----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:41:19]------------------------- 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/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.076357705000000 2.076357705000000 15.015213234999999 b 2.076357705000000 -2.076357705000000 15.015213234999999 c 2.076357705000000 2.076357705000000 -15.015213234999999 Atomic positions (fractional): *1 Ba 0.56868659286951 0.56868659286951 0.00000000000000 137.327 *2 Ba 0.29655057319724 0.29655057319724 0.00000000000000 137.327 3 Ba 0.70344942680276 0.70344942680276 0.00000000000000 137.327 4 Ba 0.43131340713049 0.43131340713049 0.00000000000000 137.327 *5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 *6 Hf 0.13922523740377 0.13922523740377 0.00000000000000 178.490 7 Hf 0.86077476259623 0.86077476259623 0.00000000000000 178.490 *8 O 0.06920701972384 0.06920701972384 0.00000000000000 15.999 *9 O 0.20802097964371 0.20802097964371 0.00000000000000 15.999 10 O 0.79197902035628 0.79197902035628 0.00000000000000 15.999 11 O 0.93079298027616 0.93079298027616 0.00000000000000 15.999 *12 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 *13 O 0.36162651344309 0.86162651344309 0.50000000000000 15.999 14 O 0.63837348655691 0.13837348655691 0.50000000000000 15.999 15 O 0.13837348655691 0.63837348655691 0.50000000000000 15.999 16 O 0.86162651344309 0.36162651344309 0.50000000000000 15.999 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.152715410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.152715410000001 0.000000000000000 c 0.000000000000000 0.000000000000000 30.030426469999998 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.06868659286951 137.327 > 1 *2 Ba 0.00000000000000 0.00000000000000 0.29655057319724 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.20344942680276 137.327 > 3 4 Ba 0.00000000000000 0.00000000000000 0.43131340713049 137.327 > 4 5 Ba 0.00000000000000 0.00000000000000 0.56868659286951 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.79655057319724 137.327 > 2 7 Ba 0.00000000000000 0.00000000000000 0.70344942680276 137.327 > 3 8 Ba 0.50000000000000 0.50000000000000 0.93131340713049 137.327 > 4 *9 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 5 *10 Hf 0.00000000000000 0.00000000000000 0.13922523740377 178.490 > 6 11 Hf 0.50000000000000 0.50000000000000 0.36077476259623 178.490 > 7 12 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 5 13 Hf 0.50000000000000 0.50000000000000 0.63922523740377 178.490 > 6 14 Hf 0.00000000000000 0.00000000000000 0.86077476259623 178.490 > 7 *15 O 0.00000000000000 0.00000000000000 0.06920701972384 15.999 > 8 *16 O 0.00000000000000 0.00000000000000 0.20802097964371 15.999 > 9 17 O 0.50000000000000 0.50000000000000 0.29197902035628 15.999 > 10 18 O 0.50000000000000 0.50000000000000 0.43079298027616 15.999 > 11 *19 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 12 *20 O 0.50000000000000 0.00000000000000 0.36162651344309 15.999 > 13 21 O 0.00000000000000 0.50000000000000 0.13837348655691 15.999 > 14 22 O 0.50000000000000 0.00000000000000 0.13837348655691 15.999 > 15 23 O 0.00000000000000 0.50000000000000 0.36162651344309 15.999 > 16 24 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 17 25 O 0.50000000000000 0.50000000000000 0.56920701972384 15.999 > 8 26 O 0.50000000000000 0.50000000000000 0.70802097964372 15.999 > 9 27 O 0.00000000000000 0.00000000000000 0.79197902035628 15.999 > 10 28 O 0.00000000000000 0.00000000000000 0.93079298027616 15.999 > 11 29 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 12 30 O 0.00000000000000 0.50000000000000 0.86162651344310 15.999 > 13 31 O 0.50000000000000 0.00000000000000 0.63837348655690 15.999 > 14 32 O 0.00000000000000 0.50000000000000 