468 3.734) 8.587 11.413 ( -8.707 -8.707 4.226) 13.018 11.678 ( -13.704 -13.704 0.940) 19.403 13.055 ( 6.779 6.779 -17.706) 20.135 13.123 ( 3.258 3.258 -16.710) 17.333 18.327 ( -0.142 -0.142 -10.362) 10.363 18.330 ( -0.269 -0.269 -10.270) 10.278 18.745 ( 3.644 3.644 28.524) 28.986 18.903 ( -4.082 -4.082 31.201) 31.731 20.065 ( 0.134 0.134 -1.177) 1.192 20.227 ( -7.397 -7.397 -0.764) 10.489 21.019 ( 1.036 1.036 -9.453) 9.566 21.032 ( 0.444 0.444 -10.095) 10.114 ======================= Grid point 193 (44/75) ======================= q-point: (-0.50 0.38 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -1.253 1.589 0.881) 2.206 2.249 ( 1.253 1.589 0.881) 2.206 2.759 ( -5.837 7.110 8.007) 12.196 2.759 ( 5.837 7.110 8.007) 12.196 3.102 ( -3.315 2.371 -6.281) 7.488 3.102 ( 3.315 2.371 -6.281) 7.488 3.459 ( -12.671 2.437 5.302) 13.950 3.459 ( 12.671 2.437 5.302) 13.950 3.860 ( -0.726 3.743 1.616) 4.141 3.860 ( 0.726 3.743 1.616) 4.141 4.190 ( -7.826 -0.501 13.315) 15.453 4.190 ( 7.826 -0.501 13.315) 15.453 4.258 ( -3.845 -7.655 9.941) 13.123 4.258 ( 3.845 -7.655 9.941) 13.123 4.460 ( -4.648 -4.520 12.600) 14.170 4.460 ( 4.648 -4.520 12.600) 14.170 4.511 ( -2.238 -3.029 17.820) 18.214 4.511 ( 2.238 -3.029 17.820) 18.214 4.805 ( -5.656 -8.589 10.182) 14.472 4.805 ( 5.656 -8.589 10.182) 14.472 5.597 ( -6.605 2.792 8.242) 10.925 5.597 ( 6.605 2.792 8.242) 10.925 6.070 ( -14.539 11.855 3.501) 19.083 6.070 ( 14.539 11.855 3.501) 19.083 6.505 ( -11.198 -2.999 8.478) 14.362 6.505 ( 11.198 -2.999 8.478) 14.362 6.683 ( -4.904 1.789 1.817) 5.528 6.683 ( 4.904 1.789 1.817) 5.528 7.448 ( -14.043 -11.688 3.297) 18.565 7.448 ( 14.043 -11.688 3.297) 18.565 7.632 ( -5.881 1.912 -16.686) 17.795 7.632 ( 5.881 1.912 -16.686) 17.795 9.045 ( -0.946 4.618 -14.292) 15.049 9.045 ( 0.946 4.618 -14.292) 15.049 9.833 ( -6.305 4.650 -10.372) 12.998 9.833 ( 6.305 4.650 -10.372) 12.998 10.179 ( -3.291 -1.391 -16.115) 16.506 10.179 ( 3.291 -1.391 -16.115) 16.506 10.893 ( -1.456 5.475 9.193) 10.799 10.893 ( 1.456 5.475 9.193) 10.799 11.200 ( -5.504 -1.873 2.337) 6.266 11.200 ( 5.504 -1.873 2.337) 6.266 11.443 ( -10.018 -11.614 2.253) 15.502 11.443 ( 10.018 -11.614 2.253) 15.502 13.137 ( -1.750 5.680 -18.316) 19.256 13.137 ( 1.750 5.680 -18.316) 19.256 18.326 ( -0.091 -0.259 -10.334) 10.338 18.326 ( 0.091 -0.259 -10.334) 10.338 18.822 ( -4.229 0.516 30.138) 30.437 18.822 ( 4.229 0.516 30.138) 30.437 20.111 ( -4.414 -4.353 -0.997) 6.279 20.111 ( 4.414 -4.353 -0.997) 6.279 21.032 ( -0.337 0.935 -9.736) 9.787 21.032 ( 0.337 0.935 -9.736) 9.787 ======================= Grid point 206 (45/75) ======================= q-point: (-0.50 -0.50 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -0.000 -0.000 -0.101) 0.101 2.264 ( -0.000 -0.000 -0.101) 0.101 2.832 ( -0.000 -0.000 7.090) 7.090 2.832 ( 0.000 0.000 7.090) 7.090 3.142 ( 0.000 0.000 -7.184) 7.184 3.142 ( 0.000 0.000 -7.184) 7.184 3.481 ( 0.000 0.000 5.529) 5.529 3.481 ( 0.000 0.000 5.529) 5.529 3.946 ( 0.000 0.000 -1.314) 1.314 3.946 ( 0.000 0.000 -1.314) 1.314 4.034 ( -0.000 -0.000 15.947) 15.947 4.034 ( 0.000 0.000 15.947) 15.947 4.306 ( 0.000 0.000 29.986) 29.986 4.306 ( 0.000 0.000 29.986) 29.986 4.343 ( -0.000 -0.000 5.810) 5.810 4.343 ( 0.000 0.000 5.810) 5.810 4.529 ( 0.000 0.000 9.829) 9.829 4.529 ( 0.000 0.000 9.829) 9.829 4.706 ( 0.000 0.000 11.227) 11.227 4.706 ( 0.000 0.000 11.227) 11.227 5.621 ( 0.000 0.000 10.067) 10.067 5.621 ( 0.000 0.000 10.067) 10.067 6.229 ( -0.000 -0.000 12.558) 12.558 6.229 ( 0.000 0.000 12.558) 12.558 6.417 ( 0.000 0.000 -5.675) 5.675 6.417 ( 0.000 0.000 -5.675) 5.675 6.754 ( 0.000 0.000 4.512) 4.512 6.754 ( 0.000 0.000 4.512) 4.512 7.301 ( 0.000 0.000 7.717) 7.717 7.301 ( 0.000 0.000 7.717) 7.717 7.654 ( 0.000 0.000 -21.528) 21.528 7.654 ( 0.000 0.000 -21.528) 21.528 9.090 ( 0.000 0.000 -14.950) 14.950 9.090 ( 0.000 0.000 -14.950) 14.950 9.885 ( 0.000 0.000 -7.594) 7.594 9.885 ( 0.000 0.000 -7.594) 7.594 10.152 ( -0.000 -0.000 -15.143) 15.143 10.152 ( 0.000 0.000 -15.143) 15.143 10.997 ( 0.000 0.000 7.296) 7.296 10.997 ( 0.000 0.000 7.296) 7.296 11.140 ( -0.000 -0.000 0.132) 0.132 11.140 ( 0.000 0.000 0.132) 0.132 11.326 ( -0.000 -0.000 3.794) 3.794 11.326 ( 0.000 0.000 3.794) 3.794 13.192 ( 0.000 0.000 -19.462) 19.462 13.192 ( 0.000 0.000 -19.462) 19.462 18.324 ( 0.000 0.000 -10.346) 10.346 18.324 ( 0.000 0.000 -10.346) 10.346 18.827 ( 0.000 0.000 30.602) 30.602 18.827 ( 0.000 0.000 30.602) 30.602 20.068 ( 0.000 0.000 -1.140) 1.140 20.068 ( 0.000 0.000 -1.140) 1.140 21.040 ( 0.000 0.000 -9.638) 9.638 21.040 ( 0.000 0.000 -9.638) 9.638 ======================= Grid point 243 (46/75) ======================= q-point: ( 0.00 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 0.000 0.000 26.359) 26.359 1.737 ( 0.000 0.000 26.359) 26.359 2.425 ( 0.000 0.000 -6.154) 6.154 2.719 ( 0.000 0.000 -2.985) 2.985 2.719 ( 0.000 0.000 -2.985) 2.985 2.820 ( 0.000 0.000 -0.069) 0.069 3.023 ( 0.000 0.000 21.155) 21.155 3.071 ( 0.000 0.000 -10.079) 10.079 3.071 ( -0.000 0.000 -10.079) 10.079 3.727 ( -0.000 -0.000 -9.192) 9.192 4.076 ( 0.000 0.000 2.656) 2.656 4.076 ( 0.000 0.000 2.656) 2.656 4.468 ( 0.000 0.000 33.211) 33.211 4.508 ( 0.000 0.000 -5.579) 5.579 4.508 ( 0.000 0.000 -5.579) 5.579 4.563 ( -0.000 -0.000 3.451) 3.451 5.089 ( 0.000 0.000 19.183) 19.183 5.089 ( 0.000 -0.000 19.183) 19.183 5.335 ( 0.000 0.000 -11.807) 11.807 5.335 ( -0.000 -0.000 -11.807) 11.807 5.665 ( 0.000 0.000 12.136) 12.136 5.916 ( 0.000 0.000 -3.794) 3.794 6.186 ( 0.000 0.000 -10.064) 10.064 6.242 ( -0.000 -0.000 6.419) 6.419 6.360 ( -0.000 -0.000 -9.176) 9.176 6.360 ( 0.000 0.000 -9.176) 9.176 6.493 ( -0.000 -0.000 18.039) 18.039 6.493 ( 0.000 0.000 18.039) 18.039 6.966 ( 0.000 0.000 -6.718) 6.718 7.669 ( -0.000 -0.000 5.772) 5.772 8.381 ( 0.000 0.000 -1.872) 1.872 8.381 ( -0.000 -0.000 -1.872) 1.872 8.577 ( 0.000 0.000 -4.092) 4.092 8.866 ( -0.000 -0.000 -8.534) 8.534 8.866 ( 0.000 0.000 -8.534) 8.534 9.146 ( 0.000 0.000 -4.873) 4.873 9.231 ( 0.000 0.000 -15.597) 15.597 10.182 ( 0.000 0.000 -14.784) 14.784 10.296 ( -0.000 0.000 2.663) 2.663 10.296 ( 0.000 0.000 2.663) 2.663 11.412 ( 0.000 0.000 11.153) 11.153 11.578 ( 0.000 0.000 -0.554) 0.554 12.504 ( 0.000 0.000 10.321) 10.321 12.616 ( -0.000 -0.000 5.041) 5.041 12.825 ( -0.000 -0.000 0.842) 0.842 12.825 ( 0.000 0.000 0.842) 0.842 18.150 ( 0.000 -0.000 -8.474) 8.474 18.150 ( 0.000 0.000 -8.474) 8.474 18.913 ( 0.000 0.000 27.673) 27.673 20.048 ( -0.000 -0.000 -0.496) 0.496 20.048 ( 0.000 0.000 -0.496) 0.496 20.563 ( 0.000 0.000 -21.182) 21.182 20.850 ( 0.000 0.000 -1.077) 1.077 21.186 ( -0.000 -0.000 0.507) 0.507 ======================= Grid point 244 (47/75) ======================= q-point: ( 0.12 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 7.978 0.000 23.934) 25.228 1.864 ( 11.955 0.000 23.372) 26.252 2.422 ( -0.101 0.000 -4.770) 4.771 2.642 ( -3.862 0.000 0.104) 3.864 2.782 ( 6.167 0.000 -3.276) 6.983 2.885 ( 3.291 0.000 1.590) 3.655 2.970 ( -2.849 0.000 5.793) 6.456 3.103 ( 3.120 0.000 -9.086) 9.607 3.257 ( 16.554 0.000 -2.239) 16.705 3.723 ( -0.068 0.000 -8.733) 8.733 4.064 ( -0.671 0.000 7.890) 7.919 4.162 ( 7.462 0.000 3.815) 8.380 4.319 ( -4.144 0.000 22.848) 23.221 4.528 ( 0.028 0.000 2.783) 2.783 4.579 ( 4.254 0.000 -3.713) 5.646 4.601 ( -0.333 0.000 -2.234) 2.259 5.067 ( -2.618 0.000 19.651) 19.825 5.089 ( -0.229 0.000 19.263) 19.264 5.320 ( -6.101 0.000 -6.548) 8.949 5.354 ( 2.292 0.000 -11.468) 11.695 5.630 ( -3.861 0.000 8.639) 9.462 6.121 ( 13.775 0.000 -7.033) 15.467 6.140 ( -8.889 0.000 3.983) 9.740 6.268 ( 14.728 0.000 -7.390) 16.478 6.370 ( -0.544 0.000 -1.531) 1.625 6.472 ( -1.139 0.000 14.990) 15.033 6.499 ( 1.460 0.000 13.740) 13.817 6.542 ( 16.692 0.000 -6.970) 18.089 6.948 ( -1.628 0.000 -8.723) 8.874 7.546 ( -10.434 0.000 4.875) 11.516 8.260 ( -10.960 0.000 -0.549) 10.973 8.356 ( -2.908 0.000 1.406) 3.230 8.525 ( -5.291 0.000 -4.030) 6.652 8.793 ( -5.520 0.000 -7.580) 9.376 8.883 ( 2.405 0.000 -12.994) 13.215 9.209 ( 4.689 0.000 -7.939) 9.221 9.336 ( 9.009 0.000 -11.583) 14.674 10.144 ( -3.502 0.000 -14.088) 14.517 10.386 ( 8.815 0.000 1.246) 8.903 10.463 ( 15.859 0.000 1.029) 15.892 11.383 ( -2.829 0.000 11.298) 11.647 11.586 ( 0.439 0.000 0.417) 0.606 12.478 ( -13.152 0.000 4.453) 13.885 12.498 ( -0.601 0.000 9.894) 9.912 12.770 ( -5.589 0.000 -0.299) 5.597 12.795 ( -3.390 0.000 0.433) 3.418 18.150 ( -0.006 0.000 -8.502) 8.502 18.153 ( 0.319 0.000 -8.392) 8.398 18.941 ( 2.777 0.000 27.700) 27.839 19.962 ( -8.415 0.000 4.542) 9.563 20.070 ( 2.382 0.000 -0.671) 2.474 20.568 ( 0.508 0.000 -20.716) 20.722 20.824 ( -2.593 0.000 -3.520) 4.372 21.102 ( -8.015 0.000 1.846) 8.225 ======================= Grid point 245 (48/75) ======================= q-point: ( 0.25 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 10.585 0.000 17.575) 20.516 2.120 ( 12.265 0.000 18.547) 22.235 2.429 ( 1.108 0.000 -1.204) 1.636 2.598 ( -0.748 0.000 0.511) 0.905 2.896 ( -1.493 0.000 3.252) 3.578 2.928 ( 7.862 0.000 -3.770) 8.719 3.026 ( 9.376 0.000 -2.897) 9.813 3.187 ( 5.583 0.000 -6.461) 8.539 3.610 ( 16.317 0.000 2.710) 16.541 3.733 ( 1.159 0.000 -6.099) 6.208 4.098 ( 6.168 0.000 8.747) 10.703 4.293 ( 4.960 0.000 3.514) 6.079 4.318 ( 3.533 0.000 19.653) 19.968 4.501 ( -1.886 0.000 4.991) 5.336 4.526 ( -6.106 0.000 -6.746) 9.099 4.767 ( 14.522 0.000 0.033) 14.522 4.967 ( -8.126 0.000 16.220) 18.142 5.085 ( -0.615 0.000 19.531) 19.540 5.134 ( -10.238 0.000 -0.669) 10.260 5.413 ( 0.710 0.000 -2.616) 2.710 5.541 ( -1.393 0.000 -1.042) 1.739 5.919 ( -14.314 0.000 2.277) 14.494 6.107 ( -9.452 0.000 2.713) 9.834 6.338 ( -1.738 0.000 8.928) 9.095 6.462 ( -0.640 0.000 11.252) 11.270 6.580 ( 7.260 0.000 4.592) 8.590 6.660 ( 11.319 0.000 -1.272) 11.391 6.784 ( -2.774 0.000 -11.665) 11.990 7.125 ( 29.272 0.000 -7.352) 30.182 7.442 ( 4.424 0.000 -6.096) 7.532 8.029 ( -10.791 0.000 1.656) 10.918 8.245 ( -9.132 0.000 8.612) 12.552 8.374 ( -10.370 0.000 -4.548) 11.323 8.710 ( -2.752 0.000 -7.827) 8.297 8.961 ( 5.451 0.000 -16.656) 17.525 9.276 ( 1.726 0.000 -12.273) 12.394 9.525 ( 9.902 0.000 -8.670) 13.162 10.055 ( -5.484 0.000 -14.511) 15.513 10.616 ( 14.405 0.000 0.629) 14.419 10.831 ( 20.502 0.000 -0.477) 20.508 11.315 ( -3.752 0.000 11.606) 12.197 11.565 ( -3.810 0.000 3.799) 5.381 12.177 ( -15.764 0.000 -0.229) 15.766 12.468 ( -3.701 0.000 5.817) 6.895 12.628 ( -7.810 0.000 -0.709) 7.842 12.701 ( -5.784 0.000 0.624) 5.818 18.150 ( 0.081 0.000 -8.536) 8.536 18.159 ( 0.260 0.000 -8.253) 8.257 19.018 ( 5.258 0.000 27.675) 28.170 19.753 ( -12.391 0.000 14.475) 19.054 20.142 ( 5.069 0.000 -1.037) 5.174 20.583 ( 1.123 0.000 -19.389) 19.422 20.758 ( -4.205 0.000 -8.454) 9.442 20.913 ( -10.727 0.000 2.773) 11.079 ======================= Grid point 246 (49/75) ======================= q-point: ( 0.38 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 7.110 0.000 10.520) 12.698 2.272 ( 3.260 0.000 14.239) 14.608 2.473 ( 3.575 0.000 3.158) 4.770 2.599 ( -0.335 0.000 1.186) 1.233 2.901 ( 2.835 0.000 -4.857) 5.624 3.028 ( 1.405 0.000 -5.768) 5.937 3.262 ( 12.889 0.000 0.272) 12.892 3.318 ( 7.464 0.000 -2.489) 7.868 3.767 ( 2.242 0.000 -0.015) 2.242 3.774 ( 2.336 0.000 10.958) 11.205 4.261 ( 4.898 0.000 0.289) 4.906 4.341 ( -0.105 0.000 0.350) 0.366 4.394 ( -3.317 0.000 4.572) 5.648 4.464 ( -2.402 0.000 9.120) 9.431 4.541 ( 18.368 0.000 3.573) 18.713 4.778 ( -9.062 0.000 4.873) 10.289 4.933 ( -7.373 0.000 1.094) 7.454 5.091 ( 17.140 0.000 4.236) 17.655 5.118 ( 2.497 0.000 20.449) 20.601 5.313 ( -6.110 0.000 16.159) 17.276 5.575 ( -19.909 0.000 2.993) 20.132 5.698 ( 12.849 0.000 -10.779) 16.772 5.842 ( -16.868 0.000 10.775) 20.016 6.331 ( 1.255 0.000 12.955) 13.016 6.351 ( -14.038 0.000 1.039) 14.076 6.495 ( -9.145 0.000 4.416) 10.156 6.772 ( 12.096 0.000 -2.968) 12.454 6.993 ( 10.817 0.000 -9.240) 14.226 7.548 ( 16.210 0.000 -0.742) 16.227 7.597 ( 1.275 0.000 -3.012) 3.271 8.007 ( -14.970 0.000 11.742) 19.026 8.070 ( 19.400 0.000 -4.383) 19.889 8.138 ( -13.713 0.000 -5.182) 14.660 8.651 ( -5.122 0.000 -4.788) 7.012 9.081 ( 6.698 0.000 -18.829) 19.985 9.272 ( -2.042 0.000 -17.445) 17.564 9.700 ( 8.019 0.000 -9.751) 12.625 9.943 ( -5.902 0.000 -14.618) 15.764 10.907 ( 14.753 0.000 2.780) 15.012 11.180 ( 13.399 0.000 4.063) 14.002 11.266 ( -0.526 0.000 10.897) 10.910 11.406 ( -11.822 0.000 7.696) 14.107 11.966 ( -4.280 0.000 -11.017) 11.819 12.296 ( -13.132 0.000 -8.243) 15.505 12.544 ( -1.301 0.000 6.488) 6.617 12.598 ( -4.354 0.000 2.720) 5.133 18.153 ( 0.226 0.000 -8.488) 8.491 18.162 ( -0.053 0.000 -8.230) 8.230 19.141 ( 7.474 0.000 27.246) 28.253 19.515 ( -11.837 0.000 21.950) 24.938 20.267 ( 7.903 0.000 -1.271) 8.004 20.612 ( 1.920 0.000 -17.270) 17.377 20.639 ( -9.158 0.000 -5.395) 10.629 20.737 ( -5.976 0.000 -5.530) 8.142 ======================= Grid point 247 (50/75) ======================= q-point: (-0.50 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( -2.290 0.000 9.512) 9.783 2.275 ( 2.290 0.000 9.512) 9.783 2.554 ( -4.018 0.000 4.072) 5.721 2.554 ( 4.018 0.000 4.072) 5.721 2.988 ( -4.646 0.000 -7.505) 8.827 2.988 ( 4.646 0.000 -7.505) 8.827 3.409 ( -0.409 0.000 0.011) 0.409 3.409 ( 0.409 0.000 0.011) 0.409 3.795 ( -0.152 0.000 8.682) 8.684 3.795 ( 0.152 0.000 8.682) 8.684 4.297 ( -2.555 0.000 -2.068) 3.287 4.297 ( 2.555 0.000 -2.068) 3.287 4.398 ( -3.064 0.000 6.341) 7.042 4.398 ( 3.064 0.000 6.341) 7.042 4.720 ( -1.707 0.000 1.819) 2.495 4.720 ( 1.707 0.000 1.819) 2.495 5.080 ( -19.758 0.000 4.979) 20.376 5.080 ( 19.758 0.000 4.979) 20.376 5.202 ( -7.968 0.000 12.531) 14.850 5.202 ( 7.968 0.000 12.531) 14.850 5.495 ( -18.003 0.000 15.204) 23.564 5.495 ( 18.003 0.000 15.204) 23.564 6.010 ( -18.196 0.000 -7.742) 19.775 6.010 ( 18.196 0.000 -7.742) 19.775 6.385 ( -4.105 0.000 12.553) 13.207 6.385 ( 4.105 0.000 12.553) 13.207 7.000 ( -9.263 0.000 -10.244) 13.811 7.000 ( 9.263 0.000 -10.244) 13.811 7.713 ( -13.379 0.000 10.355) 16.918 7.713 ( 13.379 0.000 10.355) 16.918 7.855 ( -15.491 0.000 -3.928) 15.981 7.855 ( 15.491 0.000 -3.928) 15.981 8.455 ( -15.928 0.000 -4.094) 16.446 8.455 ( 15.928 0.000 -4.094) 16.446 9.201 ( -5.242 0.000 -20.023) 20.698 9.201 ( 5.242 0.000 -20.023) 20.698 9.832 ( -5.880 0.000 -12.915) 14.190 9.832 ( 5.880 0.000 -12.915) 14.190 11.158 ( -11.669 0.000 9.809) 15.244 11.158 ( 11.669 0.000 9.809) 15.244 11.297 ( -1.732 0.000 6.395) 6.625 11.297 ( 1.732 0.000 6.395) 6.625 12.041 ( -11.032 0.000 -15.102) 18.703 12.041 ( 11.032 0.000 -15.102) 18.703 12.545 ( -1.243 0.000 5.704) 5.838 12.545 ( 1.243 0.000 5.704) 5.838 18.158 ( -0.261 0.000 -8.348) 8.352 18.158 ( 0.261 0.000 -8.348) 8.352 19.307 ( -9.692 0.000 25.729) 27.494 19.307 ( 9.692 0.000 25.729) 27.494 20.442 ( -10.131 0.000 -1.480) 10.238 20.442 ( 10.131 0.000 -1.480) 10.238 20.659 ( -2.986 0.000 -13.929) 14.246 20.659 ( 2.986 0.000 -13.929) 14.246 ======================= Grid point 253 (51/75) ======================= q-point: ( 0.12 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 6.617 6.617 24.006) 25.765 1.974 ( 8.977 8.977 19.394) 23.180 2.421 ( 0.132 0.132 -3.372) 3.377 2.669 ( 0.188 0.188 -1.309) 1.335 2.698 ( -1.028 -1.028 2.005) 2.476 2.955 ( 3.785 3.785 -3.516) 6.405 2.959 ( -0.822 -0.822 0.742) 1.379 3.250 ( 8.902 8.902 -5.998) 13.946 3.358 ( 14.000 14.000 0.206) 19.800 3.717 ( -0.224 -0.224 -9.140) 9.145 4.066 ( -0.079 -0.079 12.421) 12.422 4.223 ( 5.811 5.811 4.432) 9.337 4.316 ( -0.258 -0.258 21.437) 21.440 4.515 ( 1.215 1.215 -5.934) 6.178 4.530 ( -0.732 -0.732 4.833) 4.942 4.676 ( 0.728 0.728 -5.279) 5.379 5.058 ( -1.949 -1.949 18.790) 18.991 5.064 ( -1.926 -1.926 18.749) 18.946 5.241 ( -6.095 -6.095 -1.511) 8.752 5.328 ( 0.459 0.459 -7.891) 7.917 5.619 ( -1.090 -1.090 7.069) 7.235 6.020 ( -9.862 -9.862 3.364) 14.346 6.269 ( 1.204 1.204 -7.808) 7.991 6.356 ( 0.368 0.368 -6.027) 6.050 6.440 ( -2.497 -2.497 14.387) 14.814 6.458 ( 0.901 0.901 14.509) 14.565 6.508 ( 20.920 20.920 -7.780) 30.592 6.669 ( 11.154 11.154 -0.014) 15.775 6.989 ( 6.282 6.282 -13.182) 15.897 7.428 ( -10.232 -10.232 3.935) 14.995 8.134 ( -10.623 -10.623 2.383) 15.211 8.345 ( -2.808 -2.808 1.920) 4.411 8.474 ( -5.231 -5.231 -3.965) 8.393 8.727 ( -4.441 -4.441 -7.731) 9.961 8.926 ( 3.673 3.673 -14.766) 15.653 9.279 ( 5.428 5.428 -10.026) 12.627 9.416 ( 7.306 7.306 -9.961) 14.352 10.113 ( -3.111 -3.111 -14.377) 15.035 10.509 ( 9.082 9.082 -1.899) 12.984 10.539 ( 10.587 10.587 2.947) 15.259 11.355 ( -2.760 -2.760 11.433) 12.081 11.584 ( -0.536 -0.536 1.490) 1.672 12.333 ( -12.269 -12.269 6.171) 18.416 12.524 ( 0.751 0.751 6.580) 6.665 12.663 ( -8.240 -8.240 0.551) 11.666 12.818 ( -0.403 -0.403 -1.832) 1.919 18.150 ( -0.015 -0.015 -8.429) 8.429 18.155 ( 0.173 0.173 -8.403) 8.406 18.967 ( 2.712 2.712 27.744) 28.008 19.930 ( -5.633 -5.633 9.089) 12.086 20.042 ( -0.269 -0.269 -0.914) 0.990 20.566 ( -0.212 -0.212 -19.823) 19.825 20.807 ( -1.670 -1.670 -5.809) 6.271 21.035 ( -6.396 -6.396 2.098) 9.285 ======================= Grid point 254 (52/75) ======================= q-point: ( 0.25 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 10.537 4.605 18.191) 21.521 2.161 ( 9.342 3.834 16.071) 18.981 2.438 ( 1.886 1.089 0.351) 2.206 2.639 ( -0.257 3.935 -0.097) 3.944 2.770 ( 4.615 -5.275 0.470) 7.025 2.959 ( 1.624 0.276 -4.016) 4.341 3.047 ( 5.874 1.985 -4.110) 7.439 3.398 ( 7.689 15.367 -2.955) 17.436 3.687 ( 13.549 7.634 4.995) 16.334 3.724 ( 1.306 -0.360 -7.563) 7.683 4.113 ( 6.782 1.783 10.075) 12.275 4.311 ( 1.181 0.830 7.511) 7.649 4.331 ( 4.266 0.494 8.326) 9.369 4.494 ( -4.701 -1.171 2.549) 5.474 4.546 ( -0.253 3.853 0.628) 3.912 4.738 ( 9.800 -3.501 -0.044) 10.407 4.952 ( -6.649 0.715 12.983) 14.604 5.065 ( 1.071 -2.225 19.873) 20.026 5.141 ( -4.359 1.044 8.373) 9.497 5.393 ( 4.228 -1.910 -2.103) 5.094 5.560 ( -4.529 2.226 2.289) 5.542 5.792 ( -13.032 -10.801 4.992) 17.647 6.216 ( -7.853 4.278 1.961) 9.156 6.274 ( -5.281 -2.045 0.566) 5.691 6.399 ( -1.673 -4.610 8.166) 9.525 6.538 ( 6.456 -1.609 3.290) 7.423 6.685 ( -0.155 0.114 -0.332) 0.384 6.915 ( 4.246 8.453 -4.269) 10.378 7.226 ( 10.905 2.892 0.354) 11.288 7.419 ( 18.201 4.762 -13.624) 23.229 7.938 ( -5.656 -6.100 2.607) 8.718 8.221 ( -10.035 -3.619 7.303) 12.928 8.327 ( -9.859 -4.914 -4.321) 11.833 8.677 ( -0.524 -1.774 -9.323) 9.505 9.017 ( 5.597 4.647 -16.813) 18.320 9.358 ( 1.909 7.259 -13.215) 15.197 9.577 ( 8.643 4.937 -8.784) 13.275 10.033 ( -4.884 -2.222 -14.709) 15.657 10.692 ( 11.305 7.273 -0.729) 13.463 10.851 ( 18.364 2.413 0.653) 18.534 11.289 ( -3.646 -2.582 11.687) 12.512 11.539 ( -5.139 -2.926 4.818) 7.628 12.058 ( -14.315 -10.575 2.062) 17.916 12.450 ( -12.110 -7.841 -1.102) 14.469 12.550 ( 0.614 1.040 4.487) 4.647 12.777 ( -3.509 3.608 -3.409) 6.079 18.149 ( 0.029 -0.067 -8.433) 8.433 18.158 ( 0.141 -0.096 -8.284) 8.285 19.043 ( 5.116 2.504 27.776) 28.353 19.748 ( -11.581 -1.012 17.007) 20.601 20.089 ( 4.460 -4.432 -0.662) 6.323 20.556 ( -1.148 -2.831 -16.418) 16.700 20.764 ( -2.674 0.420 -10.293) 10.643 20.886 ( -8.141 -2.488 0.382) 8.522 ======================= Grid point 255 (53/75) ======================= q-point: ( 0.38 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 6.034 2.785 9.873) 11.902 2.285 ( 2.866 1.158 12.999) 13.362 2.503 ( 4.756 3.359 4.559) 7.395 2.649 ( -0.320 4.883 1.182) 5.034 2.858 ( 5.707 -3.138 -3.841) 7.561 3.018 ( 2.040 -0.872 -5.339) 5.781 3.190 ( 10.018 -0.510 -2.051) 10.238 3.510 ( 1.742 11.354 -0.415) 11.494 3.756 ( 2.456 -0.841 -3.558) 4.404 3.810 ( 1.430 3.048 10.386) 10.918 4.219 ( 1.579 -3.972 2.277) 4.843 4.309 ( -1.167 -2.428 1.467) 3.067 4.398 ( -2.141 0.301 1.728) 2.768 4.504 ( 2.133 4.497 10.342) 11.478 4.609 ( 14.783 2.626 3.312) 15.376 4.779 ( -1.814 4.284 5.726) 7.377 4.974 ( -3.304 4.380 8.118) 9.799 5.087 ( 8.459 -1.043 16.618) 18.676 5.141 ( 6.013 1.012 10.887) 12.478 5.323 ( -8.380 0.137 14.430) 16.687 5.502 ( -12.783 -7.633 4.558) 15.571 5.623 ( 3.196 -2.079 -1.264) 4.017 5.989 ( -11.049 10.011 3.718) 15.367 6.199 ( -4.942 -6.885 5.223) 9.955 6.369 ( -1.672 -4.276 7.561) 8.846 6.506 ( -10.557 3.565 -2.122) 11.343 6.717 ( 9.506 -4.536 -0.746) 10.559 7.016 ( 5.051 0.627 -10.810) 11.949 7.492 ( 13.553 -5.993 -5.005) 15.641 7.534 ( -0.452 -6.661 9.594) 11.688 7.967 ( -14.506 -4.130 9.522) 17.837 8.090 ( -9.530 -3.277 -1.512) 10.190 8.195 ( 19.143 11.110 -10.543) 24.516 8.671 ( -1.724 1.883 -6.968) 7.421 9.133 ( 6.188 4.600 -18.982) 20.488 9.343 ( -3.279 7.223 -17.338) 19.067 9.731 ( 6.982 2.912 -10.251) 12.740 9.936 ( -4.927 -0.635 -14.629) 15.450 10.927 ( 12.144 1.872 2.167) 12.477 11.171 ( 12.426 -0.683 4.902) 13.375 11.241 ( -0.523 -2.375 10.599) 10.874 11.372 ( -10.662 -3.471 7.135) 13.291 11.859 ( -4.802 -9.535 -6.356) 12.425 12.183 ( -14.779 -10.469 -4.890) 18.760 12.578 ( 2.012 4.986 2.079) 5.765 12.700 ( -4.157 6.467 -2.902) 8.217 18.151 ( 0.171 -0.168 -8.408) 8.411 18.159 ( -0.090 -0.247 -8.231) 8.235 19.162 ( 7.244 2.128 27.466) 28.485 19.522 ( -11.307 0.614 23.081) 25.709 20.202 ( 7.111 -5.829 -0.785) 9.229 20.498 ( -5.512 -7.342 -7.621) 11.932 20.714 ( -1.907 3.441 -13.482) 14.044 20.760 ( -4.309 1.831 -7.735) 9.042 ======================= Grid point 256 (54/75) ======================= q-point: (-0.50 0.12 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -1.853 1.220 8.986) 9.256 2.289 ( 1.853 1.220 8.986) 9.256 2.598 ( -4.419 4.519 3.903) 7.429 2.598 ( 4.419 4.519 3.903) 7.429 2.980 ( -5.380 -0.519 -6.505) 8.457 2.980 ( 5.380 -0.519 -6.505) 8.457 3.412 ( -10.693 1.098 0.929) 10.790 3.412 ( 10.693 1.098 0.929) 10.790 3.805 ( -1.937 0.213 4.175) 4.607 3.805 ( 1.937 0.213 4.175) 4.607 4.263 ( -3.375 -2.487 -0.841) 4.276 4.263 ( 3.375 -2.487 -0.841) 4.276 4.424 ( -4.620 3.202 8.013) 9.788 4.424 ( 4.620 3.202 8.013) 9.788 4.811 ( -7.262 5.770 5.564) 10.816 4.811 ( 7.262 5.770 5.564) 10.816 5.025 ( -15.910 -3.923 8.361) 18.396 5.025 ( 15.910 -3.923 8.361) 18.396 5.255 ( -8.175 5.106 10.313) 14.116 5.255 ( 8.175 5.106 10.313) 14.116 5.471 ( -16.270 -2.462 13.838) 21.500 5.471 ( 16.270 -2.462 13.838) 21.500 6.026 ( -11.176 1.111 -2.466) 11.499 6.026 ( 11.176 1.111 -2.466) 11.499 6.371 ( -2.924 0.292 7.170) 7.749 6.371 ( 2.924 0.292 7.170) 7.749 6.939 ( -11.252 -6.034 -10.058) 16.254 6.939 ( 11.252 -6.034 -10.058) 16.254 7.638 ( -11.382 -6.399 9.290) 16.025 7.638 ( 11.382 -6.399 9.290) 16.025 7.834 ( -12.566 -3.328 -1.520) 13.088 7.834 ( 12.566 -3.328 -1.520) 13.088 8.546 ( -12.490 8.179 -5.637) 15.959 8.546 ( 12.490 8.179 -5.637) 15.959 9.250 ( -5.832 5.174 -20.375) 21.816 9.250 ( 5.832 5.174 -20.375) 21.816 9.844 ( -4.960 1.184 -13.060) 14.020 9.844 ( 4.960 1.184 -13.060) 14.020 11.133 ( -9.564 -2.495 9.957) 14.030 11.133 ( 9.564 -2.495 9.957) 14.030 11.290 ( -2.120 -0.700 5.457) 5.896 11.290 ( 2.120 -0.700 5.457) 5.896 11.920 ( -10.677 -10.700 -9.356) 17.777 11.920 ( 10.677 -10.700 -9.356) 17.777 12.628 ( -3.197 6.814 -0.618) 7.552 12.628 ( 3.197 6.814 -0.618) 7.552 18.156 ( -0.233 -0.250 -8.308) 8.315 18.156 ( 0.233 -0.250 -8.308) 8.315 19.322 ( -9.345 1.542 26.219) 27.877 19.322 ( 9.345 1.542 26.219) 27.877 20.355 ( -8.376 -7.286 -1.774) 11.242 20.355 ( 8.376 -7.286 -1.774) 11.242 20.709 ( -1.304 3.620 -13.565) 14.100 20.709 ( 1.304 3.620 -13.565) 14.100 ======================= Grid point 263 (55/75) ======================= q-point: ( 0.25 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 7.014 7.014 14.148) 17.279 2.246 ( 4.436 4.436 12.933) 14.374 2.489 ( 4.827 4.827 5.505) 8.770 2.716 ( 2.555 2.555 -3.619) 5.114 2.746 ( 3.364 3.364 1.491) 4.986 2.963 ( 0.714 0.714 -4.575) 4.685 3.112 ( 4.827 4.827 -3.442) 7.645 3.640 ( 7.991 7.991 -4.020) 11.995 3.736 ( 3.405 3.405 -7.121) 8.596 3.829 ( 3.889 3.889 8.741) 10.327 4.152 ( -2.120 -2.120 9.387) 9.854 4.305 ( -1.434 -1.434 -2.115) 2.930 4.323 ( 0.436 0.436 8.151) 8.174 4.482 ( 4.961 4.961 -4.655) 8.420 4.707 ( 6.807 6.807 8.679) 12.961 4.712 ( 5.792 5.792 9.804) 12.776 4.948 ( -3.081 -3.081 18.096) 18.613 5.041 ( 1.227 1.227 17.486) 17.572 5.165 ( 1.666 1.666 14.902) 15.087 5.387 ( 1.342 1.342 3.502) 3.983 5.517 ( -15.724 -15.724 5.748) 22.968 5.618 ( 1.612 1.612 5.244) 5.718 6.143 ( -3.608 -3.608 -7.737) 9.268 6.234 ( -5.879 -5.879 16.244) 18.248 6.414 ( -1.185 -1.185 3.578) 3.951 6.539 ( 3.790 3.790 -9.412) 10.831 6.660 ( -1.567 -1.567 0.290) 2.235 7.094 ( -4.739 -4.739 -7.202) 9.838 7.111 ( 8.526 8.526 2.030) 12.228 7.489 ( -7.734 -7.734 4.415) 11.794 8.049 ( 17.517 17.517 -5.073) 25.286 8.087 ( -10.112 -10.112 6.991) 15.918 8.195 ( -6.224 -6.224 -7.808) 11.766 8.675 ( 1.488 1.488 -10.958) 11.158 9.119 ( 5.814 5.814 -17.846) 19.649 9.492 ( 5.083 5.083 -14.500) 16.185 9.690 ( 6.162 6.162 -9.615) 12.977 9.978 ( -3.129 -3.129 -14.866) 15.511 10.842 ( 6.826 6.826 -3.493) 10.266 10.963 ( 10.131 10.131 3.684) 14.793 11.227 ( -3.321 -3.321 11.692) 12.600 11.440 ( -7.472 -7.472 6.936) 12.640 11.831 ( -11.593 -11.593 1.405) 16.455 12.225 ( -13.691 -13.691 -0.032) 19.362 12.615 ( 3.960 3.960 -1.755) 5.869 12.816 ( 0.521 0.521 -6.418) 6.460 18.148 ( -0.077 -0.077 -8.300) 8.301 18.156 ( -0.130 -0.130 -8.268) 8.270 19.113 ( 4.666 4.666 27.990) 28.757 19.683 ( -6.225 -6.225 23.290) 24.898 20.032 ( -0.153 -0.153 -1.676) 1.690 20.475 ( -5.521 -5.521 -9.568) 12.349 20.767 ( -0.113 -0.113 -13.158) 13.159 20.832 ( -2.727 -2.727 -5.738) 6.914 ======================= Grid point 264 (56/75) ======================= q-point: ( 0.38 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 3.072 2.389 7.331) 8.299 2.308 ( 1.555 1.092 10.318) 10.492 2.616 ( 6.860 8.424 7.686) 13.308 2.770 ( 0.173 7.050 1.617) 7.235 2.830 ( 7.430 0.644 -3.883) 8.408 3.001 ( 2.306 -0.737 -4.588) 5.188 3.235 ( 8.590 4.671 -0.389) 9.786 3.692 ( -2.232 4.737 -3.668) 6.393 3.769 ( -3.958 4.686 -3.207) 6.922 3.843 ( -1.323 0.395 3.439) 3.705 4.124 ( 4.830 -5.467 4.553) 8.600 4.260 ( -2.410 -2.521 -1.917) 3.980 4.356 ( 4.141 -5.441 2.384) 7.241 4.627 ( 2.052 9.325 10.489) 14.184 4.706 ( -0.177 8.884 15.492) 17.859 4.879 ( 3.684 1.180 13.024) 13.587 5.042 ( 7.853 -4.469 18.024) 20.162 5.054 ( 6.228 0.249 12.957) 14.378 5.138 ( -13.073 -4.699 8.696) 16.390 5.279 ( 3.370 3.744 13.287) 14.210 5.379 ( -3.235 -4.909 13.826) 15.024 5.654 ( 0.926 5.247 2.842) 6.039 6.085 ( -6.325 -1.587 11.014) 12.800 6.147 ( -2.439 1.498 0.216) 2.871 6.340 ( -0.271 4.219 -5.709) 7.104 6.585 ( -1.558 2.541 -3.557) 4.640 6.632 ( 0.026 -2.515 0.816) 2.644 7.008 ( -5.077 -0.306 -14.615) 15.474 7.320 ( -0.747 -12.176 7.875) 14.520 7.381 ( 13.911 -6.685 1.720) 15.529 7.843 ( -14.448 -8.900 5.486) 17.834 7.958 ( -12.292 -9.538 -1.312) 15.613 8.488 ( 17.966 16.141 -8.635) 25.649 8.716 ( 1.936 2.659 -10.004) 10.531 9.243 ( 7.297 7.013 -19.573) 22.035 9.517 ( -2.771 9.328 -15.875) 18.620 9.798 ( 4.794 3.587 -11.614) 13.066 9.923 ( -2.507 -0.563 -14.294) 14.523 10.967 ( 6.206 1.927 1.016) 6.577 11.155 ( 2.472 -1.979 10.543) 11.008 11.207 ( 5.343 0.876 5.924) 8.026 11.279 ( -6.417 -5.837 5.067) 10.046 11.650 ( -6.113 -11.424 -2.140) 13.132 11.946 ( -14.792 -13.298 -1.092) 19.920 12.690 ( 3.755 