----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:25:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.181395300000000 4.181395300000000 6.906051285000000 b 4.181395300000000 -4.181395300000000 6.906051285000000 c 4.181395300000000 4.181395300000000 -6.906051285000000 Atomic positions (fractional): *1 S 0.99797948959622 0.49797948959622 0.80041608027873 32.065 2 S 0.30243659068251 0.80243659068251 0.80041608027873 32.065 3 S 0.00202051040378 0.50202051040378 0.19958391972127 32.065 4 S 0.80243659068251 0.00202051040378 0.50000000000000 32.065 5 S 0.50202051040378 0.30243659068251 0.50000000000000 32.065 6 S 0.19756340931748 0.99797948959622 0.50000000000000 32.065 7 S 0.49797948959622 0.69756340931748 0.50000000000000 32.065 8 S 0.69756340931748 0.19756340931748 0.19958391972127 32.065 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 *11 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 12 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 *13 Ba 0.33960192734198 0.83960192734198 0.17920385468397 137.327 14 Ba 0.16039807265802 0.33960192734198 0.50000000000000 137.327 15 Ba 0.83960192734198 0.66039807265802 0.50000000000000 137.327 16 Ba 0.66039807265802 0.16039807265802 0.82079614531603 137.327 *17 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 18 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.362790600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.362790600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.812102570000000 Atomic positions (fractional): *1 S 0.15020804013937 0.65020804013937 0.34777144945685 32.065 > 1 2 S 0.65020804013937 0.15020804013937 0.15222855054315 32.065 > 2 3 S 0.34979195986063 0.84979195986063 0.15222855054315 32.065 > 3 4 S 0.84979195986063 0.65020804013937 0.15222855054315 32.065 > 4 5 S 0.15020804013937 0.34979195986063 0.15222855054315 32.065 > 5 6 S 0.65020804013937 0.84979195986063 0.34777144945685 32.065 > 6 7 S 0.34979195986063 0.15020804013937 0.34777144945685 32.065 > 7 8 S 0.84979195986063 0.34979195986063 0.34777144945685 32.065 > 8 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 10 11 S 0.65020804013937 0.15020804013937 0.84777144945685 32.065 > 1 12 S 0.15020804013937 0.65020804013937 0.65222855054315 32.065 > 2 13 S 0.84979195986063 0.34979195986063 0.65222855054315 32.065 > 3 14 S 0.34979195986063 0.15020804013937 0.65222855054315 32.065 > 4 15 S 0.65020804013937 0.84979195986063 0.65222855054315 32.065 > 5 16 S 0.15020804013937 0.34979195986063 0.84777144945685 32.065 > 6 17 S 0.84979195986063 0.65020804013937 0.84777144945685 32.065 > 7 18 S 0.34979195986063 0.84979195986063 0.84777144945685 32.065 > 8 19 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 9 20 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 *21 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 11 22 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 12 23 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 11 24 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 12 *25 Ba 0.83960192734198 0.33960192734198 0.00000000000000 137.327 > 13 26 Ba 0.33960192734198 0.16039807265802 0.00000000000000 137.327 > 14 27 Ba 0.66039807265802 0.83960192734198 0.00000000000000 137.327 > 15 28 Ba 0.16039807265802 0.66039807265802 0.00000000000000 137.327 > 16 *29 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 17 30 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 18 31 Ba 0.33960192734198 0.83960192734198 0.50000000000000 137.327 > 13 32 Ba 0.83960192734198 0.66039807265802 0.50000000000000 137.327 > 14 33 Ba 0.16039807265802 0.33960192734198 0.50000000000000 137.327 > 15 34 Ba 0.66039807265802 0.16039807265802 0.50000000000000 137.327 > 16 35 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 17 36 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.725581200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.725581200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.812102570000000 Atomic positions (fractional): *1 S 0.07510402006968 0.32510402006968 0.34777144945685 32.065 > 1 2 S 0.57510402006968 0.32510402006968 0.34777144945685 32.065 > 1 3 S 0.07510402006968 0.82510402006968 0.34777144945685 32.065 > 1 4 S 0.57510402006968 0.82510402006968 0.34777144945685 32.065 > 1 5 S 0.32510402006968 0.07510402006968 0.15222855054315 32.065 > 2 6 S 0.82510402006968 0.07510402006968 0.15222855054315 32.065 > 2 7 S 0.32510402006968 0.57510402006968 0.15222855054315 32.065 > 2 8 S 0.82510402006968 0.57510402006968 0.15222855054315 32.065 > 2 9 S 0.17489597993032 0.42489597993032 0.15222855054315 32.065 > 3 10 S 0.67489597993032 0.42489597993032 0.15222855054315 32.065 > 3 11 S 0.17489597993032 0.92489597993032 0.15222855054315 32.065 > 3 12 S 0.67489597993032 0.92489597993032 0.15222855054315 32.065 > 3 13 S 0.42489597993032 0.32510402006968 0.15222855054315 32.065 > 4 14 S 0.92489597993032 0.32510402006968 0.15222855054315 32.065 > 4 15 S 0.42489597993032 0.82510402006968 0.15222855054315 32.065 > 4 16 S 0.92489597993032 0.82510402006968 0.15222855054315 32.065 > 4 17 S 0.07510402006968 0.17489597993032 0.15222855054315 32.065 > 5 18 S 0.57510402006968 0.17489597993032 0.15222855054315 32.065 > 5 19 S 0.07510402006968 0.67489597993032 0.15222855054315 32.065 > 5 20 S 0.57510402006968 0.67489597993032 0.15222855054315 32.065 > 5 21 S 0.32510402006968 0.42489597993032 0.34777144945685 32.065 > 6 22 S 0.82510402006968 0.42489597993032 0.34777144945685 32.065 > 6 23 S 0.32510402006968 0.92489597993032 0.34777144945685 32.065 > 6 24 S 0.82510402006968 0.92489597993032 0.34777144945685 32.065 > 6 25 S 0.17489597993032 0.07510402006968 0.34777144945685 32.065 > 7 26 S 0.67489597993032 0.07510402006968 0.34777144945685 32.065 > 7 27 S 0.17489597993032 0.57510402006968 0.34777144945685 32.065 > 7 28 S 0.67489597993032 0.57510402006968 0.34777144945685 32.065 > 7 29 S 0.42489597993032 0.17489597993032 0.34777144945685 32.065 > 8 30 S 0.92489597993032 0.17489597993032 0.34777144945685 32.065 > 8 31 S 0.42489597993032 0.67489597993032 0.34777144945685 32.065 > 8 32 S 0.92489597993032 0.67489597993032 0.34777144945685 32.065 > 8 *33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 9 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 9 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 9 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 10 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 10 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 10 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 10 41 S 0.32510402006968 0.07510402006968 0.84777144945685 32.065 > 1 42 S 0.82510402006968 0.07510402006968 0.84777144945685 32.065 > 1 43 S 0.32510402006968 0.57510402006968 0.84777144945685 32.065 > 1 44 S 0.82510402006968 0.57510402006968 0.84777144945685 32.065 > 1 45 S 0.07510402006968 0.32510402006968 0.65222855054315 32.065 > 2 46 S 0.57510402006968 0.32510402006968 0.65222855054315 32.065 > 2 47 S 0.07510402006968 0.82510402006968 0.65222855054315 32.065 > 2 48 S 0.57510402006968 0.82510402006968 0.65222855054315 32.065 > 2 49 S 0.42489597993032 0.17489597993032 0.65222855054315 32.065 > 3 50 S 0.92489597993032 0.17489597993032 0.65222855054315 32.065 > 3 51 S 0.42489597993032 0.67489597993032 0.65222855054315 32.065 > 3 52 S 0.92489597993032 0.67489597993032 0.65222855054315 32.065 > 3 53 S 0.17489597993032 0.07510402006968 0.65222855054315 32.065 > 4 54 S 0.67489597993032 0.07510402006968 0.65222855054315 32.065 > 4 55 S 0.17489597993032 0.57510402006968 0.65222855054315 32.065 > 4 56 S 0.67489597993032 0.57510402006968 0.65222855054315 32.065 > 4 57 S 0.32510402006968 0.42489597993032 0.65222855054315 32.065 > 5 58 S 0.82510402006968 0.42489597993032 0.65222855054315 32.065 > 5 59 S 0.32510402006968 0.92489597993032 0.65222855054315 32.065 > 5 60 S 0.82510402006968 0.92489597993032 0.65222855054315 32.065 > 5 61 S 0.07510402006968 0.17489597993032 0.84777144945685 32.065 > 6 62 S 0.57510402006968 0.17489597993032 0.84777144945685 32.065 > 6 63 S 0.07510402006968 0.67489597993032 0.84777144945685 32.065 > 6 64 S 0.57510402006968 0.67489597993032 0.84777144945685 32.065 > 6 65 S 0.42489597993032 0.32510402006968 0.84777144945685 32.065 > 7 66 S 0.92489597993032 0.32510402006968 0.84777144945685 32.065 > 7 67 S 0.42489597993032 0.82510402006968 0.84777144945685 32.065 > 7 68 S 0.92489597993032 0.82510402006968 0.84777144945685 32.065 > 7 69 S 0.17489597993032 0.42489597993032 0.84777144945685 32.065 > 8 70 S 0.67489597993032 0.42489597993032 0.84777144945685 32.065 > 8 71 S 0.17489597993032 0.92489597993032 0.84777144945685 32.065 > 8 72 S 0.67489597993032 0.92489597993032 0.84777144945685 32.065 > 8 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 9 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 9 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 9 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 9 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 10 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 10 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 10 *81 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 11 82 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 11 83 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 11 84 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 11 85 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 12 86 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 12 87 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 12 88 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 12 89 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 11 90 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 11 91 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 11 92 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 11 93 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 12 94 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 12 95 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 12 96 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 12 *97 Ba 0.41980096367099 0.16980096367099 0.00000000000000 137.327 > 13 98 Ba 0.91980096367099 0.16980096367099 0.00000000000000 137.327 > 13 99 Ba 0.41980096367099 0.66980096367099 0.00000000000000 137.327 > 13 100 Ba 0.91980096367099 0.66980096367099 0.00000000000000 137.327 > 13 101 Ba 0.16980096367099 0.08019903632901 0.00000000000000 137.327 > 14 102 Ba 0.66980096367099 0.08019903632901 0.00000000000000 137.327 > 14 103 Ba 0.16980096367099 0.58019903632901 0.00000000000000 137.327 > 14 104 Ba 0.66980096367099 0.58019903632901 0.00000000000000 137.327 > 14 105 Ba 0.33019903632901 0.41980096367099 0.00000000000000 137.327 > 15 106 Ba 0.83019903632901 0.41980096367099 0.00000000000000 137.327 > 15 107 Ba 0.33019903632901 0.91980096367099 0.00000000000000 137.327 > 15 108 Ba 0.83019903632901 0.91980096367099 0.00000000000000 137.327 > 15 109 Ba 0.08019903632901 0.33019903632901 0.00000000000000 137.327 > 16 110 Ba 0.58019903632901 0.33019903632901 0.00000000000000 137.327 > 16 111 Ba 0.08019903632901 0.83019903632901 0.00000000000000 137.327 > 16 112 Ba 0.58019903632901 0.83019903632901 0.00000000000000 137.327 > 16 *113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 17 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 17 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 17 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 17 117 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 18 118 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 18 119 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 18 120 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 18 121 Ba 0.16980096367099 0.41980096367099 0.50000000000000 137.327 > 13 122 Ba 0.66980096367099 0.41980096367099 0.50000000000000 137.327 > 13 123 Ba 0.16980096367099 0.91980096367099 0.50000000000000 137.327 > 13 124 Ba 0.66980096367099 0.91980096367099 0.50000000000000 137.327 > 13 125 Ba 0.41980096367099 0.33019903632901 0.50000000000000 137.327 > 14 126 Ba 0.91980096367099 0.33019903632901 0.50000000000000 137.327 > 14 127 Ba 0.41980096367099 0.83019903632901 0.50000000000000 137.327 > 14 128 Ba 0.91980096367099 0.83019903632901 0.50000000000000 137.327 > 14 129 Ba 0.08019903632901 0.16980096367099 0.50000000000000 137.327 > 15 130 Ba 0.58019903632901 0.16980096367099 0.50000000000000 137.327 > 15 131 Ba 0.08019903632901 0.66980096367099 0.50000000000000 137.327 > 15 132 Ba 0.58019903632901 0.66980096367099 0.50000000000000 137.327 > 15 133 Ba 0.33019903632901 0.08019903632901 0.50000000000000 137.327 > 16 134 Ba 0.83019903632901 0.08019903632901 0.50000000000000 137.327 > 16 135 Ba 0.33019903632901 0.58019903632901 0.50000000000000 137.327 > 16 136 Ba 0.83019903632901 0.58019903632901 0.50000000000000 137.327 > 16 137 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 17 138 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 17 139 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 17 140 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 17 141 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 18 142 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 18 143 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 18 144 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2517066 0.0000000 0.0000000 0.0000000 6.2517066 0.0000000 0.0000000 0.0000000 6.6201878 -------------------------- Born effective charges -------------------------- 1 S -1.9525413 -0.5772740 -0.6370726 -0.5772740 -1.9525413 -0.6370726 -0.8120202 -0.8120202 -2.2364506 2 S -1.9525413 -0.5772740 0.6370726 -0.5772740 -1.9525413 0.6370726 0.8120202 0.8120202 -2.2364506 3 S -1.9525413 -0.5772740 -0.6370726 -0.5772740 -1.9525413 -0.6370726 -0.8120202 -0.8120202 -2.2364506 4 S -1.9525413 0.5772740 -0.6370726 0.5772740 -1.9525413 0.6370726 -0.8120202 0.8120202 -2.2364506 5 S -1.9525413 0.5772740 0.6370726 0.5772740 -1.9525413 -0.6370726 0.8120202 -0.8120202 -2.2364506 6 S -1.9525413 0.5772740 -0.6370726 0.5772740 -1.9525413 0.6370726 -0.8120202 0.8120202 -2.2364506 7 S -1.9525413 0.5772740 0.6370726 0.5772740 -1.9525413 -0.6370726 0.8120202 -0.8120202 -2.2364506 8 S -1.9525413 -0.5772740 0.6370726 -0.5772740 -1.9525413 0.6370726 0.8120202 0.8120202 -2.2364506 9 S -2.8697563 0.4778701 0.0000000 -0.4778701 -2.8697563 0.0000000 0.0000000 0.0000000 -2.8876924 10 S -2.8697563 -0.4778701 0.0000000 0.4778701 -2.8697563 0.0000000 0.0000000 0.0000000 -2.8876924 11 Ti 2.3979073 0.0000000 0.0000000 0.0000000 2.3979073 0.0000000 0.0000000 0.0000000 3.4658173 12 Ti 2.3979073 0.0000000 0.0000000 0.0000000 2.3979073 0.0000000 0.0000000 0.0000000 3.4658173 13 Ba 2.7224178 0.1625499 0.0000000 0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 14 Ba 2.7224178 -0.1625499 0.0000000 -0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 15 Ba 2.7224178 -0.1625499 0.0000000 -0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 16 Ba 2.7224178 0.1625499 0.0000000 0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 17 Ba 2.8371785 0.0000000 0.0000000 0.0000000 2.8371785 0.0000000 0.0000000 0.0000000 2.5676219 18 Ba 2.8371785 0.0000000 0.0000000 0.0000000 2.8371785 0.0000000 0.0000000 0.0000000 2.5676219 ---------------------------------------------------------------------------- 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: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.057 Solver_block: 