0.63837348655690 15.999 > 15 33 O 0.50000000000000 0.00000000000000 0.86162651344310 15.999 > 16 34 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.305430820000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.305430820000002 0.000000000000000 c 0.000000000000000 0.000000000000000 30.030426469999998 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.06868659286951 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.06868659286951 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.06868659286951 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.06868659286951 137.327 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.29655057319724 137.327 > 2 6 Ba 0.50000000000000 0.00000000000000 0.29655057319724 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.29655057319724 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.29655057319724 137.327 > 2 9 Ba 0.25000000000000 0.25000000000000 0.20344942680276 137.327 > 3 10 Ba 0.75000000000000 0.25000000000000 0.20344942680276 137.327 > 3 11 Ba 0.25000000000000 0.75000000000000 0.20344942680276 137.327 > 3 12 Ba 0.75000000000000 0.75000000000000 0.20344942680276 137.327 > 3 13 Ba 0.00000000000000 0.00000000000000 0.43131340713049 137.327 > 4 14 Ba 0.50000000000000 0.00000000000000 0.43131340713049 137.327 > 4 15 Ba 0.00000000000000 0.50000000000000 0.43131340713049 137.327 > 4 16 Ba 0.50000000000000 0.50000000000000 0.43131340713049 137.327 > 4 17 Ba 0.00000000000000 0.00000000000000 0.56868659286951 137.327 > 1 18 Ba 0.50000000000000 0.00000000000000 0.56868659286951 137.327 > 1 19 Ba 0.00000000000000 0.50000000000000 0.56868659286951 137.327 > 1 20 Ba 0.50000000000000 0.50000000000000 0.56868659286951 137.327 > 1 21 Ba 0.25000000000000 0.25000000000000 0.79655057319724 137.327 > 2 22 Ba 0.75000000000000 0.25000000000000 0.79655057319724 137.327 > 2 23 Ba 0.25000000000000 0.75000000000000 0.79655057319724 137.327 > 2 24 Ba 0.75000000000000 0.75000000000000 0.79655057319724 137.327 > 2 25 Ba 0.00000000000000 0.00000000000000 0.70344942680276 137.327 > 3 26 Ba 0.50000000000000 0.00000000000000 0.70344942680276 137.327 > 3 27 Ba 0.00000000000000 0.50000000000000 0.70344942680276 137.327 > 3 28 Ba 0.50000000000000 0.50000000000000 0.70344942680276 137.327 > 3 29 Ba 0.25000000000000 0.25000000000000 0.93131340713049 137.327 > 4 30 Ba 0.75000000000000 0.25000000000000 0.93131340713049 137.327 > 4 31 Ba 0.25000000000000 0.75000000000000 0.93131340713049 137.327 > 4 32 Ba 0.75000000000000 0.75000000000000 0.93131340713049 137.327 > 4 *33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 5 34 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 5 35 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 5 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 5 *37 Hf 0.00000000000000 0.00000000000000 0.13922523740377 178.490 > 6 38 Hf 0.50000000000000 0.00000000000000 0.13922523740377 178.490 > 6 39 Hf 0.00000000000000 0.50000000000000 0.13922523740377 178.490 > 6 40 Hf 0.50000000000000 0.50000000000000 0.13922523740377 178.490 > 6 41 Hf 0.25000000000000 0.25000000000000 0.36077476259623 178.490 > 7 42 Hf 0.75000000000000 0.25000000000000 0.36077476259623 178.490 > 7 43 Hf 0.25000000000000 0.75000000000000 0.36077476259623 178.490 > 7 44 Hf 0.75000000000000 0.75000000000000 0.36077476259623 178.490 > 7 45 Hf 0.25000000000000 0.25000000000000 0.50000000000000 178.490 > 5 46 Hf 0.75000000000000 0.25000000000000 0.50000000000000 178.490 > 5 47 Hf 0.25000000000000 0.75000000000000 0.50000000000000 178.490 > 5 48 Hf 0.75000000000000 0.75000000000000 0.50000000000000 178.490 > 5 49 Hf 0.25000000000000 0.25000000000000 0.63922523740377 178.490 > 6 50 Hf 0.75000000000000 0.25000000000000 0.63922523740377 178.490 > 6 51 Hf 