----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:04:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 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 -3.912180105000000 3.912180105000000 6.775983375000000 b 3.912180105000000 -3.912180105000000 6.775983375000000 c 3.912180105000000 3.912180105000000 -6.775983375000000 Atomic positions (fractional): *1 S 0.51493901560465 0.01493901560465 0.79995497322714 32.065 2 S 0.78501595762249 0.28501595762249 0.79995497322714 32.065 3 S 0.48506098439535 0.98506098439535 0.20004502677286 32.065 4 S 0.28501595762249 0.48506098439535 0.50000000000000 32.065 5 S 0.98506098439535 0.78501595762249 0.50000000000000 32.065 6 S 0.71498404237751 0.51493901560465 0.50000000000000 32.065 7 S 0.01493901560465 0.21498404237751 0.50000000000000 32.065 8 S 0.21498404237751 0.71498404237751 0.20004502677286 32.065 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 *11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 *15 Pr 0.33903409495123 0.16096590504877 0.50000000000000 140.908 16 Pr 0.83903409495123 0.33903409495123 0.17806818990246 140.908 17 Pr 0.16096590504877 0.66096590504877 0.82193181009754 140.908 18 Pr 0.66096590504877 0.83903409495123 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.824360210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.824360210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551966750000000 Atomic positions (fractional): *1 S 0.64997748661357 0.14997748661357 0.36496152899108 32.065 > 1 2 S 0.14997748661357 0.64997748661357 0.13503847100892 32.065 > 2 3 S 0.85002251338643 0.35002251338643 0.13503847100892 32.065 > 3 4 S 0.35002251338643 0.14997748661357 0.13503847100892 32.065 > 4 5 S 0.64997748661357 0.85002251338643 0.13503847100892 32.065 > 5 6 S 0.14997748661357 0.35002251338643 0.36496152899108 32.065 > 6 7 S 0.85002251338643 0.64997748661357 0.36496152899108 32.065 > 7 8 S 0.35002251338643 0.85002251338643 0.36496152899108 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 0.14997748661357 0.64997748661357 0.86496152899108 32.065 > 1 12 S 0.64997748661357 0.14997748661357 0.63503847100892 32.065 > 2 13 S 0.35002251338643 0.85002251338643 0.63503847100892 32.065 > 3 14 S 0.85002251338643 0.64997748661357 0.63503847100892 32.065 > 4 15 S 0.14997748661357 0.35002251338643 0.63503847100892 32.065 > 5 16 S 0.64997748661357 0.85002251338643 0.86496152899108 32.065 > 6 17 S 0.35002251338643 0.14997748661357 0.86496152899108 32.065 > 7 18 S 0.85002251338643 0.35002251338643 0.86496152899108 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 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 11 22 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 12 23 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 11 24 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 12 *25 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 26 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 27 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 28 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 *29 Pr 0.16096590504877 0.33903409495123 0.00000000000000 140.908 > 15 30 Pr 0.33903409495123 0.83903409495123 0.00000000000000 140.908 > 16 31 Pr 0.66096590504877 0.16096590504877 0.00000000000000 140.908 > 17 32 Pr 0.83903409495123 0.66096590504877 0.00000000000000 140.908 > 18 33 Pr 0.66096590504877 0.83903409495123 0.50000000000000 140.908 > 15 34 Pr 0.83903409495123 0.33903409495123 0.50000000000000 140.908 > 16 35 Pr 0.16096590504877 0.66096590504877 0.50000000000000 140.908 > 17 36 Pr 0.33903409495123 0.16096590504877 0.50000000000000 140.908 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.648720420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.648720420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551966750000000 Atomic positions (fractional): *1 S 0.32498874330679 0.07498874330679 0.36496152899108 32.065 > 1 2 S 0.82498874330679 0.07498874330679 0.36496152899108 32.065 > 1 3 S 0.32498874330679 0.57498874330679 0.36496152899108 32.065 > 1 4 S 0.82498874330679 0.57498874330679 0.36496152899108 32.065 > 1 5 S 0.07498874330679 0.32498874330679 0.13503847100892 32.065 > 2 6 S 0.57498874330679 0.32498874330679 0.13503847100892 32.065 > 2 7 S 0.07498874330679 0.82498874330679 0.13503847100892 32.065 > 2 8 S 0.57498874330679 0.82498874330679 0.13503847100892 32.065 > 2 9 S 0.42501125669321 0.17501125669321 0.13503847100892 32.065 > 3 10 S 0.92501125669321 0.17501125669321 0.13503847100892 32.065 > 3 11 S 0.42501125669321 0.67501125669321 0.13503847100892 32.065 > 3 12 S 0.92501125669321 0.67501125669321 0.13503847100892 32.065 > 3 13 S 0.17501125669321 0.07498874330679 0.13503847100892 32.065 > 4 14 S 0.67501125669321 0.07498874330679 0.13503847100892 32.065 > 4 15 S 0.17501125669321 0.57498874330679 0.13503847100892 32.065 > 4 16 S 0.67501125669321 0.57498874330679 0.13503847100892 32.065 > 4 17 S 0.32498874330679 0.42501125669321 0.13503847100892 32.065 > 5 18 S 0.82498874330679 0.42501125669321 0.13503847100892 32.065 > 5 19 S 0.32498874330679 0.92501125669321 0.13503847100892 32.065 > 5 20 S 0.82498874330679 0.92501125669321 0.13503847100892 32.065 > 5 21 S 0.07498874330679 0.17501125669321 0.36496152899108 32.065 > 6 22 S 0.57498874330679 0.17501125669321 0.36496152899108 32.065 > 6 23 S 0.07498874330679 0.67501125669321 0.36496152899108 32.065 > 6 24 S 0.57498874330679 0.67501125669321 0.36496152899108 32.065 > 6 25 S 0.42501125669321 0.32498874330679 0.36496152899108 32.065 > 7 26 S 0.92501125669321 0.32498874330679 0.36496152899108 32.065 > 7 27 S 0.42501125669321 0.82498874330679 0.36496152899108 32.065 > 7 28 S 0.92501125669321 0.82498874330679 0.36496152899108 32.065 > 7 29 S 0.17501125669321 0.42501125669321 0.36496152899108 32.065 > 8 30 S 0.67501125669321 0.42501125669321 0.36496152899108 32.065 > 8 31 S 0.17501125669321 0.92501125669321 0.36496152899108 32.065 > 8 32 S 0.67501125669321 0.92501125669321 0.36496152899108 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 0.07498874330679 0.32498874330679 0.86496152899108 32.065 > 1 42 S 0.57498874330679 0.32498874330679 0.86496152899108 32.065 > 1 43 S 0.07498874330679 0.82498874330679 0.86496152899108 32.065 > 1 44 S 0.57498874330679 0.82498874330679 0.86496152899108 32.065 > 1 45 S 0.32498874330679 0.07498874330679 0.63503847100892 32.065 > 2 46 S 0.82498874330679 0.07498874330679 0.63503847100892 32.065 > 2 47 S 0.32498874330679 0.57498874330679 0.63503847100892 32.065 > 2 48 S 0.82498874330679 0.57498874330679 0.63503847100892 32.065 > 2 49 S 0.17501125669321 0.42501125669321 0.63503847100892 32.065 > 3 50 S 0.67501125669321 0.42501125669321 0.63503847100892 32.065 > 3 51 S 0.17501125669321 0.92501125669321 0.63503847100892 32.065 > 3 52 S 0.67501125669321 0.92501125669321 0.63503847100892 32.065 > 3 53 S 0.42501125669321 0.32498874330679 0.63503847100892 32.065 > 4 54 S 0.92501125669321 0.32498874330679 0.63503847100892 32.065 > 4 55 S 0.42501125669321 0.82498874330679 0.63503847100892 32.065 > 4 56 S 0.92501125669321 0.82498874330679 0.63503847100892 32.065 > 4 57 S 0.07498874330679 0.17501125669321 0.63503847100892 32.065 > 5 58 S 0.57498874330679 0.17501125669321 0.63503847100892 32.065 > 5 59 S 0.07498874330679 0.67501125669321 0.63503847100892 32.065 > 5 60 S 0.57498874330679 0.67501125669321 0.63503847100892 32.065 > 5 61 S 0.32498874330679 0.42501125669321 0.86496152899108 32.065 > 6 62 S 0.82498874330679 0.42501125669321 0.86496152899108 32.065 > 6 63 S 0.32498874330679 0.92501125669321 0.86496152899108 32.065 > 6 64 S 0.82498874330679 0.92501125669321 0.86496152899108 32.065 > 6 65 S 0.17501125669321 0.07498874330679 0.86496152899108 32.065 > 7 66 S 0.67501125669321 0.07498874330679 0.86496152899108 32.065 > 7 67 S 0.17501125669321 0.57498874330679 0.86496152899108 32.065 > 7 68 S 0.67501125669321 0.57498874330679 0.86496152899108 32.065 > 7 69 S 0.42501125669321 0.17501125669321 0.86496152899108 32.065 > 8 70 S 0.92501125669321 0.17501125669321 0.86496152899108 32.065 > 8 71 S 0.42501125669321 0.67501125669321 0.86496152899108 32.065 > 8 72 S 0.92501125669321 0.67501125669321 0.86496152899108 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 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 11 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 11 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 11 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 11 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 12 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 12 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 12 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 12 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 11 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 11 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 11 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 11 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 12 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 12 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 12 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 12 *97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 13 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 13 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 14 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 14 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 14 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 14 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 13 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 13 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 13 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 13 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *113 Pr 0.08048295252439 0.16951704747561 0.00000000000000 140.908 > 15 114 Pr 0.58048295252439 0.16951704747561 0.00000000000000 140.908 > 15 115 Pr 0.08048295252439 0.66951704747561 0.00000000000000 140.908 > 15 116 Pr 0.58048295252439 0.66951704747561 0.00000000000000 140.908 > 15 117 Pr 0.16951704747561 0.41951704747561 0.00000000000000 140.908 > 16 118 Pr 0.66951704747561 0.41951704747561 0.00000000000000 140.908 > 16 119 Pr 0.16951704747561 0.91951704747561 0.00000000000000 140.908 > 16 120 Pr 0.66951704747561 0.91951704747561 0.00000000000000 140.908 > 16 121 Pr 0.33048295252439 0.08048295252439 0.00000000000000 140.908 > 17 122 Pr 0.83048295252439 0.08048295252439 0.00000000000000 140.908 > 17 123 Pr 0.33048295252439 0.58048295252439 0.00000000000000 140.908 > 17 124 Pr 0.83048295252439 0.58048295252439 0.00000000000000 140.908 > 17 125 Pr 0.41951704747561 0.33048295252439 0.00000000000000 140.908 > 18 126 Pr 0.91951704747561 0.33048295252439 0.00000000000000 140.908 > 18 127 Pr 0.41951704747561 0.83048295252439 0.00000000000000 140.908 > 18 128 Pr 0.91951704747561 0.83048295252439 0.00000000000000 140.908 > 18 129 Pr 0.33048295252439 0.41951704747561 0.50000000000000 140.908 > 15 130 Pr 0.83048295252439 0.41951704747561 0.50000000000000 140.908 > 15 131 Pr 0.33048295252439 0.91951704747561 0.50000000000000 140.908 > 15 132 Pr 0.83048295252439 0.91951704747561 0.50000000000000 140.908 > 15 133 Pr 0.41951704747561 0.16951704747561 0.50000000000000 140.908 > 16 134 Pr 0.91951704747561 0.16951704747561 0.50000000000000 140.908 > 16 135 Pr 0.41951704747561 0.66951704747561 0.50000000000000 140.908 > 16 136 Pr 0.91951704747561 0.66951704747561 0.50000000000000 140.908 > 16 137 Pr 0.08048295252439 0.33048295252439 0.50000000000000 140.908 > 17 138 Pr 0.58048295252439 0.33048295252439 0.50000000000000 140.908 > 17 139 Pr 0.08048295252439 0.83048295252439 0.50000000000000 140.908 > 17 140 Pr 0.58048295252439 0.83048295252439 0.50000000000000 140.908 > 17 141 Pr 0.16951704747561 0.08048295252439 0.50000000000000 140.908 > 18 142 Pr 0.66951704747561 0.08048295252439 0.50000000000000 140.908 > 18 143 Pr 0.16951704747561 0.58048295252439 0.50000000000000 140.908 > 18 144 Pr 0.66951704747561 0.58048295252439 0.50000000000000 140.908 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5557211 0.0000000 0.0000000 0.0000000 7.5557211 0.0000000 0.0000000 0.0000000 7.2091066 -------------------------- Born effective charges -------------------------- 1 S -2.4488828 -0.2916720 -0.2634157 -0.2916720 -2.4488828 -0.2634157 -0.2180049 -0.2180049 -2.8091145 2 S -2.4488828 -0.2916720 0.2634157 -0.2916720 -2.4488828 0.2634157 0.2180049 0.2180049 -2.8091145 3 S -2.4488828 -0.2916720 -0.2634157 -0.2916720 -2.4488828 -0.2634157 -0.2180049 -0.2180049 -2.8091145 4 S -2.4488828 0.2916720 -0.2634157 0.2916720 -2.4488828 0.2634157 -0.2180049 0.2180049 -2.8091145 5 S -2.4488828 0.2916720 0.2634157 0.2916720 -2.4488828 -0.2634157 0.2180049 -0.2180049 -2.8091145 6 S -2.4488828 0.2916720 -0.2634157 0.2916720 -2.4488828 0.2634157 -0.2180049 0.2180049 -2.8091145 7 S -2.4488828 0.2916720 0.2634157 0.2916720 -2.4488828 -0.2634157 0.2180049 -0.2180049 -2.8091145 8 S -2.4488828 -0.2916720 0.2634157 -0.2916720 -2.4488828 0.2634157 0.2180049 0.2180049 -2.8091145 9 S -3.2734419 -0.2773189 0.0000000 0.2773189 -3.2734419 0.0000000 0.0000000 0.0000000 -1.7361874 10 S -3.2734419 0.2773189 0.0000000 -0.2773189 -3.2734419 0.0000000 0.0000000 0.0000000 -1.7361874 11 Zn 1.5712959 0.0000000 0.0000000 0.0000000 1.5712959 0.0000000 0.0000000 0.0000000 3.0578637 12 Zn 1.5712959 0.0000000 0.0000000 0.0000000 1.5712959 0.0000000 0.0000000 0.0000000 3.0578637 13 Ba 2.6767877 0.0000000 0.0000000 0.0000000 2.6767877 0.0000000 0.0000000 0.0000000 3.4219227 14 Ba 2.6767877 0.0000000 0.0000000 0.0000000 2.6767877 0.0000000 0.0000000 0.0000000 3.4219227 15 Pr 4.4104447 -0.2710914 0.0000000 -0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 16 Pr 4.4104447 0.2710914 0.0000000 0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 17 Pr 4.4104447 0.2710914 0.0000000 0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 18 Pr 4.4104447 -0.2710914 0.0000000 -0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 ---------------------------------------------------------------------------- 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: 14112/14112 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): 0.009 Solver_block: 100 / 160 - Time: 1.035 Solver_block: 160 / 160 - Time: 0.684 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.742 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 14112/14112 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:04:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:05:00]------------------------- 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 -3.912180105000000 3.912180105000000 6.775983375000000 b 3.912180105000000 -3.912180105000000 6.775983375000000 c 3.912180105000000 3.912180105000000 -6.775983375000000 Atomic positions (fractional): 1 S 0.51493901560465 0.01493901560465 0.79995497322714 32.065 2 S 0.78501595762249 0.28501595762249 0.79995497322714 32.065 3 S 0.48506098439535 0.98506098439535 