5.818 -5.690) 8.962 12.803 ( -1.716 4.031 -7.844) 8.984 18.147 ( 0.046 -0.213 -8.248) 8.251 18.153 ( -0.180 -0.318 -8.204) 8.212 19.221 ( 6.489 3.830 28.076) 29.070 19.528 ( -8.924 -0.373 26.451) 27.918 20.085 ( 4.998 -5.257 -1.129) 7.341 20.349 ( -7.313 -7.951 -3.706) 11.421 20.763 ( -0.126 1.791 -14.751) 14.860 20.789 ( -1.664 1.000 -11.407) 11.571 ======================= Grid point 265 (57/75) ======================= q-point: (-0.50 0.25 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -1.055 0.733 7.442) 7.552 2.310 ( 1.055 0.733 7.442) 7.552 2.722 ( -4.200 8.023 3.627) 9.756 2.722 ( 4.200 8.023 3.627) 9.756 2.978 ( -5.412 0.371 -4.693) 7.173 2.978 ( 5.412 0.371 -4.693) 7.173 3.468 ( -14.785 4.418 3.349) 15.790 3.468 ( 14.785 4.418 3.349) 15.790 3.793 ( -3.372 -0.642 -3.541) 4.931 3.793 ( 3.372 -0.642 -3.541) 4.931 4.214 ( -2.855 -2.614 -2.014) 4.364 4.214 ( 2.855 -2.614 -2.014) 4.364 4.514 ( -9.944 4.108 11.499) 15.747 4.514 ( 9.944 4.108 11.499) 15.747 4.812 ( -11.664 -3.521 11.560) 16.795 4.812 ( 11.664 -3.521 11.560) 16.795 4.998 ( -5.766 -0.249 19.030) 19.886 4.998 ( 5.766 -0.249 19.030) 19.886 5.276 ( -6.614 -7.209 15.907) 18.675 5.276 ( 6.614 -7.209 15.907) 18.675 5.525 ( -15.069 11.991 4.281) 19.728 5.525 ( 15.069 11.991 4.281) 19.728 6.047 ( -4.095 1.637 6.840) 8.139 6.047 ( 4.095 1.637 6.840) 8.139 6.455 ( -8.203 8.626 -3.199) 12.326 6.455 ( 8.203 8.626 -3.199) 12.326 6.786 ( -13.070 -9.290 -7.338) 17.635 6.786 ( 13.070 -9.290 -7.338) 17.635 7.494 ( -11.822 -8.305 3.438) 14.851 7.494 ( 11.822 -8.305 3.438) 14.851 7.713 ( -10.882 -8.921 -0.149) 14.072 7.713 ( 10.882 -8.921 -0.149) 14.072 8.704 ( -4.640 6.946 -7.460) 11.199 8.704 ( 4.640 6.946 -7.460) 11.199 9.400 ( -8.316 9.974 -18.648) 22.724 9.400 ( 8.316 9.974 -18.648) 22.724 9.873 ( -3.066 1.648 -13.303) 13.751 9.873 ( 3.066 1.648 -13.303) 13.751 11.076 ( -5.764 -2.832 9.199) 11.219 11.076 ( 5.764 -2.832 9.199) 11.219 11.271 ( -3.277 -1.366 3.506) 4.990 11.271 ( 3.277 -1.366 3.506) 4.990 11.687 ( -10.355 -12.496 -3.396) 16.580 11.687 ( 10.355 -12.496 -3.396) 16.580 12.756 ( -3.048 5.907 -7.601) 10.097 12.756 ( 3.048 5.907 -7.601) 10.097 18.150 ( -0.171 -0.324 -8.206) 8.214 18.150 ( 0.171 -0.324 -8.206) 8.214 19.362 ( -8.097 2.390 27.696) 28.954 19.362 ( 8.097 2.390 27.696) 28.954 20.206 ( -7.180 -7.562 -1.260) 10.503 20.206 ( 7.180 -7.562 -1.260) 10.503 20.768 ( -0.640 2.245 -14.281) 14.470 20.768 ( 0.640 2.245 -14.281) 14.470 ======================= Grid point 273 (58/75) ======================= q-point: ( 0.38 0.38 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 0.947 0.947 5.270) 5.438 2.321 ( 0.162 0.162 7.882) 7.885 2.793 ( 7.794 7.794 8.237) 13.760 2.883 ( 3.088 3.088 4.179) 6.045 2.883 ( 5.311 5.311 -6.148) 9.706 3.000 ( 1.022 1.022 -4.912) 5.120 3.355 ( 7.536 7.536 2.644) 10.981 3.721 ( -7.982 -7.982 -2.656) 11.597 3.735 ( 2.845 2.845 -8.859) 9.730 3.973 ( -1.014 -1.014 8.042) 8.168 4.052 ( 6.951 6.951 0.754) 9.859 4.220 ( -2.140 -2.140 -6.029) 6.746 4.268 ( -0.550 -0.550 -0.449) 0.898 4.782 ( -9.776 -9.776 8.713) 16.342 4.811 ( 4.803 4.803 24.941) 25.850 4.881 ( -0.766 -0.766 21.728) 21.755 4.914 ( 0.976 0.976 16.104) 16.163 4.945 ( -5.271 -5.271 22.063) 23.289 5.052 ( -0.326 -0.326 18.868) 18.874 5.253 ( -7.406 -7.406 17.160) 20.104 5.525 ( 14.379 14.379 7.465) 21.662 5.820 ( 10.382 10.382 4.765) 15.436 5.990 ( -5.900 -5.900 15.688) 17.769 6.278 ( 8.557 8.557 -3.734) 12.664 6.362 ( -1.940 -1.940 -3.490) 4.440 6.599 ( 2.060 2.060 -8.287) 8.784 6.644 ( 0.124 0.124 -4.222) 4.226 6.996 ( -12.324 -12.324 14.296) 22.542 7.104 ( 3.149 3.149 -23.388) 23.808 7.348 ( 3.801 3.801 3.561) 6.448 7.624 ( -13.450 -13.450 -1.244) 19.063 7.746 ( -11.961 -11.961 -0.205) 16.917 8.730 ( 7.864 7.864 -7.473) 13.399 8.768 ( 2.571 2.571 -11.329) 11.898 9.412 ( 10.256 10.256 -17.398) 22.650 9.645 ( 2.708 2.708 -13.697) 14.223 9.854 ( 2.280 2.280 -12.394) 12.807 9.915 ( -0.424 -0.424 -13.416) 13.430 11.002 ( 1.933 1.933 2.335) 3.595 11.123 ( -0.691 -0.691 10.958) 11.001 11.161 ( -4.420 -4.420 2.399) 6.696 11.286 ( 5.430 5.430 3.085) 8.275 11.439 ( -9.514 -9.514 -0.980) 13.491 11.692 ( -12.596 -12.596 0.491) 17.820 12.787 ( 4.103 4.103 -10.115) 11.661 12.852 ( 1.013 1.013 -10.769) 10.864 18.144 ( -0.092 -0.092 -8.135) 8.136 18.148 ( -0.244 -0.244 -8.136) 8.143 19.306 ( 4.946 4.946 28.958) 29.791 19.493 ( -3.423 -3.423 29.688) 30.080 20.031 ( 0.078 0.078 -2.088) 2.091 20.201 ( -7.168 -7.168 -1.735) 10.285 20.787 ( 0.757 0.757 -15.219) 15.257 20.799 ( 0.096 0.096 -13.795) 13.796 ======================= Grid point 274 (59/75) ======================= q-point: (-0.50 0.38 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -0.581 0.022 5.814) 5.843 2.316 ( 0.581 0.022 5.814) 5.843 2.880 ( -2.349 7.100 4.023) 8.492 2.880 ( 2.349 7.100 4.023) 8.492 2.994 ( -3.549 1.423 -4.236) 5.707 2.994 ( 3.549 1.423 -4.236) 5.707 3.530 ( -10.457 0.466 0.971) 10.512 3.530 ( 10.457 0.466 0.971) 10.512 3.841 ( -7.545 6.749 -1.415) 10.221 3.841 ( 7.545 6.749 -1.415) 10.221 4.173 ( -2.453 -1.122 -4.844) 5.545 4.173 ( 2.453 -1.122 -4.844) 5.545 4.459 ( -17.540 -9.572 4.278) 20.435 4.459 ( 17.540 -9.572 4.278) 20.435 4.833 ( -1.594 5.303 24.739) 25.351 4.833 ( 1.594 5.303 24.739) 25.351 4.957 ( -3.745 -3.718 26.292) 26.817 4.957 ( 3.745 -3.718 26.292) 26.817 5.117 ( -6.671 -6.637 17.934) 20.253 5.117 ( 6.671 -6.637 17.934) 20.253 5.769 ( -10.813 9.708 8.953) 17.069 5.769 ( 10.813 9.708 8.953) 17.069 6.123 ( -13.579 7.308 2.790) 15.671 6.123 ( 13.579 7.308 2.790) 15.671 6.583 ( -9.152 -9.357 -2.065) 13.250 6.583 ( 9.152 -9.357 -2.065) 13.250 6.687 ( -11.241 11.941 -4.388) 16.977 6.687 ( 11.241 11.941 -4.388) 16.977 7.324 ( -14.098 -9.324 -9.436) 19.357 7.324 ( 14.098 -9.324 -9.436) 19.357 7.521 ( -10.205 -9.525 1.507) 14.041 7.521 ( 10.205 -9.525 1.507) 14.041 8.798 ( -0.152 2.943 -10.196) 10.613 8.798 ( 0.152 2.943 -10.196) 10.613 9.596 ( -7.330 9.068 -13.594) 17.910 9.596 ( 7.330 9.068 -13.594) 17.910 9.895 ( -1.812 0.343 -12.632) 12.766 9.895 ( 1.812 0.343 -12.632) 12.766 11.051 ( -3.612 0.868 5.546) 6.675 11.051 ( 3.612 0.868 5.546) 6.675 11.227 ( -7.707 -3.682 1.678) 8.705 11.227 ( 7.707 -3.682 1.678) 8.705 11.474 ( -9.676 -8.453 1.003) 12.888 11.474 ( 9.676 -8.453 1.003) 12.888 12.844 ( -1.750 3.104 -11.624) 12.158 12.844 ( 1.750 3.104 -11.624) 12.158 18.144 ( -0.095 -0.208 -8.099) 8.102 18.144 ( 0.095 -0.208 -8.099) 8.102 19.406 ( -5.179 1.939 29.879) 30.386 19.406 ( 5.179 1.939 29.879) 30.386 20.082 ( -4.794 -4.817 -1.580) 6.977 20.082 ( 4.794 -4.817 -1.580) 6.977 20.797 ( -0.320 0.859 -14.966) 14.994 20.797 ( 0.320 0.859 -14.966) 14.994 ======================= Grid point 287 (60/75) ======================= q-point: (-0.50 -0.50 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -0.000 -0.000 5.180) 5.180 2.315 ( 0.000 0.000 5.180) 5.180 2.947 ( 0.000 0.000 4.761) 4.761 2.947 ( 0.000 0.000 4.761) 4.761 3.023 ( 0.000 0.000 -4.921) 4.921 3.023 ( 0.000 0.000 -4.921) 4.921 3.518 ( 0.000 0.000 -2.639) 2.639 3.518 ( 0.000 0.000 -2.639) 2.639 3.955 ( 0.000 0.000 3.060) 3.060 3.955 ( 0.000 0.000 3.060) 3.060 4.195 ( 0.000 0.000 2.239) 2.239 4.195 ( 0.000 0.000 2.239) 2.239 4.284 ( 0.000 0.000 -6.464) 6.464 4.284 ( 0.000 0.000 -6.464) 6.464 4.893 ( 0.000 0.000 30.186) 30.186 4.893 ( 0.000 0.000 30.186) 30.186 4.925 ( 0.000 0.000 28.924) 28.924 4.925 ( 0.000 0.000 28.924) 28.924 5.045 ( -0.000 -0.000 17.500) 17.500 5.045 ( 0.000 0.000 17.500) 17.500 5.855 ( 0.000 0.000 14.146) 14.146 5.855 ( 0.000 0.000 14.146) 14.146 6.277 ( -0.000 -0.000 -9.259) 9.259 6.277 ( 0.000 0.000 -9.259) 9.259 6.414 ( 0.000 0.000 5.944) 5.944 6.414 ( 0.000 0.000 5.944) 5.944 6.870 ( -0.000 -0.000 6.823) 6.823 6.870 ( 0.000 0.000 6.823) 6.823 7.182 ( -0.000 -0.000 -27.060) 27.060 7.182 ( 0.000 0.000 -27.060) 27.060 7.419 ( 0.000 0.000 4.274) 4.274 7.419 ( 0.000 0.000 4.274) 4.274 8.825 ( 0.000 0.000 -11.604) 11.604 8.825 ( 0.000 0.000 -11.604) 11.604 9.697 ( 0.000 0.000 -11.117) 11.117 9.697 ( 0.000 0.000 -11.117) 11.117 9.891 ( -0.000 -0.000 -11.419) 11.419 9.891 ( 0.000 0.000 -11.419) 11.419 11.102 ( -0.000 -0.000 -3.597) 3.597 11.102 ( 0.000 0.000 -3.597) 3.597 11.142 ( 0.000 0.000 7.143) 7.143 11.142 ( 0.000 0.000 7.143) 7.143 11.394 ( -0.000 -0.000 3.048) 3.048 11.394 ( 0.000 0.000 3.048) 3.048 12.874 ( 0.000 0.000 -12.931) 12.931 12.874 ( 0.000 0.000 -12.931) 12.931 18.142 ( 0.000 0.000 -8.053) 8.053 18.142 ( 0.000 0.000 -8.053) 8.053 19.426 ( 0.000 0.000 31.161) 31.161 19.426 ( 0.000 0.000 31.161) 31.161 20.034 ( 0.000 0.000 -2.157) 2.157 20.034 ( 0.000 0.000 -2.157) 2.157 20.804 ( 0.000 0.000 -15.211) 15.211 20.804 ( 0.000 0.000 -15.211) 15.211 ======================= Grid point 324 (61/75) ======================= q-point: ( 0.00 0.00 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 0.000 0.000 15.766) 15.766 2.162 ( 0.000 0.000 15.766) 15.766 2.341 ( 0.000 0.000 -2.344) 2.344 2.671 ( 0.000 -0.000 -1.766) 1.766 2.671 ( 0.000 0.000 -1.766) 1.766 2.819 ( -0.000 -0.000 -0.026) 0.026 2.859 ( -0.000 -0.000 -9.797) 9.797 2.859 ( 0.000 0.000 -9.797) 9.797 3.242 ( -0.000 -0.000 4.478) 4.478 3.603 ( 0.000 0.000 -3.453) 3.453 4.120 ( 0.000 0.000 1.488) 1.488 4.120 ( -0.000 -0.000 1.488) 1.488 4.442 ( 0.000 0.000 -1.474) 1.474 4.442 ( 0.000 0.000 -1.474) 1.474 4.607 ( 0.000 0.000 1.179) 1.179 5.108 ( 0.000 0.000 27.195) 27.195 5.149 ( 0.000 0.000 -5.681) 5.681 5.149 ( 0.000 0.000 -5.681) 5.681 5.382 ( -0.000 0.000 9.274) 9.274 5.382 ( -0.000 -0.000 9.274) 9.274 5.790 ( 0.000 0.000 -9.267) 9.267 5.833 ( -0.000 -0.000 4.729) 4.729 6.052 ( 0.000 0.000 -3.651) 3.651 6.208 ( 0.000 0.000 -5.415) 5.415 6.208 ( 0.000 0.000 -5.415) 5.415 6.325 ( 0.000 0.000 2.216) 2.216 6.806 ( -0.000 -0.000 -7.010) 7.010 6.820 ( 0.000 0.000 12.363) 12.363 6.820 ( 0.000 0.000 12.363) 12.363 7.743 ( 0.000 0.000 1.936) 1.936 8.191 ( 0.000 0.000 -10.711) 10.711 8.191 ( 0.000 0.000 -10.711) 10.711 8.528 ( -0.000 -0.000 -1.125) 1.125 8.835 ( 0.000 0.000 1.345) 1.345 8.835 ( 0.000 0.000 1.345) 1.345 9.024 ( 0.000 0.000 -5.557) 5.557 9.081 ( 0.000 0.000 -1.736) 1.736 9.975 ( 0.000 0.000 -6.020) 6.020 10.333 ( 0.000 0.000 1.078) 1.078 10.333 ( 0.000 -0.000 1.078) 1.078 11.563 ( 0.000 0.000 4.217) 4.217 11.566 ( 0.000 0.000 -0.465) 0.465 12.640 ( 0.000 0.000 3.733) 3.733 12.687 ( -0.000 -0.000 2.026) 2.026 12.838 ( 0.000 -0.000 0.400) 0.400 12.838 ( 0.000 0.000 0.400) 0.400 18.035 ( 0.000 0.000 -3.187) 3.187 18.035 ( -0.000 0.000 -3.187) 3.187 19.429 ( -0.000 -0.000 23.449) 23.449 20.038 ( 0.000 0.000 -0.353) 0.353 20.038 ( 0.000 0.000 -0.353) 0.353 20.137 ( 0.000 0.000 -20.884) 20.884 20.836 ( 0.000 0.000 -0.414) 0.414 21.193 ( 0.000 0.000 0.188) 0.188 ======================= Grid point 325 (62/75) ======================= q-point: ( 0.12 0.00 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 3.693 0.000 13.806) 14.291 2.230 ( 6.672 0.000 12.527) 14.193 2.357 ( 1.714 0.000 -2.190) 2.781 2.650 ( 0.377 0.000 1.861) 1.899 2.750 ( 7.498 0.000 0.939) 7.557 2.830 ( 0.525 0.000 -5.886) 5.910 2.904 ( 4.716 0.000 -10.315) 11.342 2.964 ( 2.818 0.000 -2.331) 3.657 3.278 ( 10.921 0.000 1.927) 11.090 3.600 ( 0.324 0.000 -3.553) 3.568 4.128 ( 0.788 0.000 1.457) 1.656 4.232 ( 9.006 0.000 2.608) 9.375 4.411 ( -3.054 0.000 -2.245) 3.790 4.504 ( 7.683 0.000 -1.538) 7.836 4.589 ( -1.601 0.000 1.197) 1.999 4.939 ( -9.703 0.000 17.158) 19.712 5.169 ( 1.938 0.000 -5.924) 6.233 5.233 ( -1.690 0.000 -0.965) 1.947 5.385 ( -0.043 0.000 11.623) 11.623 5.386 ( 0.793 0.000 10.048) 10.079 5.693 ( -12.055 0.000 -1.523) 12.151 6.019 ( 20.583 0.000 -3.233) 20.835 6.108 ( 8.128 0.000 -5.615) 9.879 6.180 ( -6.227 0.000 0.709) 6.267 6.358 ( 5.084 0.000 0.386) 5.099 6.403 ( 17.140 0.000 -5.558) 18.018 6.751 ( -3.431 0.000 -2.387) 4.180 6.773 ( -4.450 0.000 10.565) 11.464 6.837 ( 0.803 0.000 8.467) 8.505 7.609 ( -11.971 0.000 1.718) 12.094 8.130 ( -6.288 0.000 -8.461) 10.542 8.218 ( 2.679 0.000 -8.948) 9.340 8.477 ( -5.460 0.000 -1.164) 5.583 8.729 ( -4.770 0.000 -3.433) 5.877 8.786 ( -4.605 0.000 2.791) 5.385 9.095 ( 0.771 0.000 -3.672) 3.752 9.200 ( 12.146 0.000 -2.965) 12.502 9.941 ( -3.445 0.000 -5.980) 6.902 10.411 ( 7.983 0.000 0.849) 8.028 10.481 ( 14.256 0.000 0.627) 14.270 11.537 ( -2.614 0.000 4.278) 5.013 11.586 ( 1.758 0.000 -0.123) 1.762 12.544 ( -14.052 0.000 2.029) 14.198 12.625 ( -2.110 0.000 3.242) 3.868 12.772 ( -6.280 0.000 0.288) 6.287 12.801 ( -3.717 0.000 0.168) 3.721 18.034 ( -0.051 0.000 -3.204) 3.205 18.040 ( 0.439 0.000 -3.143) 3.174 19.453 ( 2.457 0.000 23.167) 23.297 20.013 ( -2.504 0.000 1.178) 2.767 20.058 ( 2.127 0.000 -0.478) 2.180 20.152 ( 1.489 0.000 -20.377) 20.431 20.774 ( -6.050 0.000 -1.458) 6.223 21.126 ( -6.698 0.000 0.652) 6.730 ======================= Grid point 326 (63/75) ======================= q-point: ( 0.25 0.00 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 4.647 0.000 10.360) 11.355 2.394 ( 9.547 0.000 7.835) 12.350 2.408 ( 3.562 0.000 -2.250) 4.213 2.646 ( -2.201 0.000 6.421) 6.788 2.823 ( -3.291 0.000 -8.804) 9.399 2.899 ( 5.902 0.000 1.367) 6.059 3.016 ( 9.507 0.000 0.634) 9.528 3.056 ( 11.324 0.000 -6.432) 13.023 3.636 ( 3.744 0.000 -3.102) 4.863 3.671 ( 24.299 0.000 2.671) 24.446 4.148 ( 1.405 0.000 0.182) 1.417 4.337 ( -4.294 0.000 -3.981) 5.855 4.350 ( 2.492 0.000 1.830) 3.092 4.567 ( 0.156 0.000 1.916) 1.922 4.755 ( -8.036 0.000 11.109) 13.710 4.784 ( 19.860 0.000 1.071) 19.889 5.124 ( -8.034 0.000 0.985) 8.094 5.149 ( -10.580 0.000 0.623) 10.599 5.362 ( 1.516 0.000 3.384) 3.708 5.411 ( 1.349 0.000 10.972) 11.055 5.526 ( -1.187 0.000 -2.464) 2.735 5.966 ( -15.402 0.000 1.601) 15.485 6.155 ( 1.496 0.000 3.518) 3.823 6.481 ( 6.201 0.000 4.017) 7.388 6.513 ( 17.453 0.000 -5.567) 18.319 6.608 ( 0.336 0.000 -7.179) 7.187 6.622 ( -9.468 0.000 -0.567) 9.485 6.681 ( -3.774 0.000 4.756) 6.071 7.137 ( 33.626 0.000 7.143) 34.376 7.398 ( -6.804 0.000 -0.442) 6.818 7.979 ( -7.521 0.000 -4.798) 8.921 8.265 ( 0.577 0.000 -3.569) 3.616 8.314 ( -11.404 0.000 -1.637) 11.521 8.689 ( -4.147 0.000 3.787) 5.616 8.707 ( 1.989 0.000 -7.770) 8.020 9.080 ( -3.158 0.000 -7.119) 7.788 9.419 ( 9.997 0.000 -2.523) 10.310 9.850 ( -5.672 0.000 -6.011) 8.265 10.630 ( 14.274 0.000 0.512) 14.284 10.827 ( 20.375 0.000 -0.055) 20.375 11.474 ( -3.381 0.000 4.500) 5.628 11.607 ( -0.504 0.000 0.929) 1.057 12.191 ( -20.937 0.000 0.864) 20.955 12.489 ( -13.153 0.000 -0.754) 13.175 12.674 ( -2.492 0.000 2.543) 3.560 12.711 ( -4.951 0.000 0.307) 4.961 18.034 ( 0.076 0.000 -3.226) 3.227 18.048 ( 0.346 0.000 -3.069) 3.089 19.520 ( 4.380 0.000 22.177) 22.605 19.944 ( -4.556 0.000 5.443) 7.098 20.122 ( 4.501 0.000 -1.386) 4.709 20.197 ( 3.315 0.000 -18.204) 18.503 20.626 ( -8.602 0.000 -4.326) 9.629 20.949 ( -11.205 0.000 0.986) 11.248 ======================= Grid point 327 (64/75) ======================= q-point: ( 0.38 0.00 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 4.531 0.000 8.691) 9.801 2.490 ( 4.778 0.000 -2.602) 5.440 2.532 ( -0.030 0.000 12.369) 12.369 2.607 ( 1.537 0.000 0.074) 1.539 2.762 ( -0.627 0.000 -9.262) 9.283 2.943 ( -1.501 0.000 -2.436) 2.862 3.275 ( 13.826 0.000 0.671) 13.842 3.292 ( 11.405 0.000 -0.396) 11.412 3.749 ( 7.766 0.000 -1.059) 7.838 3.993 ( 3.254 0.000 12.061) 12.492 4.232 ( 7.955 0.000 -11.388) 13.891 4.271 ( -0.744 0.000 -0.227) 0.778 4.347 ( -2.014 0.000 0.323) 2.040 4.615 ( 3.819 0.000 5.061) 6.340 4.732 ( 9.300 0.000 6.050) 11.095 4.798 ( -19.917 0.000 -0.734) 19.930 4.954 ( -8.961 0.000 1.710) 9.123 5.166 ( 16.991 0.000 2.821) 17.224 5.422 ( -0.585 0.000 8.674) 8.694 5.501 ( 3.839 0.000 -5.250) 6.503 5.596 ( 3.331 0.000 7.659) 8.352 5.632 ( -7.332 0.000 2.304) 7.686 6.093 ( -8.135 0.000 13.818) 16.035 6.259 ( -21.421 0.000 -5.020) 22.002 6.532 ( -0.490 0.000 5.689) 5.710 6.574 ( -1.703 0.000 -2.691) 3.185 6.701 ( 5.610 0.000 -2.624) 6.193 6.814 ( 6.518 0.000 -5.970) 8.839 7.418 ( 9.376 0.000 -3.659) 10.065 7.766 ( 19.178 0.000 12.788) 23.051 7.982 ( 17.316 0.000 -7.657) 18.934 8.041 ( -16.402 0.000 -2.121) 16.539 8.183 ( -9.060 0.000 3.424) 9.685 8.657 ( -1.146 0.000 5.752) 5.865 8.773 ( 3.962 0.000 -10.597) 11.313 8.958 ( -8.831 0.000 -13.935) 16.498 9.572 ( 5.740 0.000 -3.432) 6.687 9.739 ( -5.368 0.000 -5.903) 7.979 10.938 ( 16.865 0.000 0.718) 16.881 11.219 ( 18.041 0.000 0.676) 18.054 11.430 ( -0.422 0.000 5.094) 5.111 11.537 ( -6.421 0.000 4.778) 8.004 11.816 ( -15.433 0.000 -4.659) 16.121 12.167 ( -19.120 0.000 -3.983) 19.531 12.637 ( -2.301 0.000 1.145) 2.570 12.642 ( -1.280 0.000 2.863) 3.136 18.038 ( 0.319 0.000 -3.197) 3.213 18.051 ( -0.103 0.000 -3.055) 3.057 19.617 ( 5.530 0.000 20.054) 20.803 19.844 ( -5.745 0.000 11.139) 12.533 20.221 ( 5.374 0.000 -7.510) 9.235 20.294 ( 7.313 0.000 -9.587) 12.058 20.464 ( -7.849 0.000 -8.082) 11.266 20.714 ( -12.727 0.000 0.069) 12.727 ======================= Grid point 328 (65/75) ======================= q-point: (-0.50 0.00 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -4.558 0.000 9.093) 10.172 2.461 ( 4.558 0.000 9.093) 10.172 2.581 ( -4.252 0.000 -1.850) 4.637 2.581 ( 4.252 0.000 -1.850) 4.637 2.853 ( -6.919 0.000 -5.131) 8.614 2.853 ( 6.919 0.000 -5.131) 8.614 3.424 ( -0.275 0.000 0.936) 0.975 3.424 ( 0.275 0.000 0.936) 0.975 3.911 ( -8.088 0.000 3.217) 8.704 3.911 ( 8.088 0.000 3.217) 8.704 4.293 ( -3.416 0.000 1.407) 3.695 4.293 ( 3.416 0.000 1.407) 3.695 4.423 ( -13.067 0.000 -2.511) 13.306 4.423 ( 13.067 0.000 -2.511) 13.306 4.768 ( -7.945 0.000 3.025) 8.502 4.768 ( 7.945 0.000 3.025) 8.502 5.121 ( -24.292 0.000 0.697) 24.302 5.121 ( 24.292 0.000 0.697) 24.302 5.373 ( -5.253 0.000 4.394) 6.849 5.373 ( 5.253 0.000 4.394) 6.849 5.841 ( -17.857 0.000 5.614) 18.719 5.841 ( 17.857 0.000 5.614) 18.719 5.873 ( -16.383 0.000 5.414) 17.255 5.873 ( 16.383 0.000 5.414) 17.255 6.536 ( -1.447 0.000 -0.555) 1.550 6.536 ( 1.447 0.000 -0.555) 1.550 6.813 ( -4.607 0.000 -4.944) 6.758 6.813 ( 4.607 0.000 -4.944) 6.758 7.703 ( -17.797 0.000 -2.821) 18.019 7.703 ( 17.797 0.000 -2.821) 18.019 7.975 ( -10.860 