0.25000000000000 0.75000000000000 0.63922523740377 178.490 > 6 52 Hf 0.75000000000000 0.75000000000000 0.63922523740377 178.490 > 6 53 Hf 0.00000000000000 0.00000000000000 0.86077476259623 178.490 > 7 54 Hf 0.50000000000000 0.00000000000000 0.86077476259623 178.490 > 7 55 Hf 0.00000000000000 0.50000000000000 0.86077476259623 178.490 > 7 56 Hf 0.50000000000000 0.50000000000000 0.86077476259623 178.490 > 7 *57 O 0.00000000000000 0.00000000000000 0.06920701972384 15.999 > 8 58 O 0.50000000000000 0.00000000000000 0.06920701972384 15.999 > 8 59 O 0.00000000000000 0.50000000000000 0.06920701972384 15.999 > 8 60 O 0.50000000000000 0.50000000000000 0.06920701972384 15.999 > 8 *61 O 0.00000000000000 0.00000000000000 0.20802097964371 15.999 > 9 62 O 0.50000000000000 0.00000000000000 0.20802097964371 15.999 > 9 63 O 0.00000000000000 0.50000000000000 0.20802097964371 15.999 > 9 64 O 0.50000000000000 0.50000000000000 0.20802097964371 15.999 > 9 65 O 0.25000000000000 0.25000000000000 0.29197902035628 15.999 > 10 66 O 0.75000000000000 0.25000000000000 0.29197902035628 15.999 > 10 67 O 0.25000000000000 0.75000000000000 0.29197902035628 15.999 > 10 68 O 0.75000000000000 0.75000000000000 0.29197902035628 15.999 > 10 69 O 0.25000000000000 0.25000000000000 0.43079298027616 15.999 > 11 70 O 0.75000000000000 0.25000000000000 0.43079298027616 15.999 > 11 71 O 0.25000000000000 0.75000000000000 0.43079298027616 15.999 > 11 72 O 0.75000000000000 0.75000000000000 0.43079298027616 15.999 > 11 *73 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 12 74 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 12 75 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 12 76 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 *77 O 0.25000000000000 0.00000000000000 0.36162651344309 15.999 > 13 78 O 0.75000000000000 0.00000000000000 0.36162651344309 15.999 > 13 79 O 0.25000000000000 0.50000000000000 0.36162651344309 15.999 > 13 80 O 0.75000000000000 0.50000000000000 0.36162651344309 15.999 > 13 81 O 0.00000000000000 0.25000000000000 0.13837348655691 15.999 > 14 82 O 0.50000000000000 0.25000000000000 0.13837348655691 15.999 > 14 83 O 0.00000000000000 0.75000000000000 0.13837348655691 15.999 > 14 84 O 0.50000000000000 0.75000000000000 0.13837348655691 15.999 > 14 85 O 0.25000000000000 0.00000000000000 0.13837348655691 15.999 > 15 86 O 0.75000000000000 0.00000000000000 0.13837348655691 15.999 > 15 87 O 0.25000000000000 0.50000000000000 0.13837348655691 15.999 > 15 88 O 0.75000000000000 0.50000000000000 0.13837348655691 15.999 > 15 89 O 0.00000000000000 0.25000000000000 0.36162651344309 15.999 > 16 90 O 0.50000000000000 0.25000000000000 0.36162651344309 15.999 > 16 91 O 0.00000000000000 0.75000000000000 0.36162651344309 15.999 > 16 92 O 0.50000000000000 0.75000000000000 0.36162651344309 15.999 > 16 93 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 17 94 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 17 95 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 17 96 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 17 97 O 0.25000000000000 0.25000000000000 0.56920701972384 15.999 > 8 98 O 0.75000000000000 0.25000000000000 0.56920701972384 15.999 > 8 99 O 0.25000000000000 0.75000000000000 0.56920701972384 15.999 > 8 100 O 0.75000000000000 0.75000000000000 0.56920701972384 15.999 > 8 101 O 0.25000000000000 0.25000000000000 0.70802097964372 15.999 > 9 102 O 0.75000000000000 0.25000000000000 0.70802097964372 15.999 > 9 103 O 0.25000000000000 0.75000000000000 0.70802097964372 15.999 > 9 104 O 0.75000000000000 0.75000000000000 0.70802097964372 15.999 > 9 105 O 0.00000000000000 0.00000000000000 0.79197902035628 15.999 > 10 106 O 0.50000000000000 0.00000000000000 0.79197902035628 15.999 > 10 107 O 