0.20004502677286 32.065 4 S 0.28501595762249 0.48506098439535 0.50000000000000 32.065 5 S 0.98506098439535 0.78501595762249 0.50000000000000 32.065 6 S 0.71498404237751 0.51493901560465 0.50000000000000 32.065 7 S 0.01493901560465 0.21498404237751 0.50000000000000 32.065 8 S 0.21498404237751 0.71498404237751 0.20004502677286 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 Pr 0.33903409495123 0.16096590504877 0.50000000000000 140.908 16 Pr 0.83903409495123 0.33903409495123 0.17806818990246 140.908 17 Pr 0.16096590504877 0.66096590504877 0.82193181009754 140.908 18 Pr 0.66096590504877 0.83903409495123 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.648720420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.648720420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551966750000000 Atomic positions (fractional): 1 S 0.32498874330679 0.07498874330679 0.36496152899108 32.065 > 1 2 S 0.82498874330679 0.07498874330679 0.36496152899108 32.065 > 1 3 S 0.32498874330679 0.57498874330679 0.36496152899108 32.065 > 1 4 S 0.82498874330679 0.57498874330679 0.36496152899108 32.065 > 1 5 S 0.07498874330679 0.32498874330679 0.13503847100892 32.065 > 5 6 S 0.57498874330679 0.32498874330679 0.13503847100892 32.065 > 5 7 S 0.07498874330679 0.82498874330679 0.13503847100892 32.065 > 5 8 S 0.57498874330679 0.82498874330679 0.13503847100892 32.065 > 5 9 S 0.42501125669321 0.17501125669321 0.13503847100892 32.065 > 9 10 S 0.92501125669321 0.17501125669321 0.13503847100892 32.065 > 9 11 S 0.42501125669321 0.67501125669321 0.13503847100892 32.065 > 9 12 S 0.92501125669321 0.67501125669321 0.13503847100892 32.065 > 9 13 S 0.17501125669321 0.07498874330679 0.13503847100892 32.065 > 13 14 S 0.67501125669321 0.07498874330679 0.13503847100892 32.065 > 13 15 S 0.17501125669321 0.57498874330679 0.13503847100892 32.065 > 13 16 S 0.67501125669321 0.57498874330679 0.13503847100892 32.065 > 13 17 S 0.32498874330679 0.42501125669321 0.13503847100892 32.065 > 17 18 S 0.82498874330679 0.42501125669321 0.13503847100892 32.065 > 17 19 S 0.32498874330679 0.92501125669321 0.13503847100892 32.065 > 17 20 S 0.82498874330679 0.92501125669321 0.13503847100892 32.065 > 17 21 S 0.07498874330679 0.17501125669321 0.36496152899108 32.065 > 21 22 S 0.57498874330679 0.17501125669321 0.36496152899108 32.065 > 21 23 S 0.07498874330679 0.67501125669321 0.36496152899108 32.065 > 21 24 S 0.57498874330679 0.67501125669321 0.36496152899108 32.065 > 21 25 S 0.42501125669321 0.32498874330679 0.36496152899108 32.065 > 25 26 S 0.92501125669321 0.32498874330679 0.36496152899108 32.065 > 25 27 S 0.42501125669321 0.82498874330679 0.36496152899108 32.065 > 25 28 S 0.92501125669321 0.82498874330679 0.36496152899108 32.065 > 25 29 S 0.17501125669321 0.42501125669321 0.36496152899108 32.065 > 29 30 S 0.67501125669321 0.42501125669321 0.36496152899108 32.065 > 29 31 S 0.17501125669321 0.92501125669321 0.36496152899108 32.065 > 29 32 S 0.67501125669321 0.92501125669321 0.36496152899108 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 0.07498874330679 0.32498874330679 0.86496152899108 32.065 > 1 42 S 0.57498874330679 0.32498874330679 0.86496152899108 32.065 > 1 43 S 0.07498874330679 0.82498874330679 0.86496152899108 32.065 > 1 44 S 0.57498874330679 0.82498874330679 0.86496152899108 32.065 > 1 45 S 0.32498874330679 0.07498874330679 0.63503847100892 32.065 > 5 46 S 0.82498874330679 0.07498874330679 0.63503847100892 32.065 > 5 47 S 0.32498874330679 0.57498874330679 0.63503847100892 32.065 > 5 48 S 0.82498874330679 0.57498874330679 0.63503847100892 32.065 > 5 49 S 0.17501125669321 0.42501125669321 0.63503847100892 32.065 > 9 50 S 0.67501125669321 0.42501125669321 0.63503847100892 32.065 > 9 51 S 0.17501125669321 0.92501125669321 0.63503847100892 32.065 > 9 52 S 0.67501125669321 0.92501125669321 0.63503847100892 32.065 > 9 53 S 0.42501125669321 0.32498874330679 0.63503847100892 32.065 > 13 54 S 0.92501125669321 0.32498874330679 0.63503847100892 32.065 > 13 55 S 0.42501125669321 0.82498874330679 0.63503847100892 32.065 > 13 56 S 0.92501125669321 0.82498874330679 0.63503847100892 32.065 > 13 57 S 0.07498874330679 0.17501125669321 0.63503847100892 32.065 > 17 58 S 0.57498874330679 0.17501125669321 0.63503847100892 32.065 > 17 59 S 0.07498874330679 0.67501125669321 0.63503847100892 32.065 > 17 60 S 0.57498874330679 0.67501125669321 0.63503847100892 32.065 > 17 61 S 0.32498874330679 0.42501125669321 0.86496152899108 32.065 > 21 62 S 0.82498874330679 0.42501125669321 0.86496152899108 32.065 > 21 63 S 0.32498874330679 0.92501125669321 0.86496152899108 32.065 > 21 64 S 0.82498874330679 0.92501125669321 0.86496152899108 32.065 > 21 65 S 0.17501125669321 0.07498874330679 0.86496152899108 32.065 > 25 66 S 0.67501125669321 0.07498874330679 0.86496152899108 32.065 > 25 67 S 0.17501125669321 0.57498874330679 0.86496152899108 32.065 > 25 68 S 0.67501125669321 0.57498874330679 0.86496152899108 32.065 > 25 69 S 0.42501125669321 0.17501125669321 0.86496152899108 32.065 > 29 70 S 0.92501125669321 0.17501125669321 0.86496152899108 32.065 > 29 71 S 0.42501125669321 0.67501125669321 0.86496152899108 32.065 > 29 72 S 0.92501125669321 0.67501125669321 0.86496152899108 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 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 Pr 0.08048295252439 0.16951704747561 0.00000000000000 140.908 > 113 114 Pr 0.58048295252439 0.16951704747561 0.00000000000000 140.908 > 113 115 Pr 0.08048295252439 0.66951704747561 0.00000000000000 140.908 > 113 116 Pr 0.58048295252439 0.66951704747561 0.00000000000000 140.908 > 113 117 Pr 0.16951704747561 0.41951704747561 0.00000000000000 140.908 > 117 118 Pr 0.66951704747561 0.41951704747561 0.00000000000000 140.908 > 117 119 Pr 0.16951704747561 0.91951704747561 0.00000000000000 140.908 > 117 120 Pr 0.66951704747561 0.91951704747561 0.00000000000000 140.908 > 117 121 Pr 0.33048295252439 0.08048295252439 0.00000000000000 140.908 > 121 122 Pr 0.83048295252439 0.08048295252439 0.00000000000000 140.908 > 121 123 Pr 0.33048295252439 0.58048295252439 0.00000000000000 140.908 > 121 124 Pr 0.83048295252439 0.58048295252439 0.00000000000000 140.908 > 121 125 Pr 0.41951704747561 0.33048295252439 0.00000000000000 140.908 > 125 126 Pr 0.91951704747561 0.33048295252439 0.00000000000000 140.908 > 125 127 Pr 0.41951704747561 0.83048295252439 0.00000000000000 140.908 > 125 128 Pr 0.91951704747561 0.83048295252439 0.00000000000000 140.908 > 125 129 Pr 0.33048295252439 0.41951704747561 0.50000000000000 140.908 > 113 130 Pr 0.83048295252439 0.41951704747561 0.50000000000000 140.908 > 113 131 Pr 0.33048295252439 0.91951704747561 0.50000000000000 140.908 > 113 132 Pr 0.83048295252439 0.91951704747561 0.50000000000000 140.908 > 113 133 Pr 0.41951704747561 0.16951704747561 0.50000000000000 140.908 > 117 134 Pr 0.91951704747561 0.16951704747561 0.50000000000000 140.908 > 117 135 Pr 0.41951704747561 0.66951704747561 0.50000000000000 140.908 > 117 136 Pr 0.91951704747561 0.66951704747561 0.50000000000000 140.908 > 117 137 Pr 0.08048295252439 0.33048295252439 0.50000000000000 140.908 > 121 138 Pr 0.58048295252439 0.33048295252439 0.50000000000000 140.908 > 121 139 Pr 0.08048295252439 0.83048295252439 0.50000000000000 140.908 > 121 140 Pr 0.58048295252439 0.83048295252439 0.50000000000000 140.908 > 121 141 Pr 0.16951704747561 0.08048295252439 0.50000000000000 140.908 > 125 142 Pr 0.66951704747561 0.08048295252439 0.50000000000000 140.908 > 125 143 Pr 0.16951704747561 0.58048295252439 0.50000000000000 140.908 > 125 144 Pr 0.66951704747561 0.58048295252439 0.50000000000000 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5557211 0.0000000 0.0000000 0.0000000 7.5557211 0.0000000 0.0000000 0.0000000 7.2091066 -------------------------- Born effective charges -------------------------- 1 S -2.4488828 -0.2916720 -0.2634157 -0.2916720 -2.4488828 -0.2634157 -0.2180049 -0.2180049 -2.8091145 2 S -2.4488828 -0.2916720 0.2634157 -0.2916720 -2.4488828 0.2634157 0.2180049 0.2180049 -2.8091145 3 S -2.4488828 -0.2916720 -0.2634157 -0.2916720 -2.4488828 -0.2634157 -0.2180049 -0.2180049 -2.8091145 4 S -2.4488828 0.2916720 -0.2634157 0.2916720 -2.4488828 0.2634157 -0.2180049 0.2180049 -2.8091145 5 S -2.4488828 0.2916720 0.2634157 0.2916720 -2.4488828 -0.2634157 0.2180049 -0.2180049 -2.8091145 6 S -2.4488828 0.2916720 -0.2634157 0.2916720 -2.4488828 0.2634157 -0.2180049 0.2180049 -2.8091145 7 S -2.4488828 0.2916720 0.2634157 0.2916720 -2.4488828 -0.2634157 0.2180049 -0.2180049 -2.8091145 8 S -2.4488828 -0.2916720 0.2634157 -0.2916720 -2.4488828 0.2634157 0.2180049 0.2180049 -2.8091145 9 S -3.2734419 -0.2773189 0.0000000 0.2773189 -3.2734419 0.0000000 0.0000000 0.0000000 -1.7361874 10 S -3.2734419 0.2773189 0.0000000 -0.2773189 -3.2734419 0.0000000 0.0000000 0.0000000 -1.7361874 11 Zn 1.5712959 0.0000000 0.0000000 0.0000000 1.5712959 0.0000000 0.0000000 0.0000000 3.0578637 12 Zn 1.5712959 0.0000000 0.0000000 0.0000000 1.5712959 0.0000000 0.0000000 0.0000000 3.0578637 13 Ba 2.6767877 0.0000000 0.0000000 0.0000000 2.6767877 0.0000000 0.0000000 0.0000000 3.4219227 14 Ba 2.6767877 0.0000000 0.0000000 0.0000000 2.6767877 0.0000000 0.0000000 0.0000000 3.4219227 15 Pr 4.4104447 -0.2710914 0.0000000 -0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 16 Pr 4.4104447 0.2710914 0.0000000 0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 17 Pr 4.4104447 0.2710914 0.0000000 0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 18 Pr 4.4104447 -0.2710914 0.0000000 -0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 ---------------------------------------------------------------------------- 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:05:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:05:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 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 -3.912180105000000 3.912180105000000 6.775983375000000 b 3.912180105000000 -3.912180105000000 6.775983375000000 c 3.912180105000000 3.912180105000000 -6.775983375000000 Atomic positions (fractional): 1 S 0.51493901560465 0.01493901560465 0.79995497322714 32.065 2 S 0.78501595762249 0.28501595762249 0.79995497322714 32.065 3 S 0.48506098439535 0.98506098439535 0.20004502677286 32.065 4 S 0.28501595762249 0.48506098439535 0.50000000000000 32.065 5 S 0.98506098439535 0.78501595762249 0.50000000000000 32.065 6 S 0.71498404237751 0.51493901560465 0.50000000000000 32.065 7 S 0.01493901560465 0.21498404237751 0.50000000000000 32.065 8 S 0.21498404237751 0.71498404237751 0.20004502677286 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 Pr 0.33903409495123 0.16096590504877 0.50000000000000 140.908 16 Pr 0.83903409495123 0.33903409495123 0.17806818990246 140.908 17 Pr 0.16096590504877 0.66096590504877 0.82193181009754 140.908 18 Pr 0.66096590504877 0.83903409495123 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.648720420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.648720420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551966750000000 Atomic positions (fractional): 1 S 0.32498874330679 0.07498874330679 0.36496152899108 32.065 > 1 2 S 0.82498874330679 0.07498874330679 0.36496152899108 32.065 > 1 3 S 0.32498874330679 0.57498874330679 0.36496152899108 32.065 > 1 4 S 0.82498874330679 0.57498874330679 0.36496152899108 32.065 > 1 5 S 0.07498874330679 0.32498874330679 0.13503847100892 32.065 > 5 6 S 0.57498874330679 0.32498874330679 0.13503847100892 32.065 > 5 7 S 0.07498874330679 0.82498874330679 0.13503847100892 32.065 > 5 8 S 0.57498874330679 0.82498874330679 0.13503847100892 32.065 > 5 9 S 0.42501125669321 0.17501125669321 0.13503847100892 32.065 > 9 10 S 0.92501125669321 0.17501125669321 0.13503847100892 32.065 > 9 11 S 0.42501125669321 0.67501125669321 0.13503847100892 32.065 > 9 12 S 0.92501125669321 0.67501125669321 0.13503847100892 32.065 > 9 13 S 0.17501125669321 0.07498874330679 0.13503847100892 32.065 > 13 14 S 0.67501125669321 0.07498874330679 0.13503847100892 32.065 > 13 15 S 0.17501125669321 0.57498874330679 0.13503847100892 32.065 > 13 16 S 0.67501125669321 0.57498874330679 0.13503847100892 32.065 > 13 17 S 0.32498874330679 0.42501125669321 0.13503847100892 32.065 > 17 18 S 0.82498874330679 0.42501125669321 0.13503847100892 32.065 > 17 19 S 0.32498874330679 0.92501125669321 0.13503847100892 32.065 > 17 20 S 0.82498874330679 0.92501125669321 0.13503847100892 32.065 > 17 21 S 0.07498874330679 0.17501125669321 0.36496152899108 32.065 > 21 22 S 0.57498874330679 0.17501125669321 0.36496152899108 32.065 > 21 23 S 0.07498874330679 0.67501125669321 0.36496152899108 32.065 > 21 24 S 0.57498874330679 0.67501125669321 0.36496152899108 32.065 > 21 25 S 0.42501125669321 0.32498874330679 0.36496152899108 32.065 > 25 26 S 0.92501125669321 0.32498874330679 0.36496152899108 32.065 > 25 27 S 0.42501125669321 0.82498874330679 0.36496152899108 32.065 > 25 28 S 0.92501125669321 0.82498874330679 0.36496152899108 32.065 > 25 29 S 0.17501125669321 0.42501125669321 0.36496152899108 32.065 > 29 30 S 0.67501125669321 0.42501125669321 0.36496152899108 32.065 > 29 31 S 0.17501125669321 0.92501125669321 0.36496152899108 32.065 > 29 32 S 0.67501125669321 0.92501125669321 0.36496152899108 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 0.07498874330679 0.32498874330679 0.86496152899108 32.065 > 1 42 S 0.57498874330679 0.32498874330679 0.86496152899108 32.065 > 1 43 S 0.07498874330679 0.82498874330679 0.86496152899108 32.065 > 1 44 S 0.57498874330679 0.82498874330679 0.86496152899108 32.065 > 1 45 S 0.32498874330679 0.07498874330679 0.63503847100892 32.065 > 5 46 S 0.82498874330679 0.07498874330679 0.63503847100892 32.065 > 5 47 S 0.32498874330679 0.57498874330679 0.63503847100892 32.065 > 5 48 S 0.82498874330679 0.57498874330679 0.63503847100892 32.065 > 5 49 S 0.17501125669321 0.42501125669321 0.63503847100892 32.065 > 9 50 S 0.67501125669321 0.42501125669321 0.63503847100892 32.065 > 9 51 S 0.17501125669321 0.92501125669321 0.63503847100892 32.065 > 9 52 S 0.67501125669321 0.92501125669321 0.63503847100892 32.065 > 9 53 S 0.42501125669321 0.32498874330679 0.63503847100892 32.065 > 13 54 S 0.92501125669321 0.32498874330679 0.63503847100892 32.065 > 13 55 S 0.42501125669321 0.82498874330679 0.63503847100892 32.065 > 13 56 S 0.92501125669321 0.82498874330679 0.63503847100892 32.065 > 13 57 S 0.07498874330679 0.17501125669321 0.63503847100892 32.065 > 17 58 S 0.57498874330679 0.17501125669321 0.63503847100892 32.065 > 17 59 S 0.07498874330679 0.67501125669321 0.63503847100892 32.065 > 17 60 S 0.57498874330679 0.67501125669321 0.63503847100892 32.065 > 17 61 S 0.32498874330679 0.42501125669321 0.86496152899108 32.065 > 21 62 S 0.82498874330679 0.42501125669321 0.86496152899108 32.065 > 21 63 S 0.32498874330679 0.92501125669321 0.86496152899108 32.065 > 21 64 S 0.82498874330679 0.92501125669321 0.86496152899108 32.065 > 21 65 S 0.17501125669321 0.07498874330679 0.86496152899108 32.065 > 25 66 S 0.67501125669321 