160 / 160 - Time: 0.767 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.863 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), 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 23:25:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:25:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.181395300000000 4.181395300000000 6.906051285000000 b 4.181395300000000 -4.181395300000000 6.906051285000000 c 4.181395300000000 4.181395300000000 -6.906051285000000 Atomic positions (fractional): 1 S 0.99797948959622 0.49797948959622 0.80041608027873 32.065 2 S 0.30243659068251 0.80243659068251 0.80041608027873 32.065 3 S 0.00202051040378 0.50202051040378 0.19958391972127 32.065 4 S 0.80243659068251 0.00202051040378 0.50000000000000 32.065 5 S 0.50202051040378 0.30243659068251 0.50000000000000 32.065 6 S 0.19756340931748 0.99797948959622 0.50000000000000 32.065 7 S 0.49797948959622 0.69756340931748 0.50000000000000 32.065 8 S 0.69756340931748 0.19756340931748 0.19958391972127 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 12 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 13 Ba 0.33960192734198 0.83960192734198 0.17920385468397 137.327 14 Ba 0.16039807265802 0.33960192734198 0.50000000000000 137.327 15 Ba 0.83960192734198 0.66039807265802 0.50000000000000 137.327 16 Ba 0.66039807265802 0.16039807265802 0.82079614531603 137.327 17 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 18 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.725581200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.725581200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.812102570000000 Atomic positions (fractional): 1 S 0.07510402006968 0.32510402006968 0.34777144945685 32.065 > 1 2 S 0.57510402006968 0.32510402006968 0.34777144945685 32.065 > 1 3 S 0.07510402006968 0.82510402006968 0.34777144945685 32.065 > 1 4 S 0.57510402006968 0.82510402006968 0.34777144945685 32.065 > 1 5 S 0.32510402006968 0.07510402006968 0.15222855054315 32.065 > 5 6 S 0.82510402006968 0.07510402006968 0.15222855054315 32.065 > 5 7 S 0.32510402006968 0.57510402006968 0.15222855054315 32.065 > 5 8 S 0.82510402006968 0.57510402006968 0.15222855054315 32.065 > 5 9 S 0.17489597993032 0.42489597993032 0.15222855054315 32.065 > 9 10 S 0.67489597993032 0.42489597993032 0.15222855054315 32.065 > 9 11 S 0.17489597993032 0.92489597993032 0.15222855054315 32.065 > 9 12 S 0.67489597993032 0.92489597993032 0.15222855054315 32.065 > 9 13 S 0.42489597993032 0.32510402006968 0.15222855054315 32.065 > 13 14 S 0.92489597993032 0.32510402006968 0.15222855054315 32.065 > 13 15 S 0.42489597993032 0.82510402006968 0.15222855054315 32.065 > 13 16 S 0.92489597993032 0.82510402006968 0.15222855054315 32.065 > 13 17 S 0.07510402006968 0.17489597993032 0.15222855054315 32.065 > 17 18 S 0.57510402006968 0.17489597993032 0.15222855054315 32.065 > 17 19 S 0.07510402006968 0.67489597993032 0.15222855054315 32.065 > 17 20 S 0.57510402006968 0.67489597993032 0.15222855054315 32.065 > 17 21 S 0.32510402006968 0.42489597993032 0.34777144945685 32.065 > 21 22 S 0.82510402006968 0.42489597993032 0.34777144945685 32.065 > 21 23 S 0.32510402006968 0.92489597993032 0.34777144945685 32.065 > 21 24 S 0.82510402006968 0.92489597993032 0.34777144945685 32.065 > 21 25 S 0.17489597993032 0.07510402006968 0.34777144945685 32.065 > 25 26 S 0.67489597993032 0.07510402006968 0.34777144945685 32.065 > 25 27 S 0.17489597993032 0.57510402006968 0.34777144945685 32.065 > 25 28 S 0.67489597993032 0.57510402006968 0.34777144945685 32.065 > 25 29 S 0.42489597993032 0.17489597993032 0.34777144945685 32.065 > 29 30 S 0.92489597993032 0.17489597993032 0.34777144945685 32.065 > 29 31 S 0.42489597993032 0.67489597993032 0.34777144945685 32.065 > 29 32 S 0.92489597993032 0.67489597993032 0.34777144945685 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.32510402006968 0.07510402006968 0.84777144945685 32.065 > 1 42 S 0.82510402006968 0.07510402006968 0.84777144945685 32.065 > 1 43 S 0.32510402006968 0.57510402006968 0.84777144945685 32.065 > 1 44 S 0.82510402006968 0.57510402006968 0.84777144945685 32.065 > 1 45 S 0.07510402006968 0.32510402006968 0.65222855054315 32.065 > 5 46 S 0.57510402006968 0.32510402006968 0.65222855054315 32.065 > 5 47 S 0.07510402006968 0.82510402006968 0.65222855054315 32.065 > 5 48 S 0.57510402006968 0.82510402006968 0.65222855054315 32.065 > 5 49 S 0.42489597993032 0.17489597993032 0.65222855054315 32.065 > 9 50 S 0.92489597993032 0.17489597993032 0.65222855054315 32.065 > 9 51 S 0.42489597993032 0.67489597993032 0.65222855054315 32.065 > 9 52 S 0.92489597993032 0.67489597993032 0.65222855054315 32.065 > 9 53 S 0.17489597993032 0.07510402006968 0.65222855054315 32.065 > 13 54 S 0.67489597993032 0.07510402006968 0.65222855054315 32.065 > 13 55 S 0.17489597993032 0.57510402006968 0.65222855054315 32.065 > 13 56 S 0.67489597993032 0.57510402006968 0.65222855054315 32.065 > 13 57 S 0.32510402006968 0.42489597993032 0.65222855054315 32.065 > 17 58 S 0.82510402006968 0.42489597993032 0.65222855054315 32.065 > 17 59 S 0.32510402006968 0.92489597993032 0.65222855054315 32.065 > 17 60 S 0.82510402006968 0.92489597993032 0.65222855054315 32.065 > 17 61 S 0.07510402006968 0.17489597993032 0.84777144945685 32.065 > 21 62 S 0.57510402006968 0.17489597993032 0.84777144945685 32.065 > 21 63 S 0.07510402006968 0.67489597993032 0.84777144945685 32.065 > 21 64 S 0.57510402006968 0.67489597993032 0.84777144945685 32.065 > 21 65 S 0.42489597993032 0.32510402006968 0.84777144945685 32.065 > 25 66 S 0.92489597993032 0.32510402006968 0.84777144945685 32.065 > 25 67 S 0.42489597993032 0.82510402006968 0.84777144945685 32.065 > 25 68 S 0.92489597993032 0.82510402006968 0.84777144945685 32.065 > 25 69 S 0.17489597993032 0.42489597993032 0.84777144945685 32.065 > 29 70 S 0.67489597993032 0.42489597993032 0.84777144945685 32.065 > 29 71 S 0.17489597993032 0.92489597993032 0.84777144945685 32.065 > 29 72 S 0.67489597993032 0.92489597993032 0.84777144945685 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 81 82 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 81 83 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 81 84 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 81 85 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 85 86 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 85 87 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 85 88 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 85 89 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 81 90 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 81 91 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 81 92 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 81 93 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 85 94 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 85 95 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 85 96 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 85 97 Ba 0.41980096367099 0.16980096367099 0.00000000000000 137.327 > 97 98 Ba 0.91980096367099 0.16980096367099 0.00000000000000 137.327 > 97 99 Ba 0.41980096367099 0.66980096367099 0.00000000000000 137.327 > 97 100 Ba 0.91980096367099 0.66980096367099 0.00000000000000 137.327 > 97 101 Ba 0.16980096367099 0.08019903632901 0.00000000000000 137.327 > 101 102 Ba 0.66980096367099 0.08019903632901 0.00000000000000 137.327 > 101 103 Ba 0.16980096367099 0.58019903632901 0.00000000000000 137.327 > 101 104 Ba 0.66980096367099 0.58019903632901 0.00000000000000 137.327 > 101 105 Ba 0.33019903632901 0.41980096367099 0.00000000000000 137.327 > 105 106 Ba 0.83019903632901 0.41980096367099 0.00000000000000 137.327 > 105 107 Ba 0.33019903632901 0.91980096367099 0.00000000000000 137.327 > 105 108 Ba 0.83019903632901 0.91980096367099 0.00000000000000 137.327 > 105 109 Ba 0.08019903632901 0.33019903632901 0.00000000000000 137.327 > 109 110 Ba 0.58019903632901 0.33019903632901 0.00000000000000 137.327 > 109 111 Ba 0.08019903632901 0.83019903632901 0.00000000000000 137.327 > 109 112 Ba 0.58019903632901 0.83019903632901 0.00000000000000 137.327 > 109 113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 117 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 117 118 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 117 119 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 117 120 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 117 121 Ba 0.16980096367099 0.41980096367099 0.50000000000000 137.327 > 97 122 Ba 0.66980096367099 0.41980096367099 0.50000000000000 137.327 > 97 123 Ba 0.16980096367099 0.91980096367099 0.50000000000000 137.327 > 97 124 Ba 0.66980096367099 0.91980096367099 0.50000000000000 137.327 > 97 125 Ba 0.41980096367099 0.33019903632901 0.50000000000000 137.327 > 101 126 Ba 0.91980096367099 0.33019903632901 0.50000000000000 137.327 > 101 127 Ba 0.41980096367099 0.83019903632901 0.50000000000000 137.327 > 101 128 Ba 0.91980096367099 0.83019903632901 0.50000000000000 137.327 > 101 129 Ba 0.08019903632901 0.16980096367099 0.50000000000000 137.327 > 105 130 Ba 0.58019903632901 0.16980096367099 0.50000000000000 137.327 > 105 131 Ba 0.08019903632901 0.66980096367099 0.50000000000000 137.327 > 105 132 Ba 0.58019903632901 0.66980096367099 0.50000000000000 137.327 > 105 133 Ba 0.33019903632901 0.08019903632901 0.50000000000000 137.327 > 109 134 Ba 0.83019903632901 0.08019903632901 0.50000000000000 137.327 > 109 135 Ba 0.33019903632901 0.58019903632901 0.50000000000000 137.327 > 109 136 Ba 0.83019903632901 0.58019903632901 0.50000000000000 137.327 > 109 137 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 113 138 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 113 139 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 113 140 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 113 141 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 117 142 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 117 143 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 117 144 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2517066 0.0000000 0.0000000 0.0000000 6.2517066 0.0000000 0.0000000 0.0000000 6.6201878 -------------------------- Born effective charges -------------------------- 1 S -1.9525413 -0.5772740 -0.6370726 -0.5772740 -1.9525413 -0.6370726 -0.8120202 -0.8120202 -2.2364506 2 S -1.9525413 -0.5772740 0.6370726 -0.5772740 -1.9525413 0.6370726 0.8120202 0.8120202 -2.2364506 3 S -1.9525413 -0.5772740 -0.6370726 -0.5772740 -1.9525413 -0.6370726 -0.8120202 -0.8120202 -2.2364506 4 S -1.9525413 0.5772740 -0.6370726 0.5772740 -1.9525413 0.6370726 -0.8120202 0.8120202 -2.2364506 5 S -1.9525413 0.5772740 0.6370726 0.5772740 -1.9525413 -0.6370726 0.8120202 -0.8120202 -2.2364506 6 S -1.9525413 0.5772740 -0.6370726 0.5772740 -1.9525413 0.6370726 -0.8120202 0.8120202 -2.2364506 7 S -1.9525413 0.5772740 0.6370726 0.5772740 -1.9525413 -0.6370726 0.8120202 -0.8120202 -2.2364506 8 S -1.9525413 -0.5772740 0.6370726 -0.5772740 -1.9525413 0.6370726 0.8120202 0.8120202 -2.2364506 9 S -2.8697563 0.4778701 0.0000000 -0.4778701 -2.8697563 0.0000000 0.0000000 0.0000000 -2.8876924 10 S -2.8697563 -0.4778701 0.0000000 0.4778701 -2.8697563 0.0000000 0.0000000 0.0000000 -2.8876924 11 Ti 2.3979073 0.0000000 0.0000000 0.0000000 2.3979073 0.0000000 0.0000000 0.0000000 3.4658173 12 Ti 2.3979073 0.0000000 0.0000000 0.0000000 2.3979073 0.0000000 0.0000000 0.0000000 3.4658173 13 Ba 2.7224178 0.1625499 0.0000000 0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 14 Ba 2.7224178 -0.1625499 0.0000000 -0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 15 Ba 2.7224178 -0.1625499 0.0000000 -0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 16 Ba 2.7224178 0.1625499 0.0000000 0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 17 Ba 2.8371785 0.0000000 0.0000000 0.0000000 2.8371785 0.0000000 0.0000000 0.0000000 2.5676219 18 Ba 2.8371785 0.0000000 0.0000000 0.0000000 2.8371785 0.0000000 0.0000000 0.0000000 2.5676219 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxx) 0.00000000 (yxx) 0.00000000 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (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 23:26:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:26:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.181395300000000 4.181395300000000 6.906051285000000 b 4.181395300000000 -4.181395300000000 6.906051285000000 c 4.181395300000000 4.181395300000000 -6.906051285000000 Atomic positions (fractional): 1 S 0.99797948959622 0.49797948959622 0.80041608027873 32.065 2 S 0.30243659068251 0.80243659068251 0.80041608027873 32.065 3 S 0.00202051040378 0.50202051040378 0.19958391972127 32.065 4 S 0.80243659068251 0.00202051040378 0.50000000000000 32.065 5 S 0.50202051040378 0.30243659068251 0.50000000000000 32.065 6 S 0.19756340931748 0.99797948959622 0.50000000000000 32.065 7 S 0.49797948959622 0.69756340931748 0.50000000000000 32.065 8 S 0.69756340931748 0.19756340931748 0.19958391972127 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 12 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 13 Ba 0.33960192734198 0.83960192734198 0.17920385468397 137.327 14 Ba 0.16039807265802 0.33960192734198 0.50000000000000 137.327 15 Ba 0.83960192734198 0.66039807265802 0.50000000000000 137.327 16 Ba 0.66039807265802 0.16039807265802 0.82079614531603 137.327 17 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 18 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.725581200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.725581200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.812102570000000 Atomic positions (fractional): 1 S 0.07510402006968 0.32510402006968 0.34777144945685 32.065 > 1 2 S 0.57510402006968 0.32510402006968 0.34777144945685 32.065 > 1 3 S 0.07510402006968 0.82510402006968 0.34777144945685 32.065 > 1 4 S 0.57510402006968 0.82510402006968 0.34777144945685 32.065 > 1 5 S 0.32510402006968 0.07510402006968 0.15222855054315 32.065 > 5 6 S 0.82510402006968 0.07510402006968 0.15222855054315 32.065 > 5 7 S 0.32510402006968 0.57510402006968 0.15222855054315 32.065 > 5 8 S 0.82510402006968 0.57510402006968 0.15222855054315 32.065 > 5 9 S 0.17489597993032 0.42489597993032 0.15222855054315 32.065 > 9 10 S 0.67489597993032 0.42489597993032 0.15222855054315 32.065 > 9 11 S 0.17489597993032 0.92489597993032 0.15222855054315 32.065 > 9 12 S 0.67489597993032 0.92489597993032 0.15222855054315 32.065 > 9 13 S 0.42489597993032 0.32510402006968 0.15222855054315 32.065 > 13 14 S 0.92489597993032 0.32510402006968 0.15222855054315 32.065 > 13 15 S 0.42489597993032 0.82510402006968 0.15222855054315 32.065 > 13 16 S 0.92489597993032 0.82510402006968 0.15222855054315 32.065 > 13 17 S 0.07510402006968 0.17489597993032 0.15222855054315 32.065 > 17 18 S 0.57510402006968 0.17489597993032 0.15222855054315 32.065 > 17 19 S 0.07510402006968 0.67489597993032 0.15222855054315 32.065 > 17 20 S 0.57510402006968 0.67489597993032 0.15222855054315 32.065 > 17 21 S 0.32510402006968 0.42489597993032 0.34777144945685 32.065 > 21 22 S 0.82510402006968 0.42489597993032 0.34777144945685 32.065 > 21 23 S 0.32510402006968 0.92489597993032 0.34777144945685 32.065 > 21 24 S 0.82510402006968 0.92489597993032 0.34777144945685 32.065 > 21 25 S 0.17489597993032 0.07510402006968 0.34777144945685 32.065 > 25 26 S 0.67489597993032 0.07510402006968 0.34777144945685 32.065 > 25 27 S 0.17489597993032 0.57510402006968 0.34777144945685 32.065 > 25 28 S 0.67489597993032 0.57510402006968 0.34777144945685 32.065 > 25 29 S 0.42489597993032 0.17489597993032 0.34777144945685 32.065 > 29 30 S 0.92489597993032 0.17489597993032 0.34777144945685 32.065 > 29 31 S 0.42489597993032 0.67489597993032 0.34777144945685 32.065 > 29 32 S 0.92489597993032 0.67489597993032 0.34777144945685 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.32510402006968 0.07510402006968 0.84777144945685 32.065 > 1 42 S 0.82510402006968 0.07510402006968 0.84777144945685 32.065 > 1 43 S 0.32510402006968 0.57510402006968 0.84777144945685 32.065 > 1 44 S 0.82510402006968 0.57510402006968 0.84777144945685 32.065 > 1 45 S 0.07510402006968 0.32510402006968 0.65222855054315 32.065 > 5 46 S 0.57510402006968 0.32510402006968 0.65222855054315 32.065 > 5 47 S 0.07510402006968 0.82510402006968 0.65222855054315 32.065 > 5 48 S 0.57510402006968 0.82510402006968 0.65222855054315 32.065 > 5 49 S 0.42489597993032 0.17489597993032 0.65222855054315 32.065 > 9 50 S 0.92489597993032 0.17489597993032 0.65222855054315 32.065 > 9 51 S 0.42489597993032 0.67489597993032 0.65222855054315 32.065 > 9 52 S 0.92489597993032 0.67489597993032 0.65222855054315 32.065 > 9 53 S 0.17489597993032 0.07510402006968 0.65222855054315 32.065 > 13 54 S 0.67489597993032 0.07510402006968 0.65222855054315 32.065 > 13 55 S 0.17489597993032 0.57510402006968 0.65222855054315 32.065 > 13 56 S 0.67489597993032 0.57510402006968 0.65222855054315 32.065 > 13 57 S 0.32510402006968 0.42489597993032 0.65222855054315 32.065 > 17 58 S 0.82510402006968 0.42489597993032 0.65222855054315 32.065 > 17 59 S 0.32510402006968 0.92489597993032 0.65222855054315 32.065 > 17 60 S 0.82510402006968 0.92489597993032 0.65222855054315 32.065 > 17 61 S 0.07510402006968 0.17489597993032 0.84777144945685 32.065 > 21 62 S 0.57510402006968 0.17489597993032 0.84777144945685 32.065 > 21 63 S 0.07510402006968 0.67489597993032 0.84777144945685 32.065 > 21 64 S 0.57510402006968 0.67489597993032 0.84777144945685 32.065 > 21 65 S 0.42489597993032 0.32510402006968 0.84777144945685 32.065 > 25 66 S 0.92489597993032 0.32510402006968 0.84777144945685 32.065 > 25 67 S 0.42489597993032 0.82510402006968 0.84777144945685 32.065 > 25 68 S 0.92489597993032 0.82510402006968 0.84777144945685 32.065 > 25 69 S 0.17489597993032 0.42489597993032 0.84777144945685 32.065 > 29 70 S 0.67489597993032 0.42489597993032 0.84777144945685 32.065 > 29 71 S 0.17489597993032 0.92489597993032 0.84777144945685 32.065 > 29 72 S 0.67489597993032 0.92489597993032 0.84777144945685 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 81 82 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 81 83 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 81 84 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 81 85 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 85 86 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 85 87 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 85 88 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 85 89 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 81 90 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 81 91 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 81 92 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 81 93 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 85 94 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 85 95 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 85 96 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 85 97 Ba 0.41980096367099 0.16980096367099 0.00000000000000 137.327 > 97 98 Ba 0.91980096367099 0.16980096367099 0.00000000000000 137.327 > 97 99 Ba 0.41980096367099 0.66980096367099 0.00000000000000 137.327 > 97 100 Ba 0.91980096367099 0.66980096367099 0.00000000000000 137.327 > 97 101 Ba 0.16980096367099 0.08019903632901 0.00000000000000 137.327 > 101 102 Ba 0.66980096367099 0.08019903632901 0.00000000000000 137.327 > 101 103 Ba 0.16980096367099 0.58019903632901 0.00000000000000 137.327 > 101 104 Ba 0.66980096367099 0.58019903632901 0.00000000000000 137.327 > 101 105 Ba 0.33019903632901 0.41980096367099 0.00000000000000 137.327 > 105 106 Ba 0.83019903632901 0.41980096367099 0.00000000000000 137.327 > 105 107 Ba 0.33019903632901 0.91980096367099 0.00000000000000 137.327 > 105 108 Ba 0.83019903632901 0.91980096367099 0.00000000000000 137.327 > 105 109 Ba 0.08019903632901 0.33019903632901 0.00000000000000 137.327 > 109 110 Ba 0.58019903632901 0.33019903632901 0.00000000000000 137.327 > 109 111 Ba 0.08019903632901 0.83019903632901 0.00000000000000 137.327 > 109 112 Ba 0.58019903632901 0.83019903632901 0.00000000000000 137.327 > 109 113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 117 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 117 118 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 117 119 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 117 120 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 117 121 Ba 0.16980096367099 0.41980096367099 0.50000000000000 137.327 > 97 122 Ba 0.66980096367099 0.41980096367099 0.50000000000000 137.327 > 97 123 Ba 0.16980096367099 0.91980096367099 0.50000000000000 137.327 > 97 124 Ba 0.66980096367099 0.91980096367099 0.50000000000000 137.327 > 97 125 Ba 0.41980096367099 0.33019903632901 0.50000000000000 137.327 > 101 126 Ba 0.91980096367099 0.33019903632901 0.50000000000000 137.327 > 101 127 Ba 0.41980096367099 0.83019903632901 0.50000000000000 137.327 > 101 128 Ba 0.91980096367099 0.83019903632901 0.50000000000000 137.327 > 101 129 Ba 0.08019903632901 0.16980096367099 0.50000000000000 137.327 > 105 130 Ba 0.58019903632901 0.16980096367099 0.50000000000000 137.327 > 105 131 Ba 0.08019903632901 0.66980096367099 0.50000000000000 137.327 > 105 132 Ba 0.58019903632901 0.66980096367099 0.50000000000000 137.327 > 105 133 Ba 0.33019903632901 0.08019903632901 0.50000000000000 137.327 > 109 134 Ba 0.83019903632901 0.08019903632901 0.50000000000000 137.327 > 109 135 Ba 0.33019903632901 0.58019903632901 0.50000000000000 137.327 > 109 136 Ba 0.83019903632901 0.58019903632901 0.50000000000000 137.327 > 109 137 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 113 138 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 113 139 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 113 140 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 113 141 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 117 142 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 117 143 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 117 144 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2517066 0.0000000 0.0000000 0.0000000 6.2517066 0.0000000 0.0000000 0.0000000 6.6201878 -------------------------- Born effective charges -------------------------- 1 S -1.9525413 -0.5772740 -0.6370726 -0.5772740 -1.9525413 -0.6370726 -0.8120202 -0.8120202 -2.2364506 2 S -1.9525413 -0.5772740 0.6370726 -0.5772740 -1.9525413 0.6370726 0.8120202 0.8120202 -2.2364506 3 S -1.9525413 -0.5772740 -0.6370726 -0.5772740 -1.9525413 -0.6370726 -0.8120202 -0.8120202 -2.2364506 4 S -1.9525413 0.5772740 -0.6370726 0.5772740 -1.9525413 0.6370726 -0.8120202 0.8120202 -2.2364506 5 S -1.9525413 0.5772740 0.6370726 0.5772740 -1.9525413 -0.6370726 0.8120202 -0.8120202 -2.2364506 6 S -1.9525413 0.5772740 -0.6370726 0.5772740 -1.9525413 0.6370726 -0.8120202 0.8120202 -2.2364506 7 S -1.9525413 0.5772740 0.6370726 0.5772740 -1.9525413 -0.6370726 0.8120202 -0.8120202 -2.2364506 8 S -1.9525413 -0.5772740 0.6370726 -0.5772740 -1.9525413 0.6370726 0.8120202 0.8120202 -2.2364506 9 S -2.8697563 0.4778701 0.0000000 -0.4778701 -2.8697563 0.0000000 0.0000000 0.0000000 -2.8876924 10 S -2.8697563 -0.4778701 0.0000000 0.4778701 -2.8697563 0.0000000 0.0000000 0.0000000 -2.8876924 11 Ti 2.3979073 0.0000000 0.0000000 0.0000000 2.3979073 0.0000000 0.0000000 0.0000000 3.4658173 12 Ti 2.3979073 0.0000000 0.0000000 0.0000000 2.3979073 0.0000000 0.0000000 0.0000000 3.4658173 13 Ba 2.7224178 0.1625499 0.0000000 0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 14 Ba 2.7224178 -0.1625499 0.0000000 -0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 15 Ba 2.7224178 -0.1625499 0.0000000 -0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 16 Ba 2.7224178 0.1625499 0.0000000 0.1625499 2.7224178 0.0000000 0.0000000 0.0000000 2.9000278 17 Ba 2.8371785 0.0000000 0.0000000 0.0000000 2.8371785 0.0000000 0.0000000 0.0000000 2.5676219 18 Ba 2.8371785 0.0000000 0.0000000 0.0000000 2.8371785 0.0000000 0.0000000 0.0000000 2.5676219 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxx) 0.00000000 (yxx) 0.00000000 (yxx) 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 ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.53, Number of G-points: 299, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 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 1.252 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 12.166 ( 0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 13.723 ( 0.000 0.000 0.000) 0.000 13.723 ( 0.000 0.000 0.000) 0.000 13.725 ( 0.000 0.000 0.000) 0.000 13.725 ( 0.000 0.000 0.000) 0.000 13.881 ( 0.000 0.000 0.000) 0.000 14.005 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 -7.161 -3.966) 8.186 1.229 ( -0.000 7.161 3.966) 8.186 1.431 ( -0.000 -5.971 2.254) 6.382 1.431 ( 0.000 5.971 -2.254) 6.382 1.566 ( 0.000 -2.046 -5.770) 6.122 1.566 ( -0.000 2.046 5.770) 6.122 1.934 ( 0.000 1.948 -3.262) 3.799 1.934 ( -0.000 -1.948 3.262) 3.799 2.014 ( 0.000 1.578 -1.968) 2.523 2.014 ( -0.000 -1.578 1.968) 2.523 2.279 ( 0.000 -0.860 -3.640) 3.740 2.279 ( -0.000 0.860 3.640) 3.740 2.481 ( 0.000 -12.354 -3.960) 12.974 2.481 ( -0.000 12.354 3.960) 12.974 2.511 ( 0.000 1.854 -1.402) 2.324 2.511 ( -0.000 -1.854 1.402) 2.324 2.894 ( 0.000 -2.650 -9.300) 9.670 2.894 ( -0.000 2.650 9.300) 9.670 2.937 ( -0.000 -3.955 0.874) 4.050 2.937 ( 0.000 3.955 -0.874) 4.050 3.183 ( 0.000 3.487 -2.582) 4.339 3.183 ( -0.000 -3.487 2.582) 4.339 3.218 ( 0.000 2.044 -10.862) 11.053 3.218 ( -0.000 -2.044 10.862) 11.053 3.383 ( 0.000 3.008 -8.098) 8.639 3.383 ( -0.000 -3.008 8.098) 8.639 3.532 ( -0.000 -6.962 4.603) 8.346 3.532 ( 0.000 6.962 -4.603) 8.346 3.715 ( -0.000 -6.842 0.045) 6.842 3.715 ( 0.000 6.842 -0.045) 6.842 4.378 ( 0.000 -3.677 -2.319) 4.347 4.378 ( -0.000 3.677 2.319) 4.347 4.575 ( 0.000 -8.447 -5.755) 10.221 4.575 ( -0.000 8.447 5.755) 10.221 5.182 ( 0.000 -5.764 -1.424) 5.937 5.182 ( -0.000 5.764 1.424) 5.937 5.419 ( -0.000 -4.355 2.402) 4.974 5.419 ( 0.000 4.355 -2.402) 4.974 5.498 ( 0.000 4.315 -4.302) 6.093 5.498 ( -0.000 -4.315 4.302) 6.093 5.905 ( 0.000 -1.862 -4.228) 4.619 5.905 ( -0.000 1.862 4.228) 4.619 6.129 ( 0.000 3.813 -3.749) 5.347 6.129 ( -0.000 -3.813 3.749) 5.347 6.210 ( 0.000 -1.524 -2.905) 3.280 6.210 ( -0.000 1.524 2.905) 3.280 12.207 ( 0.000 0.817 -0.647) 1.042 12.207 ( -0.000 -0.817 0.647) 1.042 13.624 ( 0.000 0.916 -1.861) 2.075 13.624 ( -0.000 -0.916 1.861) 2.075 13.945 ( 0.000 -0.057 -0.894) 0.896 13.945 ( -0.000 0.057 0.894) 0.896 14.182 ( -0.000 -8.431 2.672) 8.844 14.182 ( 0.000 8.431 -2.672) 8.844 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 6.557 -9.825 -7.100) 13.782 1.241 ( -0.861 -2.784 8.909) 9.374 1.293 ( 2.526 -9.446 -9.591) 13.696 1.511 ( -4.079 5.362 -7.367) 9.983 1.633 ( 0.530 7.507 -3.779) 8.421 1.659 ( 0.266 4.574 -1.337) 4.773 1.842 ( -1.335 -4.552 -3.346) 5.805 1.987 ( -0.901 -1.276 -1.726) 2.328 1.999 ( 2.267 -1.402 -1.698) 3.160 2.042 ( 0.229 4.332 1.503) 4.592 2.196 ( -4.255 -0.823 -0.932) 4.433 2.269 ( 5.623 -8.386 -5.937) 11.713 2.303 ( 0.295 0.205 -1.728) 1.765 2.504 ( -1.947 0.498 -0.474) 2.064 2.579 ( 1.475 -2.498 2.297) 3.700 2.626 ( -0.027 4.520 3.874) 5.953 2.766 ( -5.355 -4.372 3.130) 7.588 2.843 ( 2.718 -3.586 -8.022) 9.198 2.902 ( -0.168 0.199 -0.692) 0.739 3.030 ( 1.496 2.468 -1.205) 3.128 3.089 ( 0.038 -0.178 4.183) 4.187 3.188 ( 2.657 -1.631 1.727) 3.564 3.217 ( -3.426 0.386 2.081) 4.027 3.241 ( -3.784 3.669 -7.516) 9.180 3.357 ( 3.453 -2.968 6.948) 8.307 3.394 ( -0.403 -0.143 -3.849) 3.872 3.523 ( 2.642 -0.971 -0.934) 2.966 3.621 ( 0.368 -3.820 -0.778) 3.916 3.838 ( 9.759 8.062 -3.568) 13.152 3.968 ( 6.904 9.824 -2.974) 12.370 4.192 ( -4.189 -9.778 -3.337) 11.149 4.389 ( -7.461 0.991 0.422) 7.538 4.444 ( -4.096 2.753 2.749) 5.649 4.708 ( -5.909 9.670 9.247) 14.626 5.061 ( 1.976 -6.518 -2.199) 7.157 5.275 ( 1.511 2.328 -0.112) 2.777 5.343 ( 1.126 -3.797 0.946) 4.072 5.434 ( 0.739 -2.481 2.200) 3.397 5.497 ( 1.296 2.092 -2.247) 3.332 5.601 ( -0.950 5.617 -4.093) 7.015 5.751 ( -5.875 -5.870 -2.836) 8.776 5.914 ( 0.845 -0.662 2.940) 3.130 5.988 ( -2.206 -0.556 3.523) 4.194 6.068 ( -8.714 5.212 2.442) 10.443 6.301 ( 6.481 -2.129 7.103) 9.848 6.363 ( 5.088 0.190 0.791) 5.153 12.196 ( 0.235 -0.545 0.026) 0.595 12.225 ( 0.005 0.703 -1.191) 1.383 13.578 ( -1.418 -1.142 4.087) 4.474 13.628 ( -0.687 0.633 -1.195) 1.517 13.943 ( 1.085 -1.207 0.726) 1.778 13.963 ( 2.116 -0.470 -3.310) 3.956 14.045 ( 0.038 -4.805 1.466) 5.024 14.334 ( -4.240 9.328 -4.162) 11.060 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 14.776 14.776 0.000) 20.896 0.741 ( 16.146 16.146 0.000) 22.835 1.093 ( 25.628 25.628 0.000) 36.244 1.237 ( 0.732 0.732 0.000) 1.035 1.408 ( 0.321 0.321 0.000) 0.454 1.558 ( -3.833 -3.833 0.000) 5.421 1.701 ( 3.107 3.107 0.000) 4.394 1.809 ( -3.724 -3.724 0.000) 5.266 1.924 ( -0.729 -0.729 0.000) 1.030 2.116 ( 3.202 3.202 0.000) 4.528 2.162 ( 10.881 10.881 0.000) 15.388 2.198 ( -2.590 -2.590 0.000) 3.663 2.317 ( -1.866 -1.866 0.000) 2.640 2.446 ( 2.693 2.693 0.000) 3.808 2.556 ( -1.202 -1.202 0.000) 1.700 2.774 ( -1.030 -1.030 0.000) 1.457 2.822 ( 2.530 2.530 0.000) 3.577 2.841 ( -1.859 -1.859 0.000) 2.629 2.890 ( -5.249 -5.249 0.000) 7.423 2.914 ( -3.621 -3.621 0.000) 5.121 2.996 ( 0.435 0.435 0.000) 0.616 3.075 ( 1.334 1.334 0.000) 1.886 3.224 ( -2.575 -2.575 0.000) 3.642 3.248 ( 7.025 7.025 0.000) 9.934 3.387 ( -1.120 -1.120 0.000) 1.584 3.427 ( 6.569 6.569 0.000) 9.290 3.507 ( 2.925 2.925 0.000) 4.137 3.510 ( -8.804 -8.804 0.000) 12.450 3.930 ( 0.535 0.535 0.000) 0.756 4.103 ( -1.982 -1.982 0.000) 2.803 4.113 ( 0.082 0.082 0.000) 0.116 4.159 ( -0.465 -0.465 0.000) 0.658 4.669 ( -5.044 -5.044 0.000) 7.133 4.844 ( 6.405 6.405 0.000) 9.058 5.085 ( -6.526 -6.526 0.000) 9.229 5.252 ( 2.252 2.252 0.000) 3.185 5.276 ( 2.225 2.225 0.000) 3.146 5.425 ( 0.117 0.117 0.000) 0.166 5.459 ( 1.058 1.058 0.000) 1.496 5.598 ( 1.108 1.108 0.000) 1.566 5.648 ( -4.839 -4.839 0.000) 6.843 5.993 ( 0.718 0.718 0.000) 1.015 6.117 ( -4.882 -4.882 0.000) 6.904 6.257 ( -5.595 -5.595 0.000) 7.913 6.315 ( -1.601 -1.601 0.000) 2.264 6.666 ( 4.060 4.060 0.000) 5.742 12.180 ( 0.629 0.629 0.000) 0.889 12.196 ( -0.059 -0.059 0.000) 0.084 13.654 ( -3.085 -3.085 0.000) 4.362 13.727 ( 0.059 0.059 0.000) 0.083 13.752 ( 1.275 1.275 0.000) 1.803 13.904 ( 0.803 0.803 0.000) 1.136 14.034 ( 1.397 1.397 0.000) 1.976 14.305 ( -0.279 -0.279 0.000) 0.394 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.290 0.290 0.000) 0.410 1.148 ( 10.749 10.749 0.000) 15.202 1.326 ( -6.278 -6.278 0.000) 8.878 1.427 ( 0.653 0.653 0.000) 0.923 1.544 ( 12.151 12.151 0.000) 17.185 1.717 ( -1.098 -1.098 0.000) 1.552 1.853 ( 4.628 4.628 0.000) 6.544 1.872 ( 11.023 11.023 0.000) 15.590 1.877 ( -2.139 -2.139 0.000) 3.025 2.066 ( -3.305 -3.305 0.000) 4.675 2.181 ( -4.568 -4.568 0.000) 6.460 2.351 ( 2.796 2.796 0.000) 3.954 2.384 ( -5.498 -5.498 0.000) 7.775 2.491 ( 6.819 6.819 0.000) 9.643 2.545 ( 2.334 2.334 0.000) 3.300 2.718 ( -3.916 -3.916 0.000) 5.538 2.775 ( -1.822 -1.822 0.000) 2.576 2.807 ( 2.112 2.112 0.000) 2.986 2.836 ( 2.175 2.175 0.000) 3.077 2.930 ( 2.317 2.317 0.000) 3.276 2.979 ( -7.081 -7.081 0.000) 10.014 2.995 ( -0.189 -0.189 0.000) 0.268 3.184 ( 3.725 3.725 0.000) 5.268 3.185 ( 0.062 0.062 0.000) 0.088 3.521 ( 0.832 0.832 0.000) 1.177 3.585 ( 7.717 7.717 0.000) 10.914 3.616 ( 2.345 2.345 0.000) 3.316 3.793 ( 11.129 11.129 0.000) 15.738 3.951 ( 0.475 0.475 0.000) 0.672 4.017 ( -2.027 -2.027 0.000) 2.866 4.043 ( -4.200 -4.200 0.000) 5.940 4.047 ( -2.474 -2.474 0.000) 3.498 4.445 ( -5.939 -5.939 0.000) 8.399 4.748 ( -10.191 -10.191 0.000) 14.413 5.086 ( 4.989 4.989 0.000) 7.056 5.313 ( -2.955 -2.955 0.000) 4.179 5.376 ( 4.204 4.204 0.000) 5.945 5.421 ( -0.364 -0.364 0.000) 0.515 5.483 ( 0.213 0.213 0.000) 0.301 5.494 ( 0.269 0.269 0.000) 0.381 5.642 ( 0.894 0.894 0.000) 1.264 5.955 ( -8.876 -8.876 0.000) 12.553 5.964 ( -2.582 -2.582 0.000) 3.651 6.023 ( 0.641 0.641 0.000) 0.906 6.217 ( -3.072 -3.072 0.000) 4.344 6.770 ( 1.222 1.222 0.000) 1.729 12.195 ( 0.021 0.021 0.000) 0.029 12.209 ( 0.713 0.713 0.000) 1.008 13.520 ( -3.072 -3.072 0.000) 4.344 13.729 ( 0.012 0.012 0.000) 0.016 13.805 ( 1.150 1.150 0.000) 1.627 13.932 ( 0.545 0.545 0.000) 0.771 14.109 ( 2.223 2.223 0.000) 3.144 14.274 ( -1.347 -1.347 0.000) 1.905 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.445 ( -0.000 -0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.100 ( -0.000 -0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.036 ( -0.000 -0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.250 ( -0.000 -0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.233 ( -0.000 -0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.602 ( -0.000 -0.000 0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 12.196 ( 0.000 0.000 0.000) 0.000 12.225 ( 0.000 0.000 0.000) 0.000 13.452 ( 0.000 0.000 0.000) 0.000 13.729 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 13.943 ( 0.000 0.000 0.000) 0.000 14.192 ( 0.000 0.000 0.000) 0.000 14.209 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 -14.567 -13.188) 19.650 0.689 ( 0.000 -16.470 -18.094) 24.467 1.127 ( 0.000 -24.378 -26.320) 35.875 1.381 ( -0.000 -0.026 3.132) 3.133 1.564 ( 0.000 13.163 -19.890) 23.851 1.648 ( 0.000 3.699 -5.556) 6.675 1.729 ( 0.000 -3.442 -4.882) 5.973 1.936 ( -0.000 -0.607 2.419) 2.494 1.939 ( 0.000 -0.165 -3.282) 3.287 1.977 ( 0.000 -1.618 -1.340) 2.100 2.032 ( -0.000 -2.625 2.439) 3.583 2.224 ( -0.000 1.143 0.332) 1.190 2.361 ( -0.000 0.849 0.497) 0.984 2.422 ( 0.000 -4.017 -3.697) 5.460 2.565 ( -0.000 -1.230 5.376) 5.515 2.601 ( -0.000 -6.955 10.415) 12.524 2.810 ( 0.000 -0.207 -2.352) 2.361 2.814 ( 0.000 5.435 -4.241) 6.894 2.987 ( 0.000 7.648 0.673) 7.677 3.000 ( -0.000 -4.019 2.780) 4.887 3.028 ( 0.000 -1.552 -1.713) 2.311 3.205 ( 0.000 4.376 -8.449) 9.515 3.210 ( 0.000 0.953 -5.301) 5.386 3.246 ( -0.000 3.015 2.171) 3.716 3.339 ( 0.000 -3.728 -0.869) 3.828 3.359 ( -0.000 -5.253 2.534) 5.833 3.484 ( 0.000 -5.319 -0.904) 5.396 3.672 ( -0.000 2.250 1.300) 2.598 3.831 ( 0.000 8.628 -1.620) 8.779 3.902 ( -0.000 -2.396 1.494) 2.824 4.119 ( -0.000 0.964 0.435) 1.058 4.593 ( 0.000 16.331 -14.376) 21.757 4.641 ( -0.000 3.051 6.251) 6.956 4.833 ( 0.000 -4.702 -4.136) 6.262 5.093 ( -0.000 6.930 6.485) 9.491 5.234 ( 0.000 -0.092 -1.264) 1.267 5.256 ( -0.000 -4.186 -0.169) 4.190 5.421 ( -0.000 -2.787 3.087) 4.159 5.448 ( 0.000 0.471 -3.076) 3.111 5.648 ( 0.000 -4.142 -3.089) 5.167 5.702 ( 0.000 4.686 -0.045) 4.686 5.939 ( -0.000 -3.056 5.108) 5.952 6.121 ( -0.000 -8.118 11.680) 14.224 6.289 ( -0.000 3.621 2.045) 4.158 6.318 ( -0.000 2.959 2.971) 4.193 6.364 ( -0.000 -1.069 6.146) 6.238 12.177 ( 0.000 -0.505 -0.451) 0.677 12.209 ( 0.000 0.236 -1.297) 1.319 13.649 ( -0.000 -0.840 4.343) 4.423 13.662 ( -0.000 -0.069 3.413) 3.413 13.833 ( 0.000 -1.444 -5.171) 5.368 13.867 ( 0.000 -3.705 -1.267) 3.916 14.008 ( -0.000 -2.299 2.102) 3.115 14.491 ( 0.000 13.880 -10.878) 17.635 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 18.188 -0.376) 18.192 1.049 ( -0.000 18.158 9.708) 20.590 1.347 ( -0.000 -2.725 11.951) 12.258 1.378 ( 0.000 -0.681 -3.309) 3.378 1.556 ( -0.000 -4.267 3.110) 5.280 1.603 ( -0.000 12.269 7.801) 14.539 1.822 ( -0.000 6.336 6.673) 9.202 1.965 ( -0.000 2.574 1.860) 3.175 1.968 ( 0.000 2.696 -4.044) 4.860 2.015 ( 0.000 1.890 -2.758) 3.344 2.114 ( 0.000 7.809 0.994) 7.872 2.193 ( -0.000 -1.672 3.272) 3.675 2.337 ( 0.000 -1.443 -1.134) 1.835 2.503 ( -0.000 3.078 3.265) 4.487 2.551 ( 0.000 -1.627 -1.131) 1.982 2.667 ( -0.000 -3.649 0.257) 3.658 2.719 ( -0.000 -7.468 5.063) 9.022 2.835 ( 0.000 7.133 0.925) 7.193 2.933 ( 0.000 2.824 -4.125) 5.000 2.980 ( -0.000 -4.465 2.094) 4.931 3.121 ( -0.000 5.014 2.571) 5.634 3.134 ( -0.000 -2.415 4.740) 5.320 3.245 ( 0.000 1.942 -4.871) 5.244 3.248 ( 0.000 4.956 -1.739) 5.253 3.433 ( 0.000 5.766 -3.916) 6.970 3.459 ( -0.000 -9.636 1.079) 9.696 3.479 ( 0.000 2.421 -0.099) 2.423 3.578 ( -0.000 4.285 2.106) 4.774 3.626 ( -0.000 -10.752 2.736) 11.095 3.853 ( -0.000 -7.064 -0.035) 7.064 4.219 ( 0.000 8.379 -1.791) 8.569 4.455 ( -0.000 -1.807 5.963) 6.231 4.534 ( 0.000 -6.591 -4.075) 7.749 4.896 ( 0.000 -9.073 -4.360) 10.066 4.991 ( -0.000 6.715 1.661) 6.917 5.232 ( -0.000 -0.567 1.127) 1.262 5.357 ( 0.000 5.489 -0.851) 5.554 5.431 ( -0.000 -1.103 2.984) 3.182 5.489 ( 0.000 3.959 -3.718) 5.431 5.567 ( -0.000 -8.067 1.346) 8.178 5.748 ( -0.000 5.303 3.719) 6.477 5.971 ( 0.000 1.133 -3.223) 3.416 6.175 ( 0.000 -0.754 -3.625) 3.703 6.185 ( -0.000 -6.706 1.447) 6.860 6.247 ( 0.000 -3.609 -2.445) 4.359 6.360 ( 0.000 -1.749 -7.774) 7.968 12.193 ( 0.000 1.073 -0.013) 1.073 12.203 ( -0.000 -0.342 0.936) 0.997 13.636 ( -0.000 -2.169 0.064) 2.170 13.660 ( 0.000 0.095 -3.079) 3.081 13.874 ( -0.000 2.501 3.709) 4.473 13.923 ( -0.000 1.613 0.865) 1.830 14.085 ( 0.000 5.622 -2.276) 6.065 14.288 ( -0.000 -7.508 4.517) 8.763 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.021 -3.402 10.242) 10.792 1.344 ( 2.245 -4.218 -3.972) 6.214 1.381 ( 0.355 11.672 4.540) 12.529 1.461 ( -1.686 5.358 0.505) 5.640 1.523 ( 3.631 5.752 -3.517) 7.657 1.691 ( -0.942 2.358 -8.381) 8.757 1.887 ( -1.801 3.312 1.309) 3.991 1.966 ( -1.352 2.835 2.309) 3.898 2.014 ( -1.420 -4.427 -0.260) 4.656 2.038 ( 0.211 2.587 -1.376) 2.937 2.230 ( -0.225 1.878 -1.930) 2.702 2.251 ( -4.575 -0.905 -3.462) 5.809 2.422 ( 1.076 6.774 2.399) 7.266 2.469 ( -2.331 1.023 2.211) 3.372 2.536 ( 2.153 -6.248 0.880) 6.667 2.618 ( 7.668 -2.120 -2.831) 8.445 2.727 ( 4.150 5.301 9.303) 11.484 2.859 ( -2.612 0.460 2.327) 3.528 2.917 ( -3.660 -1.553 1.657) 4.308 2.973 ( -2.464 -2.194 6.313) 7.123 3.027 ( -0.759 -0.637 0.874) 1.321 3.135 ( -2.273 0.860 -2.783) 3.695 3.236 ( -4.355 3.458 -2.366) 6.043 3.245 ( 1.181 2.008 1.756) 2.917 3.411 ( 3.580 -0.774 -5.742) 6.810 3.526 ( 0.396 1.173 -6.127) 6.251 3.565 ( 9.439 -9.093 4.329) 13.803 3.675 ( 2.380 2.452 1.124) 3.597 3.760 ( 6.619 -0.867 -2.199) 7.028 3.798 ( 6.920 11.085 -2.454) 13.295 4.299 ( -3.968 3.721 1.897) 5.761 4.369 ( -4.797 -2.199 0.758) 5.331 4.411 ( -5.733 1.904 3.008) 6.749 4.617 ( -5.275 -11.906 -4.688) 13.841 5.162 ( 0.919 6.655 1.429) 6.868 5.213 ( 1.079 -4.900 -0.657) 5.060 5.388 ( 0.625 -3.225 1.184) 3.492 5.425 ( 0.275 -0.529 1.888) 1.979 5.486 ( 1.850 2.523 -0.913) 3.259 5.562 ( -1.646 4.912 -3.006) 5.989 5.803 ( -3.127 3.956 3.421) 6.094 5.923 ( -7.039 -5.994 -1.045) 9.305 5.985 ( -2.600 -2.217 -0.239) 3.425 6.016 ( -4.803 -0.755 -0.736) 4.917 6.207 ( 2.362 -4.148 5.704) 7.437 6.493 ( 10.200 -3.587 -7.112) 12.942 12.198 ( 0.148 -0.249 0.528) 0.602 12.219 ( 0.135 1.223 -0.405) 1.296 13.551 ( -2.788 -2.257 2.328) 4.276 13.662 ( 0.453 -0.401 -2.583) 2.653 13.912 ( -0.360 1.520 2.553) 2.993 13.953 ( 1.270 0.098 2.597) 2.893 14.142 ( -1.282 -1.373 -0.750) 2.022 14.237 ( -0.470 4.656 -3.381) 5.773 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 12.456 7.087 -2.360) 14.524 1.088 ( 16.323 4.218 -8.643) 18.946 1.352 ( 1.187 1.616 -6.851) 7.139 1.381 ( 0.135 0.074 3.905) 3.908 1.519 ( -5.443 -3.465 -5.060) 8.200 1.683 ( 3.311 4.321 -1.058) 5.546 1.779 ( 5.101 -4.298 -2.436) 7.101 1.882 ( 8.277 4.109 -8.880) 12.815 1.953 ( 2.257 -2.179 -2.336) 3.911 2.122 ( -4.307 0.834 2.669) 5.135 2.194 ( 6.948 5.228 1.495) 8.823 2.205 ( 3.962 4.121 3.085) 6.496 2.286 ( -1.920 -4.390 -0.088) 4.792 2.504 ( -1.641 -4.019 0.314) 4.353 2.586 ( 1.731 7.806 -4.273) 9.066 2.682 ( -6.842 1.229 1.445) 7.100 2.743 ( -1.306 0.385 -0.854) 1.607 2.819 ( 2.068 -1.499 -0.272) 2.569 2.879 ( 2.831 -2.455 -0.251) 3.756 2.967 ( 2.427 -1.875 -3.208) 4.438 3.089 ( -2.418 -4.094 -4.837) 6.783 3.140 ( 0.395 0.690 -2.631) 2.748 3.183 ( 0.911 -2.382 1.908) 3.185 3.258 ( -4.383 -6.177 -2.493) 7.974 3.364 ( 0.977 0.959 2.717) 3.042 3.482 ( 4.076 4.015 5.971) 8.269 3.522 ( 6.604 5.819 0.005) 8.802 3.621 ( 6.712 3.778 -0.309) 7.708 3.788 ( -10.234 10.604 -1.718) 14.837 3.930 ( -9.944 6.052 -0.930) 11.678 4.162 ( 8.534 -5.507 0.686) 10.180 4.338 ( 0.510 -10.346 -5.007) 11.505 4.510 ( -6.178 -2.875 3.183) 7.521 4.849 ( -10.660 -5.273 5.726) 13.199 5.019 ( 7.214 3.010 -2.147) 8.106 5.268 ( -0.944 3.289 -0.498) 3.458 5.359 ( 4.829 -0.004 0.703) 4.880 5.444 ( -1.518 1.154 -3.165) 3.695 5.481 ( 3.109 -0.627 2.595) 4.098 5.542 ( -6.171 -2.021 -2.038) 6.806 5.697 ( 5.449 -4.145 -2.772) 7.386 5.973 ( 0.437 -0.034 3.218) 3.248 6.035 ( -2.011 -4.977 1.440) 5.558 6.103 ( -7.257 -7.309 1.258) 10.377 6.280 ( -2.901 1.096 -2.376) 3.907 6.545 ( -1.008 9.736 10.978) 14.708 12.196 ( 0.952 0.352 0.051) 1.016 12.204 ( -0.241 0.102 -0.960) 0.995 13.602 ( -2.652 -2.730 -1.366) 4.044 13.658 ( 0.654 -0.412 4.514) 4.580 13.875 ( 1.993 0.383 -5.153) 5.538 13.941 ( 1.269 1.443 -1.397) 2.376 14.078 ( 3.959 -0.229 1.226) 4.151 14.280 ( -5.216 -1.006 -1.213) 5.449 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 3.038 -3.038 10.351) 11.208 1.312 ( 2.439 -2.439 -3.144) 4.667 1.446 ( -5.887 5.887 0.529) 8.342 1.504 ( 1.195 -1.195 -1.857) 2.511 1.604 ( -0.122 0.122 -2.041) 2.048 1.848 ( 1.929 -1.929 -8.900) 9.309 1.905 ( 0.172 -0.172 2.182) 2.196 1.939 ( -5.753 5.753 -1.393) 8.255 1.982 ( 0.537 -0.537 -0.266) 0.805 2.015 ( -3.115 3.115 -3.947) 5.915 2.125 ( -1.954 1.954 -0.103) 2.765 2.347 ( -4.193 4.193 -4.599) 7.504 2.374 ( -2.036 2.036 6.101) 6.746 2.433 ( 3.284 -3.284 3.704) 5.940 2.549 ( 2.065 -2.065 3.798) 4.791 2.674 ( 2.670 -2.670 -7.308) 8.226 2.675 ( 0.312 -0.312 -0.380) 0.583 2.834 ( -2.483 2.483 3.047) 4.649 2.984 ( 2.317 -2.317 8.668) 9.267 2.992 ( -1.235 1.235 -0.348) 1.781 3.122 ( -0.998 0.998 -7.194) 7.331 3.131 ( -2.599 2.599 3.161) 4.848 3.195 ( -4.754 4.754 -3.045) 7.380 3.297 ( 0.865 -0.865 -8.489) 8.577 3.362 ( 7.752 -7.752 4.780) 11.959 3.531 ( 2.017 -2.017 -3.377) 4.420 3.573 ( 8.367 -8.367 4.858) 12.792 3.625 ( -1.700 1.700 -0.905) 2.569 4.028 ( 0.725 -0.725 -0.302) 1.070 4.165 ( 0.962 -0.962 -2.362) 2.726 4.186 ( 1.385 -1.385 -3.269) 3.811 4.258 ( -2.417 2.417 -1.189) 3.620 4.314 ( -2.690 2.690 0.060) 3.805 4.380 ( -9.196 9.196 7.712) 15.120 5.129 ( 3.008 -3.008 -0.359) 4.269 5.247 ( -2.110 2.110 1.338) 3.270 5.389 ( 2.253 -2.253 -0.744) 3.271 5.441 ( 2.446 -2.446 1.697) 3.853 5.555 ( -0.445 0.445 -2.343) 2.425 5.622 ( -3.222 3.222 -0.535) 4.587 5.678 ( -1.422 1.422 -0.751) 2.147 5.841 ( -7.348 7.348 2.042) 10.590 5.906 ( 0.968 -0.968 1.400) 1.958 5.975 ( 1.223 -1.223 -2.169) 2.774 6.192 ( 2.574 -2.574 10.239) 10.867 6.557 ( 5.786 -5.786 -6.461) 10.426 12.197 ( 0.173 -0.173 0.297) 0.385 12.235 ( -0.560 0.560 -0.506) 0.940 13.491 ( -0.449 0.449 2.816) 2.886 13.662 ( 0.404 -0.404 -2.732) 2.791 13.923 ( -0.287 0.287 2.333) 2.368 13.970 ( 0.611 -0.611 4.341) 4.426 14.106 ( 1.966 -1.966 -4.005) 4.876 14.292 ( -5.846 5.846 -3.151) 8.848 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -2.461 0.174 -8.409) 8.763 1.338 ( 0.863 -5.456 -5.781) 7.996 1.377 ( 1.038 1.413 -0.376) 1.793 1.446 ( 5.931 2.863 -2.547) 7.062 1.631 ( -1.921 2.833 4.499) 5.653 1.722 ( 10.015 6.006 7.771) 14.027 1.863 ( 1.958 -0.021 0.482) 2.016 1.925 ( 2.250 -2.441 -4.249) 5.392 2.001 ( -4.057 -0.427 0.506) 4.110 2.047 ( -3.623 -1.779 4.635) 6.145 2.122 ( -1.657 -5.639 0.744) 5.924 2.221 ( 5.984 -0.087 0.736) 6.030 2.360 ( -1.225 -4.398 -2.489) 5.199 2.516 ( -0.529 4.968 1.991) 5.379 2.583 ( -2.969 1.855 -1.790) 3.932 2.699 ( -0.498 0.206 4.034) 4.070 2.756 ( -4.498 -2.084 -3.273) 5.940 2.808 ( -0.863 -4.313 -2.909) 5.273 2.942 ( 6.276 6.927 -5.432) 10.811 2.955 ( 2.416 1.065 -0.830) 2.768 3.006 ( 3.840 -2.702 -3.389) 5.790 3.086 ( 3.317 -0.180 3.086) 4.534 3.165 ( 0.335 -1.592 3.733) 4.072 3.261 ( 2.335 -1.305 1.632) 3.134 3.463 ( 0.006 1.821 2.898) 3.423 3.577 ( -1.362 3.702 3.983) 5.605 3.706 ( -7.845 3.029 -7.141) 11.032 3.786 ( -12.036 11.339 -4.055) 17.026 3.929 ( 5.309 8.742 1.383) 10.321 3.982 ( 11.890 11.062 4.775) 16.927 4.181 ( 7.859 -8.197 -3.569) 11.904 4.202 ( 6.484 -9.768 -4.289) 12.485 4.301 ( -6.235 -5.826 1.536) 8.671 4.463 ( -11.930 -9.928 5.801) 16.569 5.185 ( 3.711 1.168 -0.866) 3.986 5.214 ( -4.832 -0.815 0.308) 4.910 5.426 ( -1.683 1.685 -1.616) 2.878 5.458 ( 1.911 4.185 -0.941) 4.696 5.509 ( 1.995 -0.395 0.628) 2.128 5.540 ( 3.565 0.617 0.428) 3.643 5.708 ( 5.019 -4.972 -1.028) 7.139 5.766 ( -7.402 -8.302 1.170) 11.184 5.931 ( -1.260 -1.229 -0.794) 1.931 5.993 ( -0.471 -0.240 2.798) 2.848 6.240 ( -2.276 0.952 -9.102) 9.431 6.645 ( -2.899 4.914 9.278) 10.891 12.201 ( -0.189 0.138 -0.635) 0.677 12.222 ( 0.741 0.117 0.296) 0.807 13.501 ( -1.429 -1.947 -2.900) 3.774 13.660 ( 0.418 -0.409 4.806) 4.842 13.912 ( 0.834 0.234 -5.350) 5.420 13.977 ( 0.011 0.920 -4.018) 4.122 14.132 ( 0.918 0.398 2.853) 3.023 14.210 ( 0.683 -2.106 4.003) 4.574 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -14.046 14.046 5.263) 20.549 0.787 ( -11.213 11.213 14.991) 21.822 1.322 ( -11.144 11.144 18.181) 24.061 1.380 ( 0.049 -0.049 -3.606) 3.607 1.505 ( -0.591 0.591 20.255) 20.273 1.630 ( 3.428 -3.428 6.754) 8.314 1.751 ( -3.270 3.270 5.898) 7.495 1.792 ( 4.523 -4.523 -1.577) 6.588 1.941 ( 0.601 -0.601 1.819) 2.007 2.082 ( -3.683 3.683 -2.734) 5.882 2.111 ( -6.242 6.242 -3.364) 9.447 2.201 ( 2.003 -2.003 0.062) 2.834 2.324 ( 2.011 -2.011 0.725) 2.935 2.486 ( -3.363 3.363 2.475) 5.361 2.579 ( -0.435 0.435 2.911) 2.975 2.629 ( -4.204 4.204 -14.151) 15.349 2.811 ( 0.361 -0.361 -1.778) 1.850 2.858 ( -0.195 0.195 8.025) 8.030 2.898 ( 6.837 -6.837 -0.394) 9.677 2.905 ( 0.996 -0.996 -0.284) 1.436 3.111 ( -2.984 2.984 2.414) 4.861 3.160 ( 4.036 -4.036 7.330) 9.290 3.200 ( 2.427 -2.427 -0.707) 3.505 3.226 ( -2.607 2.607 0.387) 3.707 3.380 ( -4.418 4.418 -3.929) 7.381 3.422 ( -4.626 4.626 -0.137) 6.544 3.519 ( -3.642 3.642 1.018) 5.251 3.534 ( 11.971 -11.971 3.690) 17.328 3.918 ( -5.871 5.871 -5.723) 10.084 3.941 ( -0.601 0.601 1.124) 1.409 4.107 ( 1.400 -1.400 0.410) 2.023 4.418 ( 9.964 -9.964 11.144) 17.965 4.615 ( 3.774 -3.774 -4.999) 7.313 4.889 ( -5.048 5.048 3.792) 8.084 5.026 ( 6.398 -6.398 -6.347) 11.052 5.261 ( -2.208 2.208 0.821) 3.229 5.279 ( -1.921 1.921 0.443) 2.753 5.430 ( -1.422 1.422 -2.595) 3.283 5.465 ( -0.303 0.303 3.677) 3.702 5.623 ( -0.766 0.766 2.285) 2.529 5.659 ( 4.503 -4.503 1.308) 6.501 5.956 ( -1.094 1.094 -3.722) 4.031 6.075 ( 2.222 -2.222 -4.571) 5.547 6.235 ( 5.573 -5.573 -2.308) 