0.00000000000000 0.50000000000000 0.79197902035628 15.999 > 10 108 O 0.50000000000000 0.50000000000000 0.79197902035628 15.999 > 10 109 O 0.00000000000000 0.00000000000000 0.93079298027616 15.999 > 11 110 O 0.50000000000000 0.00000000000000 0.93079298027616 15.999 > 11 111 O 0.00000000000000 0.50000000000000 0.93079298027616 15.999 > 11 112 O 0.50000000000000 0.50000000000000 0.93079298027616 15.999 > 11 113 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 12 114 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 12 115 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 12 116 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 12 117 O 0.00000000000000 0.25000000000000 0.86162651344310 15.999 > 13 118 O 0.50000000000000 0.25000000000000 0.86162651344310 15.999 > 13 119 O 0.00000000000000 0.75000000000000 0.86162651344310 15.999 > 13 120 O 0.50000000000000 0.75000000000000 0.86162651344310 15.999 > 13 121 O 0.25000000000000 0.00000000000000 0.63837348655690 15.999 > 14 122 O 0.75000000000000 0.00000000000000 0.63837348655690 15.999 > 14 123 O 0.25000000000000 0.50000000000000 0.63837348655690 15.999 > 14 124 O 0.75000000000000 0.50000000000000 0.63837348655690 15.999 > 14 125 O 0.00000000000000 0.25000000000000 0.63837348655690 15.999 > 15 126 O 0.50000000000000 0.25000000000000 0.63837348655690 15.999 > 15 127 O 0.00000000000000 0.75000000000000 0.63837348655690 15.999 > 15 128 O 0.50000000000000 0.75000000000000 0.63837348655690 15.999 > 15 129 O 0.25000000000000 0.00000000000000 0.86162651344310 15.999 > 16 130 O 0.75000000000000 0.00000000000000 0.86162651344310 15.999 > 16 131 O 0.25000000000000 0.50000000000000 0.86162651344310 15.999 > 16 132 O 0.75000000000000 0.50000000000000 0.86162651344310 15.999 > 16 133 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 17 134 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 17 135 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 17 136 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5941376 0.0000000 0.0000000 0.0000000 4.5941376 0.0000000 0.0000000 0.0000000 4.6104165 -------------------------- Born effective charges -------------------------- 1 Ba 2.7685976 0.0000000 0.0000000 0.0000000 2.7685976 0.0000000 0.0000000 0.0000000 2.6833744 2 Ba 2.5533535 0.0000000 0.0000000 0.0000000 2.5533535 0.0000000 0.0000000 0.0000000 2.9803046 3 Ba 2.5533535 0.0000000 0.0000000 0.0000000 2.5533535 0.0000000 0.0000000 0.0000000 2.9803046 4 Ba 2.7685976 0.0000000 0.0000000 0.0000000 2.7685976 0.0000000 0.0000000 0.0000000 2.6833744 5 Hf 5.8049792 0.0000000 0.0000000 0.0000000 5.8049792 0.0000000 0.0000000 0.0000000 5.6428861 6 Hf 5.7240554 0.0000000 0.0000000 0.0000000 5.7240554 0.0000000 0.0000000 0.0000000 5.3887612 7 Hf 5.7240554 0.0000000 0.0000000 0.0000000 5.7240554 0.0000000 0.0000000 0.0000000 5.3887612 8 O -2.0317236 0.0000000 0.0000000 0.0000000 -2.0317236 0.0000000 0.0000000 0.0000000 -4.4128616 9 O -2.1035599 0.0000000 0.0000000 0.0000000 -2.1035599 0.0000000 0.0000000 0.0000000 -3.7184423 10 O -2.1035599 0.0000000 0.0000000 0.0000000 -2.1035599 0.0000000 0.0000000 0.0000000 -3.7184423 11 O -2.0317236 0.0000000 0.0000000 0.0000000 -2.0317236 0.0000000 0.0000000 0.0000000 -4.4128616 12 O -4.5489929 0.0000000 0.0000000 0.0000000 -2.0253196 0.0000000 0.0000000 0.0000000 -1.9500927 13 O -2.0341614 0.0000000 0.0000000 0.0000000 -4.4918949 0.0000000 0.0000000 0.0000000 -1.8962434 14 O -2.0341614 0.0000000 0.0000000 0.0000000 -4.4918949 0.0000000 0.0000000 0.0000000 -1.8962434 15 O -4.4918949 0.0000000 0.0000000 0.0000000 -2.0341614 0.0000000 0.0000000 0.0000000 -1.8962434 16 O -4.4918949 0.0000000 0.0000000 0.0000000 -2.0341614 0.0000000 0.0000000 0.0000000 -1.8962434 17 O -2.0253196 0.0000000 0.0000000 0.0000000 -4.5489929 0.0000000 0.0000000 0.0000000 -1.9500927 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 12858/12858 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 883 Number of blocks in projector: 890 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 381 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 13 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (883, 865), data: False |-- (1, 1), data: True |-- (13, 13), data: True |-- (35, 35), data: True |-- (204, 204), data: True |-- (249, 241), data: True |-- (381, 371), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.972 Solver_block: 160 / 160 - Time: 0.639 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.631 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 408/408 Permutation basis: 12858/12858 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 883 Number of blocks in projector: 890 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 381 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 13 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (883, 865), data: False |-- (1, 1), data: True |-- (13, 13), data: True |-- (35, 35), data: True |-- (204, 204), data: True |-- (249, 241), data: True |-- (381, 371), 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 2026-01-09 03:41:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:41:30]------------------------- 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/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.076357705000000 2.076357705000000 15.015213234999999 b 2.076357705000000 -2.076357705000000 15.015213234999999 c 2.076357705000000 2.076357705000000 -15.015213234999999 Atomic positions (fractional): 1 Ba 0.56868659286951 0.56868659286951 0.00000000000000 137.327 2 Ba 0.29655057319724 0.29655057319724 0.00000000000000 137.327 3 Ba 0.70344942680276 0.70344942680276 0.00000000000000 137.327 4 Ba 0.43131340713049 0.43131340713049 0.00000000000000 137.327 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 6 Hf 0.13922523740377 0.13922523740377 0.00000000000000 178.490 7 Hf 0.86077476259623 0.86077476259623 0.00000000000000 178.490 8 O 0.06920701972384 0.06920701972384 0.00000000000000 15.999 9 O 0.20802097964371 0.20802097964371 0.00000000000000 15.999 10 O 0.79197902035628 0.79197902035628 0.00000000000000 15.999 11 O 0.93079298027616 0.93079298027616 0.00000000000000 15.999 12 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 13 O 0.36162651344309 0.86162651344309 0.50000000000000 15.999 14 O 0.63837348655691 0.13837348655691 0.50000000000000 15.999 15 O 0.13837348655691 0.63837348655691 0.50000000000000 15.999 16 O 0.86162651344309 0.36162651344309 0.50000000000000 15.999 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.305430820000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.305430820000002 0.000000000000000 c 0.000000000000000 0.000000000000000 30.030426469999998 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.06868659286951 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.06868659286951 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.06868659286951 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.06868659286951 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.29655057319724 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.29655057319724 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.29655057319724 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.29655057319724 137.327 > 5 9 Ba 0.25000000000000 0.25000000000000 0.20344942680276 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.20344942680276 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.20344942680276 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.20344942680276 