0.07498874330679 0.86496152899108 32.065 > 25 67 S 0.17501125669321 0.57498874330679 0.86496152899108 32.065 > 25 68 S 0.67501125669321 0.57498874330679 0.86496152899108 32.065 > 25 69 S 0.42501125669321 0.17501125669321 0.86496152899108 32.065 > 29 70 S 0.92501125669321 0.17501125669321 0.86496152899108 32.065 > 29 71 S 0.42501125669321 0.67501125669321 0.86496152899108 32.065 > 29 72 S 0.92501125669321 0.67501125669321 0.86496152899108 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 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 Pr 0.08048295252439 0.16951704747561 0.00000000000000 140.908 > 113 114 Pr 0.58048295252439 0.16951704747561 0.00000000000000 140.908 > 113 115 Pr 0.08048295252439 0.66951704747561 0.00000000000000 140.908 > 113 116 Pr 0.58048295252439 0.66951704747561 0.00000000000000 140.908 > 113 117 Pr 0.16951704747561 0.41951704747561 0.00000000000000 140.908 > 117 118 Pr 0.66951704747561 0.41951704747561 0.00000000000000 140.908 > 117 119 Pr 0.16951704747561 0.91951704747561 0.00000000000000 140.908 > 117 120 Pr 0.66951704747561 0.91951704747561 0.00000000000000 140.908 > 117 121 Pr 0.33048295252439 0.08048295252439 0.00000000000000 140.908 > 121 122 Pr 0.83048295252439 0.08048295252439 0.00000000000000 140.908 > 121 123 Pr 0.33048295252439 0.58048295252439 0.00000000000000 140.908 > 121 124 Pr 0.83048295252439 0.58048295252439 0.00000000000000 140.908 > 121 125 Pr 0.41951704747561 0.33048295252439 0.00000000000000 140.908 > 125 126 Pr 0.91951704747561 0.33048295252439 0.00000000000000 140.908 > 125 127 Pr 0.41951704747561 0.83048295252439 0.00000000000000 140.908 > 125 128 Pr 0.91951704747561 0.83048295252439 0.00000000000000 140.908 > 125 129 Pr 0.33048295252439 0.41951704747561 0.50000000000000 140.908 > 113 130 Pr 0.83048295252439 0.41951704747561 0.50000000000000 140.908 > 113 131 Pr 0.33048295252439 0.91951704747561 0.50000000000000 140.908 > 113 132 Pr 0.83048295252439 0.91951704747561 0.50000000000000 140.908 > 113 133 Pr 0.41951704747561 0.16951704747561 0.50000000000000 140.908 > 117 134 Pr 0.91951704747561 0.16951704747561 0.50000000000000 140.908 > 117 135 Pr 0.41951704747561 0.66951704747561 0.50000000000000 140.908 > 117 136 Pr 0.91951704747561 0.66951704747561 0.50000000000000 140.908 > 117 137 Pr 0.08048295252439 0.33048295252439 0.50000000000000 140.908 > 121 138 Pr 0.58048295252439 0.33048295252439 0.50000000000000 140.908 > 121 139 Pr 0.08048295252439 0.83048295252439 0.50000000000000 140.908 > 121 140 Pr 0.58048295252439 0.83048295252439 0.50000000000000 140.908 > 121 141 Pr 0.16951704747561 0.08048295252439 0.50000000000000 140.908 > 125 142 Pr 0.66951704747561 0.08048295252439 0.50000000000000 140.908 > 125 143 Pr 0.16951704747561 0.58048295252439 0.50000000000000 140.908 > 125 144 Pr 0.66951704747561 0.58048295252439 0.50000000000000 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5557211 0.0000000 0.0000000 0.0000000 7.5557211 0.0000000 0.0000000 0.0000000 7.2091066 -------------------------- Born effective charges -------------------------- 1 S -2.4488828 -0.2916720 -0.2634157 -0.2916720 -2.4488828 -0.2634157 -0.2180049 -0.2180049 -2.8091145 2 S -2.4488828 -0.2916720 0.2634157 -0.2916720 -2.4488828 0.2634157 0.2180049 0.2180049 -2.8091145 3 S -2.4488828 -0.2916720 -0.2634157 -0.2916720 -2.4488828 -0.2634157 -0.2180049 -0.2180049 -2.8091145 4 S -2.4488828 0.2916720 -0.2634157 0.2916720 -2.4488828 0.2634157 -0.2180049 0.2180049 -2.8091145 5 S -2.4488828 0.2916720 0.2634157 0.2916720 -2.4488828 -0.2634157 0.2180049 -0.2180049 -2.8091145 6 S -2.4488828 0.2916720 -0.2634157 0.2916720 -2.4488828 0.2634157 -0.2180049 0.2180049 -2.8091145 7 S -2.4488828 0.2916720 0.2634157 0.2916720 -2.4488828 -0.2634157 0.2180049 -0.2180049 -2.8091145 8 S -2.4488828 -0.2916720 0.2634157 -0.2916720 -2.4488828 0.2634157 0.2180049 0.2180049 -2.8091145 9 S -3.2734419 -0.2773189 0.0000000 0.2773189 -3.2734419 0.0000000 0.0000000 0.0000000 -1.7361874 10 S -3.2734419 0.2773189 0.0000000 -0.2773189 -3.2734419 0.0000000 0.0000000 0.0000000 -1.7361874 11 Zn 1.5712959 0.0000000 0.0000000 0.0000000 1.5712959 0.0000000 0.0000000 0.0000000 3.0578637 12 Zn 1.5712959 0.0000000 0.0000000 0.0000000 1.5712959 0.0000000 0.0000000 0.0000000 3.0578637 13 Ba 2.6767877 0.0000000 0.0000000 0.0000000 2.6767877 0.0000000 0.0000000 0.0000000 3.4219227 14 Ba 2.6767877 0.0000000 0.0000000 0.0000000 2.6767877 0.0000000 0.0000000 0.0000000 3.4219227 15 Pr 4.4104447 -0.2710914 0.0000000 -0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 16 Pr 4.4104447 0.2710914 0.0000000 0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 17 Pr 4.4104447 0.2710914 0.0000000 0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 18 Pr 4.4104447 -0.2710914 0.0000000 -0.2710914 4.4104447 0.0000000 0.0000000 0.0000000 3.2464296 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... 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: 0.56, Number of G-points: 291, Lambda: 0.16 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.909 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 7.430 ( 0.000 0.000 0.000) 0.000 7.430 ( 0.000 0.000 0.000) 0.000 9.751 ( 0.000 0.000 0.000) 0.000 9.751 ( 0.000 0.000 0.000) 0.000 10.536 ( 0.000 0.000 0.000) 0.000 10.536 ( 0.000 0.000 0.000) 0.000 11.066 ( 0.000 0.000 0.000) 0.000 11.091 ( 0.000 0.000 0.000) 0.000 11.417 ( 0.000 0.000 0.000) 0.000 11.534 ( 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.000 -4.714 -4.579) 6.572 1.528 ( -0.000 4.714 4.579) 6.572 1.785 ( 0.000 -4.035 -7.731) 8.721 1.785 ( -0.000 4.035 7.731) 8.721 2.069 ( 0.000 -1.853 -3.053) 3.571 2.069 ( -0.000 1.853 3.053) 3.571 2.368 ( 0.000 1.192 -6.591) 6.698 2.368 ( -0.000 -1.192 6.591) 6.698 2.394 ( 0.000 0.041 -3.479) 3.480 2.394 ( -0.000 -0.041 3.479) 3.480 2.446 ( 0.000 3.483 -3.026) 4.614 2.446 ( -0.000 -3.483 3.026) 4.614 2.749 ( 0.000 -3.415 -0.445) 3.444 2.749 ( -0.000 3.415 0.445) 3.444 2.925 ( 0.000 -18.916 -4.039) 19.343 2.925 ( -0.000 18.916 4.039) 19.343 3.338 ( -0.000 -6.304 2.352) 6.729 3.338 ( 0.000 6.304 -2.352) 6.729 3.412 ( 0.000 6.195 -9.527) 11.364 3.412 ( -0.000 -6.195 9.527) 11.364 3.611 ( 0.000 -6.049 -0.613) 6.080 3.611 ( -0.000 6.049 0.613) 6.080 3.893 ( 0.000 0.151 -5.769) 5.771 3.893 ( -0.000 -0.151 5.769) 5.771 4.256 ( 0.000 -7.671 -0.461) 7.685 4.256 ( -0.000 7.671 0.461) 7.685 4.357 ( 0.000 2.284 -3.517) 4.193 4.357 ( -0.000 -2.284 3.517) 4.193 4.447 ( 0.000 0.253 -0.554) 0.609 4.447 ( -0.000 -0.253 0.554) 0.609 4.903 ( 0.000 -6.671 -7.052) 9.707 4.903 ( -0.000 6.671 7.052) 9.707 4.926 ( 0.000 -4.913 0.443) 4.933 4.926 ( -0.000 4.913 -0.443) 4.933 5.301 ( 0.000 -3.219 -3.119) 4.482 5.301 ( -0.000 3.219 3.119) 4.482 5.397 ( 0.000 -6.856 -2.715) 7.374 5.397 ( -0.000 6.856 2.715) 7.374 5.945 ( 0.000 -0.333 -3.847) 3.861 5.945 ( -0.000 0.333 3.847) 3.861 6.206 ( -0.000 -6.882 1.799) 7.114 6.206 ( 0.000 6.882 -1.799) 7.114 7.085 ( 0.000 -9.451 0.719) 9.478 7.085 ( -0.000 9.451 -0.719) 9.478 7.401 ( 0.000 2.834 -6.843) 7.406 7.401 ( -0.000 -2.834 6.843) 7.406 9.713 ( -0.000 -0.184 0.057) 0.193 9.713 ( 0.000 0.184 -0.057) 0.193 10.682 ( 0.000 -1.344 -1.129) 1.755 10.682 ( -0.000 1.344 1.129) 1.755 11.216 ( -0.000 -8.509 5.197) 9.970 11.216 ( 0.000 8.509 -5.197) 9.970 11.517 ( -0.000 -1.385 0.844) 1.621 11.517 ( 0.000 1.385 -0.844) 1.621 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 4.349 -14.014 -9.601) 17.535 1.408 ( 2.355 -11.162 -10.204) 15.305 1.771 ( -1.282 5.737 0.684) 5.918 1.933 ( 2.759 4.179 1.507) 5.230 2.035 ( -0.460 -0.311 -3.789) 3.830 2.072 ( -3.583 -3.837 0.062) 5.250 2.139 ( -1.252 1.445 1.173) 2.243 2.275 ( -3.816 -1.627 -0.359) 4.164 2.357 ( -2.668 0.452 -3.488) 4.415 2.416 ( -0.060 4.180 1.891) 4.588 2.511 ( 0.138 0.352 0.254) 0.456 2.556 ( 3.759 -3.904 -1.612) 5.654 2.625 ( 8.333 -11.893 -4.710) 15.267 2.713 ( -3.449 1.443 0.915) 3.849 2.866 ( 2.257 2.012 -2.978) 4.244 3.059 ( 1.785 -10.536 9.077) 14.021 3.248 ( 3.086 -4.467 3.467) 6.442 3.433 ( -0.191 5.699 0.949) 5.781 3.508 ( 0.119 1.131 -2.405) 2.660 3.518 ( -0.912 4.442 -1.555) 4.793 3.611 ( 4.261 6.272 -1.241) 7.683 3.784 ( -0.231 11.352 -2.086) 11.545 3.813 ( -5.652 1.807 -4.020) 7.168 3.959 ( 0.701 3.350 -2.745) 4.387 4.101 ( -4.651 -4.233 -3.008) 6.971 4.182 ( -4.877 -4.945 -1.069) 7.027 4.290 ( -3.879 -3.613 -1.798) 5.598 4.408 ( 0.933 3.487 6.257) 7.224 4.480 ( 1.807 5.403 -1.092) 5.801 4.593 ( 1.439 5.173 6.456) 8.397 4.636 ( -2.733 -5.121 -2.019) 6.145 4.819 ( 6.584 -9.402 6.413) 13.148 4.952 ( -4.272 1.581 -1.824) 4.907 5.028 ( -0.275 -1.974 -1.471) 2.477 5.252 ( -0.468 -1.059 3.068) 3.279 5.346 ( -0.233 1.071 2.777) 2.985 5.399 ( 1.491 4.491 1.216) 4.886 5.512 ( -0.817 3.301 -1.256) 3.625 5.913 ( -0.669 -1.238 -5.936) 6.100 6.023 ( 2.205 2.777 3.626) 5.072 6.079 ( 0.834 -4.660 0.614) 4.773 6.336 ( -1.074 5.828 -2.295) 6.355 6.816 ( -0.780 -11.050 0.133) 11.078 7.217 ( -0.366 5.384 0.548) 5.424 7.343 ( 1.784 -5.598 6.812) 8.996 7.509 ( 3.346 1.213 -0.417) 3.584 9.711 ( -0.554 0.638 0.089) 0.850 9.715 ( -0.715 0.658 0.183) 0.989 10.564 ( -3.506 -2.981 0.491) 4.628 10.681 ( -0.841 0.520 1.335) 1.662 11.080 ( 0.988 -4.196 4.359) 6.131 11.341 ( -5.516 8.040 -4.476) 10.729 11.513 ( 1.729 -1.582 1.378) 2.719 11.616 ( 2.451 2.778 -4.654) 5.948 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 16.403 16.403 0.000) 23.198 0.782 ( 17.353 17.353 0.000) 24.541 1.376 ( 28.775 28.775 0.000) 40.693 1.913 ( 0.187 0.187 0.000) 0.265 1.925 ( -3.591 -3.591 0.000) 5.079 1.990 ( -0.755 -0.755 0.000) 1.068 2.124 ( -1.808 -1.808 0.000) 2.557 2.249 ( -0.488 -0.488 0.000) 0.690 2.257 ( -0.004 -0.004 0.000) 0.005 2.359 ( 5.013 5.013 0.000) 7.090 2.409 ( 8.780 8.780 0.000) 12.416 2.497 ( -1.266 -1.266 0.000) 1.790 2.628 ( 0.266 0.266 0.000) 0.376 2.777 ( -1.365 -1.365 0.000) 1.930 2.841 ( -2.634 -2.634 0.000) 3.725 3.158 ( 4.393 4.393 0.000) 6.213 3.379 ( -6.019 -6.019 0.000) 8.512 3.431 ( -4.740 -4.740 0.000) 6.703 3.562 ( 1.050 1.050 0.000) 1.485 3.641 ( -8.231 -8.231 0.000) 11.641 3.649 ( 9.231 9.231 0.000) 13.055 3.756 ( -2.817 -2.817 0.000) 3.984 3.759 ( -2.933 -2.933 0.000) 4.148 4.019 ( -8.333 -8.333 0.000) 11.784 4.024 ( -4.723 -4.723 0.000) 6.679 4.154 ( 3.171 3.171 0.000) 4.485 4.307 ( -7.256 -7.256 0.000) 10.262 4.470 ( 1.292 1.292 0.000) 1.827 4.558 ( -1.231 -1.231 0.000) 1.741 4.599 ( -5.490 -5.490 0.000) 7.765 4.670 ( 2.112 2.112 0.000) 2.986 4.946 ( 4.771 4.771 0.000) 6.747 4.987 ( 4.240 4.240 0.000) 5.997 5.042 ( -0.403 -0.403 0.000) 0.570 5.080 ( 8.022 8.022 0.000) 11.345 5.330 ( 5.159 5.159 0.000) 7.296 5.504 ( -4.377 -4.377 0.000) 6.190 5.593 ( 0.465 0.465 0.000) 0.658 5.686 ( -5.236 -5.236 0.000) 7.405 6.098 ( 2.405 2.405 0.000) 3.402 6.159 ( -2.326 -2.326 0.000) 3.290 6.377 ( -2.810 -2.810 0.000) 3.974 6.607 ( 5.869 5.869 0.000) 8.300 7.339 ( -4.252 -4.252 0.000) 6.013 7.345 ( 1.786 1.786 0.000) 2.525 7.776 ( 0.099 0.099 0.000) 0.140 9.729 ( -0.905 -0.905 0.000) 1.279 9.736 ( -0.652 -0.652 0.000) 0.922 10.538 ( -0.067 -0.067 0.000) 0.095 10.932 ( -5.667 -5.667 0.000) 8.014 11.074 ( -0.685 -0.685 0.000) 0.969 11.116 ( 2.066 2.066 0.000) 2.922 11.459 ( 0.928 0.928 0.000) 1.313 11.586 ( 2.693 2.693 0.000) 3.809 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 14.257 14.257 0.000) 20.162 1.431 ( 12.529 12.529 0.000) 17.719 1.768 ( -2.926 -2.926 0.000) 4.138 1.922 ( 0.160 0.160 0.000) 0.227 1.952 ( -1.085 -1.085 0.000) 1.534 2.061 ( -1.190 -1.190 0.000) 1.682 2.090 ( 2.666 2.666 0.000) 3.771 2.196 ( -2.211 -2.211 0.000) 3.126 2.261 ( 0.201 0.201 0.000) 0.284 2.395 ( -8.051 -8.051 0.000) 11.386 2.412 ( -2.308 -2.308 0.000) 3.264 2.518 ( -0.836 -0.836 0.000) 1.182 2.639 ( -5.726 -5.726 0.000) 8.098 2.965 ( 18.445 18.445 0.000) 26.085 2.987 ( 12.256 12.256 0.000) 17.333 3.205 ( -4.958 -4.958 0.000) 7.011 3.300 ( 2.076 2.076 0.000) 2.937 3.351 ( -3.232 -3.232 0.000) 4.570 3.483 ( 5.352 5.352 0.000) 7.569 3.602 ( -4.217 -4.217 0.000) 5.963 3.609 ( 1.056 1.056 0.000) 1.493 3.632 ( -8.540 -8.540 0.000) 12.077 3.667 ( 0.502 0.502 0.000) 0.710 3.838 ( -3.680 -3.680 0.000) 5.205 3.990 ( -6.041 -6.041 0.000) 8.543 4.125 ( 10.611 10.611 0.000) 15.006 4.254 ( 1.820 1.820 0.000) 2.573 4.318 ( -6.100 -6.100 0.000) 8.626 4.519 ( 0.105 0.105 0.000) 0.149 4.539 ( 1.198 1.198 0.000) 1.695 4.801 ( 1.506 1.506 0.000) 2.130 4.978 ( -5.977 -5.977 0.000) 8.453 4.988 ( -2.346 -2.346 0.000) 3.318 5.148 ( 2.638 2.638 0.000) 3.731 5.304 ( -3.222 -3.222 0.000) 4.557 5.373 ( 5.359 5.359 0.000) 7.579 5.376 ( -3.845 -3.845 0.000) 5.438 5.493 ( 2.116 2.116 0.000) 2.992 5.638 ( -0.877 -0.877 0.000) 1.241 6.049 ( -2.426 -2.426 0.000) 3.430 6.123 ( -2.018 -2.018 0.000) 2.854 6.387 ( 3.545 3.545 0.000) 5.013 6.843 ( 4.294 4.294 0.000) 6.073 7.100 ( -6.050 -6.050 0.000) 8.556 7.409 ( 0.968 0.968 0.000) 1.369 7.762 ( -0.532 -0.532 0.000) 0.752 9.690 ( -0.781 -0.781 0.000) 1.105 9.705 ( -0.661 -0.661 0.000) 0.934 10.523 ( -0.564 -0.564 0.000) 0.797 10.659 ( -6.104 -6.104 0.000) 8.633 11.042 ( -0.677 -0.677 0.000) 0.957 11.210 ( 1.914 1.914 0.000) 2.707 11.476 ( 0.043 0.043 0.000) 0.061 11.724 ( 2.989 2.989 0.000) 4.227 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.363 ( -0.000 -0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.470 ( -0.000 -0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 7.426 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 9.690 ( 0.000 0.000 0.000) 0.000 10.507 ( 0.000 0.000 0.000) 0.000 10.510 ( 0.000 0.000 0.000) 0.000 11.026 ( 0.000 0.000 0.000) 0.000 11.254 ( 0.000 0.000 0.000) 0.000 11.475 ( 0.000 0.000 0.000) 0.000 11.794 ( 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -18.371 -16.159) 24.467 0.759 ( 0.000 -20.945 -15.524) 26.071 1.256 ( 0.000 -28.690 -28.077) 40.143 1.901 ( -0.000 1.350 0.528) 1.450 1.990 ( 0.000 3.152 -3.483) 4.698 2.050 ( 0.000 -1.268 -2.789) 3.064 2.157 ( -0.000 -1.031 2.722) 2.911 2.190 ( -0.000 -4.079 4.788) 6.290 2.296 ( 0.000 -1.080 -1.525) 1.868 2.315 ( 0.000 -2.878 -1.657) 3.321 2.374 ( 0.000 6.812 -8.595) 10.967 2.515 ( 0.000 -0.036 -0.179) 0.183 2.621 ( -0.000 1.670 1.239) 2.079 2.782 ( -0.000 1.544 0.512) 1.627 2.854 ( 0.000 -4.421 -0.071) 4.422 2.993 ( -0.000 -9.426 11.731) 15.049 3.476 ( -0.000 6.358 1.791) 6.606 3.530 ( -0.000 1.780 1.964) 2.651 3.569 ( -0.000 6.232 -0.392) 6.244 3.581 ( 0.000 -2.423 -3.400) 4.175 3.612 ( 0.000 7.993 -4.014) 8.944 3.764 ( -0.000 10.328 -0.890) 10.367 3.873 ( 0.000 1.679 -1.344) 2.151 4.048 ( -0.000 -1.421 2.215) 2.631 4.166 ( 0.000 8.479 -3.456) 9.156 4.190 ( 0.000 -4.851 -0.690) 4.900 4.431 ( -0.000 -0.095 4.444) 4.445 4.479 ( -0.000 -9.478 10.470) 14.123 4.497 ( 0.000 3.203 -6.818) 7.533 4.537 ( -0.000 -0.112 1.300) 1.305 4.633 ( -0.000 -6.683 5.763) 8.825 4.754 ( -0.000 1.868 6.685) 6.942 4.855 ( -0.000 -10.081 5.849) 11.655 5.000 ( 0.000 2.110 -5.635) 6.017 5.158 ( 0.000 1.112 -10.784) 10.841 5.340 ( 0.000 -8.536 -6.369) 10.651 5.485 ( -0.000 3.397 6.639) 7.457 5.688 ( -0.000 6.223 6.790) 9.210 5.873 ( 0.000 11.744 -17.255) 20.873 6.010 ( -0.000 2.337 0.016) 2.337 6.140 ( -0.000 1.544 5.089) 5.318 6.415 ( -0.000 3.821 -0.791) 3.902 6.594 ( 0.000 -10.942 0.331) 10.947 7.197 ( -0.000 -8.293 10.982) 13.762 7.432 ( 0.000 0.842 -1.192) 1.459 7.510 ( -0.000 -4.440 10.386) 11.295 9.739 ( -0.000 0.853 0.191) 0.874 9.742 ( -0.000 0.675 0.123) 0.687 10.565 ( 0.000 -2.702 0.348) 2.724 10.677 ( -0.000 -7.385 9.156) 11.764 11.059 ( -0.000 -2.657 3.399) 4.314 11.448 ( 0.000 -1.543 -0.822) 1.749 11.542 ( 0.000 1.008 -1.912) 2.162 11.572 ( 0.000 19.567 -17.375) 26.168 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.000 17.300 8.897) 19.454 1.220 ( -0.000 20.631 8.173) 22.191 1.816 ( 0.000 -6.013 -0.531) 6.037 1.840 ( -0.000 18.720 4.349) 19.218 1.963 ( -0.000 0.701 3.693) 3.759 2.070 ( -0.000 1.031 3.157) 3.321 2.208 ( -0.000 4.250 0.481) 4.277 2.303 ( -0.000 0.188 4.910) 4.914 2.305 ( 0.000 6.466 -4.236) 7.731 2.371 ( -0.000 5.920 2.743) 6.525 2.397 ( 0.000 4.000 -1.005) 4.125 2.524 ( -0.000 2.195 1.424) 2.616 2.583 ( 0.000 -1.923 -3.877) 4.327 2.730 ( -0.000 -2.655 1.116) 2.880 2.898 ( 0.000 -2.989 -0.122) 2.992 3.223 ( 0.000 6.474 -8.972) 11.064 3.316 ( 0.000 -2.805 -3.918) 4.819 3.356 ( -0.000 -6.156 2.603) 6.684 3.405 ( -0.000 -6.838 4.866) 8.393 3.516 ( 0.000 -10.847 1.648) 10.971 3.578 ( 0.000 0.063 -0.496) 0.500 3.724 ( -0.000 1.121 2.092) 2.373 3.805 ( -0.000 -2.873 3.559) 4.574 3.944 ( 0.000 -2.457 -1.082) 2.685 4.091 ( -0.000 0.170 1.311) 1.322 4.286 ( -0.000 2.748 0.967) 2.913 4.426 ( 0.000 -3.031 -0.617) 3.093 4.439 ( 0.000 1.226 -1.922) 2.280 4.526 ( -0.000 -3.628 1.628) 3.977 4.541 ( 0.000 -2.193 -8.199) 8.487 4.678 ( -0.000 -1.470 4.281) 4.526 4.801 ( -0.000 7.584 -1.613) 7.754 5.005 ( 0.000 0.763 -3.010) 3.105 5.075 ( 0.000 6.186 -9.094) 10.998 5.151 ( -0.000 3.320 10.186) 10.713 5.361 ( 0.000 -6.611 -4.320) 7.897 5.461 ( -0.000 1.668 2.005) 2.608 5.524 ( 0.000 -8.363 -3.541) 9.082 5.806 ( -0.000 1.341 9.788) 9.880 5.983 ( 0.000 -0.217 -0.409) 0.463 6.134 ( 0.000 2.160 -3.040) 3.729 6.312 ( 0.000 -5.459 0.760) 5.512 6.854 ( -0.000 12.585 -0.461) 12.593 7.218 ( 0.000 -3.564 -0.733) 3.638 7.393 ( -0.000 -3.125 2.185) 3.813 7.542 ( 0.000 -0.643 -10.063) 10.083 9.720 ( 0.000 -0.722 -0.085) 0.727 9.724 ( 0.000 -0.861 0.009) 0.861 10.633 ( -0.000 3.127 -0.437) 3.157 10.758 ( 0.000 0.516 -7.131) 7.149 11.140 ( 0.000 4.910 -2.624) 5.567 11.262 ( -0.000 -10.427 13.428) 17.001 11.496 ( 0.000 2.433 -1.341) 2.778 11.520 ( -0.000 -0.798 1.177) 1.422 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 5.333 9.682 2.825) 11.409 1.608 ( 2.529 12.273 1.864) 12.669 1.697 ( 0.422 -2.605 -1.413) 2.993 1.909 ( -1.621 -5.440 -7.806) 9.652 1.995 ( -0.544 2.456 3.952) 4.684 2.119 ( 0.303 -0.155 -1.966) 1.995 2.167 ( -6.261 -0.618 3.540) 7.219 2.215 ( -8.209 -1.368 3.205) 8.918 2.294 ( -2.182 0.045 2.123) 3.045 2.391 ( -4.593 2.043 -3.783) 6.291 2.509 ( 1.639 1.908 1.502) 2.930 2.564 ( -0.114 -1.626 0.349) 1.667 2.677 ( -5.810 -1.003 0.373) 5.908 2.802 ( 6.368 3.696 -6.151) 9.595 3.014 ( 10.532 7.786 2.712) 13.376 3.114 ( 5.474 -12.053 -0.440) 13.245 3.271 ( 5.828 -1.156 6.687) 8.946 3.336 ( 5.148 -6.357 2.423) 8.532 3.461 ( 4.645 6.728 -4.007) 9.105 3.531 ( -4.996 8.212 0.524) 9.627 3.559 ( -2.246 -2.552 -0.804) 3.494 3.586 ( 0.403 -0.056 -2.936) 2.964 3.758 ( -4.324 3.231 3.725) 6.558 3.938 ( -6.966 0.507 -4.422) 8.267 4.223 ( -0.583 7.814 0.619) 7.860 4.284 ( -3.437 3.261 2.337) 5.283 4.310 ( -5.224 -2.650 -1.607) 6.074 4.339 ( 0.518 -3.866 -0.030) 3.901 4.358 ( -0.452 0.748 2.428) 2.581 4.568 ( 7.103 -6.262 -5.254) 10.829 4.687 ( -2.438 0.800 5.247) 5.841 4.841 ( -0.568 -5.337 0.660) 5.408 5.002 ( -4.916 0.041 -5.297) 7.227 5.124 ( 4.947 -3.369 -3.673) 7.022 5.265 ( 0.938 -1.134 1.497) 2.099 5.327 ( -1.369 6.183 2.636) 6.860 5.379 ( 0.333 -1.104 -0.685) 1.341 5.399 ( -0.414 -5.920 0.039) 5.935 5.852 ( -0.444 3.976 5.974) 7.190 6.032 ( 2.433 -1.910 -2.677) 4.091 6.209 ( -3.243 7.063 -0.615) 7.796 6.219 ( 3.551 -4.570 -0.894) 5.856 7.033 ( -3.048 -9.197 0.459) 9.700 7.056 ( -3.332 9.699 -0.536) 10.269 7.346 ( 4.030 -4.922 4.275) 7.665 7.577 ( 4.244 -1.578 -5.662) 7.250 9.701 ( -0.766 -0.084 0.231) 0.805 9.708 ( -0.508 -0.126 -0.055) 0.526 10.628 ( -3.751 -0.884 0.109) 3.855 10.666 ( -4.681 -0.925 -2.048) 5.192 11.078 ( -0.706 -4.242 6.215) 7.558 11.247 ( -1.169 5.212 -1.702) 5.606 11.492 ( 0.086 -0.335 2.244) 2.270 11.647 ( 4.831 2.604 -3.973) 6.775 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 19.406 5.725 -6.631) 21.292 1.240 ( 15.730 6.914 -7.237) 18.644 1.790 ( -4.773 -0.977 1.510) 5.101 1.937 ( 5.171 2.976 -1.017) 6.052 1.973 ( 1.342 1.328 -3.220) 3.733 2.079 ( 1.534 -4.190 1.410) 4.679 2.086 ( 4.054 0.382 -5.693) 7.000 2.262 ( 1.271 -3.470 -1.202) 3.886 2.287 ( 0.219 -1.173 -2.770) 3.016 2.439 ( -2.167 1.306 0.800) 2.654 2.515 ( -0.978 1.614 -0.264) 1.906 2.538 ( 7.623 1.523 -0.674) 7.803 2.610 ( 5.466 7.486 3.629) 9.954 2.730 ( -0.773 -1.487 0.660) 1.801 2.818 ( -0.047 0.046 -2.860) 2.861 3.222 ( 8.735 -0.427 7.764) 11.695 3.316 ( 1.522 1.345 2.191) 2.987 3.378 ( -4.076 -0.087 -4.517) 6.085 3.459 ( -8.089 -3.535 -1.269) 8.919 3.514 ( -8.838 6.840 -0.710) 11.198 3.590 ( -1.613 2.112 -0.552) 2.714 3.737 ( -2.092 -2.452 -2.273) 3.944 3.767 ( -8.686 -2.680 -1.210) 9.171 3.941 ( 4.653 1.930 0.297) 5.046 4.049 ( 1.512 -7.677 -2.338) 8.167 4.169 ( 3.511 -5.227 -0.287) 6.303 4.270 ( 2.171 -6.506 -0.485) 6.876 4.462 ( -5.281 -1.725 -0.849) 5.620 4.477 ( -5.579 0.527 1.574) 5.821 4.576 ( 4.138 -2.490 -3.928) 6.225 4.741 ( -5.193 6.552 6.113) 10.357 4.829 ( 5.054 1.987 0.476) 5.452 4.995 ( 1.940 -1.423 4.644) 5.230 5.104 ( 7.760 1.604 6.771) 10.423 5.258 ( -3.829 5.658 -4.715) 8.301 5.336 ( -4.395 -0.822 1.793) 4.817 5.432 ( 0.136 -2.320 -1.768) 2.921 5.502 ( -4.882 -1.643 1.744) 5.438 5.776 ( 2.789 -1.506 -8.110) 8.708 6.077 ( -2.057 4.588 1.948) 5.392 6.105 ( 1.693 -2.127 1.752) 3.234 6.311 ( -3.961 0.870 -0.578) 4.096 6.818 ( 11.578 -1.448 0.090) 11.669 7.212 ( -7.133 -2.896 -0.467) 7.713 7.387 ( 0.950 1.624 -1.013) 2.136 7.618 ( -1.495 4.598 9.403) 10.573 9.710 ( -0.763 -0.802 -0.105) 1.113 9.718 ( -0.752 -0.558 0.126) 0.945 10.574 ( 3.133 -3.904 0.561) 5.037 10.732 ( -2.543 -2.865 4.256) 5.726 11.139 ( 2.475 -0.410 0.763) 2.622 11.201 ( -5.209 -3.159 -8.503) 10.460 11.498 ( 0.413 1.147 -2.614) 2.884 11.604 ( 1.053 4.526 2.471) 5.263 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 1.872 -1.872 -4.662) 5.361 1.643 ( 7.097 -7.097 -4.593) 11.037 1.757 ( -0.707 0.707 -0.708) 1.224 1.947 ( -1.072 1.072 -0.708) 1.674 2.013 ( -2.130 2.130 5.349) 6.138 2.054 ( 0.025 -0.025 1.478) 1.479 2.065 ( -0.295 0.295 -2.488) 2.522 2.186 ( -8.186 8.186 3.934) 12.227 2.243 ( -0.307 0.307 -1.924) 1.972 2.388 ( -5.122 5.122 -5.191) 8.912 2.461 ( -1.799 1.799 0.285) 2.560 2.568 ( -6.072 6.072 1.062) 8.653 2.608 ( -0.513 0.513 7.086) 7.123 2.881 ( 9.766 -9.766 -8.694) 16.320 3.007 ( 5.743 -5.743 5.011) 9.544 3.136 ( 8.816 -8.816 -2.258) 12.670 3.324 ( 6.344 -6.344 2.344) 9.273 3.382 ( -0.249 0.249 1.066) 1.123 3.473 ( -1.653 1.653 0.778) 2.464 3.555 ( -0.611 0.611 0.737) 1.136 3.617 ( -2.949 2.949 0.716) 4.232 3.689 ( -7.547 7.547 -5.518) 12.015 3.869 ( -7.119 7.119 -1.205) 10.140 3.944 ( -1.713 1.713 -1.514) 2.857 4.108 ( 0.233 -0.233 -5.151) 5.162 4.251 ( 1.922 -1.922 9.033) 9.433 4.252 ( -8.998 8.998 -2.583) 12.984 4.256 ( 4.604 -4.604 1.657) 6.719 4.539 ( -0.889 0.889 -0.612) 1.398 4.546 ( 6.515 -6.515 -4.042) 10.061 4.666 ( -1.281 1.281 -2.502) 3.089 4.741 ( -0.620 0.620 5.235) 5.307 4.883 ( -0.785 0.785 1.827) 2.138 5.141 ( 6.026 -6.026 -3.480) 9.206 5.247 ( 0.906 -0.906 1.885) 2.280 5.307 ( 2.915 -2.915 -0.092) 4.123 5.370 ( -0.262 0.262 -0.516) 0.636 5.416 ( -5.615 5.615 3.531) 8.691 5.908 ( -3.697 3.697 5.894) 7.878 6.014 ( 0.845 -0.845 -3.478) 3.678 6.228 ( 7.271 -7.271 -3.974) 11.023 6.264 ( -6.840 6.840 1.384) 9.771 6.858 ( 4.030 -4.030 -0.276) 5.706 7.137 ( -6.822 6.822 -0.847) 9.685 7.325 ( 6.847 -6.847 5.582) 11.177 7.616 ( 2.633 -2.633 -3.500) 5.111 9.691 ( -0.638 0.638 0.406) 0.989 9.700 ( -0.500 0.500 -0.050) 0.708 10.516 ( -0.277 0.277 0.033) 0.393 10.633 ( -3.540 3.540 -0.692) 5.053 11.030 ( 1.788 -1.788 4.127) 4.840 11.293 ( -3.555 3.555 -1.935) 5.387 11.490 ( 0.628 -0.628 2.937) 3.068 11.739 ( 0.252 -0.252 -4.423) 4.438 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 3.052 5.124 -0.699) 6.005 1.705 ( 0.480 1.999 2.071) 2.918 1.720 ( 10.136 6.138 -3.235) 12.284 1.909 ( -6.498 2.434 5.730) 8.999 1.977 ( 1.495 -1.367 -3.946) 4.435 2.035 ( 4.984 -5.592 -3.972) 8.479 2.083 ( -3.220 -3.665 -2.683) 5.567 2.122 ( -3.854 -1.082 1.603) 4.312 2.244 ( 0.923 -2.215 2.139) 3.215 2.292 ( 1.252 -4.373 4.936) 6.712 2.441 ( 3.127 -6.161 -1.613) 7.095 2.506 ( -3.890 -6.125 1.119) 7.342 2.600 ( 0.832 0.966 -8.124) 8.223 2.990 ( 0.287 9.096 11.487) 14.655 3.128 ( -4.273 0.961 -3.937) 5.889 3.256 ( -2.114 5.864 0.876) 6.295 3.380 ( 2.196 2.816 -2.646) 4.444 3.420 ( 4.891 -3.824 -0.078) 6.209 3.454 ( -2.042 0.725 -1.413) 2.587 3.526 ( -5.548 5.081 -3.543) 8.315 3.585 ( 0.694 -3.718 -2.889) 4.760 3.613 ( 2.061 2.571 1.378) 3.571 3.722 ( 7.520 9.076 1.723) 11.912 3.781 ( 2.626 -5.442 3.724) 7.097 4.029 ( 7.215 -10.313 -1.989) 12.743 4.205 ( -3.882 -2.684 3.046) 5.617 4.322 ( -1.253 -0.598 -5.853) 6.016 4.352 ( 1.214 1.550 -5.953) 6.270 4.480 ( 0.431 7.020 2.593) 7.496 4.594 ( 2.861 -2.072 -1.828) 3.978 4.712 ( -7.183 1.907 8.559) 11.336 4.769 ( -4.642 -5.067 3.066) 7.525 4.902 ( -0.397 -2.547 -2.052) 3.295 5.205 ( 0.087 1.503 8.190) 8.327 5.277 ( 2.525 -1.166 -2.880) 4.004 5.299 ( 0.379 -1.000 -3.053) 3.234 5.373 ( -3.671 1.988 -0.465) 4.201 5.429 ( -4.034 1.664 3.180) 5.399 5.817 ( 4.116 -2.507 -8.145) 9.464 6.045 ( -2.057 -0.526 3.225) 3.862 6.126 ( 5.330 -3.549 -4.654) 7.916 6.347 ( -3.412 6.442 4.520) 8.577 6.970 ( -5.974 -2.426 -0.116) 6.449 6.979 ( 7.352 -3.373 0.300) 8.094 7.430 ( -2.534 3.211 -4.282) 5.922 7.662 ( -1.716 3.076 5.684) 6.687 9.684 ( -0.018 -0.680 -0.376) 0.777 9.695 ( -0.115 -0.538 0.100) 0.559 10.546 ( -0.892 -3.290 -0.010) 3.409 10.558 ( 0.769 -4.419 0.618) 4.528 11.068 ( -1.769 -0.211 -4.522) 4.860 11.228 ( 2.528 -0.590 2.843) 3.850 11.511 ( -0.957 1.084 -4.416) 4.647 11.724 ( 1.459 2.302 4.645) 5.386 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -13.153 13.153 11.967) 22.118 0.926 ( -13.085 13.085 13.553) 22.938 1.569 ( -22.341 22.341 18.746) 36.737 1.884 ( 2.028 -2.028 -1.175) 3.099 1.979 ( 1.519 -1.519 3.612) 4.202 2.032 ( -0.112 0.112 4.318) 4.321 2.091 ( 1.635 -1.635 -3.118) 3.882 2.258 ( 0.804 -0.804 0.645) 1.307 2.293 ( -2.464 2.464 -2.685) 4.399 2.343 ( -1.243 1.243 4.357) 4.698 2.429 ( -6.879 6.879 1.327) 9.818 2.502 ( 0.936 -0.936 0.422) 1.389 2.606 ( 1.170 -1.170 -2.025) 2.615 2.769 ( 1.464 -1.464 -0.745) 2.200 2.859 ( 0.685 -0.685 1.882) 2.117 3.053 ( -5.675 5.675 -10.179) 12.963 3.352 ( 6.635 -6.635 -2.859) 9.809 3.477 ( 3.699 -3.699 3.860) 6.501 3.546 ( -0.578 0.578 -2.089) 2.243 3.656 ( 5.111 -5.111 0.535) 7.248 3.664 ( -2.996 2.996 1.896) 4.642 3.756 ( -0.071 0.071 0.558) 0.567 3.781 ( 2.730 -2.730 3.451) 5.179 4.035 ( 7.394 -7.394 1.508) 10.565 4.039 ( 3.870 -3.870 0.976) 5.560 4.156 ( -2.177 2.177 0.568) 3.131 4.316 ( 7.876 -7.876 0.026) 11.138 4.491 ( -0.805 0.805 2.661) 2.894 4.542 ( 0.731 -0.731 -1.832) 2.104 4.566 ( -0.210 0.210 -3.551) 3.563 4.682 ( -4.911 4.911 -0.061) 6.945 4.831 ( -1.573 1.573 -10.872) 11.097 4.900 ( -5.171 5.171 -4.856) 8.778 4.957 ( -2.172 2.172 0.999) 3.230 5.297 ( -4.681 4.681 12.016) 13.719 5.340 ( -2.695 2.695 2.934) 4.811 5.444 ( 4.291 -4.291 -6.132) 8.627 5.625 ( 5.297 -5.297 -5.972) 9.581 5.765 ( 2.801 -2.801 11.595) 12.253 6.102 ( -1.157 1.157 0.176) 1.646 6.117 ( 1.741 -1.741 -4.467) 5.100 6.386 ( 2.698 -2.698 1.262) 4.018 6.609 ( -5.953 5.953 0.204) 8.422 7.311 ( -4.748 4.748 -5.383) 8.606 7.347 ( 4.291 -4.291 0.839) 6.127 7.600 ( -3.746 3.746 -11.891) 13.018 9.729 ( 0.853 -0.853 -0.001) 1.206 9.734 ( 0.637 -0.637 -0.208) 0.924 10.535 ( 0.068 -0.068 -0.270) 0.286 10.737 ( -2.292 2.292 -7.821) 8.466 11.082 ( -2.044 2.044 -3.113) 4.249 11.372 ( 9.820 -9.820 14.498) 20.077 11.470 ( -1.710 1.710 0.788) 2.543 11.600 ( -0.038 0.038 2.324) 2.325 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.000 -11.659 -12.010) 16.739 1.408 ( 0.000 -13.650 -11.166) 17.635 1.815 ( -0.000 4.867 -0.566) 4.900 1.867 ( -0.000 1.447 1.530) 2.105 2.041 ( 0.000 -0.561 -4.462) 4.497 2.110 ( -0.000 1.329 0.308) 1.364 2.200 ( -0.000 -7.724 6.816) 10.302 2.269 ( 0.000 -6.738 -5.603) 8.763 2.367 ( -0.000 -2.023 2.351) 3.101 2.405 ( 0.000 0.377 -3.239) 3.260 2.479 ( 0.000 -8.911 -11.101) 14.235 2.513 ( -0.000 4.375 3.536) 5.625 2.557 ( 0.000 -5.134 -2.296) 5.624 2.739 ( -0.000 1.206 -0.080) 1.209 2.904 ( -0.000 6.284 -0.743) 6.328 3.034 ( -0.000 -11.466 10.294) 15.409 3.228 ( -0.000 0.296 4.581) 4.590 3.388 ( -0.000 9.268 -0.174) 9.270 3.500 ( 0.000 2.223 -3.833) 4.431 3.531 ( -0.000 8.341 0.596) 8.362 3.575 ( 0.000 2.939 -0.811) 3.049 3.773 ( 0.000 1.983 -3.303) 3.853 3.913 ( 0.000 1.523 -8.151) 8.292 3.928 ( -0.000 6.474 -0.110) 6.475 4.118 ( 0.000 -2.562 -1.194) 2.827 4.326 ( 0.000 -3.166 -2.658) 4.134 4.358 ( -0.000 1.211 7.497) 7.594 4.415 ( -0.000 -3.160 3.197) 4.495 4.421 ( -0.000 5.393 0.065) 5.393 4.546 ( -0.000 8.687 -0.272) 8.691 4.694 ( 0.000 -9.682 1.974) 9.881 4.709 ( -0.000 -11.969 9.456) 15.253 5.011 ( 0.000 -3.020 -2.865) 4.163 5.041 ( 0.000 3.865 -6.316) 7.405 5.259 ( -0.000 1.175 6.446) 6.552 5.315 ( 0.000 0.111 -6.775) 6.776 5.386 ( -0.000 4.458 6.924) 8.235 5.523 ( -0.000 3.639 -0.649) 3.697 5.953 ( 0.000 1.662 -5.410) 5.660 5.961 ( -0.000 1.259 2.717) 2.994 6.073 ( -0.000 -5.080 2.582) 5.698 6.350 ( 0.000 6.286 -3.620) 7.254 6.843 ( 0.000 -12.480 0.675) 12.499 7.169 ( -0.000 -3.792 5.526) 6.702 7.378 ( -0.000 2.407 5.476) 5.982 7.447 ( 0.000 1.332 -3.446) 3.694 9.717 ( -0.000 0.600 0.206) 0.635 9.724 ( -0.000 0.729 0.104) 0.736 10.627 ( 0.000 -3.420 0.096) 3.421 10.671 ( -0.000 -2.508 2.779) 3.744 11.068 ( -0.000 -5.447 4.905) 7.330 11.413 ( -0.000 7.329 -0.478) 7.344 11.521 ( 0.000 4.406 -6.360) 7.737 11.553 ( 0.000 1.758 -2.252) 2.857 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -0.000 24.905 0.000) 24.905 0.595 ( -0.000 27.167 0.000) 27.167 0.956 ( -0.000 43.330 0.000) 43.330 1.911 ( -0.000 0.247 0.000) 0.247 1.950 ( 0.000 -4.753 -0.000) 4.753 2.020 ( -0.000 1.265 0.000) 1.265 2.186 ( -0.000 0.268 0.000) 0.268 2.255 ( -0.000 6.149 0.000) 6.149 2.258 ( 0.000 -0.006 -0.000) 0.006 2.280 ( -0.000 2.051 0.000) 2.051 2.282 ( -0.000 1.630 0.000) 1.630 2.514 ( 0.000 -0.552 -0.000) 0.552 2.633 ( 0.000 -1.119 -0.000) 1.119 2.787 ( 0.000 -1.770 -0.000) 1.770 2.857 ( -0.000 3.772 0.000) 3.772 3.115 ( -0.000 8.128 0.000) 8.128 3.482 ( 0.000 -5.336 -0.000) 5.336 3.537 ( -0.000 8.075 0.000) 8.075 3.557 ( -0.000 1.231 0.000) 1.231 3.559 ( 0.000 -11.744 -0.000) 11.744 3.585 ( 0.000 -13.011 -0.000) 13.011 3.749 ( 0.000 -10.316 -0.000) 10.316 3.870 ( 0.000 -2.242 -0.000) 2.242 4.083 ( -0.000 3.043 0.000) 3.043 4.117 ( 0.000 -9.084 -0.000) 9.084 4.180 ( -0.000 3.606 0.000) 3.606 4.428 ( -0.000 0.658 0.000) 0.658 4.461 ( 0.000 -2.570 -0.000) 2.570 4.548 ( 0.000 -3.666 -0.000) 3.666 4.618 ( -0.000 2.770 0.000) 2.770 4.770 ( -0.000 2.951 0.000) 2.951 4.839 ( 0.000 -9.944 -0.000) 9.944 4.892 ( -0.000 5.801 0.000) 5.801 4.939 ( -0.000 7.670 0.000) 7.670 5.084 ( -0.000 3.879 0.000) 3.879 5.267 ( -0.000 9.655 0.000) 9.655 5.552 ( 0.000 -5.078 -0.000) 5.078 5.573 ( -0.000 4.111 0.000) 4.111 5.754 ( 0.000 -7.075 -0.000) 7.075 6.009 ( 0.000 -2.360 -0.000) 2.360 6.188 ( 0.000 -2.051 -0.000) 2.051 6.411 ( 0.000 -3.917 -0.000) 3.917 6.597 ( -0.000 11.029 0.000) 11.029 7.283 ( 0.000 -1.395 -0.000) 1.395 7.421 ( 0.000 -1.080 -0.000) 1.080 7.734 ( 0.000 -2.975 -0.000) 2.975 9.741 ( 0.000 -0.893 -0.000) 0.893 9.743 ( 0.000 -0.742 -0.000) 0.742 10.568 ( -0.000 2.793 0.000) 2.793 11.015 ( 0.000 -4.561 -0.000) 4.561 11.082 ( 0.000 -0.854 -0.000) 0.854 11.093 ( -0.000 2.429 0.000) 2.429 11.450 ( -0.000 2.624 0.000) 2.624 11.523 ( 0.000 -0.854 -0.000) 0.854 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 4.854 22.045 0.000) 22.573 1.168 ( 10.715 17.314 0.000) 20.362 1.814 ( -1.183 -5.456 -0.000) 5.583 1.922 ( -0.039 0.841 0.000) 0.842 1.933 ( 10.300 19.144 0.000) 21.739 2.015 ( -2.962 1.963 0.000) 3.554 2.103 ( -4.302 -0.039 0.000) 4.303 2.249 ( -3.282 -0.160 0.000) 3.286 2.259 ( 0.023 0.175 0.000) 0.176 2.447 ( -0.725 -2.904 -0.000) 2.993 2.512 ( 2.760 0.407 -0.000) 2.790 2.532 ( 4.171 8.805 0.000) 9.743 2.684 ( -0.395 -3.928 -0.000) 3.948 2.720 ( 10.092 8.497 -0.000) 13.193 2.778 ( -6.820 -1.376 0.000) 6.957 3.291 ( -2.982 -5.031 -0.000) 5.849 3.315 ( -2.415 7.093 0.000) 7.493 3.366 ( 4.777 3.635 -0.000) 6.002 3.437 ( -3.940 -9.903 -0.000) 10.658 3.506 ( 9.151 -12.465 -0.000) 15.463 3.588 ( 0.666 1.143 0.000) 1.323 3.720 ( -4.431 -3.285 0.000) 5.516 3.752 ( 0.095 -8.678 -0.000) 8.678 3.948 ( 2.911 10.872 0.000) 11.255 4.025 ( -8.737 -1.563 0.000) 8.876 4.169 ( -6.405 2.854 0.000) 7.012 4.267 ( -7.328 2.171 0.000) 7.643 4.449 ( -4.704 -6.714 -0.000) 8.198 4.489 ( 0.361 -5.668 -0.000) 5.679 4.535 ( -0.196 4.049 0.000) 4.054 4.745 ( 3.634 0.243 -0.000) 3.643 4.933 ( 5.462 -1.564 -0.000) 5.681 5.024 ( 1.192 1.538 0.000) 1.946 5.170 ( -2.855 7.052 0.000) 7.608 5.181 ( 9.986 0.715 -0.000) 10.011 5.373 ( -2.807 -5.788 -0.000) 6.433 5.445 ( 1.651 2.525 0.000) 3.017 5.486 ( -5.547 -8.231 -0.000) 9.925 5.682 ( -1.360 3.842 0.000) 4.076 6.094 ( 6.237 -1.501 -0.000) 6.416 6.125 ( -3.429 0.387 0.000) 3.451 6.307 ( 1.291 -3.418 -0.000) 3.654 6.819 ( -1.706 11.807 0.000) 11.930 7.207 ( -3.194 -7.178 -0.000) 7.857 7.373 ( 1.446 -0.547 -0.000) 1.546 7.722 ( 4.107 -4.222 -0.000) 5.890 9.709 ( -0.888 -0.812 0.000) 1.203 9.719 ( -0.525 -0.791 -0.000) 0.949 10.580 ( -4.105 3.242 0.000) 5.231 10.801 ( -6.804 -6.312 0.000) 9.281 11.051 ( -0.224 -1.533 -0.000) 1.549 11.176 ( 1.141 3.486 0.000) 3.668 11.471 ( -0.030 0.012 0.000) 0.032 11.633 ( 5.616 2.232 -0.000) 6.043 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 8.243 -8.243 -15.333) 19.261 1.217 ( 7.978 -7.978 -17.001) 20.404 1.869 ( -2.657 2.657 0.701) 3.822 1.926 ( 6.812 -6.812 -14.610) 17.500 2.010 ( -1.061 1.061 3.140) 3.480 2.054 ( -1.133 1.133 -2.000) 2.562 2.147 ( 2.179 -2.179 -5.852) 6.614 2.214 ( 8.061 -8.061 0.921) 11.437 2.268 ( -1.396 1.396 -0.403) 2.015 2.435 ( -0.602 0.602 -2.486) 2.628 2.470 ( 2.326 -2.326 -4.298) 5.413 2.508 ( -0.320 0.320 -0.061) 0.457 2.573 ( -1.895 1.895 0.230) 2.690 2.753 ( -1.605 1.605 0.940) 2.457 2.839 ( 8.097 -8.097 11.453) 16.196 2.907 ( 1.747 -1.747 -3.203) 4.044 3.279 ( -7.641 7.641 4.442) 11.684 3.479 ( -0.035 0.035 4.661) 4.661 3.528 ( -1.014 1.014 -0.693) 1.592 3.658 ( -5.839 5.839 -0.047) 8.258 3.703 ( -1.875 1.875 -1.882) 3.251 3.804 ( 4.779 -4.779 -4.479) 8.108 3.892 ( -2.607 2.607 -7.717) 8.552 4.044 ( -1.994 1.994 0.452) 2.856 4.085 ( -4.105 4.105 -4.848) 7.564 4.177 ( -0.444 0.444 -1.331) 1.472 4.282 ( -5.767 5.767 3.544) 8.892 4.429 ( 0.809 -0.809 8.896) 8.969 4.491 ( 5.809 -5.809 3.608) 8.972 4.594 ( -2.880 2.880 -4.196) 5.848 4.600 ( 8.851 -8.851 7.969) 14.839 4.718 ( -2.004 2.004 -0.922) 2.980 4.888 ( 5.174 -5.174 -3.619) 8.163 5.021 ( -3.921 3.921 -3.449) 6.530 5.291 ( -2.119 2.119 9.549) 10.009 5.376 ( -1.031 1.031 1.696) 2.237 5.490 ( 3.369 -3.369 -8.427) 9.681 5.505 ( -3.095 3.095 4.273) 6.117 5.925 ( -2.773 2.773 -5.546) 6.793 6.009 ( 0.641 -0.641 6.586) 6.648 6.093 ( -1.692 1.692 1.381) 2.763 6.437 ( -3.028 3.028 -4.421) 6.155 6.614 ( 6.161 -6.161 -0.280) 8.718 7.122 ( 10.139 -10.139 12.245) 18.856 7.368 ( -4.372 4.372 -1.326) 6.324 7.506 ( 1.480 -1.480 0.163) 2.100 9.728 ( -0.682 0.682 0.143) 0.975 9.728 ( -0.617 0.617 0.395) 0.958 10.529 ( -0.063 0.063 0.329) 0.341 10.653 ( 2.998 -2.998 2.322) 4.833 11.008 ( 2.457 -2.457 4.556) 5.730 11.458 ( -0.701 0.701 0.724) 1.228 11.535 ( -4.413 4.413 -3.940) 7.381 11.688 ( -4.338 4.338 -5.749) 8.408 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 6.886 4.410 -0.000) 8.177 1.680 ( 7.408 10.394 0.000) 12.764 1.735 ( 0.164 1.254 0.000) 1.264 1.932 ( -1.491 0.584 0.000) 1.601 1.988 ( -6.047 4.359 0.000) 7.454 2.000 ( -2.247 -6.983 -0.000) 7.335 2.028 ( -0.596 -1.692 -0.000) 1.794 2.137 ( -1.559 -2.396 -0.000) 2.859 2.266 ( 0.160 0.195 0.000) 0.252 2.357 ( -2.890 3.900 0.000) 4.855 2.426 ( -6.822 2.386 0.000) 7.227 2.498 ( -0.256 -0.863 -0.000) 0.900 2.523 ( -7.306 -3.701 0.000) 8.190 3.087 ( -0.659 -5.754 -0.000) 5.792 3.160 ( 11.643 3.358 -0.000) 12.118 3.217 ( 12.221 -2.332 -0.000) 12.442 3.340 ( 4.018 3.116 -0.000) 5.084 3.414 ( -4.308 3.550 0.000) 5.582 3.453 ( 4.342 -5.093 -0.000) 6.693 3.474 ( -4.087 -1.753 0.000) 4.447 3.558 ( -4.993 0.913 0.000) 5.076 3.634 ( 0.315 1.872 0.000) 1.898 3.742 ( 10.807 9.420 -0.000) 14.336 3.820 ( -5.280 2.493 0.000) 5.839 4.018 ( -11.537 6.065 0.000) 13.034 4.198 ( -4.494 -4.685 -0.000) 6.492 4.284 ( -1.071 -0.340 0.000) 1.124 4.300 ( 3.413 3.218 -0.000) 4.690 4.505 ( 7.444 0.507 -0.000) 7.461 4.579 ( -0.497 2.794 0.000) 2.838 4.760 ( 3.675 -5.794 -0.000) 6.861 4.816 ( -10.531 -7.361 0.000) 12.849 4.917 ( -0.883 -3.023 -0.000) 3.149 5.245 ( -3.045 5.184 0.000) 6.012 5.255 ( -1.038 -0.651 0.000) 1.226 5.304 ( 2.580 -3.564 -0.000) 4.400 5.353 ( 7.100 -5.112 -0.000) 8.749 5.481 ( 3.504 -3.516 -0.000) 4.964 5.713 ( -5.183 6.297 0.000) 8.156 6.075 ( -0.398 -1.877 -0.000) 1.919 6.081 ( -6.796 5.817 0.000) 8.946 6.391 ( 7.783 -3.180 -0.000) 8.408 6.969 ( -2.258 -5.758 -0.000) 6.185 6.983 ( -3.588 7.722 0.000) 8.515 7.389 ( 3.216 -3.184 -0.000) 4.525 7.719 ( 2.999 -2.937 -0.000) 4.198 9.680 ( -0.737 -0.057 0.000) 0.739 9.696 ( -0.532 -0.134 0.000) 0.549 10.546 ( -3.223 -0.981 0.000) 3.369 10.565 ( -5.044 0.833 0.000) 5.112 11.020 ( 0.496 -1.338 -0.000) 1.427 11.256 ( -0.193 2.408 0.000) 2.415 11.468 ( 0.473 -0.627 -0.000) 0.786 11.769 ( 2.400 1.403 -0.000) 2.780 ======================= Grid point 34 (19/42) ======================= q-point: ( 0.58 -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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 1.142 4.127 -3.245) 5.373 1.576 ( -1.142 4.127 3.245) 5.373 1.765 ( 2.186 -0.953 -6.298) 6.735 1.765 ( -2.186 -0.953 6.298) 6.735 2.067 ( 2.104 -0.256 -3.511) 4.101 2.067 ( -2.104 -0.256 3.511) 4.101 2.234 ( -5.876 -7.196 -0.864) 9.330 2.234 ( 5.876 -7.196 0.864) 9.330 2.326 ( -1.531 -4.652 -2.125) 5.339 2.326 ( 1.531 -4.652 2.125) 5.339 2.549 ( 2.596 2.528 -2.037) 4.157 2.549 ( -2.596 2.528 2.037) 4.157 2.709 ( -0.873 -0.980 -3.475) 3.714 2.709 ( 0.873 -0.980 3.475) 3.714 3.070 ( -7.723 9.462 0.294) 12.217 3.070 ( 7.723 9.462 -0.294) 12.217 3.387 ( -7.189 5.238 -3.212) 9.457 3.387 ( 7.189 5.238 3.212) 9.457 3.430 ( -6.779 1.407 -8.125) 10.675 3.430 ( 6.779 1.407 8.125) 10.675 3.570 ( -2.769 -2.891 -0.492) 4.033 3.570 ( 2.769 -2.891 0.492) 4.033 3.844 ( -0.143 -5.073 -5.107) 7.200 3.844 ( 0.143 -5.073 5.107) 7.200 4.261 ( 3.829 -3.126 -2.713) 5.639 4.261 ( -3.829 -3.126 2.713) 5.639 4.323 ( -2.939 -2.562 -0.696) 3.961 4.323 ( 2.939 -2.562 0.696) 3.961 4.439 ( 3.274 4.997 -6.204) 8.613 4.439 ( -3.274 4.997 6.204) 8.613 4.821 ( -1.540 -6.554 -7.251) 9.894 4.821 ( 1.540 -6.554 7.251) 9.894 4.987 ( -2.836 3.070 -7.631) 8.700 4.987 ( 2.836 3.070 7.631) 8.700 5.327 ( 1.169 1.513 -3.237) 3.759 5.327 ( -1.169 1.513 3.237) 3.759 5.390 ( -1.465 -0.602 -1.034) 1.892 5.390 ( 1.465 -0.602 1.034) 1.892 5.960 ( 2.542 0.795 -5.102) 5.755 5.960 ( -2.542 0.795 5.102) 5.755 6.205 ( -6.295 0.345 0.307) 6.312 6.205 ( 6.295 0.345 -0.307) 6.312 7.044 ( -9.822 -3.235 -0.679) 10.363 7.044 ( 9.822 -3.235 0.679) 10.363 7.454 ( -2.575 4.084 -6.844) 8.376 7.454 ( 2.575 4.084 6.844) 8.376 9.705 ( 0.001 -0.613 -0.197) 0.644 9.705 ( -0.001 -0.613 0.197) 0.644 10.636 ( -2.533 -3.870 -0.668) 4.674 10.636 ( 2.533 -3.870 0.668) 4.674 11.188 ( -5.973 -1.865 -4.843) 7.913 11.188 ( 5.973 -1.865 4.843) 7.913 11.559 ( -2.091 3.057 -4.772) 6.040 11.559 ( 2.091 3.057 4.772) 6.040 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -6.861 6.861 4.151) 10.553 1.531 ( -10.615 10.615 6.657) 16.421 1.747 ( 1.941 -1.941 0.204) 2.753 1.968 ( 1.741 -1.741 -2.578) 3.564 2.001 ( -0.020 0.020 3.492) 3.492 2.042 ( -0.760 0.760 2.879) 3.073 2.112 ( 1.763 -1.763 -4.031) 4.739 2.215 ( 1.519 -1.519 0.831) 2.303 2.273 ( 6.231 -6.231 -4.592) 9.937 2.298 ( 6.885 -6.885 3.930) 10.500 2.452 ( 2.019 -2.019 1.191) 3.094 2.596 ( 5.963 -5.963 -1.786) 8.620 2.702 ( -5.565 5.565 6.443) 10.171 2.754 ( -3.455 3.455 -4.850) 6.885 3.082 ( -12.387 12.387 2.932) 17.761 3.124 ( -4.757 4.757 -6.864) 9.611 3.364 ( -8.054 8.054 -2.222) 11.605 3.389 ( 2.133 -2.133 0.366) 3.039 3.505 ( -0.281 0.281 8.307) 8.316 3.515 ( 0.049 -0.049 -3.624) 3.625 3.607 ( 8.484 -8.484 0.777) 12.023 3.635 ( 1.687 -1.687 -0.597) 2.459 3.846 ( 8.965 -8.965 1.027) 12.720 3.918 ( 1.509 -1.509 0.565) 2.208 3.943 ( -0.449 0.449 10.890) 10.909 4.237 ( 3.517 -3.517 -0.359) 4.986 4.241 ( -8.175 8.175 1.995) 11.732 4.458 ( -0.561 0.561 -8.224) 8.262 4.484 ( -1.356 1.356 4.009) 4.444 4.535 ( 0.887 -0.887 -0.765) 1.469 4.650 ( 1.029 -1.029 -3.495) 3.786 4.814 ( 7.111 -7.111 -3.125) 10.530 4.952 ( -4.479 4.479 -2.832) 6.939 5.042 ( -0.931 0.931 2.185) 2.551 5.264 ( -2.034 2.034 1.458) 3.225 5.330 ( 0.056 -0.056 -2.415) 2.416 5.392 ( 1.869 -1.869 -2.571) 3.688 5.473 ( 3.498 -3.498 -1.657) 5.217 5.916 ( -0.884 0.884 6.841) 6.954 6.020 ( 2.479 -2.479 -5.293) 6.349 6.137 ( -4.611 4.611 5.163) 8.317 6.305 ( 2.103 -2.103 -2.999) 4.224 6.852 ( -4.138 4.138 0.388) 5.865 7.119 ( 6.509 -6.509 0.955) 9.254 7.450 ( -5.440 5.440 -5.063) 9.210 7.557 ( -0.809 0.809 0.024) 1.145 9.697 ( 0.588 -0.588 0.221) 0.861 9.699 ( 0.625 -0.625 -0.379) 0.962 10.518 ( 0.409 -0.409 -0.143) 0.595 10.627 ( 3.773 -3.773 -0.282) 5.343 11.109 ( -1.819 1.819 -3.816) 4.602 11.232 ( 4.315 -4.315 4.637) 7.664 11.566 ( -2.689 2.689 -4.011) 5.527 11.639 ( 0.163 -0.163 4.840) 4.846 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.000 11.932 3.535) 12.444 1.585 ( -0.000 11.537 0.079) 11.537 1.695 ( 0.000 -3.418 0.118) 3.420 1.932 ( 0.000 -3.230 -7.241) 7.929 2.001 ( -0.000 2.669 4.021) 4.826 2.112 ( 0.000 1.230 -1.751) 2.140 2.266 ( -0.000 -4.255 3.668) 5.618 2.325 ( -0.000 1.525 3.711) 4.012 2.368 ( -0.000 -2.027 4.911) 5.312 2.442 ( 0.000 1.719 -1.937) 2.590 2.466 ( -0.000 6.573 -1.402) 6.720 2.497 ( 0.000 -6.236 -4.368) 7.613 2.744 ( -0.000 1.559 1.205) 1.971 2.749 ( -0.000 5.201 -0.663) 5.243 2.897 ( -0.000 16.235 -1.572) 16.311 2.996 ( 0.000 -15.484 -2.679) 15.714 3.214 ( -0.000 -8.222 9.332) 12.437 3.290 ( -0.000 -7.531 2.167) 7.836 3.413 ( 0.000 7.230 -3.564) 8.061 3.563 ( 0.000 -1.287 -1.875) 2.274 3.601 ( 0.000 -6.686 1.497) 6.852 3.603 ( 0.000 14.194 -3.936) 14.730 3.803 ( -0.000 3.057 3.882) 4.941 4.006 ( 0.000 3.994 -6.189) 7.366 4.214 ( -0.000 10.304 3.724) 10.956 4.257 ( 0.000 -5.232 -1.294) 5.389 4.345 ( 0.000 -5.298 -0.819) 5.361 4.440 ( 0.000 -2.140 0.380) 2.174 4.450 ( 0.000 -1.358 -3.744) 3.982 4.463 ( 0.000 -2.832 -1.582) 3.244 4.671 ( -0.000 -2.473 11.508) 11.770 4.854 ( 0.000 -4.388 -0.511) 4.418 5.025 ( 0.000 1.845 -4.632) 4.986 5.093 ( 0.000 0.189 -1.197) 1.211 5.261 ( 0.000 0.921 -2.472) 2.638 5.347 ( -0.000 8.461 1.580) 8.607 5.348 ( 0.000 -7.569 -2.271) 7.903 5.420 ( 0.000 -4.292 0.374) 4.308 5.845 ( -0.000 1.796 6.481) 6.725 5.989 ( 0.000 0.572 -1.240) 1.365 6.191 ( 0.000 -5.997 0.109) 5.998 6.249 ( 0.000 7.984 -2.276) 8.302 7.074 ( 0.000 -9.647 0.483) 9.659 7.097 ( -0.000 8.914 -0.511) 8.929 7.294 ( -0.000 -5.479 4.324) 6.980 7.522 ( 0.000 -0.841 -5.517) 5.580 9.711 ( -0.000 -0.296 0.103) 0.313 9.713 ( -0.000 0.067 0.027) 0.072 10.674 ( -0.000 0.292 0.005) 0.292 10.720 ( 0.000 -3.550 -2.846) 4.550 11.089 ( -0.000 -6.326 7.474) 9.792 11.264 ( -0.000 6.401 -0.460) 6.417 11.528 ( 0.000 2.085 -1.508) 2.574 11.548 ( 0.000 2.351 -1.869) 3.003 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 0.000 -25.124) 25.124 0.476 ( 0.000 0.000 -25.124) 25.124 0.890 ( 0.000 0.000 -46.888) 46.888 1.910 ( 0.000 0.000 -0.079) 0.079 2.033 ( 0.000 0.000 -2.857) 2.857 2.033 ( 0.000 0.000 -2.857) 2.857 2.145 ( -0.000 -0.000 3.546) 3.546 2.145 ( -0.000 -0.000 3.546) 3.546 2.285 ( 0.000 0.000 -2.279) 2.279 2.285 ( 0.000 0.000 -2.279) 2.279 2.515 ( -0.000 -0.000 0.555) 0.555 2.570 ( 0.000 0.000 -3.208) 3.208 2.641 ( -0.000 -0.000 0.763) 0.763 2.797 ( -0.000 -0.000 0.585) 0.585 2.797 ( -0.000 -0.000 0.585) 0.585 2.884 ( -0.000 -0.000 13.709) 13.709 3.493 ( 0.000 0.000 -5.185) 5.185 3.530 ( -0.000 -0.000 1.696) 1.696 3.530 ( -0.000 -0.000 1.696) 1.696 3.776 ( -0.000 -0.000 1.212) 1.212 3.776 ( -0.000 -0.000 1.212) 1.212 3.832 ( 0.000 0.000 -6.760) 6.760 3.895 ( 0.000 0.000 -0.206) 0.206 3.955 ( -0.000 -0.000 3.059) 3.059 4.129 ( -0.000 -0.000 1.498) 1.498 4.129 ( -0.000 -0.000 1.498) 1.498 4.316 ( 0.000 0.000 -6.966) 6.966 4.494 ( -0.000 -0.000 2.889) 2.889 4.528 ( -0.000 -0.000 6.593) 6.593 4.528 ( -0.000 -0.000 6.593) 6.593 4.562 ( 0.000 0.000 -10.490) 10.490 4.737 ( -0.000 -0.000 4.557) 4.557 4.737 ( -0.000 -0.000 4.557) 4.557 5.100 ( 0.000 0.000 -4.330) 4.330 5.174 ( 0.000 0.000 -10.013) 10.013 5.174 ( 0.000 0.000 -10.013) 10.013 5.510 ( -0.000 -0.000 6.903) 6.903 5.759 ( -0.000 -0.000 7.763) 7.763 6.052 ( -0.000 -0.000 0.254) 0.254 6.161 ( -0.000 -0.000 5.609) 5.609 6.408 ( -0.000 -0.000 4.478) 4.478 6.454 ( -0.000 -0.000 0.125) 0.125 6.454 ( -0.000 -0.000 0.125) 0.125 6.687 ( 0.000 0.000 -2.114) 2.114 7.439 ( 0.000 0.000 -0.941) 0.941 7.439 ( 0.000 0.000 -0.941) 0.941 9.749 ( -0.000 -0.000 0.238) 0.238 9.749 ( -0.000 -0.000 0.238) 0.238 10.534 ( -0.000 -0.000 0.243) 0.243 10.534 ( -0.000 -0.000 0.243) 0.243 11.030 ( -0.000 -0.000 3.570) 3.570 11.429 ( 0.000 0.000 -1.251) 1.251 11.554 ( 0.000 0.000 -2.002) 2.002 11.955 ( -0.000 -0.000 1.052) 1.052 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.896 -9.851 -8.763) 13.215 1.587 ( 0.218 -2.211 -8.410) 8.699 1.757 ( -0.695 4.839 0.927) 4.976 1.915 ( 2.492 4.167 -0.329) 4.867 2.043 ( -0.378 -1.739 3.003) 3.491 2.064 ( -1.328 1.309 5.583) 5.887 2.105 ( -1.454 -0.747 -3.286) 3.670 2.273 ( -2.333 -0.901 1.057) 2.716 2.354 ( -7.056 6.821 2.056) 10.027 2.428 ( 1.086 0.689 -2.727) 3.015 2.507 ( 1.711 -2.155 0.650) 2.828 2.579 ( 3.986 -1.235 -0.501) 4.203 2.697 ( -4.173 1.940 0.270) 4.610 2.722 ( -0.629 -6.454 -4.006) 7.623 2.907 ( 3.574 -10.619 4.523) 12.083 2.956 ( 5.974 0.303 -3.888) 7.134 3.205 ( 4.218 -4.969 1.435) 6.674 3.408 ( -0.793 0.998 0.818) 1.515 3.495 ( 0.104 6.666 1.599) 6.855 3.543 ( 1.151 -1.425 0.765) 1.985 3.636 ( 2.795 6.004 -1.471) 6.784 3.837 ( 0.362 11.407 -2.892) 11.774 3.876 ( -6.448 8.944 -2.912) 11.404 4.016 ( -4.427 4.417 -2.066) 6.585 4.144 ( 2.617 -6.530 -0.840) 7.085 4.211 ( -6.220 -3.934 -1.376) 7.488 4.289 ( -2.721 -1.534 4.202) 5.236 4.351 ( 1.668 -4.201 -5.030) 6.763 4.495 ( 0.631 2.645 0.021) 2.719 4.511 ( 0.516 6.551 1.792) 6.811 4.647 ( 5.228 -4.420 5.916) 9.048 4.704 ( 1.114 -3.077 -1.541) 3.617 4.977 ( -5.860 -3.752 4.857) 8.486 5.052 ( 0.372 -1.482 -2.116) 2.610 5.210 ( 1.967 -6.858 1.651) 7.323 5.297 ( -1.537 0.726 -1.539) 2.293 5.394 ( -1.043 4.187 0.956) 4.419 5.503 ( -2.163 6.399 1.617) 6.945 5.935 ( 2.533 3.339 3.690) 5.584 6.005 ( -0.069 -0.176 -2.378) 2.385 6.086 ( 3.999 -7.276 -1.016) 8.364 6.388 ( -4.272 8.464 -2.805) 9.887 6.814 ( -0.024 -10.558 0.133) 10.559 7.147 ( 7.539 -7.764 5.537) 12.156 7.276 ( -4.590 5.017 0.293) 6.806 7.552 ( 3.157 -1.110 -2.532) 4.196 9.706 ( -0.615 0.567 0.303) 0.889 9.713 ( -0.629 0.519 0.063) 0.818 10.558 ( -3.295 -3.028 0.175) 4.479 10.676 ( -0.071 -0.606 -0.424) 0.743 10.995 ( 1.439 -3.614 4.271) 5.777 11.365 ( -2.508 5.170 0.653) 5.784 11.509 ( -3.012 2.346 -0.739) 3.889 11.706 ( 2.951 2.859 -3.964) 5.709 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 13.213 13.213 -4.444) 19.207 1.462 ( 11.024 11.024 -2.943) 15.865 1.754 ( -2.651 -2.651 0.926) 3.861 1.953 ( -0.216 -0.216 -1.114) 1.155 1.969 ( 0.402 0.402 -4.130) 4.169 2.026 ( -1.427 -1.427 3.151) 3.742 2.131 ( 0.543 0.543 -2.394) 2.515 2.205 ( -2.028 -2.028 -0.565) 2.922 2.253 ( -2.443 -2.443 0.068) 3.456 2.357 ( -7.780 -7.780 3.597) 11.575 2.426 ( -2.253 -2.253 -1.323) 3.449 2.572 ( 1.301 1.301 -5.489) 5.789 2.626 ( -5.773 -5.773 1.326) 8.271 2.868 ( 10.705 10.705 5.869) 16.237 3.040 ( 14.141 14.141 -1.941) 20.093 3.238 ( 2.761 2.761 5.214) 6.514 3.308 ( -0.759 -0.759 -9.436) 9.497 3.374 ( -2.852 -2.852 -1.229) 4.216 3.435 ( 4.717 4.717 3.631) 7.595 3.580 ( 0.424 0.424 2.703) 2.768 3.611 ( -6.519 -6.519 0.615) 9.240 3.625 ( -2.695 -2.695 -1.428) 4.070 3.762 ( -0.781 -0.781 -8.012) 8.088 3.836 ( -5.508 -5.508 -0.080) 7.791 3.943 ( -3.485 -3.485 3.072) 5.808 4.181 ( 8.718 8.718 -4.151) 13.009 4.248 ( 0.369 0.369 0.601) 0.796 4.383 ( -3.909 -3.909 -5.887) 8.075 4.510 ( -0.246 -0.246 0.755) 0.831 4.544 ( 0.965 0.965 -0.221) 1.382 4.838 ( -1.055 -1.055 12.683) 12.770 4.855 ( 0.979 0.979 -4.994) 5.182 4.910 ( -5.101 -5.101 5.097) 8.833 5.155 ( 3.350 3.350 3.900) 6.136 5.248 ( -1.661 -1.661 3.183) 3.956 5.338 ( -2.269 -2.269 -0.148) 3.212 5.447 ( 1.481 1.481 -4.513) 4.975 5.457 ( -1.917 -1.917 3.246) 4.230 5.763 ( 0.679 0.679 -9.242) 9.292 6.066 ( -0.074 -0.074 -2.221) 2.223 6.096 ( -2.096 -2.096 2.840) 4.105 6.361 ( 2.051 2.051 2.605) 3.898 6.845 ( 4.248 4.248 -0.273) 6.014 7.105 ( -6.183 -6.183 -0.538) 8.761 7.435 ( 1.678 1.678 -2.546) 3.481 7.678 ( 0.742 0.742 8.103) 8.171 9.692 ( -0.716 -0.716 -0.263) 1.046 9.704 ( -0.644 -0.644 0.141) 0.921 10.521 ( -0.522 -0.522 0.166) 0.757 10.643 ( -4.901 -4.901 1.254) 7.043 11.107 ( -1.955 -1.955 -5.372) 6.041 11.187 ( 1.177 1.177 1.783) 2.439 11.519 ( 0.391 0.391 -4.309) 4.344 11.680 ( 2.686 2.686 4.314) 5.748 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 0.000 0.000 1.103) 1.103 1.734 ( 0.000 0.000 2.849) 2.849 1.845 ( 0.000 0.000 -2.930) 2.930 1.939 ( -0.000 -0.000 -5.458) 5.458 1.978 ( -0.000 -0.000 -6.594) 6.594 1.994 ( 0.000 0.000 -2.148) 2.148 1.995 ( 0.000 0.000 3.647) 3.647 2.096 ( 0.000 0.000 1.311) 1.311 2.217 ( 0.000 0.000 7.901) 7.901 2.233 ( 0.000 0.000 3.765) 3.765 2.359 ( 0.000 0.000 -1.931) 1.931 2.424 ( 0.000 0.000 1.051) 1.051 2.618 ( 0.000 0.000 -10.282) 10.282 3.112 ( 0.000 0.000 15.618) 15.618 3.135 ( 0.000 0.000 -5.486) 5.486 3.313 ( 0.000 0.000 2.342) 2.342 3.351 ( 0.000 0.000 -0.960) 0.960 3.396 ( 0.000 0.000 -0.107) 0.107 3.462 ( 0.000 0.000 -0.602) 0.602 3.505 ( 0.000 0.000 -3.375) 3.375 3.606 ( 0.000 0.000 3.351) 3.351 3.697 ( 0.000 0.000 5.164) 5.164 3.726 ( 0.000 0.000 -15.572) 15.572 3.857 ( 0.000 0.000 -0.344) 0.344 3.905 ( 0.000 0.000 1.365) 1.365 4.201 ( -0.000 -0.000 8.416) 8.416 4.250 ( 0.000 0.000 -10.609) 10.609 4.394 ( 0.000 0.000 -4.813) 4.813 4.563 ( 0.000 0.000 0.190) 0.190 4.570 ( 0.000 0.000 3.067) 3.067 4.652 ( 0.000 0.000 1.920) 1.920 4.775 ( 0.000 0.000 10.682) 10.682 4.874 ( 0.000 0.000 -6.946) 6.946 5.216 ( 0.000 0.000 7.023) 7.023 5.250 ( 0.000 0.000 -4.621) 4.621 5.292 ( 0.000 0.000 -0.825) 0.825 5.404 ( 0.000 0.000 5.584) 5.584 5.456 ( 0.000 0.000 4.328) 4.328 5.779 ( 0.000 0.000 -10.086) 10.086 6.037 ( 0.000 0.000 3.479) 3.479 6.085 ( 0.000 0.000 -9.007) 9.007 6.426 ( 0.000 0.000 6.230) 6.230 6.937 ( 0.000 0.000 -0.112) 0.112 6.942 ( 0.000 0.000 0.112) 0.112 7.466 ( 0.000 0.000 -4.265) 4.265 7.696 ( 0.000 0.000 5.564) 5.564 9.676 ( 0.000 0.000 -0.437) 0.437 9.689 ( 0.000 0.000 0.107) 0.107 10.506 ( 0.000 0.000 0.034) 0.034 10.509 ( 0.000 0.000 0.137) 0.137 11.067 ( 0.000 0.000 -3.936) 3.936 11.222 ( 0.000 0.000 3.133) 3.133 11.524 ( 0.000 0.000 -4.894) 4.894 11.748 ( 0.000 0.000 4.730) 4.730 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 20.355 0.000) 20.355 1.139 ( -0.000 23.461 0.000) 23.461 1.782 ( -0.000 31.127 0.000) 31.127 1.825 ( 0.000 -6.240 -0.000) 6.240 1.923 ( -0.000 0.966 0.000) 0.966 2.038 ( 0.000 -0.136 -0.000) 0.136 2.214 ( -0.000 2.761 0.000) 2.761 2.259 ( -0.000 0.141 0.000) 0.141 2.342 ( -0.000 3.690 0.000) 3.690 2.345 ( -0.000 4.200 0.000) 4.200 2.406 ( -0.000 6.282 0.000) 6.282 2.510 ( -0.000 1.882 0.000) 1.882 2.633 ( -0.000 2.396 0.000) 2.396 2.708 ( 0.000 -5.961 -0.000) 5.961 2.901 ( 0.000 -1.474 -0.000) 1.474 3.300 ( 0.000 -12.484 -0.000) 12.484 3.330 ( 0.000 -8.743 -0.000) 8.743 3.347 ( -0.000 12.948 0.000) 12.948 3.380 ( 0.000 -3.220 -0.000) 3.220 3.490 ( 0.000 -12.491 -0.000) 12.491 3.583 ( -0.000 0.960 0.000) 0.960 3.702 ( -0.000 1.907 0.000) 1.907 3.773 ( 0.000 -4.149 -0.000) 4.149 3.954 ( 0.000 -0.297 -0.000) 0.297 4.079 ( 0.000 -1.537 -0.000) 1.537 4.284 ( -0.000 5.032 0.000) 5.032 4.443 ( 0.000 -6.086 -0.000) 6.086 4.458 ( -0.000 1.150 0.000) 1.150 4.492 ( -0.000 4.032 0.000) 4.032 4.617 ( 0.000 -3.940 -0.000) 3.940 4.626 ( 0.000 -9.939 -0.000) 9.939 4.865 ( -0.000 5.956 0.000) 5.956 4.989 ( -0.000 2.880 0.000) 2.880 5.054 ( -0.000 2.757 0.000) 2.757 5.205 ( -0.000 6.909 0.000) 6.909 5.409 ( 0.000 -7.469 -0.000) 7.469 5.424 ( -0.000 3.760 0.000) 3.760 5.565 ( 0.000 -9.727 -0.000) 9.727 5.677 ( -0.000 4.938 0.000) 4.938 5.987 ( -0.000 0.096 0.000) 0.096 6.164 ( -0.000 1.157 0.000) 1.157 6.308 ( 0.000 -5.330 -0.000) 5.330 6.858 ( -0.000 12.642 0.000) 12.642 7.223 ( 0.000 -4.719 -0.000) 4.719 7.372 ( 0.000 -3.819 -0.000) 3.819 7.653 ( 0.000 -4.138 -0.000) 4.138 9.721 ( 0.000 -0.775 -0.000) 0.775 9.724 ( 0.000 -0.895 -0.000) 0.895 10.638 ( -0.000 3.112 0.000) 3.112 10.896 ( 0.000 -6.280 -0.000) 6.280 11.053 ( 0.000 -1.899 -0.000) 1.899 11.164 ( -0.000 4.127 0.000) 4.127 11.510 ( -0.000 0.018 0.000) 0.018 11.511 ( -0.000 2.886 0.000) 2.886 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 -11.979 -18.323) 21.891 1.086 ( 0.000 -14.100 -18.376) 23.162 1.794 ( 0.000 -7.168 -24.056) 25.101 1.895 ( -0.000 1.985 0.136) 1.990 2.058 ( 0.000 2.210 -2.571) 3.390 2.091 ( -0.000 -2.734 4.959) 5.662 2.095 ( 0.000 -2.299 -0.629) 2.383 2.126 ( 0.000 -3.492 -2.713) 4.422 2.330 ( -0.000 -0.768 0.269) 0.813 2.344 ( 0.000 -1.178 -3.892) 4.067 2.499 ( 0.000 4.361 -3.203) 5.411 2.531 ( 0.000 2.118 -3.597) 4.174 2.591 ( -0.000 2.730 1.907) 3.330 2.743 ( -0.000 -9.828 11.047) 14.786 2.776 ( -0.000 -1.644 2.607) 3.082 2.869 ( 0.000 -5.651 -1.607) 5.875 3.408 ( -0.000 9.544 4.622) 10.604 3.476 ( -0.000 0.250 3.622) 3.630 3.561 ( -0.000 5.966 1.648) 6.189 3.675 ( 0.000 6.986 -1.925) 7.246 3.688 ( 0.000 -5.224 -7.188) 8.886 3.768 ( -0.000 9.528 0.151) 9.530 3.954 ( 0.000 2.449 -6.993) 7.409 4.018 ( 0.000 -3.385 0.763) 3.470 4.202 ( -0.000 5.375 0.941) 5.457 4.205 ( 0.000 -6.817 -1.410) 6.962 4.308 ( -0.000 -5.289 3.913) 6.579 4.380 ( -0.000 1.351 4.741) 4.930 4.464 ( -0.000 -6.143 5.922) 8.533 4.486 ( -0.000 -5.328 8.470) 10.006 4.609 ( -0.000 5.346 -0.121) 5.347 4.723 ( 0.000 6.938 -7.922) 10.531 4.841 ( 0.000 -9.997 -2.824) 10.388 5.114 ( 0.000 3.633 -5.070) 6.237 5.298 ( -0.000 1.794 6.018) 6.280 5.361 ( 0.000 1.544 -3.532) 3.855 5.435 ( 0.000 -2.340 -1.036) 2.559 5.551 ( -0.000 1.225 4.263) 4.435 6.001 ( -0.000 2.109 4.306) 4.795 6.016 ( -0.000 -0.074 4.628) 4.628 6.069 ( 0.000 10.439 -4.625) 11.418 6.458 ( 0.000 3.248 -4.074) 5.210 6.586 ( 0.000 -10.716 0.512) 10.729 6.966 ( -0.000 -13.887 11.235) 17.863 7.442 ( -0.000 2.150 0.233) 2.162 7.461 ( 0.000 0.190 -1.866) 1.876 9.734 ( -0.000 0.761 0.345) 0.835 9.738 ( -0.000 0.501 0.315) 0.592 10.558 ( 0.000 -2.600 0.347) 2.623 10.588 ( -0.000 -4.493 2.256) 5.028 10.981 ( -0.000 -2.827 4.690) 5.477 11.458 ( 0.000 0.239 -0.493) 0.548 11.585 ( 0.000 1.125 -2.433) 2.680 11.757 ( 0.000 13.105 -4.934) 14.003 ======================= 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 6.009 11.925 0.000) 13.353 1.578 ( 2.023 14.928 0.000) 15.064 1.730 ( 0.493 -1.809 -0.000) 1.875 1.947 ( -0.353 1.557 0.000) 1.596 2.010 ( 0.169 -2.208 -0.000) 2.214 2.115 ( -7.314 -7.258 0.000) 10.304 2.147 ( -0.299 -2.021 -0.000) 2.043 2.169 ( -8.369 5.721 0.000) 10.138 2.266 ( -0.282 0.581 0.000) 0.645 2.431 ( -3.641 4.491 0.000) 5.782 2.498 ( 0.636 -1.060 -0.000) 1.236 2.556 ( -2.967 -1.238 0.000) 3.215 2.676 ( -5.800 -1.393 0.000) 5.965 2.902 ( 11.229 7.427 -0.000) 13.463 2.956 ( 8.875 4.601 -0.000) 9.996 3.101 ( -0.460 -10.592 -0.000) 10.602 3.216 ( 10.802 -0.978 -0.000) 10.846 3.311 ( 4.663 -5.842 -0.000) 7.474 3.509 ( 5.078 7.656 0.000) 9.186 3.516 ( -3.953 1.438 0.000) 4.207 3.550 ( -2.733 -4.230 -0.000) 5.036 3.637 ( -1.515 7.160 0.000) 7.319 3.716 ( -3.939 3.545 0.000) 5.299 3.985 ( -8.749 0.303 0.000) 8.754 4.213 ( 4.199 9.899 0.000) 10.753 4.273 ( -8.150 4.038 0.000) 9.095 4.312 ( -5.119 -5.587 -0.000) 7.578 4.328 ( -6.245 4.107 0.000) 7.474 4.349 ( 5.263 -5.758 -0.000) 7.801 4.598 ( 0.070 0.863 0.000) 0.866 4.636 ( 7.695 -7.893 -0.000) 11.023 4.918 ( 0.231 -3.794 -0.000) 3.801 4.989 ( -3.855 -4.885 -0.000) 6.223 5.137 ( 6.714 -3.314 -0.000) 7.487 5.280 ( -1.593 -0.342 0.000) 1.629 5.325 ( -3.324 6.156 0.000) 6.996 5.341 ( -2.085 -4.369 -0.000) 4.841 5.423 ( 1.963 -3.955 -0.000) 4.415 5.783 ( -0.800 5.079 0.000) 5.141 6.057 ( 3.164 -1.702 -0.000) 3.593 6.216 ( -5.017 7.943 0.000) 9.395 6.228 ( 5.012 -4.457 -0.000) 6.707 7.028 ( -2.944 -9.117 -0.000) 9.580 7.061 ( -3.339 9.781 0.000) 10.335 7.306 ( 4.038 -5.908 -0.000) 7.156 7.634 ( 4.335 -3.456 -0.000) 5.544 9.699 ( -0.845 -0.136 0.000) 0.856 9.708 ( -0.477 -0.164 0.000) 0.504 10.628 ( -3.800 -1.131 0.000) 3.965 10.692 ( -5.720 -1.999 0.000) 6.059 11.008 ( 0.570 -2.471 -0.000) 2.536 11.261 ( -0.204 4.334 0.000) 4.339 11.473 ( -1.639 0.758 0.000) 1.806 11.686 ( 5.373 2.681 -0.000) 6.005 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 0.83 -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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.965 0.965 0.000) 1.364 1.685 ( 4.669 -4.669 -0.000) 6.603 1.765 ( 0.083 -0.083 -0.000) 0.117 1.948 ( -1.556 1.556 0.000) 2.200 1.978 ( 1.762 -1.762 -0.000) 2.492 2.016 ( -2.087 2.087 0.000) 2.952 2.093 ( -0.159 0.159 0.000) 0.225 2.146 ( -8.633 8.633 0.000) 12.208 2.265 ( 0.261 -0.261 -0.000) 0.369 2.454 ( -1.891 1.891 0.000) 2.675 2.482 ( 0.599 -0.599 -0.000) 0.847 2.495 ( -7.113 7.113 0.000) 10.060 2.559 ( -5.903 5.903 0.000) 8.348 2.959 ( 5.822 -5.822 -0.000) 8.233 2.981 ( 15.187 -15.187 -0.000) 21.478 3.153 ( 4.313 -4.313 -0.000) 6.100 3.294 ( 4.560 -4.560 -0.000) 6.449 3.368 ( 0.256 -0.256 -0.000) 0.362 3.469 ( -2.198 2.198 0.000) 3.109 3.544 ( -0.774 0.774 0.000) 1.095 3.614 ( -3.543 3.543 0.000) 5.011 3.744 ( -7.895 7.895 0.000) 11.166 3.882 ( -5.654 5.654 0.000) 7.996 3.960 ( -1.842 1.842 0.000) 2.605 4.143 ( -2.465 2.465 0.000) 3.486 4.143 ( -0.025 0.025 0.000) 0.035 4.251 ( 5.107 -5.107 -0.000) 7.223 4.291 ( -8.483 8.483 0.000) 11.996 4.546 ( -0.314 0.314 0.000) 0.443 4.604 ( 7.426 -7.426 -0.000) 10.502 4.694 ( -0.968 0.968 0.000) 1.369 4.695 ( -1.817 1.817 0.000) 2.570 4.842 ( 4.014 -4.014 -0.000) 5.677 5.174 ( 7.129 -7.129 -0.000) 10.083 5.230 ( 1.438 -1.438 -0.000) 2.034 5.291 ( 0.620 -0.620 -0.000) 0.877 5.377 ( -5.954 5.954 0.000) 8.420 5.401 ( 2.318 -2.318 -0.000) 3.278 5.841 ( -5.078 5.078 0.000) 7.182 6.047 ( 0.904 -0.904 -0.000) 1.278 6.252 ( -8.894 8.894 0.000) 12.578 6.267 ( 7.975 -7.975 -0.000) 11.278 6.861 ( 3.985 -3.985 -0.000) 5.636 7.145 ( -6.940 6.940 0.000) 9.814 7.272 ( 7.412 -7.412 -0.000) 10.482 7.651 ( 3.380 -3.380 -0.000) 4.780 9.687 ( -0.653 0.653 0.000) 0.923 9.700 ( -0.473 0.473 0.000) 0.669 10.516 ( -0.217 0.217 0.000) 0.307 10.642 ( -3.655 3.655 0.000) 5.168 10.986 ( 1.820 -1.820 -0.000) 2.574 11.309 ( -2.488 2.488 0.000) 3.518 11.464 ( -0.766 0.766 0.000) 1.083 11.781 ( 0.414 -0.414 -0.000) 0.585 ======================= Grid point 63 (30/42) ======================= q-point: ( 0.67 -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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -2.990 2.660 -1.542) 4.288 1.661 ( 2.990 2.660 1.542) 4.288 1.804 ( -0.572 5.551 -3.543) 6.610 1.804 ( 0.572 5.551 3.543) 6.610 2.054 ( 2.186 -1.097 -3.714) 4.447 2.054 ( -2.186 -1.097 3.714) 4.447 2.111 ( -3.649 -3.882 0.486) 5.350 2.111 ( 3.649 -3.882 -0.486) 5.350 2.221 ( -0.463 -5.181 -1.215) 5.342 2.221 ( 0.463 -5.181 1.215) 5.342 2.476 ( 1.303 -6.157 -1.452) 6.459 2.476 ( -1.303 -6.157 1.452) 6.459 2.779 ( 1.049 4.881 -10.949) 12.034 2.779 ( -1.049 4.881 10.949) 12.034 3.207 ( -0.772 3.474 -3.896) 5.276 3.207 ( 0.772 3.474 3.896) 5.276 3.411 ( -4.771 -2.412 -0.810) 5.407 3.411 ( 4.771 -2.412 0.810) 5.407 3.508 ( 0.684 1.180 -3.662) 3.908 3.508 ( -0.684 1.180 3.662) 3.908 3.630 ( -5.778 7.537 -0.729) 9.525 3.630 ( 5.778 7.537 0.729) 9.525 3.712 ( -2.478 -2.079 -2.277) 3.955 3.712 ( 2.478 -2.079 2.277) 3.955 4.108 ( 6.772 -6.594 -5.916) 11.151 4.108 ( -6.772 -6.594 5.916) 11.151 4.414 ( -2.078 5.675 -3.802) 7.140 4.414 ( 2.078 5.675 3.802) 7.140 4.527 ( 1.495 1.161 -10.553) 10.722 4.527 ( -1.495 1.161 10.553) 10.722 4.663 ( 0.220 -6.057 -5.196) 7.983 4.663 ( -0.220 -6.057 5.196) 7.983 5.028 ( -1.114 1.007 -9.524) 9.641 5.028 ( 1.114 1.007 9.524) 9.641 5.334 ( -0.600 -0.449 -2.247) 2.369 5.334 ( 0.600 -0.449 2.247) 2.369 5.375 ( 4.310 -0.958 -2.836) 5.247 5.375 ( -4.310 -0.958 2.836) 5.247 5.956 ( 2.700 -1.057 -6.359) 6.989 5.956 ( -2.700 -1.057 6.359) 6.989 6.238 ( 4.214 2.405 -6.743) 8.307 6.238 ( -4.214 