8.213 6.314 ( 0.330 -0.330 -0.307) 0.559 6.499 ( -6.345 6.345 -13.544) 16.247 12.181 ( -0.499 0.499 0.255) 0.750 12.208 ( 0.110 -0.110 1.246) 1.256 13.645 ( -0.266 0.266 -4.804) 4.819 13.648 ( 1.688 -1.688 -0.814) 2.522 13.842 ( -1.098 1.098 5.716) 5.923 13.902 ( -2.474 2.474 0.415) 3.524 14.024 ( -1.638 1.638 -1.696) 2.872 14.401 ( 6.621 -6.621 7.770) 12.167 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -9.915 -10.203) 14.227 1.251 ( -0.000 -5.981 3.774) 7.072 1.273 ( 0.000 -6.331 -5.693) 8.515 1.556 ( 0.000 5.436 -8.354) 9.967 1.634 ( -0.000 3.724 1.937) 4.198 1.642 ( 0.000 7.375 -6.475) 9.814 1.877 ( -0.000 -2.922 4.161) 5.085 1.943 ( 0.000 -0.848 -5.279) 5.346 2.000 ( -0.000 -0.062 0.323) 0.329 2.049 ( 0.000 1.249 -6.090) 6.217 2.191 ( 0.000 -14.200 -6.837) 15.760 2.260 ( 0.000 -1.547 -4.757) 5.002 2.294 ( -0.000 0.553 2.767) 2.822 2.502 ( -0.000 -0.010 4.008) 4.008 2.577 ( 0.000 2.405 -2.584) 3.530 2.633 ( -0.000 1.548 1.921) 2.467 2.819 ( 0.000 -1.004 -6.378) 6.456 2.856 ( -0.000 -4.892 -0.121) 4.894 2.878 ( -0.000 -2.393 1.436) 2.791 3.023 ( 0.000 4.439 -1.287) 4.622 3.085 ( -0.000 -7.404 4.842) 8.847 3.136 ( -0.000 3.117 7.504) 8.126 3.228 ( 0.000 -3.160 -2.443) 3.994 3.265 ( 0.000 2.066 -0.104) 2.068 3.370 ( -0.000 -5.269 4.109) 6.681 3.387 ( 0.000 2.931 -2.684) 3.974 3.555 ( 0.000 8.551 -3.824) 9.367 3.621 ( 0.000 -3.027 -3.188) 4.396 3.702 ( 0.000 9.148 -4.925) 10.389 3.881 ( 0.000 8.301 -3.136) 8.874 4.236 ( 0.000 -9.859 -2.903) 10.278 4.442 ( -0.000 3.391 5.753) 6.678 4.515 ( 0.000 2.836 -0.685) 2.917 4.768 ( -0.000 9.608 8.803) 13.031 5.041 ( 0.000 -7.618 -2.957) 8.171 5.255 ( 0.000 1.837 -1.326) 2.265 5.330 ( -0.000 -4.367 2.166) 4.875 5.429 ( -0.000 -2.894 2.419) 3.771 5.482 ( 0.000 1.665 -2.168) 2.734 5.612 ( 0.000 6.367 -3.544) 7.286 5.823 ( 0.000 -5.817 -4.378) 7.280 5.903 ( -0.000 -1.629 4.041) 4.357 6.044 ( -0.000 -4.553 9.433) 10.474 6.186 ( -0.000 1.659 4.144) 4.463 6.220 ( 0.000 2.570 -2.162) 3.358 6.253 ( -0.000 2.224 3.828) 4.427 12.193 ( -0.000 -0.501 -0.074) 0.506 12.224 ( 0.000 0.843 -1.310) 1.557 13.600 ( -0.000 -1.313 3.286) 3.539 13.629 ( -0.000 -0.566 0.904) 1.067 13.936 ( 0.000 -0.782 -1.902) 2.056 13.937 ( 0.000 -0.848 -0.877) 1.219 14.044 ( -0.000 -5.469 1.093) 5.577 14.380 ( 0.000 11.311 -4.952) 12.348 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 24.239 -0.000) 24.239 0.538 ( 0.000 25.648 -0.000) 25.648 0.763 ( 0.000 37.163 -0.000) 37.163 1.236 ( -0.000 -1.123 0.000) 1.123 1.404 ( 0.000 0.283 -0.000) 0.283 1.592 ( -0.000 -2.872 0.000) 2.872 1.677 ( 0.000 4.719 -0.000) 4.719 1.917 ( 0.000 0.375 -0.000) 0.375 1.953 ( 0.000 1.195 -0.000) 1.195 1.972 ( 0.000 4.892 -0.000) 4.892 2.070 ( 0.000 1.058 -0.000) 1.058 2.226 ( -0.000 -2.487 0.000) 2.487 2.355 ( 0.000 0.346 -0.000) 0.346 2.391 ( 0.000 3.805 -0.000) 3.805 2.567 ( -0.000 -0.164 0.000) 0.164 2.749 ( -0.000 -6.861 0.000) 6.861 2.780 ( -0.000 -0.557 0.000) 0.557 2.864 ( -0.000 -1.350 0.000) 1.350 2.970 ( -0.000 -4.264 0.000) 4.264 3.001 ( 0.000 3.089 -0.000) 3.089 3.021 ( 0.000 2.042 -0.000) 2.042 3.029 ( 0.000 1.122 -0.000) 1.122 3.160 ( 0.000 3.369 -0.000) 3.369 3.275 ( -0.000 -2.282 0.000) 2.282 3.343 ( 0.000 4.244 -0.000) 4.244 3.379 ( 0.000 5.941 -0.000) 5.941 3.482 ( 0.000 4.366 -0.000) 4.366 3.694 ( -0.000 -13.530 0.000) 13.530 3.817 ( -0.000 -9.065 0.000) 9.065 4.013 ( -0.000 -7.326 0.000) 7.326 4.157 ( 0.000 8.517 -0.000) 8.517 4.254 ( 0.000 4.797 -0.000) 4.797 4.722 ( -0.000 -5.997 0.000) 5.997 4.770 ( 0.000 7.388 -0.000) 7.388 5.154 ( -0.000 -7.256 0.000) 7.256 5.223 ( 0.000 0.010 -0.000) 0.010 5.253 ( 0.000 4.613 -0.000) 4.613 5.413 ( -0.000 -0.666 0.000) 0.666 5.458 ( 0.000 3.130 -0.000) 3.130 5.613 ( 0.000 3.829 -0.000) 3.829 5.699 ( -0.000 -5.428 0.000) 5.428 5.985 ( 0.000 0.744 -0.000) 0.744 6.246 ( -0.000 -1.440 0.000) 1.440 6.305 ( -0.000 -5.019 0.000) 5.019 6.349 ( -0.000 -2.873 0.000) 2.873 6.503 ( -0.000 -1.558 0.000) 1.558 12.173 ( 0.000 0.710 -0.000) 0.710 12.196 ( -0.000 -0.107 0.000) 0.107 13.696 ( -0.000 -2.642 0.000) 2.642 13.718 ( -0.000 -0.778 0.000) 0.778 13.756 ( 0.000 3.079 -0.000) 3.079 13.894 ( 0.000 1.001 -0.000) 1.001 14.028 ( 0.000 2.391 -0.000) 2.391 14.291 ( -0.000 -1.668 0.000) 1.668 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 4.568 19.046 -0.000) 19.586 0.997 ( 3.011 5.536 -0.000) 6.301 1.327 ( 7.185 9.523 0.000) 11.930 1.414 ( 0.567 0.300 0.000) 0.641 1.474 ( -5.487 -2.738 -0.000) 6.132 1.607 ( 13.405 22.657 -0.000) 26.326 1.763 ( -2.784 -0.125 -0.000) 2.786 1.804 ( -1.923 5.783 -0.000) 6.095 1.931 ( -3.385 1.324 -0.000) 3.635 2.125 ( -2.291 -4.645 0.000) 5.180 2.208 ( 6.868 6.506 0.000) 9.461 2.283 ( -4.437 -1.492 -0.000) 4.681 2.337 ( 13.511 5.942 0.000) 14.759 2.463 ( -0.591 -0.556 -0.000) 0.812 2.513 ( -3.325 -3.342 -0.000) 4.715 2.694 ( 4.210 -5.015 0.000) 6.548 2.726 ( 5.259 -6.077 0.000) 8.036 2.817 ( -2.415 -0.557 -0.000) 2.479 2.892 ( -6.266 -0.593 -0.000) 6.294 2.945 ( -3.517 5.180 -0.000) 6.261 3.039 ( -3.939 1.901 -0.000) 4.374 3.106 ( 3.696 2.193 0.000) 4.298 3.209 ( -2.807 2.195 -0.000) 3.563 3.217 ( -12.279 -8.929 -0.000) 15.182 3.409 ( 7.738 7.401 0.000) 10.708 3.501 ( 1.293 3.369 -0.000) 3.609 3.574 ( 2.070 3.674 -0.000) 4.217 3.595 ( 8.288 9.839 0.000) 12.865 3.773 ( 11.047 -11.952 0.000) 16.276 3.925 ( 5.074 -9.992 0.000) 11.206 4.209 ( -7.356 5.666 -0.000) 9.285 4.249 ( -8.741 4.585 -0.000) 9.870 4.541 ( -3.391 -7.312 0.000) 8.060 4.901 ( -4.422 -10.349 0.000) 11.254 4.998 ( 2.931 7.262 -0.000) 7.831 5.263 ( 3.879 -0.591 0.000) 3.924 5.366 ( -0.097 5.359 -0.000) 5.360 5.410 ( 0.927 -0.887 0.000) 1.283 5.509 ( -1.942 3.481 -0.000) 3.986 5.525 ( -2.576 -6.605 0.000) 7.090 5.667 ( -2.910 5.048 -0.000) 5.827 6.010 ( 0.587 0.969 -0.000) 1.133 6.043 ( -6.494 -3.443 -0.000) 7.350 6.113 ( -6.373 -8.335 -0.000) 10.493 6.258 ( -0.979 -4.200 0.000) 4.313 6.657 ( 10.459 -3.472 0.000) 11.020 12.194 ( 0.039 -0.088 0.000) 0.096 12.197 ( 0.409 1.128 -0.000) 1.200 13.588 ( -3.415 -3.325 -0.000) 4.767 13.717 ( 1.171 -1.024 0.000) 1.556 13.810 ( -1.447 3.936 -0.000) 4.194 13.918 ( 0.667 0.487 0.000) 0.826 14.089 ( -0.346 4.001 -0.000) 4.016 14.276 ( 1.415 -2.174 0.000) 2.594 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 4.027 -4.027 -16.968) 17.898 1.094 ( 6.449 -6.449 -16.960) 19.257 1.239 ( -0.080 0.080 13.029) 13.030 1.581 ( 1.353 -1.353 -9.201) 9.398 1.715 ( -1.449 1.449 0.005) 2.050 1.765 ( -0.113 0.113 -6.356) 6.358 1.781 ( -5.066 5.066 -1.441) 7.308 1.948 ( 2.598 -2.598 -12.777) 13.295 1.979 ( -0.693 0.693 -1.319) 1.643 2.043 ( 5.444 -5.444 -1.335) 7.814 2.127 ( 0.658 -0.658 -6.239) 6.308 2.187 ( -0.471 0.471 2.015) 2.122 2.328 ( 2.217 -2.217 -0.704) 3.213 2.479 ( 2.887 -2.887 -0.206) 4.088 2.522 ( -0.175 0.175 -2.041) 2.056 2.649 ( 2.763 -2.763 -3.860) 5.493 2.754 ( -2.368 2.368 3.884) 5.128 2.860 ( -5.284 5.284 2.821) 7.987 2.914 ( 0.384 -0.384 -0.906) 1.056 2.958 ( 5.612 -5.612 -0.144) 7.938 3.127 ( -3.896 3.896 3.489) 6.522 3.170 ( 0.961 -0.961 -5.354) 5.524 3.211 ( 1.483 -1.483 5.413) 5.805 3.290 ( 0.053 -0.053 -4.877) 4.877 3.330 ( -0.683 0.683 2.672) 2.841 3.366 ( 1.552 -1.552 3.306) 3.968 3.586 ( 0.179 -0.179 -7.727) 7.731 3.614 ( -7.604 7.604 -4.170) 11.534 3.934 ( 4.999 -4.999 -6.321) 9.483 3.967 ( 0.854 -0.854 -1.579) 1.988 4.115 ( -0.155 0.155 -0.429) 0.482 4.471 ( -4.276 4.276 5.810) 8.387 4.540 ( -8.528 8.528 2.030) 12.230 4.870 ( -6.076 6.076 10.318) 13.428 4.953 ( 4.112 -4.112 -3.003) 6.544 5.273 ( 2.441 -2.441 -0.179) 3.457 5.294 ( 0.889 -0.889 -1.234) 1.762 5.391 ( 1.429 -1.429 1.115) 2.308 5.504 ( 1.838 -1.838 0.825) 2.727 5.666 ( 0.403 -0.403 -2.199) 2.272 5.705 ( -2.223 2.223 -4.015) 5.100 5.882 ( 2.112 -2.112 3.622) 4.695 5.974 ( 0.327 -0.327 5.498) 5.517 6.179 ( -5.518 5.518 3.609) 8.598 6.252 ( 2.789 -2.789 7.936) 8.862 6.342 ( 2.187 -2.187 1.874) 3.616 12.189 ( 0.137 -0.137 -0.509) 0.545 12.235 ( -0.338 0.338 -1.630) 1.699 13.566 ( -0.060 0.060 3.881) 3.882 13.623 ( 1.139 -1.139 1.799) 2.415 13.921 ( 0.792 -0.792 -1.252) 1.680 13.943 ( 1.508 -1.508 -5.172) 5.595 13.979 ( 1.737 -1.737 2.638) 3.605 14.520 ( -8.447 8.447 -5.023) 12.959 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.244 -2.613 0.000) 2.894 1.265 ( -7.469 0.848 -0.000) 7.517 1.363 ( 2.458 8.603 -0.000) 8.947 1.443 ( 0.903 1.634 -0.000) 1.867 1.677 ( 2.848 -1.090 0.000) 3.050 1.792 ( 1.579 9.395 -0.000) 9.527 1.845 ( -3.555 -0.133 -0.000) 3.557 1.969 ( 5.416 6.445 0.000) 8.418 1.978 ( 0.875 -3.216 0.000) 3.333 2.048 ( 1.931 4.675 -0.000) 5.058 2.120 ( -5.013 -1.321 -0.000) 5.184 2.260 ( -6.539 -5.985 -0.000) 8.865 2.337 ( -4.335 -0.617 -0.000) 4.378 2.536 ( 0.161 -1.801 0.000) 1.808 2.550 ( 5.059 -5.619 0.000) 7.561 2.747 ( 1.875 6.949 -0.000) 7.198 2.751 ( -5.900 -5.866 -0.000) 8.320 2.763 ( -2.455 0.820 -0.000) 2.589 2.876 ( 10.196 -2.134 0.000) 10.417 2.920 ( 5.957 8.647 0.000) 10.500 2.992 ( -0.793 3.229 -0.000) 3.325 3.128 ( -3.893 6.070 -0.000) 7.211 3.194 ( -1.675 0.446 -0.000) 1.733 3.263 ( 2.001 5.139 -0.000) 5.515 3.554 ( -2.452 3.135 -0.000) 3.980 3.569 ( 3.475 -8.000 0.000) 8.722 3.645 ( 0.989 -3.766 0.000) 3.893 3.740 ( 11.809 -13.495 0.000) 17.933 3.937 ( 7.355 4.629 0.000) 8.690 4.027 ( 11.362 11.478 0.000) 16.151 4.146 ( -9.715 6.667 -0.000) 11.783 4.162 ( -7.907 6.226 -0.000) 10.064 4.316 ( -5.187 -6.627 -0.000) 8.416 4.518 ( -9.313 -12.126 -0.000) 15.289 5.177 ( 1.622 3.748 -0.000) 4.084 5.216 ( -1.309 -5.285 0.000) 5.444 5.408 ( 0.125 -0.335 0.000) 0.358 5.447 ( 6.058 1.072 0.000) 6.152 5.521 ( -3.333 3.266 -0.000) 4.666 5.541 ( 2.172 4.289 -0.000) 4.808 5.700 ( -3.544 4.455 -0.000) 5.693 5.776 ( -7.993 -8.074 -0.000) 11.361 5.924 ( -1.415 -1.770 -0.000) 2.266 6.035 ( 0.135 0.585 -0.000) 0.600 6.140 ( -0.430 -4.440 0.000) 4.460 6.735 ( 5.558 -4.096 0.000) 6.904 12.195 ( 0.088 -0.025 0.000) 0.092 12.224 ( 0.065 0.822 -0.000) 0.824 13.474 ( -2.109 -1.472 -0.000) 2.572 13.719 ( 1.019 -0.981 0.000) 1.414 13.847 ( -1.677 2.719 -0.000) 3.195 13.935 ( 0.720 -0.227 0.000) 0.755 14.161 ( 1.247 1.777 0.000) 2.171 14.248 ( -2.011 0.267 -0.000) 2.028 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 2.820 1.764 -6.556) 7.351 1.260 ( -2.820 1.764 6.556) 7.351 1.439 ( -3.382 1.849 -2.058) 4.370 1.439 ( 3.382 1.849 2.058) 4.370 1.550 ( 2.485 -1.056 -6.629) 7.158 1.550 ( -2.485 -1.056 6.629) 7.158 1.937 ( 2.267 -0.494 -4.169) 4.771 1.937 ( -2.267 -0.494 4.169) 4.771 2.013 ( 0.248 0.300 -2.358) 2.390 2.013 ( -0.248 0.300 2.358) 2.390 2.221 ( 1.998 -4.293 -1.168) 4.877 2.221 ( -1.998 -4.293 1.168) 4.877 2.476 ( -3.880 -1.282 -1.184) 4.254 2.476 ( 3.880 -1.282 1.184) 4.254 2.564 ( 0.467 4.024 -2.833) 4.943 2.564 ( -0.467 4.024 2.833) 4.943 2.869 ( -2.952 -2.528 -3.517) 5.241 2.869 ( 2.952 -2.528 3.517) 5.241 2.952 ( 5.317 2.608 -5.979) 8.415 2.952 ( -5.317 2.608 5.979) 8.415 3.107 ( -5.424 -4.390 -6.726) 9.692 3.107 ( 5.424 -4.390 6.726) 9.692 3.228 ( -0.893 -2.860 -9.290) 9.761 3.228 ( 0.893 -2.860 9.290) 9.761 3.400 ( 0.001 4.009 -6.949) 8.023 3.400 ( -0.001 4.009 6.949) 8.023 3.651 ( -9.859 9.277 -4.296) 14.203 3.651 ( 9.859 9.277 4.296) 14.203 3.750 ( -9.169 3.854 -2.069) 10.159 3.750 ( 9.169 3.854 2.069) 10.159 4.344 ( 3.703 -3.418 -2.298) 5.538 4.344 ( -3.703 -3.418 2.298) 5.538 4.510 ( 9.023 -6.367 -6.484) 12.807 4.510 ( -9.023 -6.367 6.484) 12.807 5.192 ( -4.600 0.782 1.006) 4.773 5.192 ( 4.600 0.782 -1.006) 4.773 5.421 ( -3.383 0.532 -1.944) 3.938 5.421 ( 3.383 0.532 1.944) 3.938 5.506 ( -3.521 0.714 -2.891) 4.612 5.506 ( 3.521 0.714 2.891) 4.612 5.871 ( 2.690 -4.388 -3.505) 6.227 5.871 ( -2.690 -4.388 3.505) 6.227 6.001 ( -1.144 -5.407 -1.091) 5.633 6.001 ( 1.144 -5.407 1.091) 5.633 6.340 ( -0.618 6.757 -8.641) 10.987 6.340 ( 0.618 6.757 8.641) 10.987 12.209 ( -0.778 0.204 -0.638) 1.027 12.209 ( 0.778 0.204 0.638) 1.027 13.605 ( -1.427 -1.640 -3.349) 3.993 13.605 ( 1.427 -1.640 3.349) 3.993 13.962 ( -0.528 1.588 -2.017) 2.621 13.962 ( 0.528 1.588 2.017) 2.621 14.166 ( -6.138 -1.568 -3.339) 7.161 14.166 ( 6.138 -1.568 3.339) 7.161 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.311 0.311 -9.242) 9.253 1.249 ( -6.093 6.093 4.762) 9.846 1.390 ( -6.973 6.973 8.889) 13.277 1.437 ( 0.991 -0.991 0.284) 1.431 1.619 ( 2.610 -2.610 1.337) 3.926 1.649 ( 2.130 -2.130 7.811) 8.371 1.837 ( -1.362 1.362 4.282) 4.696 1.975 ( -0.588 0.588 1.863) 2.040 2.013 ( 3.841 -3.841 -6.289) 8.310 2.043 ( -1.378 1.378 -4.541) 4.942 2.110 ( 2.950 -2.950 1.417) 4.406 2.242 ( 4.495 -4.495 5.223) 8.227 2.415 ( -3.941 3.941 -0.847) 5.637 2.462 ( -0.728 0.728 5.797) 5.888 2.625 ( -0.302 0.302 -4.183) 4.204 2.625 ( 0.641 -0.641 -4.663) 4.750 2.703 ( -2.571 2.571 -2.768) 4.570 2.883 ( 1.260 -1.260 -2.379) 2.972 2.924 ( -4.786 4.786 9.973) 12.053 3.021 ( 2.779 -2.779 -2.149) 4.479 3.119 ( 6.923 -6.923 5.417) 11.190 3.129 ( -1.774 1.774 9.720) 10.038 3.141 ( 2.759 -2.759 0.931) 4.011 3.173 ( 1.688 -1.688 -7.809) 8.166 3.436 ( -4.015 4.015 5.273) 7.749 3.464 ( -4.413 4.413 -6.090) 8.720 3.660 ( -8.836 8.836 -3.364) 12.941 3.665 ( -5.883 5.883 -4.839) 9.624 4.006 ( -0.989 0.989 2.040) 2.474 4.088 ( -1.673 1.673 6.310) 6.740 4.111 ( 0.131 -0.131 3.404) 3.410 4.191 ( 5.468 -5.468 4.498) 8.946 4.366 ( 4.568 -4.568 -3.726) 7.458 4.544 ( 10.045 -10.045 -9.398) 17.033 5.118 ( -3.686 3.686 0.887) 5.288 5.276 ( 2.208 -2.208 -1.707) 3.558 5.381 ( -3.078 3.078 0.247) 4.360 5.466 ( -2.166 2.166 -1.061) 3.242 5.511 ( 0.627 -0.627 2.519) 2.670 5.578 ( 2.101 -2.101 3.939) 4.934 5.662 ( 0.704 -0.704 0.974) 1.393 5.889 ( 8.250 -8.250 -2.943) 12.033 5.935 ( -0.705 0.705 -1.557) 1.849 5.966 ( 0.647 -0.647 -0.912) 1.291 6.397 ( -3.265 3.265 -1.628) 4.896 6.433 ( -1.855 1.855 -3.957) 4.747 12.203 ( -0.488 0.488 -0.281) 0.745 12.222 ( 0.296 -0.296 0.926) 1.016 13.561 ( 0.168 -0.168 -4.674) 4.680 13.602 ( 1.657 -1.657 3.568) 4.268 13.973 ( -1.672 1.672 -2.327) 3.318 14.009 ( -1.516 1.516 6.291) 6.647 14.051 ( -1.534 1.534 -3.588) 4.192 14.231 ( 5.602 -5.602 2.306) 8.252 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 -3.191 10.914) 11.371 1.317 ( 0.000 -2.201 -5.953) 6.347 1.383 ( -0.000 11.774 4.422) 12.577 1.425 ( 0.000 9.143 -3.635) 9.839 1.533 ( -0.000 2.156 1.346) 2.541 1.704 ( 0.000 2.196 -7.822) 8.124 1.901 ( -0.000 -0.522 1.708) 1.786 1.992 ( 0.000 -0.834 -0.228) 0.865 2.045 ( 0.000 3.382 -8.285) 8.948 2.050 ( 0.000 3.261 -2.330) 4.008 2.194 ( -0.000 2.919 5.598) 6.313 2.320 ( 0.000 0.304 -0.349) 0.462 2.391 ( -0.000 15.564 5.577) 16.533 2.484 ( -0.000 -3.502 0.567) 3.547 2.506 ( -0.000 -6.451 1.607) 6.648 2.539 ( 0.000 -4.698 -2.341) 5.249 2.690 ( -0.000 5.505 10.270) 11.653 2.901 ( -0.000 -0.403 1.431) 1.486 2.936 ( -0.000 -0.710 8.006) 8.038 2.995 ( 0.000 2.564 -4.495) 5.175 3.100 ( -0.000 -2.256 -0.121) 2.259 3.133 ( -0.000 -7.887 2.711) 8.340 3.235 ( -0.000 -3.770 7.465) 8.363 3.263 ( 0.000 -1.113 -6.614) 6.707 3.399 ( 0.000 7.791 -7.982) 11.154 3.448 ( -0.000 -5.294 2.502) 5.856 3.529 ( 0.000 2.692 -4.902) 5.592 3.613 ( 0.000 7.834 -3.305) 8.502 3.718 ( -0.000 -4.954 -0.417) 4.972 3.719 ( 0.000 10.671 -0.348) 10.677 4.339 ( -0.000 2.189 1.489) 2.647 4.410 ( 0.000 -5.428 -1.106) 5.540 4.479 ( -0.000 4.865 4.487) 6.618 4.669 ( 0.000 -11.749 -4.138) 12.457 5.153 ( -0.000 7.733 1.437) 7.866 5.195 ( -0.000 -3.651 -0.085) 3.652 5.388 ( -0.000 -5.020 0.817) 5.086 5.430 ( -0.000 -3.025 3.050) 4.295 5.460 ( 0.000 4.437 -1.752) 4.770 5.581 ( 0.000 5.279 -4.622) 7.016 5.829 ( -0.000 2.079 4.033) 4.537 5.980 ( 0.000 -0.920 -3.852) 