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.43131340713049 137.327 > 13 14 Ba 0.50000000000000 0.00000000000000 0.43131340713049 137.327 > 13 15 Ba 0.00000000000000 0.50000000000000 0.43131340713049 137.327 > 13 16 Ba 0.50000000000000 0.50000000000000 0.43131340713049 137.327 > 13 17 Ba 0.00000000000000 0.00000000000000 0.56868659286951 137.327 > 1 18 Ba 0.50000000000000 0.00000000000000 0.56868659286951 137.327 > 1 19 Ba 0.00000000000000 0.50000000000000 0.56868659286951 137.327 > 1 20 Ba 0.50000000000000 0.50000000000000 0.56868659286951 137.327 > 1 21 Ba 0.25000000000000 0.25000000000000 0.79655057319724 137.327 > 5 22 Ba 0.75000000000000 0.25000000000000 0.79655057319724 137.327 > 5 23 Ba 0.25000000000000 0.75000000000000 0.79655057319724 137.327 > 5 24 Ba 0.75000000000000 0.75000000000000 0.79655057319724 137.327 > 5 25 Ba 0.00000000000000 0.00000000000000 0.70344942680276 137.327 > 9 26 Ba 0.50000000000000 0.00000000000000 0.70344942680276 137.327 > 9 27 Ba 0.00000000000000 0.50000000000000 0.70344942680276 137.327 > 9 28 Ba 0.50000000000000 0.50000000000000 0.70344942680276 137.327 > 9 29 Ba 0.25000000000000 0.25000000000000 0.93131340713049 137.327 > 13 30 Ba 0.75000000000000 0.25000000000000 0.93131340713049 137.327 > 13 31 Ba 0.25000000000000 0.75000000000000 0.93131340713049 137.327 > 13 32 Ba 0.75000000000000 0.75000000000000 0.93131340713049 137.327 > 13 33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 33 34 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 33 35 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 33 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 33 37 Hf 0.00000000000000 0.00000000000000 0.13922523740377 178.490 > 37 38 Hf 0.50000000000000 0.00000000000000 0.13922523740377 178.490 > 37 39 Hf 0.00000000000000 0.50000000000000 0.13922523740377 178.490 > 37 40 Hf 0.50000000000000 0.50000000000000 0.13922523740377 178.490 > 37 41 Hf 0.25000000000000 0.25000000000000 0.36077476259623 178.490 > 41 42 Hf 0.75000000000000 0.25000000000000 0.36077476259623 178.490 > 41 43 Hf 0.25000000000000 0.75000000000000 0.36077476259623 178.490 > 41 44 Hf 0.75000000000000 0.75000000000000 0.36077476259623 178.490 > 41 45 Hf 0.25000000000000 0.25000000000000 0.50000000000000 178.490 > 33 46 Hf 0.75000000000000 0.25000000000000 0.50000000000000 178.490 > 33 47 Hf 0.25000000000000 0.75000000000000 0.50000000000000 178.490 > 33 48 Hf 0.75000000000000 0.75000000000000 0.50000000000000 178.490 > 33 49 Hf 0.25000000000000 0.25000000000000 0.63922523740377 178.490 > 37 50 Hf 0.75000000000000 0.25000000000000 0.63922523740377 178.490 > 37 51 Hf 0.25000000000000 0.75000000000000 0.63922523740377 178.490 > 37 52 Hf 0.75000000000000 0.75000000000000 0.63922523740377 178.490 > 37 53 Hf 0.00000000000000 0.00000000000000 0.86077476259623 178.490 > 41 54 Hf 0.50000000000000 0.00000000000000 0.86077476259623 178.490 > 41 55 Hf 0.00000000000000 0.50000000000000 0.86077476259623 178.490 > 41 56 Hf 0.50000000000000 0.50000000000000 0.86077476259623 178.490 > 41 57 O 0.00000000000000 0.00000000000000 0.06920701972384 15.999 > 57 58 O 0.50000000000000 0.00000000000000 0.06920701972384 15.999 > 57 59 O 0.00000000000000 0.50000000000000 0.06920701972384 15.999 > 57 60 O 0.50000000000000 0.50000000000000 0.06920701972384 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.20802097964371 15.999 > 61 62 O 0.50000000000000 0.00000000000000 0.20802097964371 15.999 > 61 63 O 0.00000000000000 0.50000000000000 0.20802097964371 15.999 > 61 64 O 0.50000000000000 0.50000000000000 0.20802097964371 15.999 > 61 65 O 0.25000000000000 0.25000000000000 0.29197902035628 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.29197902035628 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.29197902035628 