0.000 6.937) 12.886 7.975 ( 10.860 0.000 6.937) 12.886 8.462 ( -21.069 0.000 4.457) 21.536 8.462 ( 21.069 0.000 4.457) 21.536 8.837 ( -3.044 0.000 -15.612) 15.906 8.837 ( 3.044 0.000 -15.612) 15.906 9.654 ( -3.604 0.000 -5.017) 6.178 9.654 ( 3.604 0.000 -5.017) 6.178 11.242 ( -13.267 0.000 1.237) 13.324 11.242 ( 13.267 0.000 1.237) 13.324 11.476 ( -4.098 0.000 9.080) 9.962 11.476 ( 4.098 0.000 9.080) 9.962 11.799 ( -16.221 0.000 -9.593) 18.845 11.799 ( 16.221 0.000 -9.593) 18.845 12.623 ( -0.508 0.000 2.204) 2.262 12.623 ( 0.508 0.000 2.204) 2.262 18.046 ( -0.394 0.000 -3.118) 3.143 18.046 ( 0.394 0.000 -3.118) 3.143 19.729 ( -5.991 0.000 16.363) 17.425 19.729 ( 5.991 0.000 16.363) 17.425 20.329 ( -6.130 0.000 -10.617) 12.259 20.329 ( 6.130 0.000 -10.617) 12.259 20.478 ( -11.325 0.000 -2.488) 11.595 20.478 ( 11.325 0.000 -2.488) 11.595 ======================= Grid point 334 (66/75) ======================= q-point: ( 0.12 0.12 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 4.057 4.057 14.029) 15.157 2.265 ( 4.327 4.327 9.153) 11.010 2.377 ( 2.264 2.264 -1.944) 3.745 2.652 ( 2.010 2.010 0.378) 2.868 2.737 ( -0.112 -0.112 4.067) 4.070 2.865 ( 1.937 1.937 -5.494) 6.139 2.878 ( -0.936 -0.936 -7.561) 7.676 3.150 ( 11.861 11.861 -3.310) 17.098 3.383 ( 14.309 14.309 1.252) 20.274 3.585 ( -0.789 -0.789 -3.931) 4.086 4.162 ( 0.817 0.817 1.709) 2.063 4.306 ( 6.080 6.080 3.038) 9.119 4.443 ( 3.067 3.067 -1.718) 4.666 4.472 ( -1.595 -1.595 -1.056) 2.491 4.586 ( 1.930 1.930 0.855) 2.860 4.843 ( -9.477 -9.477 10.113) 16.790 5.173 ( 1.092 1.092 -4.796) 5.038 5.251 ( 1.410 1.410 5.646) 5.988 5.353 ( -1.101 -1.101 8.826) 8.962 5.412 ( 1.056 1.056 13.001) 13.086 5.663 ( -2.898 -2.898 -2.093) 4.602 6.020 ( -8.755 -8.755 -2.396) 12.611 6.140 ( 3.807 3.807 -3.723) 6.545 6.283 ( -2.853 -2.853 -1.101) 4.182 6.377 ( 21.557 21.557 -5.096) 30.909 6.529 ( 6.133 6.133 -2.260) 8.963 6.741 ( -4.017 -4.017 11.445) 12.777 6.763 ( 3.207 3.207 -3.061) 5.471 6.870 ( 6.628 6.628 7.585) 12.058 7.480 ( -11.704 -11.704 1.434) 16.613 8.077 ( -6.639 -6.639 -5.325) 10.793 8.212 ( 0.662 0.662 -8.968) 9.017 8.429 ( -5.129 -5.129 -0.916) 7.311 8.721 ( 0.082 0.082 -5.582) 5.583 8.731 ( -4.776 -4.776 3.664) 7.684 9.126 ( 2.413 2.413 -5.191) 6.212 9.299 ( 8.479 8.479 -2.617) 12.273 9.909 ( -3.209 -3.209 -5.979) 7.506 10.493 ( 7.279 7.279 -0.239) 10.297 10.581 ( 10.779 10.779 1.216) 15.292 11.510 ( -2.570 -2.570 4.329) 5.653 11.598 ( 0.867 0.867 0.228) 1.247 12.413 ( -12.944 -12.944 2.211) 18.438 12.620 ( -1.004 -1.004 2.690) 3.041 12.671 ( -8.451 -8.451 0.272) 11.955 12.798 ( -1.683 -1.683 -0.409) 2.416 18.036 ( 0.021 0.021 -3.165) 3.165 18.041 ( 0.225 0.225 -3.151) 3.167 19.477 ( 2.436 2.436 22.917) 23.174 20.026 ( -0.539 -0.539 -0.523) 0.925 20.042 ( 0.208 0.208 2.898) 2.913 20.163 ( 1.189 1.189 -19.889) 19.960 20.720 ( -5.233 -5.233 -2.671) 7.868 21.065 ( -6.156 -6.156 0.843) 8.746 ======================= Grid point 335 (67/75) ======================= q-point: ( 0.25 0.12 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 3.581 3.104 9.483) 10.601 2.391 ( 6.476 0.911 4.627) 8.011 2.460 ( 6.890 4.486 1.364) 8.334 2.668 ( -2.685 1.631 4.462) 5.457 2.785 ( 2.580 -3.432 1.445) 4.531 2.859 ( 4.304 0.831 -4.921) 6.590 2.948 ( 5.731 0.413 -5.952) 8.273 3.355 ( 10.507 17.050 -1.293) 20.069 3.595 ( 2.239 -3.124 -4.170) 5.672 3.798 ( 23.589 13.160 4.850) 27.444 4.159 ( -0.035 -0.618 -2.365) 2.445 4.323 ( -3.474 -1.694 -1.316) 4.083 4.366 ( -3.773 -1.124 0.312) 3.949 4.597 ( 3.267 4.983 4.549) 7.497 4.652 ( -6.185 -7.290 2.967) 10.010 4.789 ( 18.767 2.790 2.899) 19.194 5.158 ( -5.529 4.886 7.646) 10.626 5.260 ( -0.177 6.011 -1.799) 6.276 5.385 ( 0.823 1.849 8.121) 8.370 5.397 ( -0.401 -0.027 11.420) 11.427 5.558 ( -3.109 3.196 -2.931) 5.336 5.852 ( -10.964 -11.183 0.955) 15.690 6.203 ( 1.655 0.748 1.389) 2.286 6.242 ( -0.691 -6.054 -2.645) 6.642 6.529 ( 1.706 -6.717 -5.726) 8.989 6.614 ( -5.054 0.170 2.751) 5.757 6.645 ( -5.281 -2.600 4.305) 7.293 6.859 ( 5.294 14.682 -1.633) 15.692 7.274 ( 3.209 -5.811 1.273) 6.759 7.319 ( 27.238 14.143 3.600) 30.902 7.914 ( -7.659 -6.508 -3.834) 10.757 8.225 ( -1.167 -3.672 -4.418) 5.862 8.276 ( -10.559 -4.159 -0.939) 11.388 8.636 ( -3.513 -3.684 3.011) 5.914 8.756 ( 3.102 3.348 -8.038) 9.243 9.145 ( -1.491 6.002 -7.585) 9.787 9.469 ( 8.192 4.556 -2.654) 9.742 9.826 ( -5.015 -2.323 -6.034) 8.182 10.678 ( 11.985 4.587 -0.444) 12.841 10.868 ( 17.752 4.510 0.654) 18.327 11.449 ( -3.363 -2.500 4.514) 6.160 11.596 ( -1.914 -1.459 1.342) 2.756 12.090 ( -19.087 -10.026 1.064) 21.586 12.432 ( -14.978 -6.826 -0.628) 16.472 12.614 ( -0.644 -2.694 1.606) 3.202 12.745 ( -3.238 1.147 -0.320) 3.450 18.035 ( 0.016 0.076 -3.173) 3.174 18.047 ( 0.246 -0.124 -3.080) 3.093 19.544 ( 4.327 2.360 22.005) 22.551 19.964 ( -4.500 1.979 4.928) 6.961 20.099 ( 4.459 -2.350 1.839) 5.365 20.199 ( 2.557 0.269 -17.897) 18.081 20.593 ( -7.308 -3.173 -6.176) 10.080 20.902 ( -10.340 -4.767 0.615) 11.403 ======================= Grid point 336 (68/75) ======================= q-point: ( 0.38 0.12 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 3.756 1.234 7.834) 8.775 2.492 ( 3.526 0.566 4.233) 5.538 2.562 ( 0.028 2.802 4.255) 5.095 2.653 ( 3.136 4.493 -0.440) 5.497 2.760 ( 0.170 0.436 -6.403) 6.420 2.949 ( -0.255 0.544 -1.249) 1.386 3.161 ( 15.791 -1.224 -0.796) 15.859 3.516 ( 3.910 12.465 0.600) 13.077 3.680 ( 6.650 -5.640 -3.009) 9.224 3.984 ( -4.597 -3.510 6.916) 9.015 4.255 ( -1.619 -1.762 1.245) 2.698 4.301 ( 3.793 2.018 -2.053) 4.762 4.321 ( 5.039 3.742 -4.447) 7.692 4.601 ( 8.015 -6.312 1.628) 10.331 4.740 ( 7.306 11.200 4.908) 14.244 4.931 ( -11.030 9.351 7.924) 16.489 5.069 ( -5.048 9.494 1.684) 10.884 5.221 ( 10.734 4.711 3.375) 12.198 5.425 ( -2.131 0.033 9.662) 9.895 5.479 ( 2.052 -1.866 -2.932) 4.036 5.569 ( -4.337 -3.121 0.765) 5.398 5.640 ( 6.103 2.081 8.165) 10.404 6.141 ( -8.147 4.395 12.458) 15.521 6.164 ( -11.318 -8.968 -5.642) 15.503 6.486 ( -3.032 -1.661 0.873) 3.565 6.533 ( -4.045 -5.505 2.984) 7.454 6.612 ( 5.119 -4.548 -9.344) 11.585 6.860 ( -4.125 -0.493 -2.929) 5.083 7.404 ( 13.426 -1.718 -2.541) 13.771 7.742 ( 4.543 -5.840 10.300) 12.682 8.002 ( -5.669 -1.322 -5.456) 7.978 8.098 ( 13.204 7.646 1.049) 15.294 8.118 ( -3.481 -2.551 0.989) 4.428 8.634 ( 2.162 -1.574 2.718) 3.813 8.816 ( 2.448 3.130 -10.950) 11.649 9.042 ( -9.259 8.762 -12.073) 17.558 9.595 ( 4.778 2.148 -3.665) 6.393 9.733 ( -4.253 -0.451 -5.841) 7.239 10.944 ( 14.952 0.523 0.183) 14.962 11.218 ( 16.496 0.177 0.881) 16.520 11.404 ( -0.655 -2.660 5.023) 5.721 11.502 ( -7.152 -3.680 5.067) 9.506 11.750 ( -13.919 -6.553 -4.195) 15.946 12.101 ( -18.795 -6.682 -2.754) 20.136 12.611 ( 0.599 -0.425 0.844) 1.119 12.686 ( -2.793 2.245 0.451) 3.611 18.038 ( 0.237 -0.045 -3.155) 3.164 18.048 ( -0.108 -0.236 -3.050) 3.062 19.639 ( 5.461 2.234 19.977) 20.830 19.864 ( -5.712 2.054 11.011) 12.573 20.200 ( 5.472 -2.444 -1.807) 6.259 20.266 ( 4.481 -2.338 -9.919) 11.132 20.463 ( -5.340 -0.183 -11.448) 12.634 20.685 ( -11.606 -2.845 -1.235) 12.013 ======================= Grid point 337 (69/75) ======================= q-point: (-0.50 0.12 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -3.809 0.035 8.277) 9.112 2.465 ( 3.809 0.035 8.277) 9.112 2.618 ( -4.437 3.921 -2.071) 6.273 2.618 ( 4.437 3.921 -2.071) 6.273 2.870 ( -7.002 1.746 -3.891) 8.198 2.870 ( 7.002 1.746 -3.891) 8.198 3.441 ( -11.099 2.605 1.405) 11.487 3.441 ( 11.099 2.605 1.405) 11.487 3.837 ( -8.869 -6.865 0.051) 11.216 3.837 ( 8.869 -6.865 0.051) 11.216 4.266 ( -1.772 -3.002 0.634) 3.543 4.266 ( 1.772 -3.002 0.634) 3.543 4.514 ( -12.865 8.694 1.491) 15.599 4.514 ( 12.865 8.694 1.491) 15.599 4.907 ( -9.007 11.850 4.509) 15.552 4.907 ( 9.007 11.850 4.509) 15.552 5.099 ( -21.988 -1.039 0.800) 22.027 5.099 ( 21.988 -1.039 0.800) 22.027 5.401 ( -5.173 3.262 4.212) 7.426 5.401 ( 5.173 3.262 4.212) 7.426 5.775 ( -9.377 -4.809 7.979) 13.218 5.775 ( 9.377 -4.809 7.979) 13.218 5.956 ( -6.351 6.163 3.151) 9.394 5.956 ( 6.351 6.163 3.151) 9.394 6.480 ( -1.435 -5.069 -0.789) 5.327 6.480 ( 1.435 -5.069 -0.789) 5.327 6.740 ( -7.402 -6.154 -6.120) 11.407 6.740 ( 7.402 -6.154 -6.120) 11.407 7.700 ( -15.817 -1.743 -0.589) 15.923 7.700 ( 15.817 -1.743 -0.589) 15.923 7.898 ( -10.240 -7.978 4.557) 13.758 7.898 ( 10.240 -7.978 4.557) 13.758 8.561 ( -15.436 8.852 7.650) 19.369 8.561 ( 15.436 8.852 7.650) 19.369 8.864 ( -5.097 3.866 -18.474) 19.551 8.864 ( 5.097 3.866 -18.474) 19.551 9.665 ( -3.082 1.095 -5.027) 5.997 9.665 ( 3.082 1.095 -5.027) 5.997 11.222 ( -12.694 -2.068 1.269) 12.923 11.222 ( 12.694 -2.068 1.269) 12.923 11.445 ( -3.841 -3.078 7.953) 9.353 11.445 ( 3.841 -3.078 7.953) 9.353 11.744 ( -15.837 -5.418 -7.625) 18.393 11.744 ( 15.837 -5.418 -7.625) 18.393 12.639 ( -2.087 1.478 0.742) 2.663 12.639 ( 2.087 1.478 0.742) 2.663 18.044 ( -0.332 -0.181 -3.095) 3.118 18.044 ( 0.332 -0.181 -3.095) 3.118 19.750 ( -5.939 2.118 16.340) 17.514 19.750 ( 5.939 2.118 16.340) 17.514 20.291 ( -3.477 -3.614 -5.461) 7.414 20.291 ( 3.477 -3.614 -5.461) 7.414 20.481 ( -8.314 0.150 -7.386) 11.122 20.481 ( 8.314 0.150 -7.386) 11.122 ======================= Grid point 344 (70/75) ======================= q-point: ( 0.25 0.25 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 1.631 1.631 5.858) 6.296 2.453 ( 4.656 4.656 7.527) 10.000 2.577 ( 7.487 7.487 0.950) 10.631 2.654 ( -1.896 -1.896 -2.619) 3.748 2.829 ( 5.333 5.333 8.672) 11.493 2.879 ( 1.100 1.100 -3.241) 3.595 3.013 ( 7.336 7.336 -7.243) 12.653 3.541 ( -0.697 -0.697 -4.401) 4.510 3.653 ( 12.451 12.451 -1.705) 17.690 3.988 ( -2.567 -2.567 7.469) 8.304 4.258 ( 7.613 7.613 -0.002) 10.766 4.274 ( -3.357 -3.357 -0.877) 4.828 4.292 ( 6.557 6.557 -5.876) 10.978 4.439 ( -8.807 -8.807 2.105) 12.632 4.865 ( 9.641 9.641 3.267) 14.021 4.924 ( 15.605 15.605 11.465) 24.869 5.216 ( 0.751 0.751 6.081) 6.173 5.349 ( 2.259 2.259 -3.277) 4.577 5.409 ( 2.209 2.209 17.609) 17.884 5.460 ( 4.242 4.242 12.088) 13.494 5.565 ( -13.984 -13.984 -0.811) 19.793 5.642 ( 2.487 2.487 -3.702) 5.106 6.052 ( -7.281 -7.281 -0.865) 10.334 6.353 ( 5.287 5.287 -6.761) 10.081 6.394 ( -4.421 -4.421 -5.117) 8.080 6.529 ( -6.462 -6.462 9.853) 13.439 6.617 ( -2.577 -2.577 -1.995) 4.154 7.012 ( -11.028 -11.028 -1.754) 15.694 7.122 ( 9.644 9.644 -0.136) 13.639 7.641 ( -3.036 -3.036 10.521) 11.364 7.913 ( 20.168 20.168 -8.528) 29.770 8.121 ( -7.823 -7.823 -2.738) 11.398 8.157 ( -6.339 -6.339 0.974) 9.018 8.582 ( -0.868 -0.868 1.008) 1.588 8.823 ( 3.225 3.225 -10.339) 11.300 9.259 ( 4.235 4.235 -8.089) 10.065 9.566 ( 4.848 4.848 -3.238) 7.582 9.772 ( -2.794 -2.794 -5.917) 7.115 10.790 ( 6.965 6.965 -1.577) 9.975 11.012 ( 10.350 10.350 1.351) 14.699 11.388 ( -3.375 -3.375 4.568) 6.607 11.535 ( -5.201 -5.201 2.662) 7.822 11.842 ( -14.401 -14.401 0.126) 20.366 12.225 ( -13.902 -13.902 -0.047) 19.660 12.596 ( 0.476 0.476 -0.668) 0.948 12.747 ( -0.819 -0.819 -1.247) 1.703 18.036 ( -0.009 -0.009 -3.098) 3.098 18.045 ( -0.069 -0.069 -3.070) 3.071 19.608 ( 4.168 4.168 21.310) 22.110 20.006 ( -0.403 -0.403 -0.847) 1.021 20.048 ( -0.154 -0.154 13.773) 13.775 20.209 ( 0.747 0.747 -15.428) 15.464 20.519 ( -4.098 -4.098 -11.153) 12.569 20.776 ( -7.985 -7.985 -1.031) 11.340 ======================= Grid point 345 (71/75) ======================= q-point: ( 0.38 0.25 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 2.328 0.124 5.162) 5.664 2.499 ( -0.877 -0.559 8.884) 8.945 2.647 ( 3.146 6.244 -4.189) 8.151 2.753 ( 8.664 5.155 -1.310) 10.166 2.819 ( -2.823 6.149 -0.313) 6.773 2.960 ( 2.298 0.388 0.789) 2.460 3.236 ( 15.177 8.421 0.620) 17.367 3.566 ( 3.926 -4.706 -5.754) 8.406 3.771 ( -4.319 12.573 1.304) 13.358 3.854 ( -7.920 -7.389 -1.012) 10.879 4.194 ( -1.619 -4.240 2.131) 5.014 4.219 ( -2.705 -5.046 -1.279) 5.867 4.386 ( 6.023 -7.332 0.596) 9.507 4.693 ( 18.773 19.049 0.652) 26.753 5.002 ( 4.141 12.468 9.010) 15.930 5.070 ( -10.048 1.857 6.692) 12.214 5.242 ( -1.034 4.380 8.627) 9.731 5.292 ( 7.247 2.213 9.225) 11.938 5.374 ( -8.092 -1.682 8.490) 11.849 5.511 ( 9.261 6.444 1.393) 11.368 5.569 ( 4.469 4.637 3.653) 7.404 5.698 ( 2.535 3.986 8.860) 10.040 5.983 ( 1.051 -6.808 -9.783) 11.965 6.250 ( -7.127 4.550 5.132) 9.891 6.394 ( -5.103 -7.131 6.153) 10.712 6.472 ( -1.203 0.058 -9.779) 9.853 6.557 ( -0.599 -1.494 -4.864) 5.124 6.790 ( -10.139 -5.422 -4.948) 12.517 7.363 ( 13.300 -1.507 0.267) 13.387 7.526 ( -1.472 -15.219 6.911) 16.779 7.899 ( -13.160 -9.357 -0.901) 16.172 7.918 ( -12.388 -12.002 -1.321) 17.299 8.474 ( 23.396 21.360 5.856) 32.216 8.616 ( 3.863 -0.041 -0.613) 3.912 8.876 ( 3.207 3.970 -16.209) 16.994 9.258 ( -5.145 11.854 -9.108) 15.809 9.641 ( 3.049 2.358 -4.397) 5.847 9.731 ( -1.623 0.413 -5.297) 5.555 10.954 ( 10.074 0.621 -0.960) 10.139 11.240 ( 11.285 2.472 1.130) 11.608 11.338 ( -1.454 -3.764 4.868) 6.323 11.397 ( -7.508 -7.072 5.238) 11.568 11.587 ( -10.652 -9.674 -3.476) 14.803 11.924 ( -16.642 -11.161 -0.859) 20.056 12.623 ( 2.178 1.495 -1.732) 3.159 12.719 ( -2.050 1.015 -1.646) 2.819 18.036 ( 0.087 -0.083 -3.069) 3.071 18.043 ( -0.148 -0.270 -3.031) 3.047 19.700 ( 5.283 3.948 19.592) 20.673 19.921 ( -5.698 3.796 10.346) 12.407 20.122 ( 5.023 -5.371 8.689) 11.383 20.223 ( 0.403 -2.215 -8.696) 8.983 20.455 ( -1.817 -0.554 -16.774) 16.881 20.612 ( -8.461 -4.512 -5.467) 11.038 ======================= Grid point 346 (72/75) ======================= q-point: (-0.50 0.25 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( -2.881 -1.088 6.019) 6.761 2.454 ( 2.881 -1.088 6.019) 6.761 2.732 ( -4.728 7.561 -1.765) 9.091 2.732 ( 4.728 7.561 -1.765) 9.091 2.917 ( -6.150 2.949 -1.503) 6.984 2.917 ( 6.150 2.949 -1.503) 6.984 3.545 ( -15.323 6.956 4.377) 17.388 3.545 ( 15.323 6.956 4.377) 17.388 3.695 ( -8.273 -5.625 -5.411) 11.374 3.695 ( 8.273 -5.625 -5.411) 11.374 4.185 ( -0.583 -4.929 -0.833) 5.033 4.185 ( 0.583 -4.929 -0.833) 5.033 4.646 ( -17.414 0.711 3.009) 17.686 4.646 ( 17.414 0.711 3.009) 17.686 5.066 ( -10.466 6.879 11.895) 17.272 5.066 ( 10.466 6.879 11.895) 17.272 5.192 ( -7.805 7.947 1.360) 11.222 5.192 ( 7.805 7.947 1.360) 11.222 5.522 ( -7.613 7.534 8.411) 13.618 5.522 ( 7.613 7.534 8.411) 13.618 5.675 ( -4.875 -2.075 6.473) 8.365 5.675 ( 4.875 -2.075 6.473) 8.365 6.097 ( -8.560 8.092 2.153) 11.974 6.097 ( 8.560 8.092 2.153) 11.974 6.384 ( -4.425 -3.762 -5.974) 8.332 6.384 ( 4.425 -3.762 -5.974) 8.332 6.618 ( -6.603 -5.971 -5.432) 10.429 6.618 ( 6.603 -5.971 -5.432) 10.429 7.597 ( -6.428 -10.234 5.384) 13.231 7.597 ( 6.428 -10.234 5.384) 13.231 7.689 ( -5.355 -11.681 -2.681) 13.127 7.689 ( 5.355 -11.681 -2.681) 13.127 8.681 ( -1.239 2.195 4.359) 5.036 8.681 ( 1.239 2.195 4.359) 5.036 9.059 ( -14.160 15.977 -14.585) 25.855 9.059 ( 14.160 15.977 -14.585) 25.855 9.694 ( -2.424 1.783 -4.962) 5.803 9.694 ( 2.424 1.783 -4.962) 5.803 11.164 ( -10.975 -3.876 1.164) 11.697 11.164 ( 10.975 -3.876 1.164) 11.697 11.368 ( -3.683 -4.519 4.980) 7.667 11.368 ( 3.683 -4.519 4.980) 7.667 11.611 ( -14.412 -7.601 -3.532) 16.672 11.611 ( 14.412 -7.601 -3.532) 16.672 12.672 ( -2.663 1.779 -1.845) 3.696 12.672 ( 2.663 1.779 -1.845) 3.696 18.039 ( -0.207 -0.225 -3.038) 3.053 18.039 ( 0.207 -0.225 -3.038) 3.053 19.808 ( -5.848 3.791 16.211) 17.646 19.808 ( 5.848 3.791 16.211) 17.646 20.204 ( -2.787 -5.186 2.156) 6.270 20.204 ( 2.787 -5.186 2.156) 6.270 20.478 ( -4.545 -0.509 -14.331) 15.043 20.478 ( 4.545 -0.509 -14.331) 15.043 ======================= Grid point 354 (73/75) ======================= q-point: ( 0.38 0.38 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 0.701 0.701 4.319) 4.431 2.470 ( -2.064 -2.064 6.072) 6.738 2.779 ( 6.551 6.551 -4.149) 10.151 2.864 ( 6.546 6.546 0.392) 9.265 2.931 ( 1.302 1.302 -1.990) 2.711 2.965 ( 2.207 2.207 3.125) 4.417 3.416 ( 5.758 5.758 4.395) 9.254 3.559 ( 8.454 8.454 -8.504) 14.671 3.662 ( -9.448 -9.448 -2.293) 13.557 4.060 ( 7.127 7.127 0.300) 10.083 4.099 ( -3.365 -3.365 4.523) 6.565 4.135 ( -3.041 -3.041 -2.476) 4.963 4.227 ( -2.731 -2.731 -2.484) 4.592 4.880 ( -16.942 -16.942 2.532) 24.093 5.075 ( 16.199 16.199 5.556) 23.573 5.180 ( 5.349 5.349 6.311) 9.851 5.256 ( 0.407 0.407 11.753) 11.767 5.335 ( 4.317 4.317 15.246) 16.423 5.401 ( -0.573 -0.573 15.738) 15.759 5.575 ( -1.809 -1.809 18.702) 18.877 5.725 ( 9.033 9.033 10.065) 16.264 5.868 ( 7.691 7.691 0.009) 10.877 6.006 ( 14.972 14.972 -21.278) 30.018 6.250 ( -3.048 -3.048 -7.431) 8.591 6.265 ( -6.396 -6.396 10.268) 13.684 6.520 ( 1.154 1.154 -1.572) 2.266 6.526 ( -1.784 -1.784 -4.659) 5.298 6.701 ( -3.613 -3.613 -14.824) 15.680 7.224 ( -11.433 -11.433 7.374) 17.771 7.389 ( 4.135 4.135 0.848) 5.909 7.610 ( -17.365 -17.365 -1.086) 24.582 7.721 ( -10.477 -10.477 -1.642) 14.908 8.636 ( 2.128 2.128 -2.497) 3.910 8.716 ( 2.116 2.116 4.903) 5.744 9.082 ( 17.378 17.378 -14.559) 28.565 9.427 ( 4.014 4.014 -7.327) 9.269 9.685 ( 2.308 2.308 -4.781) 5.789 9.741 ( 0.184 0.184 -4.632) 4.639 10.983 ( 2.985 2.985 -1.691) 4.547 11.238 ( -8.226 -8.226 3.307) 12.094 11.277 ( -1.818 -1.818 4.575) 5.248 11.327 ( 5.404 5.404 1.043) 7.714 11.405 ( -8.221 -8.221 -1.749) 11.757 11.695 ( -11.961 -11.961 -0.055) 16.915 12.661 ( 2.218 2.218 -3.278) 4.537 12.723 ( -0.504 -0.504 -3.017) 3.100 18.035 ( -0.028 -0.028 -3.006) 3.007 18.039 ( -0.190 -0.190 -2.996) 3.008 19.787 ( 5.052 5.052 18.464) 19.798 19.998 ( -0.007 -0.007 -1.048) 1.048 20.016 ( -1.288 -1.288 24.835) 24.902 20.173 ( -3.120 -3.120 -0.786) 4.481 20.448 ( 0.034 0.034 -20.113) 20.113 20.525 ( -4.095 -4.095 -12.657) 13.920 ======================= Grid point 355 (74/75) ======================= q-point: (-0.50 0.38 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -1.694 -0.980 4.631) 5.027 2.432 ( 1.694 -0.980 4.631) 5.027 2.884 ( -4.247 7.217 -1.806) 8.566 2.884 ( 4.247 7.217 -1.806) 8.566 2.974 ( -3.456 2.716 0.695) 4.451 2.974 ( 3.456 2.716 0.695) 4.451 3.503 ( -6.350 -6.499 -2.091) 9.324 3.503 ( 6.350 -6.499 -2.091) 9.324 3.836 ( -16.094 15.232 0.400) 22.163 3.836 ( 16.094 15.232 0.400) 22.163 4.097 ( -0.357 -3.451 -2.345) 4.188 4.097 ( 0.357 -3.451 -2.345) 4.188 4.505 ( -20.200 -13.427 1.168) 24.284 4.505 ( 20.200 -13.427 1.168) 24.284 5.230 ( -2.003 5.704 11.285) 12.803 5.230 ( 2.003 5.704 11.285) 12.802 5.309 ( -6.697 6.532 10.063) 13.740 5.309 ( 6.697 6.532 10.063) 13.740 5.490 ( -7.811 -4.169 18.739) 20.726 5.490 ( 7.811 -4.169 18.739) 20.726 5.879 ( -5.366 14.357 1.289) 15.381 5.879 ( 5.366 14.357 1.289) 15.381 6.185 ( -0.504 -1.671 3.542) 3.948 6.185 ( 0.504 -1.671 3.542) 3.948 6.430 ( -18.068 10.961 -15.824) 26.401 6.430 ( 18.068 10.961 -15.824) 26.401 6.524 ( -4.489 -3.002 -2.832) 6.098 6.524 ( 4.489 -3.002 -2.832) 6.098 7.278 ( -14.427 -20.324 0.984) 24.943 7.278 ( 14.427 -20.324 0.984) 24.943 7.527 ( -9.055 -5.913 -0.534) 10.828 7.527 ( 9.055 -5.913 -0.534) 10.828 8.689 ( -2.957 -0.424 -1.683) 3.429 8.689 ( 2.957 -0.424 -1.683) 3.429 9.371 ( -9.975 13.810 -7.832) 18.750 9.371 ( 9.975 13.810 -7.832) 18.750 9.726 ( -1.690 1.371 -4.614) 5.102 9.726 ( 1.690 1.371 -4.614) 5.102 11.083 ( -7.171 -4.034 -0.457) 8.240 11.083 ( 7.171 -4.034 -0.457) 8.240 11.284 ( -3.111 -3.825 2.731) 5.636 11.284 ( 3.111 -3.825 2.731) 5.636 11.483 ( -9.683 -4.940 0.060) 10.871 11.483 ( 9.683 -4.940 0.060) 10.871 12.701 ( -1.754 1.115 -3.585) 4.144 12.701 ( 1.754 1.115 -3.585) 4.144 18.036 ( -0.100 -0.137 -2.983) 2.987 18.036 ( 0.100 -0.137 -2.983) 2.987 19.892 ( -5.766 4.844 15.861) 17.558 19.892 ( 5.766 4.844 15.861) 17.558 20.099 ( -4.504 -5.575 7.788) 10.584 20.099 ( 4.504 -5.575 7.788) 10.584 20.466 ( -1.948 -0.618 -19.109) 19.218 20.466 ( 1.948 -0.618 -19.109) 19.218 ======================= Grid point 368 (75/75) ======================= q-point: (-0.50 -0.50 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.000 0.000 4.259) 4.259 2.422 ( 0.000 0.000 4.259) 4.259 2.960 ( 0.000 0.000 -1.679) 1.679 2.960 ( 0.000 0.000 -1.679) 1.679 3.009 ( 0.000 0.000 1.708) 1.708 3.009 ( 0.000 0.000 1.708) 1.708 3.427 ( 0.000 0.000 -4.344) 4.344 3.427 ( 0.000 0.000 -4.344) 4.344 4.028 ( 0.000 0.000 3.014) 3.014 4.028 ( 0.000 0.000 3.014) 3.014 4.186 ( -0.000 -0.000 -3.118) 3.118 4.186 ( 0.000 0.000 -3.118) 3.118 4.205 ( 0.000 0.000 -0.153) 0.153 4.205 ( 0.000 0.000 -0.153) 0.153 5.269 ( 0.000 0.000 5.703) 5.703 5.269 ( 0.000 0.000 5.703) 5.703 5.387 ( -0.000 -0.000 18.472) 18.472 5.387 ( 0.000 0.000 18.472) 18.472 5.460 ( 0.000 0.000 21.556) 21.556 5.460 ( 0.000 0.000 21.556) 21.556 6.074 ( -0.000 -0.000 -10.153) 10.153 6.074 ( 0.000 0.000 -10.153) 10.153 6.104 ( -0.000 -0.000 9.097) 9.097 6.104 ( -0.000 -0.000 9.097) 9.097 6.472 ( 0.000 0.000 1.051) 1.051 6.472 ( 0.000 0.000 1.051) 1.051 6.694 ( -0.000 -0.000 -19.833) 19.833 6.694 ( 0.000 0.000 -19.833) 19.833 6.956 ( 0.000 0.000 1.573) 1.573 6.956 ( 0.000 0.000 1.573) 1.573 7.466 ( 0.000 0.000 0.977) 0.977 7.466 ( 0.000 0.000 0.977) 0.977 8.683 ( 0.000 0.000 -3.253) 3.253 8.683 ( 0.000 0.000 -3.253) 3.253 9.517 ( 0.000 0.000 -6.033) 6.033 9.517 ( 0.000 0.000 -6.033) 6.033 9.740 ( -0.000 -0.000 -4.105) 4.105 9.740 ( 0.000 0.000 -4.105) 4.105 11.037 ( -0.000 -0.000 -2.286) 2.286 11.037 ( 0.000 0.000 -2.286) 2.286 11.242 ( 0.000 0.000 2.898) 2.898 11.242 ( 0.000 0.000 2.898) 2.898 11.435 ( 0.000 0.000 1.142) 1.142 11.435 ( 0.000 0.000 1.142) 1.142 12.712 ( 0.000 0.000 -4.140) 4.140 12.712 ( 0.000 0.000 -4.140) 4.140 18.035 ( 0.000 0.000 -2.960) 2.960 18.035 ( 0.000 0.000 -2.960) 2.960 19.984 ( -0.000 -0.000 26.670) 26.670 19.984 ( 0.000 0.000 26.670) 26.670 20.000 ( -0.000 -0.000 -1.097) 1.097 20.000 ( -0.000 -0.000 -1.097) 1.097 20.459 ( 0.000 0.000 -20.833) 20.833 20.459 ( 0.000 0.000 -20.833) 20.833 =================== 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 3/31104 10.0 2749.694 2749.694 2926.399 -0.000 -0.000 0.000 3/31104 20.0 458.546 458.546 394.028 -0.000 -0.000 0.000 3/31104 30.0 114.632 114.632 114.135 -0.000 -0.000 0.000 3/31104 40.0 49.786 49.786 53.866 -0.000 -0.000 0.000 3/31104 50.0 29.038 29.038 33.017 -0.000 -0.000 0.000 3/31104 60.0 19.895 19.895 23.354 -0.000 -0.000 0.000 3/31104 70.0 15.003 15.003 17.974 -0.000 -0.000 0.000 3/31104 80.0 12.029 12.029 14.599 -0.000 -0.000 0.000 3/31104 90.0 10.053 10.053 12.306 -0.000 -0.000 0.000 3/31104 100.0 8.653 8.653 10.654 -0.000 -0.000 0.000 3/31104 110.0 7.611 7.611 9.414 -0.000 -0.000 0.000 3/31104 120.0 6.805 6.805 8.452 -0.000 -0.000 0.000 3/31104 130.0 6.164 6.164 7.685 -0.000 -0.000 0.000 3/31104 140.0 5.642 5.642 7.061 -0.000 -0.000 0.000 3/31104 150.0 5.206 5.206 6.545 -0.000 -0.000 0.000 3/31104 160.0 4.838 4.838 6.110 -0.000 -0.000 0.000 3/31104 170.0 4.522 4.522 5.739 -0.000 -0.000 0.000 3/31104 180.0 4.248 4.248 5.419 -0.000 -0.000 0.000 3/31104 190.0 4.007 4.007 5.139 -0.000 -0.000 0.000 3/31104 200.0 3.794 3.794 4.892 -0.000 -0.000 0.000 3/31104 210.0 3.603 3.603 4.673 -0.000 -0.000 0.000 3/31104 220.0 3.432 3.432 4.475 -0.000 -0.000 0.000 3/31104 230.0 3.277 3.277 4.297 -0.000 -0.000 0.000 3/31104 240.0 3.137 3.137 4.135 -0.000 -0.000 0.000 3/31104 250.0 3.008 3.008 3.987 -0.000 -0.000 0.000 3/31104 260.0 2.890 2.890 3.850 -0.000 -0.000 0.000 3/31104 270.0 2.781 2.781 3.724 -0.000 -0.000 0.000 3/31104 280.0 2.681 2.681 3.606 -0.000 -0.000 0.000 3/31104 290.0 2.588 2.588 3.497 -0.000 -0.000 0.000 3/31104 300.0 2.501 2.501 3.394 -0.000 -0.000 0.000 3/31104 310.0 2.420 2.420 3.298 -0.000 -0.000 0.000 3/31104 320.0 2.344 2.344 3.208 -0.000 -0.000 0.000 3/31104 330.0 2.273 2.273 3.123 -0.000 -0.000 0.000 3/31104 340.0 2.206 2.206 3.042 -0.000 -0.000 0.000 3/31104 350.0 2.143 2.143 2.965 -0.000 -0.000 0.000 3/31104 360.0 2.084 2.084 2.893 -0.000 -0.000 0.000 3/31104 370.0 2.028 2.028 2.824 -0.000 -0.000 0.000 3/31104 380.0 1.975 1.975 2.758 -0.000 -0.000 0.000 3/31104 390.0 1.925 1.925 2.695 -0.000 -0.000 0.000 3/31104 400.0 1.877 1.877 2.636 -0.000 -0.000 0.000 3/31104 410.0 1.831 1.831 2.578 -0.000 -0.000 0.000 3/31104 420.0 1.788 1.788 2.524 -0.000 -0.000 0.000 3/31104 430.0 1.747 1.747 2.471 -0.000 -0.000 0.000 3/31104 440.0 1.707 1.707 2.421 -0.000 -0.000 0.000 3/31104 450.0 1.670 1.670 2.372 -0.000 -0.000 0.000 3/31104 460.0 1.634 1.634 2.326 -0.000 -0.000 0.000 3/31104 470.0 1.599 1.599 2.281 -0.000 -0.000 0.000 3/31104 480.0 1.566 1.566 2.238 -0.000 -0.000 0.000 3/31104 490.0 1.534 1.534 2.196 -0.000 -0.000 0.000 3/31104 500.0 1.504 1.504 2.156 -0.000 -0.000 0.000 3/31104 510.0 1.475 1.475 2.118 -0.000 -0.000 0.000 3/31104 520.0 1.447 1.447 2.080 -0.000 -0.000 0.000 3/31104 530.0 1.420 1.420 2.044 -0.000 -0.000 0.000 3/31104 540.0 1.393 1.393 2.010 -0.000 -0.000 0.000 3/31104 550.0 1.368 1.368 1.976 -0.000 -0.000 0.000 3/31104 560.0 1.344 1.344 1.943 -0.000 -0.000 0.000 3/31104 570.0 1.321 1.321 1.912 -0.000 -0.000 0.000 3/31104 580.0 1.298 1.298 1.881 -0.000 -0.000 0.000 3/31104 590.0 1.276 1.276 1.852 -0.000 -0.000 0.000 3/31104 600.0 1.255 1.255 1.823 -0.000 -0.000 0.000 3/31104 610.0 1.235 1.235 1.795 -0.000 -0.000 0.000 3/31104 620.0 1.215 1.215 1.768 -0.000 -0.000 0.000 3/31104 630.0 1.196 1.196 1.742 -0.000 -0.000 0.000 3/31104 640.0 1.177 1.177 1.716 -0.000 -0.000 0.000 3/31104 650.0 1.159 1.159 1.691 -0.000 -0.000 0.000 3/31104 660.0 1.142 1.142 1.667 -0.000 -0.000 0.000 3/31104 670.0 1.125 1.125 1.644 -0.000 -0.000 0.000 3/31104 680.0 1.109 1.109 1.621 -0.000 -0.000 0.000 3/31104 690.0 1.093 1.093 1.599 -0.000 -0.000 0.000 3/31104 700.0 1.077 1.077 1.577 -0.000 -0.000 0.000 3/31104 710.0 1.062 1.062 1.556 -0.000 -0.000 0.000 3/31104 720.0 1.047 1.047 1.536 -0.000 -0.000 0.000 3/31104 730.0 1.033 1.033 1.516 -0.000 -0.000 0.000 3/31104 740.0 1.019 1.019 1.497 -0.000 -0.000 0.000 3/31104 750.0 1.006 1.006 1.478 -0.000 -0.000 0.000 3/31104 760.0 0.993 0.993 1.459 -0.000 -0.000 0.000 3/31104 770.0 0.980 0.980 1.441 -0.000 -0.000 0.000 3/31104 780.0 0.967 0.967 1.423 -0.000 -0.000 0.000 3/31104 790.0 0.955 0.955 1.406 -0.000 -0.000 0.000 3/31104 800.0 0.943 0.943 1.389 -0.000 -0.000 0.000 3/31104 810.0 0.932 0.932 1.373 -0.000 -0.000 0.000 3/31104 820.0 0.920 0.920 1.357 -0.000 -0.000 0.000 3/31104 830.0 0.909 0.909 1.341 -0.000 -0.000 0.000 3/31104 840.0 0.899 0.899 1.326 -0.000 -0.000 0.000 3/31104 850.0 0.888 0.888 1.311 -0.000 -0.000 0.000 3/31104 860.0 0.878 0.878 1.296 -0.000 -0.000 0.000 3/31104 870.0 0.868 0.868 1.282 -0.000 -0.000 0.000 3/31104 880.0 0.858 0.858 1.268 -0.000 -0.000 0.000 3/31104 890.0 0.848 0.848 1.254 -0.000 -0.000 0.000 3/31104 900.0 0.839 0.839 1.241 -0.000 -0.000 0.000 3/31104 910.0 0.830 0.830 1.228 -0.000 -0.000 0.000 3/31104 920.0 0.821 0.821 1.215 -0.000 -0.000 0.000 3/31104 930.0 0.812 0.812 1.202 -0.000 -0.000 0.000 3/31104 940.0 0.803 0.803 1.190 -0.000 -0.000 0.000 3/31104 950.0 0.795 0.795 1.178 -0.000 -0.000 0.000 3/31104 960.0 0.787 0.787 1.166 -0.000 -0.000 0.000 3/31104 970.0 0.779 0.779 1.154 -0.000 -0.000 0.000 3/31104 980.0 0.771 0.771 1.143 -0.000 -0.000 0.000 3/31104 990.0 0.763 0.763 1.132 -0.000 -0.000 0.000 3/31104 1000.0 0.755 0.755 1.121 -0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:27:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|