3.960 6.033 ( -0.000 -8.125 4.798) 9.436 6.134 ( -0.000 -2.636 1.608) 3.088 6.195 ( -0.000 -1.207 0.078) 1.209 6.306 ( 0.000 -3.077 -5.489) 6.292 12.196 ( -0.000 -0.234 0.460) 0.516 12.218 ( 0.000 1.372 -0.467) 1.449 13.589 ( -0.000 -2.309 1.648) 2.837 13.648 ( 0.000 -1.306 -0.774) 1.518 13.922 ( -0.000 2.103 1.147) 2.395 13.935 ( -0.000 -0.210 1.812) 1.824 14.163 ( -0.000 -5.389 -0.406) 5.404 14.236 ( 0.000 9.500 -2.608) 9.851 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 -0.000 -26.486) 26.486 0.493 ( 0.000 -0.000 -26.486) 26.486 0.768 ( 0.000 -0.000 -39.829) 39.829 1.381 ( -0.000 0.000 2.839) 2.839 1.684 ( 0.000 -0.000 -5.272) 5.272 1.684 ( 0.000 -0.000 -5.272) 5.272 1.870 ( 0.000 -0.000 -5.094) 5.094 1.935 ( 0.000 -0.000 -1.961) 1.961 1.935 ( 0.000 -0.000 -1.961) 1.961 1.960 ( 0.000 -0.000 -2.861) 2.861 1.960 ( 0.000 -0.000 -2.861) 2.861 2.235 ( -0.000 0.000 1.774) 1.774 2.372 ( 0.000 -0.000 -3.049) 3.049 2.372 ( 0.000 -0.000 -3.049) 3.049 2.492 ( -0.000 0.000 25.492) 25.492 2.573 ( 0.000 -0.000 -0.421) 0.421 2.802 ( 0.000 -0.000 -3.712) 3.712 2.925 ( -0.000 0.000 5.108) 5.108 2.925 ( -0.000 0.000 5.108) 5.108 2.957 ( 0.000 -0.000 -11.006) 11.006 3.125 ( -0.000 0.000 0.643) 0.643 3.271 ( -0.000 0.000 3.263) 3.263 3.271 ( -0.000 0.000 3.263) 3.263 3.273 ( 0.000 -0.000 -11.465) 11.465 3.333 ( 0.000 -0.000 -4.516) 4.516 3.390 ( -0.000 0.000 2.391) 2.391 3.390 ( -0.000 0.000 2.391) 2.391 3.438 ( 0.000 -0.000 -9.698) 9.698 3.927 ( 0.000 -0.000 -0.943) 0.943 3.927 ( 0.000 -0.000 -0.943) 0.943 4.141 ( -0.000 0.000 0.826) 0.826 4.653 ( -0.000 0.000 4.061) 4.061 4.800 ( 0.000 -0.000 -1.720) 1.720 5.170 ( -0.000 0.000 6.936) 6.936 5.192 ( -0.000 0.000 10.257) 10.257 5.209 ( 0.000 -0.000 -0.627) 0.627 5.209 ( 0.000 -0.000 -0.627) 0.627 5.389 ( -0.000 0.000 2.530) 2.530 5.389 ( -0.000 0.000 2.530) 2.530 5.603 ( 0.000 -0.000 -2.722) 2.722 5.603 ( 0.000 -0.000 -2.722) 2.722 5.797 ( 0.000 -0.000 -3.590) 3.590 5.997 ( -0.000 0.000 1.660) 1.660 6.326 ( -0.000 0.000 4.080) 4.080 6.349 ( -0.000 0.000 2.342) 2.342 6.349 ( -0.000 0.000 2.342) 2.342 12.173 ( 0.000 -0.000 -0.700) 0.700 12.211 ( 0.000 -0.000 -1.439) 1.439 13.638 ( -0.000 0.000 4.422) 4.422 13.638 ( -0.000 0.000 4.422) 4.422 13.819 ( 0.000 -0.000 -5.271) 5.271 13.819 ( 0.000 -0.000 -5.271) 5.271 13.986 ( -0.000 0.000 2.009) 2.009 14.740 ( 0.000 -0.000 -0.521) 0.521 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 1.899 -6.352 15.354) 16.724 1.272 ( 1.505 -2.064 -10.885) 11.181 1.476 ( -0.064 -3.294 -7.452) 8.147 1.565 ( -4.469 5.170 1.364) 6.969 1.601 ( 0.736 5.548 1.364) 5.761 1.790 ( 2.081 2.935 -7.334) 8.169 1.862 ( 2.737 -3.522 0.768) 4.526 1.975 ( 0.076 -0.870 2.204) 2.371 2.036 ( -3.003 3.320 -3.282) 5.552 2.102 ( -3.404 5.068 -5.055) 7.926 2.215 ( -6.743 -1.054 -2.397) 7.234 2.308 ( 2.985 -4.168 1.697) 5.400 2.366 ( 2.416 3.606 -4.288) 6.102 2.505 ( -2.316 0.513 1.826) 2.994 2.536 ( -2.687 1.423 2.913) 4.211 2.594 ( 4.096 1.803 -3.149) 5.472 2.737 ( -5.260 -4.327 -0.313) 6.818 2.891 ( -2.591 0.673 2.514) 3.672 2.910 ( 3.352 -1.528 5.908) 6.963 3.001 ( 3.568 6.587 3.596) 8.309 3.038 ( 2.256 1.451 -1.632) 3.140 3.131 ( 4.805 -3.464 0.416) 5.938 3.227 ( 2.243 -4.547 -2.824) 5.803 3.233 ( 2.879 -2.014 5.404) 6.446 3.367 ( -8.903 0.616 -3.846) 9.718 3.439 ( 5.378 -4.790 -0.932) 7.261 3.578 ( -4.138 4.331 -4.267) 7.354 3.679 ( -2.478 3.320 -5.171) 6.626 3.893 ( 8.917 7.714 -1.917) 11.945 4.022 ( 6.862 9.360 -2.617) 11.897 4.251 ( -3.847 -7.701 -2.307) 8.912 4.328 ( -1.548 -0.043 4.036) 4.323 4.429 ( -6.149 -4.693 0.171) 7.737 4.543 ( -6.432 7.683 7.912) 12.767 5.092 ( 0.935 -6.081 -1.166) 6.262 5.273 ( -0.576 4.106 0.246) 4.154 5.326 ( 3.332 -3.056 0.950) 4.619 5.408 ( 0.661 -0.832 0.663) 1.252 5.525 ( 1.760 -0.729 -0.930) 2.119 5.671 ( -1.255 4.745 -3.343) 5.939 5.770 ( -5.324 -2.604 1.425) 6.096 5.879 ( 0.339 -1.094 1.272) 1.711 5.942 ( 1.335 -3.478 -0.025) 3.725 6.025 ( -9.133 2.888 1.886) 9.762 6.140 ( 2.449 -1.963 7.536) 8.163 6.416 ( 8.315 -4.007 -3.117) 9.742 12.195 ( 0.048 -0.020 0.028) 0.059 12.243 ( -0.232 1.125 -0.770) 1.383 13.517 ( -1.975 -1.110 2.480) 3.359 13.639 ( 1.830 -1.860 -0.122) 2.612 13.924 ( 0.156 -0.420 1.371) 1.442 13.959 ( 0.383 0.630 1.438) 1.616 14.076 ( 0.923 -3.489 -2.967) 4.672 14.403 ( -4.558 9.779 -2.937) 11.182 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.709 0.709 -8.060) 8.122 1.220 ( 9.394 9.394 -7.288) 15.154 1.358 ( -2.091 -2.091 2.019) 3.580 1.446 ( -2.632 -2.632 -6.813) 7.764 1.479 ( 10.793 10.793 4.695) 15.970 1.686 ( -1.607 -1.607 2.834) 3.633 1.800 ( 3.761 3.761 0.162) 5.321 1.915 ( -0.992 -0.992 -3.655) 3.915 2.018 ( 6.383 6.383 -6.338) 11.029 2.081 ( -3.275 -3.275 -1.486) 4.865 2.188 ( -4.684 -4.684 -1.082) 6.712 2.201 ( -2.544 -2.544 10.555) 11.151 2.379 ( 7.639 7.639 1.604) 10.921 2.428 ( -1.113 -1.113 -0.608) 1.688 2.691 ( -2.714 -2.714 2.814) 4.759 2.703 ( -2.774 -2.774 -2.194) 4.495 2.752 ( 0.806 0.806 2.282) 2.551 2.763 ( 6.525 6.525 -3.519) 9.876 2.921 ( 1.259 1.259 1.464) 2.304 2.945 ( 0.861 0.861 -9.002) 9.084 3.014 ( -2.960 -2.960 -2.012) 4.644 3.028 ( -5.735 -5.735 -4.642) 9.344 3.159 ( -0.092 -0.092 2.374) 2.377 3.224 ( 1.565 1.565 -2.672) 3.470 3.428 ( 2.981 2.981 5.220) 6.710 3.568 ( 2.762 2.762 4.848) 6.226 3.661 ( 7.791 7.791 -3.485) 11.556 3.755 ( 9.897 9.897 4.110) 14.588 3.966 ( 0.665 0.665 -1.823) 2.051 4.020 ( -0.588 -0.588 -0.552) 0.998 4.050 ( -1.319 -1.319 -3.032) 3.560 4.109 ( -5.785 -5.785 -4.272) 9.230 4.423 ( -5.517 -5.517 2.312) 8.138 4.690 ( -10.223 -10.223 6.095) 15.690 5.098 ( 4.528 4.528 -1.111) 6.499 5.303 ( -2.638 -2.638 1.119) 3.895 5.377 ( 3.868 3.868 -0.138) 5.472 5.457 ( -0.538 -0.538 -3.326) 3.412 5.479 ( 0.975 0.975 0.447) 1.449 5.513 ( -0.418 -0.418 -2.373) 2.446 5.647 ( 0.338 0.338 -0.584) 0.755 5.936 ( -8.743 -8.743 2.017) 12.528 5.957 ( -1.520 -1.520 0.798) 2.293 5.997 ( -0.219 -0.219 2.164) 2.186 6.277 ( -1.217 -1.217 -5.981) 6.224 6.660 ( 1.963 1.963 11.170) 11.510 12.203 ( 0.054 0.054 -0.720) 0.724 12.208 ( 0.552 0.552 -0.021) 0.781 13.544 ( -2.752 -2.752 -2.491) 4.621 13.653 ( 0.098 0.098 5.329) 5.331 13.891 ( 1.113 1.113 -6.431) 6.621 13.967 ( 0.965 0.965 -2.775) 3.093 14.091 ( 1.650 1.650 1.672) 2.871 14.244 ( -2.404 -2.404 2.616) 4.290 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 0.000 -7.428) 7.428 1.274 ( 0.000 0.000 -7.338) 7.338 1.398 ( 0.000 0.000 -0.872) 0.872 1.479 ( -0.000 -0.000 -3.495) 3.495 1.653 ( 0.000 0.000 4.360) 4.360 1.828 ( 0.000 0.000 -1.396) 1.396 1.876 ( 0.000 0.000 -8.203) 8.203 1.903 ( -0.000 -0.000 16.369) 16.369 1.962 ( 0.000 0.000 6.483) 6.483 1.996 ( 0.000 0.000 -2.277) 2.277 2.064 ( 0.000 0.000 0.973) 0.973 2.250 ( 0.000 0.000 6.051) 6.051 2.300 ( 0.000 0.000 -10.910) 10.910 2.593 ( 0.000 0.000 -2.378) 2.378 2.629 ( 0.000 0.000 0.990) 0.990 2.643 ( 0.000 0.000 6.192) 6.192 2.721 ( 0.000 0.000 -6.327) 6.327 2.769 ( 0.000 0.000 -3.431) 3.431 2.951 ( 0.000 0.000 2.427) 2.427 2.953 ( -0.000 -0.000 4.723) 4.723 3.054 ( -0.000 -0.000 -1.892) 1.892 3.112 ( 0.000 0.000 -1.936) 1.936 3.160 ( 0.000 0.000 3.058) 3.058 3.219 ( 0.000 0.000 2.993) 2.993 3.480 ( 0.000 0.000 0.224) 0.224 3.617 ( 0.000 0.000 4.951) 4.951 3.779 ( 0.000 0.000 -12.952) 12.952 3.985 ( 0.000 0.000 -2.361) 2.361 4.012 ( 0.000 0.000 -4.393) 4.393 4.030 ( 0.000 0.000 -4.594) 4.594 4.085 ( 0.000 0.000 0.607) 0.607 4.187 ( 0.000 0.000 3.345) 3.345 4.205 ( -0.000 -0.000 3.118) 3.118 4.271 ( 0.000 0.000 8.292) 8.292 5.197 ( 0.000 0.000 -0.249) 0.249 5.204 ( 0.000 0.000 -0.245) 0.245 5.441 ( 0.000 0.000 -3.498) 3.498 5.494 ( 0.000 0.000 -0.786) 0.786 5.541 ( 0.000 0.000 0.771) 0.771 5.594 ( -0.000 -0.000 2.701) 2.701 5.611 ( 0.000 0.000 -0.951) 0.951 5.653 ( 0.000 0.000 0.885) 0.885 5.921 ( 0.000 0.000 -0.961) 0.961 5.990 ( 0.000 0.000 2.924) 2.924 6.249 ( 0.000 0.000 -10.212) 10.212 6.693 ( 0.000 0.000 9.950) 9.950 12.203 ( 0.000 0.000 -0.677) 0.677 12.223 ( 0.000 0.000 0.247) 0.247 13.481 ( 0.000 0.000 -3.082) 3.082 13.654 ( 0.000 0.000 5.536) 5.536 13.916 ( 0.000 0.000 -6.768) 6.768 13.986 ( 0.000 0.000 -4.412) 4.412 14.150 ( 0.000 0.000 4.470) 4.470 14.173 ( -0.000 -0.000 3.744) 3.744 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.000 21.620 -0.000) 21.620 0.954 ( 0.000 11.952 -0.000) 11.952 1.256 ( 0.000 6.383 -0.000) 6.383 1.410 ( 0.000 0.181 -0.000) 0.181 1.446 ( 0.000 29.727 -0.000) 29.727 1.525 ( -0.000 -3.217 0.000) 3.217 1.768 ( 0.000 3.480 -0.000) 3.480 1.961 ( 0.000 5.077 -0.000) 5.077 1.989 ( 0.000 2.573 -0.000) 2.573 2.078 ( 0.000 5.285 -0.000) 5.285 2.109 ( 0.000 3.385 -0.000) 3.385 2.157 ( -0.000 -4.052 0.000) 4.052 2.335 ( -0.000 -2.373 0.000) 2.373 2.479 ( 0.000 4.607 -0.000) 4.607 2.563 ( -0.000 -0.163 0.000) 0.163 2.628 ( -0.000 -5.566 0.000) 5.566 2.662 ( -0.000 -9.291 0.000) 9.291 2.845 ( -0.000 -0.409 0.000) 0.409 2.965 ( -0.000 -5.764 0.000) 5.764 2.997 ( 0.000 4.901 -0.000) 4.901 3.060 ( 0.000 1.917 -0.000) 1.917 3.086 ( 0.000 4.190 -0.000) 4.190 3.282 ( 0.000 8.651 -0.000) 8.651 3.299 ( 0.000 3.624 -0.000) 3.624 3.408 ( -0.000 -13.917 0.000) 13.917 3.466 ( 0.000 7.573 -0.000) 7.573 3.505 ( 0.000 5.781 -0.000) 5.781 3.552 ( 0.000 2.476 -0.000) 2.476 3.608 ( -0.000 -9.890 0.000) 9.890 3.860 ( -0.000 -7.858 0.000) 7.858 4.288 ( 0.000 4.389 -0.000) 4.389 4.343 ( 0.000 4.275 -0.000) 4.275 4.574 ( -0.000 -8.204 0.000) 8.204 4.918 ( 0.000 0.337 -0.000) 0.337 4.991 ( -0.000 -2.232 0.000) 2.232 5.221 ( -0.000 -0.419 0.000) 0.419 5.364 ( 0.000 6.017 -0.000) 6.017 5.399 ( -0.000 -0.551 0.000) 0.551 5.532 ( 0.000 4.321 -0.000) 4.321 5.556 ( -0.000 -8.362 0.000) 8.362 5.707 ( 0.000 5.018 -0.000) 5.018 6.004 ( 0.000 1.047 -0.000) 1.047 6.172 ( -0.000 -8.293 0.000) 8.293 6.200 ( -0.000 -3.338 0.000) 3.338 6.270 ( -0.000 -4.487 0.000) 4.487 6.450 ( -0.000 -3.717 0.000) 3.717 12.193 ( 0.000 1.267 -0.000) 1.267 12.194 ( -0.000 -0.135 0.000) 0.135 13.634 ( -0.000 -3.272 0.000) 3.272 13.694 ( -0.000 -1.567 0.000) 1.567 13.833 ( 0.000 4.279 -0.000) 4.279 13.911 ( 0.000 0.517 -0.000) 0.517 14.107 ( 0.000 5.740 -0.000) 5.740 14.243 ( -0.000 -3.093 0.000) 3.093 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.000 -0.685 -21.274) 21.285 1.047 ( 0.000 -9.221 -19.771) 21.815 1.243 ( -0.000 -0.340 14.044) 14.048 1.514 ( 0.000 -8.862 -13.831) 16.427 1.742 ( 0.000 2.837 -0.880) 2.971 1.749 ( 0.000 1.353 -4.082) 4.300 1.868 ( -0.000 3.893 5.280) 6.560 1.934 ( 0.000 3.075 -15.401) 15.705 1.982 ( 0.000 -3.237 -2.742) 4.242 2.002 ( -0.000 0.411 0.339) 0.533 2.092 ( 0.000 1.429 -8.992) 9.105 2.226 ( 0.000 -1.978 -2.073) 2.866 2.258 ( -0.000 -6.228 4.306) 7.571 2.465 ( 0.000 -1.833 -1.707) 2.505 2.531 ( 0.000 -5.037 -8.161) 9.590 2.605 ( 0.000 -1.716 -1.784) 2.475 2.812 ( -0.000 -0.009 3.493) 3.493 2.833 ( -0.000 -0.731 1.234) 1.434 2.936 ( -0.000 -2.928 2.266) 3.702 2.952 ( -0.000 6.988 2.936) 7.580 3.132 ( 0.000 5.446 -4.269) 6.920 3.178 ( -0.000 0.037 6.374) 6.374 3.219 ( 0.000 3.240 -1.007) 3.393 3.256 ( -0.000 -5.373 3.297) 6.304 3.309 ( -0.000 1.611 0.972) 1.882 3.396 ( 0.000 -2.963 -2.653) 3.977 3.588 ( 0.000 -0.110 -10.871) 10.871 3.696 ( 0.000 2.434 -3.902) 4.598 3.871 ( 0.000 7.010 -2.588) 7.473 3.946 ( 0.000 -1.884 -5.117) 5.453 4.115 ( -0.000 -0.186 0.095) 0.209 4.507 ( -0.000 2.690 8.598) 9.009 4.679 ( -0.000 13.943 3.051) 14.273 4.903 ( 0.000 -4.170 -2.967) 5.118 4.935 ( -0.000 5.295 9.793) 11.133 5.250 ( -0.000 -3.333 1.108) 3.512 5.268 ( 0.000 -0.501 -2.327) 2.380 5.380 ( -0.000 -1.905 0.824) 2.075 5.469 ( -0.000 -4.153 2.138) 4.671 5.684 ( -0.000 -0.832 1.399) 1.628 5.707 ( 0.000 -5.015 -3.201) 5.950 5.856 ( -0.000 -2.133 2.086) 2.983 5.978 ( -0.000 -0.933 4.232) 4.334 6.215 ( -0.000 1.245 5.660) 5.796 6.271 ( -0.000 2.042 2.221) 3.017 6.285 ( -0.000 0.874 3.781) 3.881 12.188 ( 0.000 -0.044 -0.728) 0.729 12.238 ( 0.000 0.549 -1.823) 1.903 13.576 ( -0.000 -0.950 3.534) 3.660 13.598 ( -0.000 -2.325 3.326) 4.058 13.918 ( 0.000 -0.807 -3.436) 3.530 13.919 ( 0.000 -0.793 -3.356) 3.448 13.964 ( -0.000 -2.554 1.687) 3.061 14.617 ( 0.000 11.367 -4.162) 12.105 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 1.409 -5.311 0.000) 5.494 1.334 ( 0.506 14.054 -0.000) 14.063 1.416 ( -5.977 1.636 -0.000) 6.197 1.420 ( 0.948 0.861 0.000) 1.280 1.569 ( 6.216 5.817 0.000) 8.514 1.811 ( -2.646 6.491 -0.000) 7.010 1.868 ( 2.646 3.278 0.000) 4.212 1.939 ( -3.649 7.042 -0.000) 7.931 1.981 ( -3.329 -1.870 -0.000) 3.818 2.042 ( -0.768 2.588 -0.000) 2.699 2.233 ( -4.725 -1.479 -0.000) 4.951 2.368 ( -1.412 -3.037 0.000) 3.349 2.408 ( -0.177 6.911 -0.000) 6.914 2.454 ( 2.831 -1.144 0.000) 3.053 2.469 ( 5.822 1.073 0.000) 5.920 2.625 ( 5.232 3.263 0.000) 6.166 2.657 ( 8.421 -1.103 0.000) 8.493 2.820 ( -2.192 0.664 -0.000) 2.290 2.883 ( 0.142 0.435 -0.000) 0.457 2.909 ( -9.454 -9.185 -0.000) 13.181 3.049 ( -4.025 3.340 -0.000) 5.230 3.150 ( 4.858 1.431 0.000) 5.065 3.193 ( -1.148 1.281 -0.000) 1.720 3.305 ( -6.052 6.664 -0.000) 9.002 3.487 ( 3.769 -0.223 0.000) 3.776 3.492 ( 9.567 -11.693 0.000) 15.108 3.616 ( -1.158 4.777 -0.000) 4.915 3.641 ( 1.025 -0.381 0.000) 1.094 3.781 ( 6.675 0.117 0.000) 6.676 3.822 ( 8.505 12.204 0.000) 14.875 4.286 ( -4.316 1.820 -0.000) 4.684 4.337 ( -7.729 3.718 -0.000) 8.577 4.401 ( -3.093 -5.475 0.000) 6.289 4.662 ( -4.805 -12.676 0.000) 13.557 5.148 ( 0.996 7.116 -0.000) 7.185 5.218 ( 1.482 -4.463 0.000) 4.702 5.380 ( 0.340 -3.977 0.000) 3.992 5.400 ( 0.517 -0.081 0.000) 0.523 5.498 ( 1.898 4.174 -0.000) 4.585 5.597 ( -3.558 5.427 -0.000) 6.489 5.765 ( -2.011 3.434 -0.000) 3.979 5.921 ( -6.273 -7.934 -0.000) 10.114 5.996 ( -6.639 -2.823 -0.000) 7.214 6.030 ( 0.372 0.987 -0.000) 1.055 6.148 ( -0.448 -6.707 0.000) 6.722 6.563 ( 11.519 -5.563 0.000) 12.792 12.193 ( 0.078 -0.009 0.000) 0.079 12.223 ( 0.075 1.390 -0.000) 1.392 13.529 ( -3.133 -2.459 -0.000) 3.983 13.687 ( 2.078 -1.954 0.000) 2.853 13.888 ( -2.057 3.619 -0.000) 4.163 13.920 ( 0.698 -0.336 0.000) 0.775 14.155 ( -0.682 -0.065 -0.000) 0.685 14.270 ( -0.011 4.497 -0.000) 4.497 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 5.316 -5.316 0.000) 7.518 1.354 ( -7.190 7.190 -0.000) 10.169 1.427 ( -0.492 0.492 -0.000) 0.695 1.505 ( -2.167 2.167 -0.000) 3.064 1.642 ( 1.953 -1.953 0.000) 2.761 1.879 ( -1.437 1.437 -0.000) 2.032 1.910 ( 2.355 -2.355 0.000) 3.330 1.939 ( -5.656 5.656 -0.000) 7.998 2.015 ( 3.648 -3.648 0.000) 5.159 2.119 ( -1.644 1.644 -0.000) 2.325 2.139 ( -4.785 4.785 -0.000) 6.767 2.236 ( -5.199 5.199 -0.000) 7.353 2.382 ( -4.982 4.983 -0.000) 7.046 2.415 ( 6.960 -6.960 0.000) 9.844 2.509 ( 0.405 -0.405 0.000) 0.573 2.700 ( -0.550 0.550 -0.000) 0.778 2.793 ( -2.456 2.456 -0.000) 3.473 2.814 ( -0.027 0.027 -0.000) 0.038 2.823 ( 4.573 -4.573 0.000) 6.467 3.031 ( -1.210 1.210 -0.000) 1.712 3.059 ( -1.011 1.011 -0.000) 1.430 3.200 ( -1.652 1.652 -0.000) 2.337 3.222 ( -3.962 3.962 -0.000) 5.603 3.313 ( 9.146 -9.146 0.000) 12.934 3.424 ( -5.372 5.372 -0.000) 7.597 3.464 ( 13.151 -13.151 0.000) 18.598 3.581 ( 2.264 -2.264 0.000) 3.202 3.650 ( -5.416 5.416 -0.000) 7.659 4.026 ( 0.359 -0.359 0.000) 0.508 4.188 ( 1.394 -1.394 0.000) 1.971 4.212 ( 0.882 -0.882 0.000) 1.248 4.245 ( -2.712 2.712 -0.000) 3.835 4.303 ( -8.307 8.307 -0.000) 11.747 4.339 ( 0.279 -0.279 0.000) 0.394 5.132 ( 2.760 -2.760 0.000) 3.903 5.234 ( -2.179 2.179 -0.000) 3.082 5.408 ( -0.032 0.032 -0.000) 0.045 5.412 ( 4.201 -4.201 0.000) 5.942 5.587 ( 2.250 -2.250 0.000) 3.182 5.612 ( -5.757 5.757 -0.000) 8.141 5.686 ( -1.667 1.667 -0.000) 2.357 