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.29197902035628 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.43079298027616 15.999 > 69 70 O 0.75000000000000 0.25000000000000 0.43079298027616 15.999 > 69 71 O 0.25000000000000 0.75000000000000 0.43079298027616 15.999 > 69 72 O 0.75000000000000 0.75000000000000 0.43079298027616 15.999 > 69 73 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 73 76 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 73 77 O 0.25000000000000 0.00000000000000 0.36162651344309 15.999 > 77 78 O 0.75000000000000 0.00000000000000 0.36162651344309 15.999 > 77 79 O 0.25000000000000 0.50000000000000 0.36162651344309 15.999 > 77 80 O 0.75000000000000 0.50000000000000 0.36162651344309 15.999 > 77 81 O 0.00000000000000 0.25000000000000 0.13837348655691 15.999 > 81 82 O 0.50000000000000 0.25000000000000 0.13837348655691 15.999 > 81 83 O 0.00000000000000 0.75000000000000 0.13837348655691 15.999 > 81 84 O 0.50000000000000 0.75000000000000 0.13837348655691 15.999 > 81 85 O 0.25000000000000 0.00000000000000 0.13837348655691 15.999 > 85 86 O 0.75000000000000 0.00000000000000 0.13837348655691 15.999 > 85 87 O 0.25000000000000 0.50000000000000 0.13837348655691 15.999 > 85 88 O 0.75000000000000 0.50000000000000 0.13837348655691 15.999 > 85 89 O 0.00000000000000 0.25000000000000 0.36162651344309 15.999 > 89 90 O 0.50000000000000 0.25000000000000 0.36162651344309 15.999 > 89 91 O 0.00000000000000 0.75000000000000 0.36162651344309 15.999 > 89 92 O 0.50000000000000 0.75000000000000 0.36162651344309 15.999 > 89 93 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 93 94 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 93 95 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 93 96 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 93 97 O 0.25000000000000 0.25000000000000 0.56920701972384 15.999 > 57 98 O 0.75000000000000 0.25000000000000 0.56920701972384 15.999 > 57 99 O 0.25000000000000 0.75000000000000 0.56920701972384 15.999 > 57 100 O 0.75000000000000 0.75000000000000 0.56920701972384 15.999 > 57 101 O 0.25000000000000 0.25000000000000 0.70802097964372 15.999 > 61 102 O 0.75000000000000 0.25000000000000 0.70802097964372 15.999 > 61 103 O 0.25000000000000 0.75000000000000 0.70802097964372 15.999 > 61 104 O 0.75000000000000 0.75000000000000 0.70802097964372 15.999 > 61 105 O 0.00000000000000 0.00000000000000 0.79197902035628 15.999 > 65 106 O 0.50000000000000 0.00000000000000 0.79197902035628 15.999 > 65 107 O 0.00000000000000 0.50000000000000 0.79197902035628 15.999 > 65 108 O 0.50000000000000 0.50000000000000 0.79197902035628 15.999 > 65 109 O 0.00000000000000 0.00000000000000 0.93079298027616 15.999 > 69 110 O 0.50000000000000 0.00000000000000 0.93079298027616 15.999 > 69 111 O 0.00000000000000 0.50000000000000 0.93079298027616 15.999 > 69 112 O 0.50000000000000 0.50000000000000 0.93079298027616 15.999 > 69 113 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 73 114 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 73 115 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 73 116 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 73 117 O 0.00000000000000 0.25000000000000 0.86162651344310 15.999 > 77 118 O 0.50000000000000 0.25000000000000 0.86162651344310 15.999 > 77 119 O 0.00000000000000 0.75000000000000 0.86162651344310 15.999 > 77 120 O 0.50000000000000 0.75000000000000 0.86162651344310 15.999 > 77 121 O 0.25000000000000 0.00000000000000 0.63837348655690 15.999 > 81 122 O 0.75000000000000 0.00000000000000 0.63837348655690 15.999 > 81 123 O 0.25000000000000 0.50000000000000 0.63837348655690 15.999 > 81 124 O 0.75000000000000 0.50000000000000 0.63837348655690 15.999 > 81 125 O 0.00000000000000 0.25000000000000 