2.405 6.743) 8.307 6.974 ( -6.742 -2.873 -0.265) 7.334 6.974 ( 6.742 -2.873 0.265) 7.334 7.538 ( -0.973 3.178 -6.918) 7.675 7.538 ( 0.973 3.178 6.918) 7.675 9.691 ( 0.059 -0.583 -0.331) 0.673 9.691 ( -0.059 -0.583 0.331) 0.673 10.548 ( -2.896 -3.623 -0.171) 4.641 10.548 ( 2.896 -3.623 0.171) 4.641 11.158 ( -2.515 -0.867 -4.587) 5.303 11.158 ( 2.515 -0.867 4.587) 5.303 11.616 ( -1.459 1.912 -6.400) 6.837 11.616 ( 1.459 1.912 6.400) 6.837 ======================= Grid point 72 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 -5.964 -11.735) 13.164 1.592 ( 0.000 -1.468 -7.676) 7.815 1.817 ( -0.000 6.183 3.314) 7.015 1.844 ( 0.000 -2.227 -2.893) 3.651 2.063 ( -0.000 -8.569 7.102) 11.130 2.064 ( -0.000 2.752 3.999) 4.855 2.122 ( 0.000 0.056 -3.748) 3.748 2.309 ( -0.000 -1.090 3.791) 3.945 2.363 ( 0.000 -4.582 -3.762) 5.929 2.447 ( 0.000 -0.408 -1.715) 1.763 2.458 ( -0.000 5.436 2.233) 5.877 2.568 ( 0.000 -0.207 -0.589) 0.625 2.722 ( 0.000 -7.468 -10.989) 13.286 2.741 ( 0.000 0.200 -0.303) 0.362 2.876 ( -0.000 -13.318 6.274) 14.722 2.916 ( -0.000 7.990 -0.284) 7.995 3.167 ( -0.000 -1.942 1.988) 2.779 3.379 ( -0.000 12.780 0.386) 12.785 3.492 ( -0.000 1.430 3.013) 3.335 3.520 ( -0.000 -2.341 1.163) 2.614 3.605 ( 0.000 7.459 -1.847) 7.685 3.844 ( 0.000 4.899 -3.904) 6.265 3.957 ( -0.000 11.455 -2.183) 11.661 4.079 ( 0.000 1.272 -8.583) 8.677 4.126 ( 0.000 -4.074 0.258) 4.082 4.269 ( -0.000 -1.687 0.884) 1.905 4.343 ( -0.000 -5.101 1.545) 5.330 4.362 ( -0.000 -5.911 2.951) 6.606 4.425 ( -0.000 7.960 -0.466) 7.973 4.529 ( -0.000 -9.954 8.644) 13.184 4.531 ( -0.000 5.142 0.219) 5.146 4.700 ( 0.000 -4.795 -2.447) 5.383 5.057 ( -0.000 -0.387 1.412) 1.464 5.084 ( -0.000 -0.533 4.274) 4.307 5.176 ( 0.000 -8.425 -0.230) 8.428 5.341 ( 0.000 5.192 -3.705) 6.379 5.393 ( 0.000 2.780 -1.834) 3.331 5.514 ( -0.000 6.276 0.653) 6.310 5.873 ( -0.000 0.399 5.969) 5.983 6.010 ( 0.000 1.824 -1.421) 2.312 6.058 ( 0.000 -5.883 -0.340) 5.893 6.434 ( 0.000 8.462 -4.635) 9.648 6.831 ( 0.000 -12.426 0.480) 12.435 7.042 ( -0.000 -11.190 6.474) 12.928 7.337 ( -0.000 6.733 0.421) 6.747 7.507 ( 0.000 -0.643 -2.674) 2.750 9.713 ( -0.000 0.484 0.207) 0.526 9.721 ( -0.000 0.575 0.151) 0.594 10.631 ( 0.000 -4.297 -0.501) 4.326 10.641 ( -0.000 -3.129 0.781) 3.225 10.977 ( -0.000 -4.352 4.339) 6.146 11.389 ( -0.000 4.814 1.476) 5.035 11.593 ( 0.000 1.827 -1.808) 2.571 11.630 ( 0.000 7.502 -4.156) 8.576 ======================= Grid point 73 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 4.790 -4.790 -12.239) 13.988 1.528 ( 4.736 -4.736 -16.237) 17.564 1.842 ( -2.985 2.985 2.801) 5.066 1.946 ( 0.572 -0.572 2.555) 2.680 1.995 ( 3.328 -3.328 6.540) 8.057 2.090 ( -1.403 1.403 -1.408) 2.433 2.121 ( -0.765 0.765 -0.517) 1.199 2.264 ( -0.753 0.753 1.126) 1.549 2.372 ( 5.213 -5.213 -7.166) 10.282 2.456 ( 1.360 -1.360 -0.324) 1.950 2.489 ( -5.243 5.243 1.181) 7.508 2.501 ( 0.056 -0.056 0.603) 0.608 2.679 ( 8.742 -8.742 5.174) 13.402 2.703 ( 1.216 -1.216 -11.629) 11.756 2.737 ( -1.650 1.650 0.768) 2.456 2.969 ( 2.941 -2.941 -3.146) 5.215 3.209 ( -7.335 7.335 2.823) 10.751 3.402 ( -0.243 0.243 3.072) 3.091 3.502 ( 1.559 -1.559 2.750) 3.525 3.661 ( -5.781 5.781 -0.166) 8.177 3.728 ( -2.760 2.760 -0.905) 4.007 3.906 ( 4.398 -4.398 -6.056) 8.680 4.019 ( -0.139 0.139 -5.486) 5.489 4.031 ( -0.537 0.537 0.733) 1.056 4.191 ( -7.518 7.518 -0.844) 10.666 4.199 ( -3.944 3.944 5.070) 7.537 4.225 ( 3.975 -3.975 -7.707) 9.540 4.254 ( -0.109 0.109 8.386) 8.388 4.446 ( 11.172 -11.172 6.070) 16.925 4.478 ( 3.817 -3.817 -1.963) 5.744 4.613 ( -1.992 1.992 0.177) 2.822 4.835 ( -6.908 6.908 -7.633) 12.398 4.954 ( -2.105 2.105 8.007) 8.542 4.977 ( 2.607 -2.607 -1.454) 3.963 5.128 ( 0.757 -0.757 7.836) 7.908 5.348 ( -3.504 3.504 -2.463) 5.533 5.480 ( -2.769 2.769 0.845) 4.006 5.590 ( -0.936 0.936 -2.130) 2.507 5.905 ( 6.370 -6.370 3.814) 9.783 5.985 ( -0.539 0.539 -1.308) 1.514 6.059 ( -3.411 3.411 1.625) 5.090 6.535 ( -4.326 4.326 -5.501) 8.227 6.618 ( 6.375 -6.375 -0.192) 9.018 6.925 ( 10.437 -10.437 8.603) 17.084 7.391 ( -4.427 4.427 -1.040) 6.347 7.523 ( 1.588 -1.588 -1.240) 2.566 9.721 ( -0.624 0.624 0.356) 0.951 9.725 ( -0.520 0.520 0.170) 0.755 10.524 ( -0.047 0.047 0.195) 0.206 10.631 ( 3.250 -3.250 0.419) 4.615 10.929 ( 2.354 -2.354 3.533) 4.854 11.443 ( -2.192 2.192 0.680) 3.173 11.584 ( -3.563 3.563 -1.665) 5.307 11.769 ( -2.949 2.949 -2.871) 5.063 ======================= Grid point 83 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 0.000 -21.936) 21.936 0.914 ( 0.000 0.000 -21.936) 21.936 1.700 ( 0.000 0.000 -39.853) 39.853 1.912 ( 0.000 0.000 -0.070) 0.070 2.064 ( -0.000 -0.000 4.430) 4.430 2.064 ( -0.000 -0.000 4.430) 4.430 2.096 ( 0.000 0.000 -2.660) 2.660 2.096 ( 0.000 0.000 -2.660) 2.660 2.337 ( 0.000 0.000 -3.450) 3.450 2.337 ( 0.000 0.000 -3.450) 3.450 2.503 ( -0.000 -0.000 0.693) 0.693 2.584 ( -0.000 -0.000 17.283) 17.283 2.621 ( -0.000 -0.000 1.337) 1.337 2.653 ( 0.000 0.000 -5.872) 5.872 2.782 ( -0.000 -0.000 0.988) 0.988 2.782 ( -0.000 -0.000 0.988) 0.988 3.473 ( -0.000 -0.000 4.049) 4.049 3.473 ( -0.000 -0.000 4.049) 4.049 3.624 ( 0.000 0.000 -8.487) 8.487 3.763 ( -0.000 -0.000 0.200) 0.200 3.763 ( -0.000 -0.000 0.200) 0.200 3.877 ( -0.000 -0.000 5.556) 5.556 3.885 ( -0.000 -0.000 1.154) 1.154 4.009 ( 0.000 0.000 -12.089) 12.089 4.090 ( -0.000 -0.000 2.556) 2.556 4.090 ( -0.000 -0.000 2.556) 2.556 4.377 ( -0.000 -0.000 8.688) 8.688 4.377 ( -0.000 -0.000 8.688) 8.688 4.416 ( -0.000 -0.000 5.374) 5.374 4.472 ( 0.000 0.000 -9.219) 9.219 4.682 ( -0.000 -0.000 1.826) 1.826 4.682 ( -0.000 -0.000 1.826) 1.826 4.807 ( 0.000 0.000 -15.106) 15.106 5.183 ( 0.000 0.000 -2.744) 2.744 5.337 ( -0.000 -0.000 11.143) 11.143 5.352 ( 0.000 0.000 -8.573) 8.573 5.352 ( 0.000 0.000 -8.573) 8.573 5.579 ( -0.000 -0.000 9.874) 9.874 6.015 ( -0.000 -0.000 9.864) 9.864 6.044 ( -0.000 -0.000 0.708) 0.708 6.314 ( -0.000 -0.000 5.205) 5.205 6.451 ( -0.000 -0.000 0.200) 0.200 6.451 ( -0.000 -0.000 0.200) 0.200 6.724 ( 0.000 0.000 -1.644) 1.644 7.462 ( 0.000 0.000 -1.440) 1.440 7.462 ( 0.000 0.000 -1.440) 1.440 9.743 ( -0.000 -0.000 0.405) 0.405 9.743 ( -0.000 -0.000 0.405) 0.405 10.529 ( -0.000 -0.000 0.306) 0.306 10.529 ( -0.000 -0.000 0.306) 0.306 10.950 ( -0.000 -0.000 4.669) 4.669 11.460 ( 0.000 0.000 -1.915) 1.915 11.597 ( 0.000 0.000 -2.403) 2.403 11.930 ( -0.000 -0.000 1.638) 1.638 ======================= Grid point 84 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -0.000 14.527 0.000) 14.527 1.566 ( -0.000 15.628 0.000) 15.628 1.722 ( 0.000 -2.569 -0.000) 2.569 1.952 ( -0.000 1.651 0.000) 1.651 2.008 ( 0.000 -2.348 -0.000) 2.348 2.132 ( -0.000 4.322 0.000) 4.322 2.257 ( -0.000 0.106 0.000) 0.106 2.260 ( 0.000 -11.549 -0.000) 11.549 2.311 ( -0.000 5.529 0.000) 5.529 2.462 ( -0.000 6.371 0.000) 6.371 2.470 ( -0.000 0.543 0.000) 0.543 2.546 ( 0.000 -8.092 -0.000) 8.092 2.728 ( -0.000 5.526 0.000) 5.526 2.761 ( -0.000 8.102 0.000) 8.102 2.936 ( -0.000 16.668 0.000) 16.668 3.017 ( 0.000 -13.347 -0.000) 13.347 3.105 ( 0.000 -12.451 -0.000) 12.451 3.269 ( 0.000 -8.075 -0.000) 8.075 3.454 ( -0.000 7.623 0.000) 7.623 3.552 ( -0.000 0.179 0.000) 0.179 3.580 ( 0.000 -7.627 -0.000) 7.627 3.677 ( -0.000 13.371 0.000) 13.371 3.757 ( -0.000 3.112 0.000) 3.112 4.095 ( -0.000 3.817 0.000) 3.817 4.148 ( -0.000 12.507 0.000) 12.507 4.289 ( 0.000 -8.193 -0.000) 8.193 4.359 ( -0.000 1.330 0.000) 1.330 4.431 ( 0.000 -7.975 -0.000) 7.975 4.469 ( 0.000 -0.030 -0.000) 0.030 4.489 ( 0.000 -7.062 -0.000) 7.062 4.543 ( 0.000 -0.621 -0.000) 0.621 4.916 ( 0.000 -3.962 -0.000) 3.962 5.016 ( -0.000 0.042 0.000) 0.042 5.070 ( 0.000 -1.042 -0.000) 1.042 5.301 ( -0.000 1.069 0.000) 1.069 5.372 ( -0.000 7.039 0.000) 7.039 5.390 ( 0.000 -4.965 -0.000) 4.965 5.393 ( 0.000 -6.193 -0.000) 6.193 5.763 ( -0.000 2.989 0.000) 2.989 6.000 ( -0.000 0.854 0.000) 0.854 6.191 ( 0.000 -5.674 -0.000) 5.674 6.273 ( -0.000 8.577 0.000) 8.577 7.069 ( 0.000 -9.692 -0.000) 9.692 7.102 ( -0.000 8.380 0.000) 8.380 7.252 ( 0.000 -6.188 -0.000) 6.188 7.577 ( 0.000 -2.755 -0.000) 2.755 9.710 ( 0.000 -0.341 -0.000) 0.341 9.712 ( -0.000 0.015 0.000) 0.015 10.675 ( 0.000 -0.052 -0.000) 0.052 10.760 ( 0.000 -6.268 -0.000) 6.268 11.001 ( 0.000 -2.933 -0.000) 2.933 11.263 ( -0.000 5.087 0.000) 5.087 11.546 ( -0.000 3.751 0.000) 3.751 11.568 ( -0.000 2.353 0.000) 2.353 ======================= Grid point 85 (35/42) ======================= q-point: (-0.75 -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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -2.864 -7.773 -0.000) 8.284 1.676 ( 0.506 6.751 0.000) 6.770 1.744 ( 1.082 2.419 0.000) 2.650 1.957 ( 1.426 -3.148 -0.000) 3.456 1.957 ( 0.316 -2.223 -0.000) 2.245 2.009 ( 0.188 5.140 0.000) 5.143 2.143 ( -2.366 -0.955 0.000) 2.551 2.252 ( -0.115 0.512 0.000) 0.524 2.334 ( -7.544 6.770 0.000) 10.136 2.473 ( 0.302 -1.219 -0.000) 1.256 2.484 ( 1.255 -1.276 -0.000) 1.789 2.581 ( 3.093 0.496 -0.000) 3.132 2.692 ( -4.856 1.611 0.000) 5.116 2.765 ( -2.011 -5.318 -0.000) 5.685 2.855 ( 3.636 -11.739 -0.000) 12.290 3.011 ( 7.492 2.405 -0.000) 7.869 3.189 ( 4.265 -4.255 -0.000) 6.025 3.407 ( -2.894 -3.662 -0.000) 4.668 3.470 ( 3.456 12.124 0.000) 12.607 3.529 ( 1.516 -2.383 -0.000) 2.824 3.653 ( 1.725 5.198 0.000) 5.477 3.869 ( -0.078 9.976 0.000) 9.977 3.903 ( -6.308 13.953 0.000) 15.313 4.032 ( -5.829 2.315 0.000) 6.272 4.143 ( 2.535 -7.611 -0.000) 8.022 4.208 ( -3.811 -3.576 0.000) 5.226 4.269 ( -7.722 -5.428 0.000) 9.439 4.425 ( 7.252 -2.495 -0.000) 7.669 4.493 ( -5.770 11.969 0.000) 13.287 4.513 ( 4.704 3.283 -0.000) 5.736 4.558 ( 8.442 -4.501 -0.000) 9.567 4.762 ( 2.965 -9.031 -0.000) 9.505 4.867 ( -8.159 -3.923 0.000) 9.053 5.075 ( 2.037 -2.686 -0.000) 3.372 5.206 ( 0.440 -8.059 -0.000) 8.071 5.320 ( -3.752 2.215 0.000) 4.357 5.385 ( -0.239 3.313 0.000) 3.321 5.484 ( -3.633 6.412 0.000) 7.370 5.891 ( 2.274 4.891 0.000) 5.394 6.029 ( 0.945 -0.776 -0.000) 1.223 6.099 ( 5.250 -7.811 -0.000) 9.412 6.418 ( -5.964 9.887 0.000) 11.547 6.812 ( 0.357 -10.379 -0.000) 10.385 7.090 ( 8.318 -10.577 -0.000) 13.456 7.277 ( -4.750 6.741 0.000) 8.246 7.577 ( 3.313 -2.115 -0.000) 3.930 9.703 ( -0.692 0.538 0.000) 0.877 9.712 ( -0.562 0.466 0.000) 0.730 10.556 ( -3.264 -3.105 0.000) 4.505 10.683 ( 0.245 -1.229 -0.000) 1.253 10.949 ( 1.434 -2.894 -0.000) 3.229 11.356 ( -1.665 4.372 0.000) 4.678 11.518 ( -4.381 3.431 0.000) 5.564 11.744 ( 3.214 2.657 -0.000) 4.170 ======================= Grid point 94 (36/42) ======================= q-point: ( 0.75 -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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -0.000 -0.000 -1.634) 1.634 1.688 ( -0.000 -0.000 1.634) 1.634 1.916 ( -0.000 -0.000 -4.448) 4.448 1.916 ( 0.000 0.000 4.448) 4.448 2.034 ( 0.000 0.000 -1.600) 1.600 2.034 ( -0.000 -0.000 1.600) 1.600 2.068 ( -0.000 -0.000 -7.961) 7.961 2.068 ( -0.000 -0.000 7.961) 7.961 2.136 ( -0.000 -0.000 -6.165) 6.165 2.136 ( -0.000 -0.000 6.165) 6.165 2.396 ( -0.000 -0.000 -1.909) 1.909 2.396 ( -0.000 -0.000 1.909) 1.909 2.840 ( -0.000 -0.000 -13.548) 13.548 2.840 ( -0.000 -0.000 13.548) 13.548 3.243 ( -0.000 -0.000 -5.281) 5.281 3.243 ( -0.000 -0.000 5.281) 5.281 3.376 ( -0.000 -0.000 -1.590) 1.590 3.376 ( -0.000 -0.000 1.590) 1.590 3.521 ( 0.000 0.000 -4.945) 4.945 3.521 ( -0.000 -0.000 4.945) 4.945 3.591 ( -0.000 -0.000 -5.658) 5.658 3.591 ( -0.000 -0.000 5.658) 5.658 3.876 ( -0.000 -0.000 -1.543) 1.543 3.876 ( -0.000 -0.000 1.543) 1.543 3.996 ( -0.000 -0.000 -13.300) 13.300 3.996 ( -0.000 -0.000 13.300) 13.300 4.480 ( 0.000 0.000 -11.912) 11.912 4.480 ( -0.000 -0.000 11.912) 11.912 4.491 ( -0.000 -0.000 -5.192) 5.192 4.491 ( -0.000 -0.000 5.192) 5.192 4.628 ( -0.000 -0.000 -0.854) 0.854 4.628 ( 0.000 0.000 0.854) 0.854 5.038 ( -0.000 -0.000 -10.259) 10.259 5.038 ( -0.000 -0.000 10.259) 10.259 5.333 ( -0.000 -0.000 -2.956) 2.956 5.333 ( 0.000 0.000 2.956) 2.956 5.354 ( -0.000 -0.000 -6.138) 6.138 5.354 ( 0.000 0.000 6.138) 6.138 5.940 ( -0.000 -0.000 -7.077) 7.077 5.940 ( -0.000 -0.000 7.077) 7.077 6.271 ( -0.000 -0.000 -10.049) 10.049 6.271 ( -0.000 -0.000 10.049) 10.049 6.940 ( -0.000 -0.000 -0.159) 0.159 6.940 ( 0.000 0.000 0.159) 0.159 7.573 ( -0.000 -0.000 -6.891) 6.891 7.573 ( -0.000 -0.000 6.891) 6.891 9.685 ( -0.000 -0.000 -0.376) 0.376 9.685 ( -0.000 -0.000 0.376) 0.376 10.507 ( -0.000 -0.000 -0.071) 0.071 10.507 ( -0.000 -0.000 0.071) 0.071 11.149 ( -0.000 -0.000 -4.516) 4.516 11.149 ( 0.000 0.000 4.516) 4.516 11.636 ( -0.000 -0.000 -6.702) 6.702 11.636 ( -0.000 -0.000 6.702) 6.702 ======================= Grid point 102 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 -9.114 -15.202) 17.725 1.401 ( 0.000 -11.046 -14.981) 18.613 1.885 ( -0.000 3.139 1.908) 3.674 1.914 ( -0.000 3.768 4.448) 5.830 1.962 ( -0.000 -1.598 6.023) 6.232 2.110 ( -0.000 1.823 -0.313) 1.850 2.126 ( 0.000 0.450 -2.667) 2.705 2.290 ( -0.000 -0.369 4.118) 4.135 2.317 ( 0.000 -1.010 -10.250) 10.300 2.428 ( 0.000 -1.629 -3.795) 4.130 2.510 ( 0.000 -1.832 -0.026) 1.833 2.553 ( -0.000 0.940 2.385) 2.563 2.583 ( -0.000 -9.955 3.686) 10.616 2.683 ( 0.000 1.940 -11.750) 11.909 2.757 ( -0.000 0.322 0.691) 0.762 2.911 ( 0.000 -5.482 -2.979) 6.239 3.336 ( -0.000 11.732 2.788) 12.058 3.417 ( -0.000 -0.978 2.360) 2.554 3.491 ( -0.000 2.221 5.451) 5.886 3.680 ( -0.000 7.578 0.764) 7.617 3.770 ( -0.000 7.339 -0.338) 7.347 3.831 ( 0.000 -3.505 -7.785) 8.538 4.018 ( 0.000 -6.590 -0.132) 6.592 4.064 ( 0.000 -1.424 -3.351) 3.641 4.156 ( -0.000 -4.813 2.190) 5.288 4.241 ( 0.000 -3.260 0.237) 3.268 4.253 ( -0.000 -1.655 4.656) 4.942 4.271 ( -0.000 1.144 5.488) 5.606 4.392 ( -0.000 6.208 1.509) 6.389 4.403 ( 0.000 -9.270 -3.845) 10.035 4.596 ( -0.000 5.825 0.408) 5.840 4.888 ( 0.000 14.162 -5.417) 15.163 4.910 ( 0.000 -11.425 -3.831) 12.050 5.087 ( -0.000 0.811 6.436) 6.487 5.112 ( -0.000 1.064 9.458) 9.517 5.438 ( 0.000 3.459 -3.749) 5.101 5.463 ( 0.000 2.064 -4.057) 4.551 5.574 ( 0.000 -1.930 -2.866) 3.455 5.835 ( -0.000 -2.661 9.574) 9.937 6.003 ( -0.000 0.863 0.307) 0.915 6.096 ( -0.000 6.624 0.297) 6.631 6.554 ( 0.000 0.048 -5.882) 5.882 6.577 ( 0.000 -10.485 0.390) 10.492 6.795 ( -0.000 -8.590 7.719) 11.549 7.450 ( -0.000 3.555 -0.664) 3.616 7.494 ( 0.000 -0.557 -1.437) 1.541 9.727 ( -0.000 0.677 0.299) 0.740 9.732 ( -0.000 0.369 0.288) 0.468 10.553 ( 0.000 -2.697 0.122) 2.700 10.564 ( 0.000 -3.372 0.659) 3.435 10.903 ( -0.000 -2.562 3.341) 4.210 11.466 ( -0.000 2.498 -0.345) 2.521 11.624 ( 0.000 1.022 -1.609) 1.906 11.808 ( -0.000 7.756 -1.302) 7.865 ======================= Grid point 114 (38/42) ======================= q-point: (-0.67 -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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.000 9.164 0.000) 9.164 1.734 ( -0.000 3.421 0.000) 3.421 1.734 ( 0.000 -1.741 -0.000) 1.741 1.913 ( 0.000 -17.369 -0.000) 17.369 1.955 ( 0.000 -2.287 -0.000) 2.287 2.009 ( -0.000 4.601 0.000) 4.601 2.174 ( 0.000 -0.426 -0.000) 0.426 2.254 ( 0.000 -0.388 -0.000) 0.388 2.397 ( 0.000 -3.694 -0.000) 3.694 2.437 ( -0.000 5.789 0.000) 5.789 2.466 ( 0.000 -0.623 -0.000) 0.623 2.570 ( 0.000 -0.236 -0.000) 0.236 2.748 ( -0.000 0.253 0.000) 0.253 2.814 ( 0.000 -14.101 -0.000) 14.101 2.841 ( 0.000 -0.592 -0.000) 0.592 2.911 ( -0.000 5.112 0.000) 5.112 3.149 ( 0.000 -1.646 -0.000) 1.646 3.381 ( -0.000 18.537 0.000) 18.537 3.453 ( 0.000 -4.170 -0.000) 4.170 3.500 ( 0.000 -3.768 -0.000) 3.768 3.626 ( -0.000 7.670 0.000) 7.670 3.889 ( -0.000 8.251 0.000) 8.251 3.975 ( -0.000 10.673 0.000) 10.673 4.124 ( 0.000 -4.452 -0.000) 4.452 4.173 ( 0.000 -0.367 -0.000) 0.367 4.299 ( 0.000 -3.878 -0.000) 3.878 4.309 ( 0.000 -3.927 -0.000) 3.927 4.313 ( 0.000 -5.951 -0.000) 5.951 4.430 ( -0.000 7.922 0.000) 7.922 4.432 ( 0.000 -9.531 -0.000) 9.531 4.545 ( -0.000 10.673 0.000) 10.673 4.730 ( 0.000 -10.962 -0.000) 10.962 5.013 ( -0.000 0.290 0.000) 0.290 5.018 ( 0.000 -2.471 -0.000) 2.471 5.204 ( 0.000 -10.659 -0.000) 10.659 5.390 ( -0.000 5.402 0.000) 5.402 5.404 ( -0.000 4.874 0.000) 4.874 5.524 ( -0.000 6.618 0.000) 6.618 5.798 ( 0.000 -0.326 -0.000) 0.326 6.022 ( -0.000 1.515 0.000) 1.515 6.064 ( 0.000 -5.801 -0.000) 5.801 6.484 ( -0.000 10.285 0.000) 10.285 6.827 ( 0.000 -12.418 -0.000) 12.418 6.975 ( 0.000 -13.602 -0.000) 13.602 7.335 ( -0.000 7.397 0.000) 7.397 7.534 ( 0.000 -1.525 -0.000) 1.525 9.711 ( -0.000 0.436 0.000) 0.436 9.719 ( -0.000 0.510 0.000) 0.510 10.634 ( 0.000 -3.348 -0.000) 3.348 10.638 ( 0.000 -5.033 -0.000) 5.033 10.933 ( 0.000 -3.313 -0.000) 3.313 11.374 ( -0.000 5.123 0.000) 5.123 11.611 ( -0.000 1.702 0.000) 1.702 11.668 ( -0.000 7.214 0.000) 7.214 ======================= Grid point 119 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 3.323 -3.323 -0.000) 4.699 1.794 ( -3.908 3.908 0.000) 5.526 1.794 ( -2.081 2.081 0.000) 2.943 1.811 ( 11.196 -11.196 -0.000) 15.834 1.926 ( 0.729 -0.729 -0.000) 1.031 2.105 ( -1.791 1.791 0.000) 2.533 2.133 ( -1.145 1.145 0.000) 1.620 2.244 ( 0.874 -0.874 -0.000) 1.235 2.439 ( 3.464 -3.464 -0.000) 4.899 2.450 ( 0.211 -0.211 -0.000) 0.298 2.478 ( -5.297 5.297 0.000) 7.491 2.495 ( -0.104 0.104 0.000) 0.147 2.637 ( 7.897 -7.897 -0.000) 11.168 2.729 ( -1.561 1.561 0.000) 2.208 2.833 ( -1.612 1.612 0.000) 2.280 3.005 ( 2.237 -2.237 -0.000) 3.164 3.180 ( -5.490 5.490 0.000) 7.765 3.374 ( -0.297 0.297 0.000) 0.420 3.468 ( 3.008 -3.008 -0.000) 4.254 3.662 ( -5.271 5.271 0.000) 7.454 3.737 ( -2.800 2.800 0.000) 3.960 3.992 ( 4.941 -4.941 -0.000) 6.988 4.015 ( -1.009 1.009 0.000) 1.427 4.079 ( 4.538 -4.538 -0.000) 6.418 4.129 ( -4.140 4.140 0.000) 5.855 4.170 ( -0.410 0.410 0.000) 0.579 4.193 ( -9.998 9.998 0.000) 14.139 4.308 ( 3.708 -3.708 -0.000) 5.245 4.361 ( 12.005 -12.005 -0.000) 16.978 4.588 ( 6.436 -6.436 -0.000) 9.102 4.611 ( -1.821 1.821 0.000) 2.575 4.771 ( -8.732 8.732 0.000) 12.349 4.916 ( -8.591 8.591 0.000) 12.150 5.028 ( 1.208 -1.208 -0.000) 1.709 5.032 ( 6.806 -6.806 -0.000) 9.625 5.402 ( -4.874 4.874 0.000) 6.892 5.457 ( -2.725 2.725 0.000) 3.853 5.597 ( -3.786 3.786 0.000) 5.355 5.874 ( 10.146 -10.146 -0.000) 14.348 5.989 ( -0.774 0.774 0.000) 1.094 6.047 ( -2.917 2.917 0.000) 4.125 6.601 ( -6.613 6.613 0.000) 9.352 6.620 ( 6.466 -6.466 -0.000) 9.144 6.832 ( 12.079 -12.079 -0.000) 17.083 7.401 ( -4.441 4.441 0.000) 6.280 7.536 ( 1.816 -1.816 -0.000) 2.568 9.717 ( -0.635 0.635 0.000) 0.898 9.723 ( -0.457 0.457 0.000) 0.647 10.522 ( -0.037 0.037 0.000) 0.052 10.628 ( 3.499 -3.499 -0.000) 4.949 10.894 ( 2.086 -2.086 -0.000) 2.950 11.436 ( -2.930 2.930 0.000) 4.143 11.599 ( -3.449 3.449 0.000) 4.878 11.795 ( -1.981 1.981 0.000) 2.802 ======================= Grid point 134 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.000 0.000 -15.504) 15.504 1.266 ( 0.000 0.000 -15.504) 15.504 1.911 ( -0.000 -0.000 0.099) 0.099 1.965 ( -0.000 -0.000 5.683) 5.683 1.965 ( -0.000 -0.000 5.683) 5.683 2.137 ( 0.000 0.000 -1.381) 1.381 2.137 ( 0.000 0.000 -1.381) 1.381 2.292 ( 0.000 0.000 -21.707) 21.707 2.301 ( -0.000 -0.000 11.956) 11.956 2.406 ( 0.000 0.000 -3.553) 3.553 2.406 ( 0.000 0.000 -3.553) 3.553 2.492 ( -0.000 -0.000 0.442) 0.442 2.597 ( -0.000 -0.000 1.141) 1.141 2.761 ( -0.000 -0.000 1.167) 1.167 2.761 ( -0.000 -0.000 1.167) 1.167 2.804 ( 0.000 0.000 -11.238) 11.238 3.406 ( -0.000 -0.000 2.702) 2.702 3.406 ( -0.000 -0.000 2.702) 2.702 3.744 ( -0.000 -0.000 8.672) 8.672 3.759 ( -0.000 -0.000 0.434) 0.434 3.759 ( -0.000 -0.000 0.434) 0.434 3.786 ( 0.000 0.000 -8.289) 8.289 3.861 ( -0.000 -0.000 1.131) 1.131 4.046 ( -0.000 -0.000 1.880) 1.880 4.046 ( -0.000 -0.000 1.880) 1.880 4.237 ( -0.000 -0.000 5.803) 5.803 4.237 ( -0.000 -0.000 5.803) 5.803 4.256 ( 0.000 0.000 -13.613) 13.613 4.305 ( -0.000 -0.000 6.166) 6.166 4.629 ( 0.000 0.000 -7.119) 7.119 4.661 ( -0.000 -0.000 0.614) 0.614 4.661 ( -0.000 -0.000 0.614) 0.614 5.085 ( 0.000 0.000 -14.027) 14.027 5.104 ( -0.000 -0.000 10.849) 10.849 5.134 ( -0.000 -0.000 9.705) 9.705 5.477 ( 0.000 0.000 -4.731) 4.731 5.477 ( 0.000 0.000 -4.731) 4.731 5.499 ( 0.000 0.000 -1.229) 1.229 5.815 ( -0.000 -0.000 11.089) 11.089 6.027 ( -0.000 -0.000 1.051) 1.051 6.230 ( -0.000 -0.000 3.498) 3.498 6.448 ( -0.000 -0.000 0.159) 0.159 6.448 ( -0.000 -0.000 0.159) 0.159 6.746 ( 0.000 0.000 -0.779) 0.779 7.487 ( 0.000 0.000 -1.094) 1.094 7.487 ( 0.000 0.000 -1.094) 1.094 9.736 ( -0.000 -0.000 0.338) 0.338 9.736 ( -0.000 -0.000 0.338) 0.338 10.524 ( -0.000 -0.000 0.188) 0.188 10.524 ( -0.000 -0.000 0.188) 0.188 10.874 ( -0.000 -0.000 3.161) 3.161 11.493 ( 0.000 0.000 -1.506) 1.506 11.635 ( 0.000 0.000 -1.523) 1.523 11.901 ( -0.000 -0.000 1.315) 1.315 ======================= Grid point 147 (41/42) ======================= q-point: (-0.58 -0.42 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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.000 -10.445 -0.000) 10.445 1.576 ( 0.000 -12.769 -0.000) 12.769 1.819 ( -0.000 5.798 0.000) 5.798 1.835 ( -0.000 4.924 0.000) 4.924 1.920 ( 0.000 -1.005 -0.000) 1.005 2.110 ( -0.000 3.614 0.000) 3.614 2.158 ( 0.000 -0.791 -0.000) 0.791 2.231 ( 0.000 -2.152 -0.000) 2.152 2.408 ( -0.000 3.834 0.000) 3.834 2.451 ( 0.000 -0.637 -0.000) 0.637 2.513 ( 0.000 -2.502 -0.000) 2.502 2.527 ( 0.000 -2.200 -0.000) 2.200 2.561 ( 0.000 -3.715 -0.000) 3.715 2.750 ( 0.000 -0.077 -0.000) 0.077 2.816 ( 0.000 -4.059 -0.000) 4.059 2.969 ( -0.000 0.708 0.000) 0.708 3.307 ( -0.000 15.170 0.000) 15.170 3.395 ( 0.000 -1.477 -0.000) 1.477 3.419 ( 0.000 -3.273 -0.000) 3.273 3.669 ( -0.000 8.332 0.000) 8.332 3.774 ( -0.000 6.145 0.000) 6.145 3.936 ( 0.000 -4.949 -0.000) 4.949 4.001 ( 0.000 -4.313 -0.000) 4.313 4.089 ( 0.000 -4.951 -0.000) 4.951 4.140 ( 0.000 -8.454 -0.000) 8.454 4.187 ( -0.000 0.014 0.000) 0.014 4.214 ( 0.000 -3.232 -0.000) 3.232 4.218 ( 0.000 -4.696 -0.000) 4.696 4.384 ( -0.000 12.898 0.000) 12.898 4.515 ( 0.000 -8.162 -0.000) 8.162 4.594 ( -0.000 5.688 0.000) 5.688 4.849 ( -0.000 12.214 0.000) 12.214 4.958 ( 0.000 -12.282 -0.000) 12.282 5.007 ( -0.000 1.224 0.000) 1.224 5.067 ( -0.000 6.809 0.000) 6.809 5.488 ( -0.000 3.384 0.000) 3.384 5.500 ( -0.000 2.753 0.000) 2.753 5.638 ( -0.000 3.800 0.000) 3.800 5.696 ( 0.000 -9.224 -0.000) 9.224 6.000 ( -0.000 0.130 0.000) 0.130 6.089 ( -0.000 5.297 0.000) 5.297 6.573 ( 0.000 -10.390 -0.000) 10.390 6.659 ( 0.000 -14.784 -0.000) 14.784 6.675 ( -0.000 6.921 0.000) 6.921 7.457 ( -0.000 3.855 0.000) 3.855 7.508 ( 0.000 -0.891 -0.000) 0.891 9.724 ( -0.000 0.644 0.000) 0.644 9.729 ( -0.000 0.322 0.000) 0.322 10.553 ( 0.000 -2.817 -0.000) 2.817 10.558 ( 0.000 -3.137 -0.000) 3.137 10.870 ( 0.000 -2.323 -0.000) 2.323 11.469 ( -0.000 3.468 0.000) 3.468 11.639 ( -0.000 0.936 0.000) 0.936 11.818 ( -0.000 5.973 0.000) 5.973 ======================= Grid point 178 (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 5.98e-04 5.98e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 0.000 0.000 -0.000) 0.000 1.429 ( 0.000 0.000 -0.000) 0.000 1.895 ( 0.000 0.000 -0.000) 0.000 1.895 ( 0.000 0.000 -0.000) 0.000 1.909 ( 0.000 0.000 -0.000) 0.000 2.149 ( 0.000 0.000 -0.000) 0.000 2.149 ( 0.000 0.000 -0.000) 0.000 2.185 ( 0.000 0.000 -0.000) 0.000 2.444 ( 0.000 0.000 -0.000) 0.000 2.444 ( 0.000 0.000 -0.000) 0.000 2.475 ( 0.000 0.000 -0.000) 0.000 2.488 ( 0.000 0.000 -0.000) 0.000 2.585 ( 0.000 0.000 -0.000) 0.000 2.748 ( 0.000 0.000 -0.000) 0.000 2.748 ( 0.000 0.000 -0.000) 0.000 2.970 ( 0.000 0.000 -0.000) 0.000 3.381 ( 0.000 0.000 -0.000) 0.000 3.381 ( 0.000 0.000 -0.000) 0.000 3.627 ( 0.000 0.000 -0.000) 0.000 3.752 ( 0.000 0.000 -0.000) 0.000 3.752 ( 0.000 0.000 -0.000) 0.000 3.850 ( 0.000 0.000 -0.000) 0.000 3.879 ( 0.000 0.000 -0.000) 0.000 4.028 ( 0.000 0.000 -0.000) 0.000 4.028 ( 0.000 0.000 -0.000) 0.000 4.181 ( 0.000 0.000 -0.000) 0.000 4.181 ( 0.000 0.000 -0.000) 0.000 4.232 ( 0.000 0.000 -0.000) 0.000 4.421 ( 0.000 0.000 -0.000) 0.000 4.656 ( 0.000 0.000 -0.000) 0.000 4.656 ( 0.000 0.000 -0.000) 0.000 4.704 ( 0.000 0.000 -0.000) 0.000 4.953 ( 0.000 0.000 -0.000) 0.000 5.031 ( 0.000 0.000 -0.000) 0.000 5.248 ( -0.000 -0.000 0.000) 0.000 5.521 ( 0.000 0.000 -0.000) 0.000 5.521 ( 0.000 0.000 -0.000) 0.000 5.525 ( 0.000 0.000 -0.000) 0.000 5.679 ( 0.000 0.000 -0.000) 0.000 6.015 ( 0.000 0.000 -0.000) 0.000 6.196 ( 0.000 0.000 -0.000) 0.000 6.446 ( 0.000 0.000 -0.000) 0.000 6.446 ( 0.000 0.000 -0.000) 0.000 6.753 ( 0.000 0.000 -0.000) 0.000 7.498 ( 0.000 0.000 -0.000) 0.000 7.498 ( 0.000 0.000 -0.000) 0.000 9.732 ( 0.000 0.000 -0.000) 0.000 9.732 ( 0.000 0.000 -0.000) 0.000 10.522 ( 0.000 0.000 -0.000) 0.000 10.522 ( 0.000 0.000 -0.000) 0.000 10.844 ( 0.000 0.000 -0.000) 0.000 11.508 ( 0.000 0.000 -0.000) 0.000 11.650 ( 0.000 0.000 -0.000) 0.000 11.887 ( 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 10.0 699.160 699.160 676.054 0.000 -0.000 -0.000 3/15552 20.0 91.231 91.231 77.126 0.000 -0.000 -0.000 3/15552 30.0 29.044 29.044 25.324 0.000 -0.000 -0.000 3/15552 40.0 14.665 14.665 13.124 0.000 -0.000 -0.000 3/15552 50.0 9.364 9.364 8.508 0.000 -0.000 -0.000 3/15552 60.0 6.807 6.807 6.239 0.000 -0.000 -0.000 3/15552 70.0 5.347 5.347 4.927 0.000 -0.000 -0.000 3/15552 80.0 4.413 4.413 4.081 0.000 -0.000 -0.000 3/15552 90.0 3.767 3.767 3.490 0.000 -0.000 -0.000 3/15552 100.0 3.294 3.294 3.055 0.000 -0.000 -0.000 3/15552 110.0 2.932 2.932 2.721 0.000 -0.000 -0.000 3/15552 120.0 2.646 2.646 2.456 0.000 -0.000 -0.000 3/15552 130.0 2.413 2.413 2.241 0.000 -0.000 -0.000 3/15552 140.0 2.220 2.220 2.062 0.000 -0.000 -0.000 3/15552 150.0 2.057 2.057 1.910 0.000 -0.000 -0.000 3/15552 160.0 1.917 1.917 1.781 0.000 -0.000 -0.000 3/15552 170.0 1.796 1.796 1.668 0.000 -0.000 -0.000 3/15552 180.0 1.690 1.690 1.570 0.000 -0.000 -0.000 3/15552 190.0 1.597 1.597 1.482 0.000 -0.000 -0.000 3/15552 200.0 1.513 1.513 1.405 0.000 -0.000 -0.000 3/15552 210.0 1.438 1.438 1.335 0.000 -0.000 -0.000 3/15552 220.0 1.370 1.370 1.272 0.000 -0.000 -0.000 3/15552 230.0 1.309 1.309 1.215 0.000 -0.000 -0.000 3/15552 240.0 1.253 1.253 1.163 0.000 -0.000 -0.000 3/15552 250.0 1.202 1.202 1.116 0.000 -0.000 -0.000 3/15552 260.0 1.154 1.154 1.072 0.000 -0.000 -0.000 3/15552 270.0 1.111 1.111 1.031 0.000 -0.000 -0.000 3/15552 280.0 1.071 1.071 0.994 0.000 -0.000 -0.000 3/15552 290.0 1.033 1.033 0.959 0.000 -0.000 -0.000 3/15552 300.0 0.998 0.998 0.927 0.000 -0.000 -0.000 3/15552 310.0 0.966 0.966 0.897 0.000 -0.000 -0.000 3/15552 320.0 0.935 0.935 0.868 0.000 -0.000 -0.000 3/15552 330.0 0.907 0.907 0.842 0.000 -0.000 -0.000 3/15552 340.0 0.880 0.880 0.817 0.000 -0.000 -0.000 3/15552 350.0 0.854 0.854 0.793 0.000 -0.000 -0.000 3/15552 360.0 0.830 0.830 0.771 0.000 -0.000 -0.000 3/15552 370.0 0.808 0.808 0.750 0.000 -0.000 -0.000 3/15552 380.0 0.787 0.787 0.730 0.000 -0.000 -0.000 3/15552 390.0 0.766 0.766 0.712 0.000 -0.000 -0.000 3/15552 400.0 0.747 0.747 0.694 0.000 -0.000 -0.000 3/15552 410.0 0.729 0.729 0.677 0.000 -0.000 -0.000 3/15552 420.0 0.711 0.711 0.661 0.000 -0.000 -0.000 3/15552 430.0 0.695 0.695 0.645 0.000 -0.000 -0.000 3/15552 440.0 0.679 0.679 0.630 0.000 -0.000 -0.000 3/15552 450.0 0.664 0.664 0.616 0.000 -0.000 -0.000 3/15552 460.0 0.649 0.649 0.603 0.000 -0.000 -0.000 3/15552 470.0 0.636 0.636 0.590 0.000 -0.000 -0.000 3/15552 480.0 0.622 0.622 0.578 0.000 -0.000 -0.000 3/15552 490.0 0.610 0.610 0.566 0.000 -0.000 -0.000 3/15552 500.0 0.597 0.597 0.555 0.000 -0.000 -0.000 3/15552 510.0 0.586 0.586 0.544 0.000 -0.000 -0.000 3/15552 520.0 0.574 0.574 0.533 0.000 -0.000 -0.000 3/15552 530.0 0.564 0.564 0.523 0.000 -0.000 -0.000 3/15552 540.0 0.553 0.553 0.514 0.000 -0.000 -0.000 3/15552 550.0 0.543 0.543 0.504 0.000 -0.000 -0.000 3/15552 560.0 0.533 0.533 0.495 0.000 -0.000 -0.000 3/15552 570.0 0.524 0.524 0.487 0.000 -0.000 -0.000 3/15552 580.0 0.515 0.515 0.478 0.000 -0.000 -0.000 3/15552 590.0 0.506 0.506 0.470 0.000 -0.000 -0.000 3/15552 600.0 0.498 0.498 0.462 0.000 -0.000 -0.000 3/15552 610.0 0.490 0.490 0.455 0.000 -0.000 -0.000 3/15552 620.0 0.482 0.482 0.447 0.000 -0.000 -0.000 3/15552 630.0 0.474 0.474 0.440 0.000 -0.000 -0.000 3/15552 640.0 0.467 0.467 0.433 0.000 -0.000 -0.000 3/15552 650.0 0.460 0.460 0.427 0.000 -0.000 -0.000 3/15552 660.0 0.453 0.453 0.420 0.000 -0.000 -0.000 3/15552 670.0 0.446 0.446 0.414 0.000 -0.000 -0.000 3/15552 680.0 0.439 0.439 0.408 0.000 -0.000 -0.000 3/15552 690.0 0.433 0.433 0.402 0.000 -0.000 -0.000 3/15552 700.0 0.427 0.427 0.396 0.000 -0.000 -0.000 3/15552 710.0 0.421 0.421 0.391 0.000 -0.000 -0.000 3/15552 720.0 0.415 0.415 0.385 0.000 -0.000 -0.000 3/15552 730.0 0.409 0.409 0.380 0.000 -0.000 -0.000 3/15552 740.0 0.404 0.404 0.375 0.000 -0.000 -0.000 3/15552 750.0 0.398 0.398 0.370 0.000 -0.000 -0.000 3/15552 760.0 0.393 0.393 0.365 0.000 -0.000 -0.000 3/15552 770.0 0.388 0.388 0.360 0.000 -0.000 -0.000 3/15552 780.0 0.383 0.383 0.356 0.000 -0.000 -0.000 3/15552 790.0 0.378 0.378 0.351 0.000 -0.000 -0.000 3/15552 800.0 0.374 0.374 0.347 0.000 -0.000 -0.000 3/15552 810.0 0.369 0.369 0.343 0.000 -0.000 -0.000 3/15552 820.0 0.364 0.364 0.338 0.000 -0.000 -0.000 3/15552 830.0 0.360 0.360 0.334 0.000 -0.000 -0.000 3/15552 840.0 0.356 0.356 0.330 0.000 -0.000 -0.000 3/15552 850.0 0.352 0.352 0.327 0.000 -0.000 -0.000 3/15552 860.0 0.348 0.348 0.323 0.000 -0.000 -0.000 3/15552 870.0 0.344 0.344 0.319 0.000 -0.000 -0.000 3/15552 880.0 0.340 0.340 0.315 0.000 -0.000 -0.000 3/15552 890.0 0.336 0.336 0.312 0.000 -0.000 -0.000 3/15552 900.0 0.332 0.332 0.308 0.000 -0.000 -0.000 3/15552 910.0 0.328 0.328 0.305 0.000 -0.000 -0.000 3/15552 920.0 0.325 0.325 0.302 0.000 -0.000 -0.000 3/15552 930.0 0.321 0.321 0.299 0.000 -0.000 -0.000 3/15552 940.0 0.318 0.318 0.295 0.000 -0.000 -0.000 3/15552 950.0 0.315 0.315 0.292 0.000 -0.000 -0.000 3/15552 960.0 0.311 0.311 0.289 0.000 -0.000 -0.000 3/15552 970.0 0.308 0.308 0.286 0.000 -0.000 -0.000 3/15552 980.0 0.305 0.305 0.283 0.000 -0.000 -0.000 3/15552 990.0 0.302 0.302 0.280 0.000 -0.000 -0.000 3/15552 1000.0 0.299 0.299 0.278 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 2026-01-08 02:06:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|