5.822 ( -6.788 6.788 -0.000) 9.600 5.892 ( 1.109 -1.109 0.000) 1.568 6.046 ( -0.410 0.410 -0.000) 0.579 6.049 ( 4.311 -4.311 0.000) 6.097 6.620 ( 7.310 -7.310 0.000) 10.338 12.194 ( 0.004 -0.004 0.000) 0.005 12.240 ( -0.683 0.683 -0.000) 0.965 13.465 ( -0.568 0.568 -0.000) 0.803 13.689 ( 2.034 -2.034 0.000) 2.877 13.903 ( -2.707 2.707 -0.000) 3.828 13.924 ( 0.852 -0.852 0.000) 1.204 14.144 ( 2.164 -2.164 0.000) 3.061 14.323 ( -5.687 5.687 -0.000) 8.043 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -2.276 -1.183 -8.399) 8.782 1.260 ( 2.276 -1.183 8.399) 8.782 1.523 ( -5.372 4.797 -6.735) 9.860 1.523 ( 5.372 4.797 6.735) 9.860 1.549 ( -2.118 1.552 -7.045) 7.518 1.549 ( 2.118 1.552 7.045) 7.518 1.907 ( 4.401 -2.342 -5.101) 7.132 1.907 ( -4.401 -2.342 5.101) 7.132 2.015 ( 2.529 0.114 -3.014) 3.936 2.015 ( -2.529 0.114 3.014) 3.936 2.141 ( -4.475 -3.961 -4.152) 7.277 2.141 ( 4.475 -3.961 4.152) 7.277 2.457 ( 0.846 0.863 -5.109) 5.250 2.457 ( -0.846 0.863 5.109) 5.250 2.621 ( 0.824 0.946 -3.420) 3.643 2.621 ( -0.824 0.946 3.420) 3.643 2.826 ( -4.424 -0.958 -1.719) 4.842 2.826 ( 4.424 -0.958 1.719) 4.842 2.976 ( 0.375 -4.859 -3.520) 6.012 2.976 ( -0.375 -4.859 3.520) 6.012 3.059 ( 3.323 2.552 -6.287) 7.555 3.059 ( -3.323 2.552 6.287) 7.555 3.165 ( 0.104 -1.470 -7.484) 7.628 3.165 ( -0.104 -1.470 7.484) 7.628 3.492 ( 1.091 3.477 -4.562) 5.839 3.492 ( -1.091 3.477 4.562) 5.839 3.833 ( 0.187 9.169 -3.628) 9.863 3.833 ( -0.187 9.169 3.628) 9.863 3.893 ( -2.918 10.000 -0.477) 10.428 3.893 ( 2.918 10.000 0.477) 10.428 4.243 ( 4.795 -6.589 -2.459) 8.512 4.243 ( -4.795 -6.589 2.459) 8.512 4.333 ( 9.609 -10.848 -7.331) 16.241 4.333 ( -9.609 -10.848 7.331) 16.241 5.203 ( -3.909 0.194 0.515) 3.948 5.203 ( 3.909 0.194 -0.515) 3.948 5.454 ( -3.452 2.918 -1.227) 4.684 5.454 ( 3.452 2.918 1.227) 4.684 5.521 ( -1.979 0.714 -1.436) 2.548 5.521 ( 1.979 0.714 1.436) 2.548 5.736 ( -3.766 -7.505 0.622) 8.420 5.736 ( 3.766 -7.505 -0.622) 8.420 5.953 ( -0.274 -0.720 -1.622) 1.795 5.953 ( 0.274 -0.720 1.622) 1.795 6.440 ( 0.255 3.143 -12.186) 12.588 6.440 ( -0.255 3.143 12.186) 12.588 12.213 ( -0.511 0.178 -0.622) 0.824 12.213 ( 0.511 0.178 0.622) 0.824 13.572 ( -1.179 -1.421 -4.645) 4.998 13.572 ( 1.179 -1.421 4.645) 4.998 14.004 ( -1.275 2.422 -3.517) 4.457 14.004 ( 1.275 2.422 3.517) 4.457 14.124 ( -2.889 -2.502 -3.915) 5.471 14.124 ( 2.889 -2.502 3.915) 5.471 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 -7.848 18.489) 20.086 1.256 ( 0.000 -1.624 -13.047) 13.147 1.489 ( 0.000 -2.829 -10.288) 10.670 1.586 ( -0.000 6.598 2.297) 6.986 1.610 ( -0.000 5.271 2.392) 5.789 1.770 ( 0.000 2.508 -6.649) 7.106 1.827 ( -0.000 -4.356 1.437) 4.586 1.978 ( -0.000 -0.757 2.818) 2.918 2.075 ( 0.000 0.140 -9.715) 9.716 2.135 ( 0.000 2.628 -2.812) 3.849 2.276 ( 0.000 4.415 -1.246) 4.588 2.285 ( 0.000 -8.431 -3.369) 9.079 2.380 ( 0.000 2.298 -6.382) 6.783 2.451 ( -0.000 1.861 0.712) 1.993 2.546 ( -0.000 4.136 3.799) 5.616 2.606 ( -0.000 5.173 1.283) 5.330 2.834 ( -0.000 0.222 2.700) 2.709 2.868 ( -0.000 -3.532 2.364) 4.250 2.900 ( 0.000 -2.409 -0.427) 2.447 2.965 ( -0.000 0.658 9.345) 9.368 3.007 ( -0.000 -5.832 3.286) 6.694 3.047 ( 0.000 2.533 -2.234) 3.378 3.202 ( -0.000 -1.356 3.637) 3.881 3.227 ( 0.000 -1.467 -1.692) 2.239 3.378 ( 0.000 -4.079 -1.765) 4.444 3.508 ( 0.000 2.565 -6.859) 7.323 3.603 ( 0.000 6.249 -1.467) 6.419 3.704 ( 0.000 3.517 -5.629) 6.637 3.781 ( 0.000 8.397 -3.125) 8.960 3.945 ( 0.000 10.016 -3.169) 10.505 4.293 ( 0.000 -7.827 -2.595) 8.246 4.341 ( -0.000 -0.673 4.837) 4.884 4.496 ( -0.000 -3.309 1.954) 3.843 4.611 ( -0.000 7.254 7.485) 10.424 5.083 ( 0.000 -6.833 -1.563) 7.009 5.277 ( 0.000 4.467 -0.963) 4.570 5.289 ( -0.000 -4.014 1.867) 4.426 5.403 ( -0.000 -0.849 0.704) 1.102 5.506 ( 0.000 -1.072 -0.644) 1.250 5.678 ( 0.000 2.322 -3.176) 3.934 5.830 ( -0.000 0.292 3.819) 3.830 5.903 ( 0.000 -6.649 -4.305) 7.921 5.904 ( -0.000 -3.448 4.966) 6.045 6.104 ( -0.000 -0.109 4.564) 4.565 6.199 ( -0.000 1.150 2.322) 2.591 6.256 ( 0.000 -1.738 -1.676) 2.414 12.195 ( 0.000 0.099 -0.064) 0.118 12.245 ( 0.000 1.341 -0.918) 1.625 13.549 ( -0.000 -1.647 2.125) 2.689 13.608 ( -0.000 -2.711 1.188) 2.960 13.921 ( -0.000 -1.008 2.117) 2.344 13.955 ( 0.000 1.268 -0.994) 1.611 14.068 ( 0.000 -4.104 -2.367) 4.738 14.452 ( 0.000 11.583 -2.790) 11.914 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 4.594 -4.594 24.102) 24.962 1.269 ( -1.028 1.028 -16.236) 16.301 1.389 ( 2.947 -2.947 -13.716) 14.335 1.658 ( -2.332 2.332 0.762) 3.385 1.677 ( -2.123 2.123 3.180) 4.374 1.791 ( 3.460 -3.460 1.121) 5.020 1.803 ( 0.103 -0.103 -1.262) 1.270 1.945 ( 1.469 -1.469 4.477) 4.936 2.042 ( 4.504 -4.504 -3.392) 7.217 2.161 ( -0.221 0.221 0.449) 0.547 2.188 ( -2.731 2.731 -8.012) 8.894 2.312 ( -5.275 5.275 -11.250) 13.499 2.423 ( 1.929 -1.929 -7.787) 8.251 2.554 ( -2.845 2.845 -5.369) 6.710 2.567 ( -1.133 1.133 -2.436) 2.916 2.647 ( -4.028 4.028 4.157) 7.052 2.701 ( -1.066 1.066 0.942) 1.778 2.837 ( 2.884 -2.884 1.608) 4.385 2.922 ( -1.637 1.637 0.659) 2.407 2.929 ( 8.654 -8.654 1.391) 12.317 3.076 ( 3.428 -3.428 7.548) 8.971 3.080 ( -3.221 3.221 1.276) 4.731 3.200 ( 1.275 -1.275 -0.495) 1.869 3.238 ( -0.567 0.567 6.486) 6.536 3.317 ( 4.052 -4.052 -0.108) 5.732 3.450 ( -6.089 6.089 -7.691) 11.546 3.691 ( -5.727 5.727 -4.538) 9.283 3.756 ( -3.346 3.346 -9.209) 10.353 3.990 ( 0.982 -0.982 -0.836) 1.622 4.086 ( 2.761 -2.761 -9.211) 10.005 4.121 ( 1.021 -1.021 -0.265) 1.468 4.333 ( -0.333 0.333 7.864) 7.878 4.456 ( -5.743 5.743 7.257) 10.891 4.682 ( -5.619 5.619 9.340) 12.263 4.996 ( 3.320 -3.320 -1.761) 5.014 5.263 ( 3.146 -3.146 0.941) 4.548 5.321 ( -0.520 0.520 -1.692) 1.845 5.394 ( 0.552 -0.552 -0.983) 1.255 5.443 ( 5.074 -5.074 4.389) 8.411 5.698 ( 0.273 -0.273 -1.265) 1.323 5.785 ( 1.952 -1.952 -3.945) 4.815 5.841 ( 0.820 -0.820 1.060) 1.571 5.902 ( -2.278 2.278 2.236) 3.921 6.117 ( -5.446 5.446 2.883) 8.223 6.120 ( 0.532 -0.532 5.811) 5.859 6.330 ( 4.687 -4.687 0.271) 6.634 12.197 ( -0.197 0.197 -0.371) 0.464 12.261 ( -0.653 0.653 -1.114) 1.447 13.509 ( -0.373 0.373 2.245) 2.306 13.591 ( 2.755 -2.755 1.494) 4.173 13.910 ( 0.742 -0.742 1.992) 2.252 13.970 ( -0.397 0.397 -1.207) 1.331 14.021 ( 1.920 -1.920 -3.160) 4.166 14.585 ( -7.551 7.551 -2.314) 10.926 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 -0.000 -23.229) 23.229 0.946 ( 0.000 -0.000 -23.229) 23.229 1.242 ( -0.000 0.000 15.270) 15.270 1.369 ( 0.000 -0.000 -24.100) 24.100 1.746 ( 0.000 -0.000 -1.014) 1.014 1.746 ( 0.000 -0.000 -1.014) 1.014 1.944 ( -0.000 0.000 1.168) 1.168 1.944 ( -0.000 0.000 1.168) 1.168 2.046 ( 0.000 -0.000 -15.614) 15.614 2.048 ( -0.000 0.000 20.812) 20.812 2.109 ( 0.000 -0.000 -12.845) 12.845 2.109 ( 0.000 -0.000 -12.845) 12.845 2.199 ( -0.000 0.000 1.973) 1.973 2.462 ( 0.000 -0.000 -6.951) 6.951 2.462 ( 0.000 -0.000 -6.951) 6.951 2.582 ( 0.000 -0.000 -0.588) 0.588 2.816 ( -0.000 0.000 6.287) 6.287 2.816 ( -0.000 0.000 6.287) 6.287 2.884 ( 0.000 -0.000 -4.812) 4.812 3.111 ( -0.000 0.000 0.877) 0.877 3.174 ( -0.000 0.000 7.422) 7.422 3.174 ( -0.000 0.000 7.422) 7.422 3.224 ( 0.000 -0.000 -17.610) 17.610 3.266 ( -0.000 0.000 2.650) 2.650 3.319 ( -0.000 0.000 5.509) 5.509 3.319 ( -0.000 0.000 5.509) 5.509 3.593 ( 0.000 -0.000 -14.898) 14.898 3.664 ( 0.000 -0.000 -14.452) 14.452 3.948 ( 0.000 -0.000 -1.233) 1.233 3.948 ( 0.000 -0.000 -1.233) 1.233 4.121 ( -0.000 0.000 1.279) 1.279 4.535 ( -0.000 0.000 8.869) 8.869 4.851 ( 0.000 -0.000 -3.600) 3.600 4.948 ( -0.000 0.000 16.167) 16.167 5.001 ( -0.000 0.000 11.055) 11.055 5.213 ( -0.000 0.000 0.591) 0.591 5.213 ( -0.000 0.000 0.591) 0.591 5.360 ( -0.000 0.000 0.097) 0.097 5.360 ( -0.000 0.000 0.097) 0.097 5.652 ( 0.000 -0.000 -2.413) 2.413 5.652 ( 0.000 -0.000 -2.413) 2.413 5.840 ( 0.000 -0.000 -0.087) 0.087 5.983 ( 0.000 -0.000 -0.927) 0.927 6.228 ( -0.000 0.000 6.327) 6.327 6.292 ( -0.000 0.000 3.649) 3.649 6.292 ( -0.000 0.000 3.649) 3.649 12.189 ( 0.000 -0.000 -0.975) 0.975 12.244 ( 0.000 -0.000 -2.023) 2.023 13.566 ( -0.000 0.000 3.439) 3.439 13.566 ( -0.000 0.000 3.439) 3.439 13.910 ( 0.000 -0.000 -4.625) 4.625 13.910 ( 0.000 -0.000 -4.625) 4.625 13.939 ( -0.000 0.000 2.875) 2.875 14.752 ( 0.000 -0.000 -0.737) 0.737 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 -6.785 0.000) 6.785 1.331 ( 0.000 15.543 -0.000) 15.543 1.412 ( 0.000 0.264 -0.000) 0.264 1.481 ( 0.000 10.223 -0.000) 10.223 1.491 ( 0.000 0.283 -0.000) 0.283 1.827 ( 0.000 7.043 -0.000) 7.043 1.832 ( 0.000 4.105 -0.000) 4.105 2.023 ( -0.000 -7.935 0.000) 7.935 2.067 ( 0.000 5.400 -0.000) 5.400 2.113 ( 0.000 9.126 -0.000) 9.126 2.182 ( 0.000 5.425 -0.000) 5.425 2.287 ( -0.000 -1.555 0.000) 1.555 2.328 ( 0.000 17.306 -0.000) 17.306 2.483 ( -0.000 -9.628 0.000) 9.628 2.492 ( -0.000 -6.253 0.000) 6.253 2.563 ( 0.000 0.086 -0.000) 0.086 2.579 ( 0.000 6.176 -0.000) 6.176 2.825 ( -0.000 -2.126 0.000) 2.126 2.898 ( 0.000 0.066 -0.000) 0.066 3.077 ( -0.000 -0.605 0.000) 0.605 3.093 ( 0.000 1.051 -0.000) 1.051 3.101 ( -0.000 -3.913 0.000) 3.913 3.139 ( -0.000 -9.517 0.000) 9.517 3.376 ( 0.000 3.514 -0.000) 3.514 3.386 ( -0.000 -7.357 0.000) 7.357 3.481 ( 0.000 9.920 -0.000) 9.920 3.578 ( 0.000 0.274 -0.000) 0.274 3.637 ( 0.000 7.193 -0.000) 7.193 3.723 ( 0.000 13.464 -0.000) 13.464 3.725 ( -0.000 -4.224 0.000) 4.224 4.329 ( -0.000 -0.148 0.000) 0.148 4.419 ( -0.000 -6.774 0.000) 6.774 4.431 ( 0.000 4.792 -0.000) 4.792 4.709 ( -0.000 -12.705 0.000) 12.705 5.139 ( 0.000 8.554 -0.000) 8.554 5.194 ( -0.000 -2.813 0.000) 2.813 5.388 ( -0.000 -7.729 0.000) 7.729 5.394 ( 0.000 0.024 -0.000) 0.024 5.476 ( 0.000 4.746 -0.000) 4.746 5.636 ( 0.000 6.315 -0.000) 6.315 5.780 ( 0.000 1.126 -0.000) 1.126 5.986 ( -0.000 -9.471 0.000) 9.471 6.025 ( 0.000 1.073 -0.000) 1.073 6.108 ( -0.000 -6.004 0.000) 6.004 6.194 ( -0.000 -2.540 0.000) 2.540 6.361 ( -0.000 -4.877 0.000) 4.877 12.192 ( 0.000 0.011 -0.000) 0.011 12.222 ( 0.000 1.585 -0.000) 1.585 13.573 ( -0.000 -2.710 0.000) 2.710 13.654 ( -0.000 -2.480 0.000) 2.480 13.912 ( 0.000 3.379 -0.000) 3.379 13.912 ( -0.000 -0.357 0.000) 0.357 14.171 ( -0.000 -3.941 0.000) 3.941 14.262 ( 0.000 9.658 -0.000) 9.658 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 5.407 -10.957 0.000) 12.219 1.428 ( 0.234 1.561 -0.000) 1.579 1.491 ( -5.025 5.381 -0.000) 7.362 1.537 ( -1.798 4.525 -0.000) 4.869 1.608 ( 1.329 0.155 0.000) 1.338 1.846 ( 3.081 -4.004 0.000) 5.052 1.895 ( 0.142 -2.837 0.000) 2.840 1.918 ( 3.162 0.463 0.000) 3.196 2.082 ( -8.817 8.014 -0.000) 11.915 2.145 ( -1.114 2.129 -0.000) 2.403 2.271 ( -0.938 1.984 -0.000) 2.194 2.295 ( -1.378 -3.978 0.000) 4.210 2.361 ( -5.577 4.310 -0.000) 7.048 2.500 ( 2.244 0.941 0.000) 2.433 2.515 ( -6.867 4.340 -0.000) 8.124 2.660 ( 8.663 0.997 0.000) 8.720 2.767 ( -4.624 -4.307 -0.000) 6.319 2.781 ( 2.494 2.842 0.000) 3.781 2.842 ( -0.936 2.263 -0.000) 2.449 2.961 ( 6.431 7.871 0.000) 10.164 3.080 ( -3.158 -0.485 -0.000) 3.195 3.130 ( 9.479 -8.775 0.000) 12.918 3.148 ( 4.246 -1.492 0.000) 4.500 3.298 ( 2.084 -4.963 0.000) 5.383 3.397 ( -9.072 -1.384 -0.000) 9.177 3.439 ( 2.546 -0.279 0.000) 2.562 3.625 ( -3.991 3.565 -0.000) 5.352 3.745 ( -3.605 6.626 -0.000) 7.543 3.906 ( 8.584 7.845 0.000) 11.628 4.048 ( 6.766 9.158 0.000) 11.386 4.269 ( -3.952 -5.049 -0.000) 6.412 4.285 ( -0.850 -1.579 0.000) 1.793 4.429 ( -4.464 -9.527 0.000) 10.521 4.463 ( -6.721 6.213 -0.000) 9.153 5.103 ( 0.586 -5.905 0.000) 5.934 5.270 ( -1.467 4.953 -0.000) 5.165 5.316 ( 4.253 -2.904 0.000) 5.150 5.404 ( 0.415 0.278 0.000) 0.500 5.533 ( 2.145 -3.256 0.000) 3.899 5.720 ( -0.099 -3.374 0.000) 3.375 5.730 ( -5.245 7.763 -0.000) 9.369 5.863 ( 0.290 -0.889 0.000) 0.935 5.966 ( -1.076 -3.671 0.000) 3.826 6.016 ( -6.447 -2.059 -0.000) 6.768 6.049 ( 0.115 0.876 -0.000) 0.884 6.447 ( 9.900 -5.911 0.000) 11.530 12.195 ( -0.048 0.217 -0.000) 0.222 12.250 ( -0.361 1.302 -0.000) 1.351 13.494 ( -2.158 -1.039 -0.000) 2.395 13.639 ( 2.872 -2.890 0.000) 4.075 13.906 ( 0.735 -0.897 0.000) 1.160 13.948 ( -1.685 2.391 -0.000) 2.926 14.106 ( 1.375 -3.218 0.000) 3.499 14.430 ( -4.405 9.580 -0.000) 10.545 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 0.000 -7.297) 7.297 1.244 ( 0.000 0.000 7.297) 7.297 1.561 ( 0.000 0.000 -5.240) 5.240 1.561 ( -0.000 -0.000 5.240) 5.240 1.593 ( 0.000 0.000 -16.622) 16.622 1.593 ( 0.000 0.000 16.622) 16.622 1.872 ( 0.000 0.000 -3.580) 3.580 1.872 ( 0.000 0.000 3.580) 3.580 2.037 ( 0.000 0.000 -2.010) 2.010 2.037 ( 0.000 0.000 2.010) 2.010 2.072 ( 0.000 0.000 -12.005) 12.005 2.072 ( 0.000 0.000 12.005) 12.005 2.493 ( 0.000 0.000 -9.972) 9.972 2.493 ( 0.000 0.000 9.972) 9.972 2.610 ( 0.000 0.000 -0.913) 0.913 2.610 ( 0.000 0.000 0.913) 0.913 2.854 ( -0.000 -0.000 -5.610) 5.610 2.854 ( -0.000 -0.000 5.610) 5.610 2.866 ( 0.000 0.000 -7.151) 7.151 2.866 ( 0.000 0.000 7.151) 7.151 3.100 ( 0.000 0.000 -3.097) 3.097 3.100 ( 0.000 0.000 3.097) 3.097 3.160 ( 0.000 0.000 -3.216) 3.216 3.160 ( 0.000 0.000 3.216) 3.216 3.524 ( 0.000 0.000 -4.502) 4.502 3.524 ( 0.000 0.000 4.502) 4.502 3.991 ( 0.000 0.000 -5.613) 5.613 3.991 ( 0.000 0.000 5.613) 5.613 4.101 ( 0.000 0.000 -6.096) 6.096 4.101 ( -0.000 -0.000 6.096) 6.096 4.105 ( -0.000 -0.000 -5.297) 5.297 4.105 ( 0.000 0.000 5.297) 5.297 4.126 ( 0.000 0.000 -5.295) 5.295 4.126 ( -0.000 -0.000 5.295) 5.295 5.203 ( 0.000 0.000 -0.328) 0.328 5.203 ( 0.000 0.000 0.328) 0.328 5.503 ( 0.000 0.000 -1.177) 1.177 5.503 ( -0.000 -0.000 1.177) 1.177 5.537 ( 0.000 0.000 -2.063) 2.063 5.537 ( -0.000 -0.000 2.063) 2.063 5.632 ( 0.000 0.000 -1.295) 1.295 5.632 ( 0.000 0.000 1.295) 1.295 5.947 ( 0.000 0.000 -1.876) 1.876 5.947 ( 0.000 0.000 1.876) 1.876 6.470 ( 0.000 0.000 -13.369) 13.369 6.470 ( 0.000 0.000 13.369) 13.369 12.215 ( 0.000 0.000 -0.614) 0.614 12.215 ( 0.000 0.000 0.614) 0.614 13.556 ( 0.000 0.000 -5.038) 5.038 13.556 ( 0.000 0.000 5.038) 5.038 14.043 ( 0.000 0.000 -6.885) 6.885 14.043 ( 0.000 0.000 6.885) 6.885 14.084 ( -0.000 -0.000 -5.741) 5.741 14.084 ( 0.000 0.000 5.741) 5.741 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.000 -5.835 29.420) 29.993 1.272 ( 0.000 2.936 -17.225) 17.473 1.386 ( 0.000 -5.664 -16.461) 17.409 1.645 ( 0.000 0.339 -2.595) 2.617 1.710 ( -0.000 3.032 4.288) 5.251 1.749 ( -0.000 -1.755 4.504) 4.833 1.807 ( 0.000 0.299 -0.447) 0.537 1.936 ( -0.000 -3.098 5.301) 6.140 1.971 ( -0.000 -7.651 -0.719) 7.685 2.162 ( 0.000 0.693 -0.358) 0.780 2.272 ( 0.000 5.938 -15.113) 16.238 2.352 ( 0.000 2.135 -9.978) 10.204 2.396 ( 0.000 -0.578 -13.754) 13.766 2.516 ( 0.000 4.013 -2.853) 4.924 2.649 ( 0.000 -0.364 -2.963) 2.986 2.661 ( 0.000 1.408 -2.583) 2.942 2.749 ( -0.000 -2.991 2.362) 3.812 2.778 ( -0.000 -4.577 2.926) 5.433 2.867 ( -0.000 3.851 4.492) 5.916 2.952 ( 0.000 0.032 -1.381) 1.381 3.013 ( -0.000 -0.058 10.509) 10.509 3.124 ( -0.000 4.476 1.154) 4.623 3.174 ( -0.000 -4.251 2.807) 5.094 3.222 ( -0.000 2.182 3.604) 4.213 3.282 ( -0.000 -5.251 2.350) 5.753 3.539 ( 0.000 1.307 -11.291) 11.366 3.770 ( 0.000 9.660 -3.168) 10.166 3.791 ( 0.000 3.809 -10.002) 10.703 3.918 ( 0.000 4.816 -2.418) 5.389 4.062 ( 0.000 0.300 -5.778) 5.785 4.128 ( 0.000 -6.003 -3.184) 6.795 4.336 ( -0.000 0.263 9.647) 9.651 4.538 ( -0.000 5.779 11.135) 12.545 4.742 ( -0.000 5.353 9.464) 10.873 4.962 ( 0.000 -4.532 -2.447) 5.151 5.221 ( -0.000 -2.750 1.593) 3.179 5.307 ( 0.000 -4.289 -1.476) 4.536 5.389 ( 0.000 -0.589 -1.122) 1.267 5.399 ( -0.000 -4.858 3.456) 5.962 5.681 ( 0.000 0.195 -0.555) 0.589 5.759 ( 0.000 -6.562 -2.396) 6.986 5.831 ( -0.000 -1.475 1.387) 2.024 5.949 ( 0.000 5.886 -0.465) 5.905 6.113 ( -0.000 0.560 4.917) 4.949 6.221 ( -0.000 0.829 2.941) 3.055 6.235 ( -0.000 -0.587 1.646) 1.748 12.200 ( 0.000 0.350 -0.511) 0.619 12.268 ( 0.000 0.864 -1.281) 1.545 13.525 ( -0.000 -0.809 2.049) 2.203 13.549 ( -0.000 -2.801 1.970) 3.425 13.901 ( -0.000 -0.837 2.098) 2.258 13.973 ( 0.000 0.556 -2.326) 2.391 14.002 ( 0.000 -2.334 -2.781) 3.630 14.667 ( 0.000 8.936 -1.674) 9.091 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -0.000 -13.998 0.000) 13.998 1.424 ( 0.000 1.540 -0.000) 1.540 1.537 ( 0.000 3.876 -0.000) 3.876 1.565 ( 0.000 7.799 -0.000) 7.799 1.593 ( 0.000 2.577 -0.000) 2.577 1.802 ( -0.000 -8.546 0.000) 8.546 1.890 ( -0.000 -0.519 0.000) 0.519 1.898 ( -0.000 -2.443 0.000) 2.443 2.157 ( 0.000 1.674 -0.000) 1.674 2.222 ( -0.000 -11.227 0.000) 11.227 2.299 ( 0.000 9.369 -0.000) 9.369 2.305 ( 0.000 6.987 -0.000) 6.987 2.379 ( 0.000 7.959 -0.000) 7.959 2.467 ( 0.000 3.683 -0.000) 3.683 2.566 ( 0.000 0.149 -0.000) 0.149 2.590 ( 0.000 6.871 -0.000) 6.871 2.779 ( 0.000 11.537 -0.000) 11.537 2.783 ( -0.000 -2.062 0.000) 2.062 2.878 ( -0.000 -10.036 0.000) 10.036 2.925 ( 0.000 2.083 -0.000) 2.083 2.953 ( -0.000 -9.017 0.000) 9.017 3.104 ( 0.000 0.953 -0.000) 0.953 3.133 ( 0.000 0.257 -0.000) 0.257 3.281 ( -0.000 -4.473 0.000) 4.473 3.394 ( -0.000 -3.522 0.000) 3.522 3.575 ( 0.000 1.579 -0.000) 1.579 3.614 ( 0.000 5.519 -0.000) 5.519 3.782 ( 0.000 6.953 -0.000) 6.953 3.796 ( 0.000 9.345 -0.000) 9.345 3.976 ( 0.000 10.482 -0.000) 10.482 4.292 ( -0.000 -3.236 0.000) 3.236 4.315 ( -0.000 -3.899 0.000) 3.899 4.475 ( -0.000 -9.755 0.000) 9.755 4.536 ( 0.000 5.594 -0.000) 5.594 5.097 ( -0.000 -6.325 0.000) 6.325 5.272 ( -0.000 -4.147 0.000) 4.147 5.286 ( 0.000 6.006 -0.000) 6.006 5.398 ( 0.000 0.254 -0.000) 0.254 5.511 ( -0.000 -3.859 0.000) 3.859 5.710 ( -0.000 -5.077 0.000) 5.077 5.788 ( 0.000 8.746 -0.000) 8.746 5.863 ( -0.000 -2.986 0.000) 2.986 5.958 ( -0.000 -8.806 0.000) 8.806 6.046 ( 0.000 0.987 -0.000) 0.987 6.176 ( 0.000 0.414 -0.000) 0.414 6.273 ( -0.000 -3.670 0.000) 3.670 12.195 ( 0.000 0.348 -0.000) 0.348 12.254 ( 0.000 1.546 -0.000) 1.546 13.529 ( -0.000 -1.674 0.000) 1.674 13.596 ( -0.000 -3.325 0.000) 3.325 13.898 ( -0.000 -0.907 0.000) 0.907 13.966 ( 0.000 2.068 -0.000) 2.068 14.092 ( -0.000 -3.788 0.000) 3.788 14.477 ( 0.000 11.360 -0.000) 11.360 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 11.994 -11.994 0.000) 16.962 1.474 ( -2.291 2.291 -0.000) 3.240 1.556 ( -0.126 0.126 -0.000) 0.178 1.591 ( -3.598 3.598 -0.000) 5.088 1.613 ( -0.729 0.729 -0.000) 1.031 1.781 ( 4.628 -4.628 0.000) 6.544 1.846 ( 0.456 -0.456 0.000) 0.644 1.864 ( 3.545 -3.545 0.000) 5.013 2.082 ( 8.727 -8.727 0.000) 12.342 2.158 ( -0.296 0.296 -0.000) 0.419 2.264 ( -10.067 10.067 -0.000) 14.237 2.478 ( -5.320 5.320 -0.000) 7.524 2.502 ( -10.900 10.900 -0.000) 15.416 2.506 ( -0.102 0.102 -0.000) 0.144 2.610 ( -4.986 4.986 -0.000) 7.051 2.663 ( 3.144 -3.144 0.000) 4.446 2.726 ( -0.590 0.590 -0.000) 0.834 2.769 ( 1.806 -1.806 0.000) 2.555 2.881 ( -0.764 0.764 -0.000) 1.081 2.915 ( 9.874 -9.874 0.000) 13.964 3.007 ( 2.998 -2.998 0.000) 4.239 3.083 ( -1.243 1.243 -0.000) 1.758 3.153 ( -1.524 1.524 -0.000) 2.156 3.234 ( 3.080 -3.080 0.000) 4.356 3.314 ( 5.275 -5.275 0.000) 7.460 3.523 ( -8.560 8.560 -0.000) 12.105 3.749 ( -6.127 6.127 -0.000) 8.664 3.855 ( -4.084 4.084 -0.000) 5.776 3.996 ( 0.887 -0.887 0.000) 1.254 4.124 ( 1.539 -1.539 0.000) 2.177 4.212 ( -0.663 0.663 -0.000) 0.937 4.244 ( 1.968 -1.968 0.000) 2.783 4.342 ( -0.853 0.853 -0.000) 1.207 4.584 ( -5.325 5.325 -0.000) 7.531 5.013 ( 2.874 -2.874 0.000) 4.065 5.253 ( 3.411 -3.411 0.000) 4.824 5.345 ( -2.652 2.652 -0.000) 3.751 5.391 ( 7.440 -7.440 0.000) 10.522 5.406 ( 0.112 -0.112 0.000) 0.158 5.710 ( 0.266 -0.266 0.000) 0.377 5.818 ( 3.988 -3.988 0.000) 5.640 5.842 ( 3.240 -3.240 0.000) 4.582 5.883 ( -6.745 6.745 -0.000) 9.538 6.062 ( -0.320 0.320 -0.000) 0.452 6.088 ( -5.405 5.405 -0.000) 7.644 6.328 ( 6.057 -6.057 0.000) 8.566 12.201 ( -0.333 0.333 -0.000) 0.471 12.272 ( -0.798 0.798 -0.000) 1.129 13.488 ( -0.503 0.503 -0.000) 0.712 13.576 ( 3.154 -3.154 0.000) 4.461 13.889 ( 0.747 -0.747 0.000) 1.056 13.984 ( -1.172 1.172 -0.000) 1.658 14.050 ( 2.096 -2.096 0.000) 2.965 14.606 ( -7.100 7.100 -0.000) 10.041 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.000 0.000 36.183) 36.183 1.322 ( 0.000 -0.000 -17.953) 17.953 1.322 ( 0.000 -0.000 -17.953) 17.953 1.627 ( 0.000 -0.000 -6.775) 6.775 1.732 ( -0.000 0.000 2.584) 2.584 1.732 ( -0.000 0.000 2.584) 2.584 1.814 ( -0.000 0.000 5.916) 5.916 1.893 ( -0.000 0.000 3.899) 3.899 1.893 ( -0.000 0.000 3.899) 3.899 2.170 ( -0.000 0.000 1.160) 1.160 2.363 ( 0.000 -0.000 -13.512) 13.512 2.363 ( 0.000 -0.000 -13.512) 13.512 2.397 ( 0.000 -0.000 -19.139) 19.139 2.591 ( 0.000 -0.000 -0.319) 0.319 2.613 ( 0.000 -0.000 -8.786) 8.786 2.613 ( 0.000 -0.000 -8.786) 8.786 2.724 ( -0.000 0.000 2.974) 2.974 2.724 ( -0.000 0.000 2.974) 2.974 2.960 ( 0.000 -0.000 -3.254) 3.254 3.009 ( -0.000 0.000 10.479) 10.479 3.009 ( -0.000 0.000 10.479) 10.479 3.091 ( -0.000 0.000 1.331) 1.331 3.198 ( -0.000 0.000 7.236) 7.236 3.198 ( -0.000 0.000 7.236) 7.236 3.222 ( -0.000 0.000 1.978) 1.978 3.557 ( 0.000 -0.000 -17.812) 17.812 3.831 ( 0.000 -0.000 -10.749) 10.749 3.937 ( 0.000 -0.000 -15.264) 15.264 3.967 ( 0.000 -0.000 -0.768) 0.768 3.967 ( 0.000 -0.000 -0.768) 0.768 4.099 ( -0.000 0.000 1.000) 1.000 4.341 ( -0.000 0.000 11.947) 11.947 4.628 ( -0.000 0.000 18.478) 18.478 4.801 ( -0.000 0.000 9.918) 9.918 4.917 ( 0.000 -0.000 -3.236) 3.236 5.191 ( -0.000 0.000 1.384) 1.384 5.191 ( -0.000 0.000 1.384) 1.384 5.382 ( 0.000 -0.000 -1.851) 1.851 5.382 ( 0.000 -0.000 -1.851) 1.851 5.686 ( 0.000 -0.000 -1.239) 1.239 5.686 ( 0.000 -0.000 -1.239) 1.239 5.814 ( -0.000 0.000 1.849) 1.849 6.019 ( 0.000 -0.000 -2.096) 2.096 6.119 ( -0.000 0.000 5.047) 5.047 6.229 ( -0.000 0.000 2.914) 2.914 6.229 ( -0.000 0.000 2.914) 2.914 12.204 ( 0.000 -0.000 -0.678) 0.678 12.277 ( 0.000 -0.000 -1.424) 1.424 13.517 ( -0.000 0.000 1.937) 1.937 13.517 ( -0.000 0.000 1.937) 1.937 13.892 ( -0.000 0.000 2.058) 2.058 13.979 ( 0.000 -0.000 -2.766) 2.766 13.979 ( 0.000 -0.000 -2.766) 2.766 14.764 ( 0.000 -0.000 -0.521) 0.521 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.000 -18.012 0.000) 18.012 1.481 ( 0.000 4.116 -0.000) 4.116 1.618 ( 0.000 3.494 -0.000) 3.494 1.626 ( -0.000 -7.364 0.000) 7.364 1.631 ( 0.000 1.676 -0.000) 1.676 1.664 ( 0.000 2.615 -0.000) 2.615 1.825 ( -0.000 -4.375 0.000) 4.375 1.863 ( -0.000 -1.353 0.000) 1.353 1.981 ( -0.000 -11.131 0.000) 11.131 2.162 ( -0.000 -0.258 0.000) 0.258 2.448 ( 0.000 6.410 -0.000) 6.410 2.464 ( 0.000 5.892 -0.000) 5.892 2.556 ( 0.000 3.282 -0.000) 3.282 2.570 ( 0.000 0.610 -0.000) 0.610 2.624 ( 0.000 12.849 -0.000) 12.849 2.680 ( 0.000 2.783 -0.000) 2.783 2.747 ( -0.000 -2.514 0.000) 2.514 2.749 ( -0.000 -0.418 0.000) 0.418 2.799 ( -0.000 -5.716 0.000) 5.716 2.873 ( -0.000 -0.543 0.000) 0.543 2.970 ( 0.000 2.021 -0.000) 2.021 3.122 ( -0.000 -0.888 0.000) 0.888 3.166 ( 0.000 3.712 -0.000) 3.712 3.180 ( -0.000 -5.406 0.000) 5.406 3.244 ( -0.000 -10.265 0.000) 10.265 3.666 ( 0.000 7.206 -0.000) 7.206 3.798 ( 0.000 11.598 -0.000) 11.598 3.897 ( 0.000 4.209 -0.000) 4.209 3.947 ( 0.000 4.313 -0.000) 4.313 4.094 ( 0.000 1.112 -0.000) 1.112 4.221 ( -0.000 -3.228 0.000) 3.228 4.241 ( -0.000 -4.292 0.000) 4.292 4.365 ( -0.000 -0.936 0.000) 0.936 4.644 ( 0.000 4.744 -0.000) 4.744 4.986 ( -0.000 -3.928 0.000) 3.928 5.205 ( -0.000 -2.592 0.000) 2.592 5.314 ( -0.000 -11.676 0.000) 11.676 5.374 ( 0.000 2.863 -0.000) 2.863 5.402 ( 0.000 0.126 -0.000) 0.126 5.687 ( 0.000 0.705 -0.000) 0.705 5.783 ( -0.000 -7.739 0.000) 7.739 5.816 ( -0.000 -1.894 0.000) 1.894 5.959 ( 0.000 7.350 -0.000) 7.350 6.063 ( 0.000 0.638 -0.000) 0.638 6.192 ( 0.000 0.804 -0.000) 0.804 6.218 ( -0.000 -1.799 0.000) 1.799 12.205 ( 0.000 0.509 -0.000) 0.509 12.280 ( 0.000 0.995 -0.000) 0.995 13.506 ( -0.000 -0.718 0.000) 0.718 13.531 ( -0.000 -2.853 0.000) 2.853 13.881 ( -0.000 -0.750 0.000) 0.750 13.995 ( 0.000 0.944 -0.000) 0.944 14.029 ( -0.000 -2.369 0.000) 2.369 14.682 ( 0.000 8.183 -0.000) 8.183 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.141 ( 0.000 -0.000 -0.000) 0.000 1.547 ( 0.000 -0.000 -0.000) 0.000 1.547 ( 0.000 -0.000 -0.000) 0.000 1.655 ( 0.000 -0.000 -0.000) 0.000 1.655 ( 0.000 -0.000 -0.000) 0.000 1.682 ( 0.000 -0.000 -0.000) 0.000 1.769 ( 0.000 -0.000 -0.000) 0.000 1.848 ( 0.000 -0.000 -0.000) 0.000 1.848 ( 0.000 -0.000 -0.000) 0.000 2.159 ( 0.000 -0.000 -0.000) 0.000 2.509 ( 0.000 -0.000 -0.000) 0.000 2.509 ( 0.000 -0.000 -0.000) 0.000 2.594 ( 0.000 -0.000 -0.000) 0.000 2.595 ( 0.000 -0.000 -0.000) 0.000 2.706 ( 0.000 -0.000 -0.000) 0.000 2.706 ( 0.000 -0.000 -0.000) 0.000 2.738 ( -0.000 0.000 0.000) 0.000 2.738 ( -0.000 0.000 0.000) 0.000 2.858 ( 0.000 -0.000 -0.000) 0.000 2.858 ( 0.000 -0.000 -0.000) 0.000 2.991 ( 0.000 -0.000 -0.000) 0.000 3.073 ( 0.000 -0.000 -0.000) 0.000 3.111 ( 0.000 -0.000 -0.000) 0.000 3.111 ( 0.000 -0.000 -0.000) 0.000 3.203 ( 0.000 -0.000 -0.000) 0.000 3.768 ( 0.000 -0.000 -0.000) 0.000 3.940 ( 0.000 -0.000 -0.000) 0.000 3.974 ( 0.000 -0.000 -0.000) 0.000 3.974 ( 0.000 -0.000 -0.000) 0.000 4.089 ( 0.000 -0.000 -0.000) 0.000 4.156 ( 0.000 -0.000 -0.000) 0.000 4.185 ( 0.000 -0.000 -0.000) 0.000 4.372 ( 0.000 -0.000 -0.000) 0.000 4.697 ( 0.000 -0.000 -0.000) 0.000 4.949 ( 0.000 -0.000 -0.000) 0.000 5.177 ( 0.000 -0.000 -0.000) 0.000 5.177 ( 0.000 -0.000 -0.000) 0.000 5.403 ( 0.000 -0.000 -0.000) 0.000 5.403 ( 0.000 -0.000 -0.000) 0.000 5.697 ( 0.000 -0.000 -0.000) 0.000 5.697 ( 0.000 -0.000 -0.000) 0.000 5.795 ( 0.000 -0.000 -0.000) 0.000 6.039 ( 0.000 -0.000 -0.000) 0.000 6.069 ( 0.000 -0.000 -0.000) 0.000 6.201 ( 0.000 -0.000 -0.000) 0.000 6.201 ( 0.000 -0.000 -0.000) 0.000 12.211 ( 0.000 -0.000 -0.000) 0.000 12.291 ( 0.000 -0.000 -0.000) 0.000 13.499 ( 0.000 -0.000 -0.000) 0.000 13.499 ( 0.000 -0.000 -0.000) 0.000 13.873 ( 0.000 -0.000 -0.000) 0.000 14.004 ( 0.000 -0.000 -0.000) 0.000 14.004 ( 0.000 -0.000 -0.000) 0.000 14.769 ( 0.000 -0.000 -0.000) 0.000 =================== 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 3/15552 10.0 83.953 83.953 92.562 0.000 -0.000 0.000 3/15552 20.0 10.694 10.694 11.150 0.000 -0.000 0.000 3/15552 30.0 4.495 4.495 4.741 0.000 -0.000 0.000 3/15552 40.0 2.800 2.800 2.970 0.000 -0.000 0.000 3/15552 50.0 2.070 2.070 2.196 0.000 -0.000 0.000 3/15552 60.0 1.669 1.669 1.766 0.000 -0.000 0.000 3/15552 70.0 1.414 1.414 1.491 0.000 -0.000 0.000 3/15552 80.0 1.235 1.235 1.297 0.000 -0.000 0.000 3/15552 90.0 1.101 1.101 1.152 0.000 -0.000 0.000 3/15552 100.0 0.996 0.996 1.038 0.000 -0.000 0.000 3/15552 110.0 0.911 0.911 0.947 0.000 -0.000 0.000 3/15552 120.0 0.840 0.840 0.871 0.000 -0.000 0.000 3/15552 130.0 0.781 0.781 0.808 0.000 -0.000 0.000 3/15552 140.0 0.730 0.730 0.753 0.000 -0.000 0.000 3/15552 150.0 0.686 0.686 0.706 0.000 -0.000 0.000 3/15552 160.0 0.647 0.647 0.665 0.000 -0.000 0.000 3/15552 170.0 0.612 0.612 0.628 0.000 -0.000 0.000 3/15552 180.0 0.582 0.582 0.596 0.000 -0.000 0.000 3/15552 190.0 0.554 0.554 0.567 0.000 -0.000 0.000 3/15552 200.0 0.529 0.529 0.540 0.000 -0.000 0.000 3/15552 210.0 0.506 0.506 0.517 0.000 -0.000 0.000 3/15552 220.0 0.485 0.485 0.495 0.000 -0.000 0.000 3/15552 230.0 0.466 0.466 0.475 0.000 -0.000 0.000 3/15552 240.0 0.448 0.448 0.456 0.000 -0.000 0.000 3/15552 250.0 0.432 0.432 0.439 0.000 -0.000 0.000 3/15552 260.0 0.417 0.417 0.424 0.000 -0.000 0.000 3/15552 270.0 0.403 0.403 0.409 0.000 -0.000 0.000 3/15552 280.0 0.390 0.390 0.396 0.000 -0.000 0.000 3/15552 290.0 0.377 0.377 0.383 0.000 -0.000 0.000 3/15552 300.0 0.366 0.366 0.371 0.000 -0.000 0.000 3/15552 310.0 0.355 0.355 0.360 0.000 -0.000 0.000 3/15552 320.0 0.345 0.345 0.349 0.000 -0.000 0.000 3/15552 330.0 0.335 0.335 0.339 0.000 -0.000 0.000 3/15552 340.0 0.326 0.326 0.330 0.000 -0.000 0.000 3/15552 350.0 0.317 0.317 0.321 0.000 -0.000 0.000 3/15552 360.0 0.309 0.309 0.313 0.000 -0.000 0.000 3/15552 370.0 0.301 0.301 0.305 0.000 -0.000 0.000 3/15552 380.0 0.294 0.294 0.297 0.000 -0.000 0.000 3/15552 390.0 0.287 0.287 0.290 0.000 -0.000 0.000 3/15552 400.0 0.280 0.280 0.283 0.000 -0.000 0.000 3/15552 410.0 0.274 0.274 0.277 0.000 -0.000 0.000 3/15552 420.0 0.268 0.268 0.270 0.000 -0.000 0.000 3/15552 430.0 0.262 0.262 0.264 0.000 -0.000 0.000 3/15552 440.0 0.256 0.256 0.259 0.000 -0.000 0.000 3/15552 450.0 0.251 0.251 0.253 0.000 -0.000 0.000 3/15552 460.0 0.246 0.246 0.248 0.000 -0.000 0.000 3/15552 470.0 0.241 0.241 0.243 0.000 -0.000 0.000 3/15552 480.0 0.236 0.236 0.238 0.000 -0.000 0.000 3/15552 490.0 0.231 0.231 0.234 0.000 -0.000 0.000 3/15552 500.0 0.227 0.227 0.229 0.000 -0.000 0.000 3/15552 510.0 0.223 0.223 0.225 0.000 -0.000 0.000 3/15552 520.0 0.219 0.219 0.221 0.000 -0.000 0.000 3/15552 530.0 0.215 0.215 0.217 0.000 -0.000 0.000 3/15552 540.0 0.211 0.211 0.213 0.000 -0.000 0.000 3/15552 550.0 0.207 0.207 0.209 0.000 -0.000 0.000 3/15552 560.0 0.204 0.204 0.206 0.000 -0.000 0.000 3/15552 570.0 0.200 0.200 0.202 0.000 -0.000 0.000 3/15552 580.0 0.197 0.197 0.199 0.000 -0.000 0.000 3/15552 590.0 0.194 0.194 0.196 0.000 -0.000 0.000 3/15552 600.0 0.191 0.191 0.193 0.000 -0.000 0.000 3/15552 610.0 0.188 0.188 0.189 0.000 -0.000 0.000 3/15552 620.0 0.185 0.185 0.187 0.000 -0.000 0.000 3/15552 630.0 0.182 0.182 0.184 0.000 -0.000 0.000 3/15552 640.0 0.179 0.179 0.181 0.000 -0.000 0.000 3/15552 650.0 0.177 0.177 0.178 0.000 -0.000 0.000 3/15552 660.0 0.174 0.174 0.176 0.000 -0.000 0.000 3/15552 670.0 0.172 0.172 0.173 0.000 -0.000 0.000 3/15552 680.0 0.169 0.169 0.171 0.000 -0.000 0.000 3/15552 690.0 0.167 0.167 0.168 0.000 -0.000 0.000 3/15552 700.0 0.164 0.164 0.166 0.000 -0.000 0.000 3/15552 710.0 0.162 0.162 0.164 0.000 -0.000 0.000 3/15552 720.0 0.160 0.160 0.162 0.000 -0.000 0.000 3/15552 730.0 0.158 0.158 0.159 0.000 -0.000 0.000 3/15552 740.0 0.156 0.156 0.157 0.000 -0.000 0.000 3/15552 750.0 0.154 0.154 0.155 0.000 -0.000 0.000 3/15552 760.0 0.152 0.152 0.153 0.000 -0.000 0.000 3/15552 770.0 0.150 0.150 0.151 0.000 -0.000 0.000 3/15552 780.0 0.148 0.148 0.150 0.000 -0.000 0.000 3/15552 790.0 0.146 0.146 0.148 0.000 -0.000 0.000 3/15552 800.0 0.144 0.144 0.146 0.000 -0.000 0.000 3/15552 810.0 0.143 0.143 0.144 0.000 -0.000 0.000 3/15552 820.0 0.141 0.141 0.142 0.000 -0.000 0.000 3/15552 830.0 0.139 0.139 0.141 0.000 -0.000 0.000 3/15552 840.0 0.138 0.138 0.139 0.000 -0.000 0.000 3/15552 850.0 0.136 0.136 0.138 0.000 -0.000 0.000 3/15552 860.0 0.135 0.135 0.136 0.000 -0.000 0.000 3/15552 870.0 0.133 0.133 0.135 0.000 -0.000 0.000 3/15552 880.0 0.132 0.132 0.133 0.000 -0.000 0.000 3/15552 890.0 0.130 0.130 0.132 0.000 -0.000 0.000 3/15552 900.0 0.129 0.129 0.130 0.000 -0.000 0.000 3/15552 910.0 0.127 0.127 0.129 0.000 -0.000 0.000 3/15552 920.0 0.126 0.126 0.127 0.000 -0.000 0.000 3/15552 930.0 0.125 0.125 0.126 0.000 -0.000 0.000 3/15552 940.0 0.124 0.124 0.125 0.000 -0.000 0.000 3/15552 950.0 0.122 0.122 0.124 0.000 -0.000 0.000 3/15552 960.0 0.121 0.121 0.122 0.000 -0.000 0.000 3/15552 970.0 0.120 0.120 0.121 0.000 -0.000 0.000 3/15552 980.0 0.119 0.119 0.120 0.000 -0.000 0.000 3/15552 990.0 0.117 0.117 0.119 0.000 -0.000 0.000 3/15552 1000.0 0.116 0.116 0.118 0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|