0.63837348655690 15.999 > 85 126 O 0.50000000000000 0.25000000000000 0.63837348655690 15.999 > 85 127 O 0.00000000000000 0.75000000000000 0.63837348655690 15.999 > 85 128 O 0.50000000000000 0.75000000000000 0.63837348655690 15.999 > 85 129 O 0.25000000000000 0.00000000000000 0.86162651344310 15.999 > 89 130 O 0.75000000000000 0.00000000000000 0.86162651344310 15.999 > 89 131 O 0.25000000000000 0.50000000000000 0.86162651344310 15.999 > 89 132 O 0.75000000000000 0.50000000000000 0.86162651344310 15.999 > 89 133 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 93 134 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 93 135 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 93 136 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5941376 0.0000000 0.0000000 0.0000000 4.5941376 0.0000000 0.0000000 0.0000000 4.6104165 -------------------------- Born effective charges -------------------------- 1 Ba 2.7685976 0.0000000 0.0000000 0.0000000 2.7685976 0.0000000 0.0000000 0.0000000 2.6833744 2 Ba 2.5533535 0.0000000 0.0000000 0.0000000 2.5533535 0.0000000 0.0000000 0.0000000 2.9803046 3 Ba 2.5533535 0.0000000 0.0000000 0.0000000 2.5533535 0.0000000 0.0000000 0.0000000 2.9803046 4 Ba 2.7685976 0.0000000 0.0000000 0.0000000 2.7685976 0.0000000 0.0000000 0.0000000 2.6833744 5 Hf 5.8049792 0.0000000 0.0000000 0.0000000 5.8049792 0.0000000 0.0000000 0.0000000 5.6428861 6 Hf 5.7240554 0.0000000 0.0000000 0.0000000 5.7240554 0.0000000 0.0000000 0.0000000 5.3887612 7 Hf 5.7240554 0.0000000 0.0000000 0.0000000 5.7240554 0.0000000 0.0000000 0.0000000 5.3887612 8 O -2.0317236 0.0000000 0.0000000 0.0000000 -2.0317236 0.0000000 0.0000000 0.0000000 -4.4128616 9 O -2.1035599 0.0000000 0.0000000 0.0000000 -2.1035599 0.0000000 0.0000000 0.0000000 -3.7184423 10 O -2.1035599 0.0000000 0.0000000 0.0000000 -2.1035599 0.0000000 0.0000000 0.0000000 -3.7184423 11 O -2.0317236 0.0000000 0.0000000 0.0000000 -2.0317236 0.0000000 0.0000000 0.0000000 -4.4128616 12 O -4.5489929 0.0000000 0.0000000 0.0000000 -2.0253196 0.0000000 0.0000000 0.0000000 -1.9500927 13 O -2.0341614 0.0000000 0.0000000 0.0000000 -4.4918949 0.0000000 0.0000000 0.0000000 -1.8962434 14 O -2.0341614 0.0000000 0.0000000 0.0000000 -4.4918949 0.0000000 0.0000000 0.0000000 -1.8962434 15 O -4.4918949 0.0000000 0.0000000 0.0000000 -2.0341614 0.0000000 0.0000000 0.0000000 -1.8962434 16 O -4.4918949 0.0000000 0.0000000 0.0000000 -2.0341614 0.0000000 0.0000000 0.0000000 -1.8962434 17 O -2.0253196 0.0000000 0.0000000 0.0000000 -4.5489929 0.0000000 0.0000000 0.0000000 -1.9500927 ---------------------------------------------------------------------------- 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[ 5, 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[ 37, 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[ 57, 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[ 61, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000039 (xzx) -0.00000039 (xzx) -0.00000039 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-09 03:41:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:41:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.076357705000000 2.076357705000000 15.015213234999999 b 2.076357705000000 -2.076357705000000 15.015213234999999 c 2.076357705000000 2.076357705000000 -15.015213234999999 Atomic positions (fractional): 1 Ba 0.56868659286951 0.56868659286951 0.00000000000000 137.327 2 Ba 0.29655057319724 0.29655057319724 0.00000000000000 137.327 3 Ba 0.70344942680276 0.70344942680276 0.00000000000000 137.327 4 Ba 0.43131340713049 0.43131340713049 0.00000000000000 137.327 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 6 Hf 0.13922523740377 0.13922523740377 0.00000000000000 178.490 7 Hf 0.86077476259623 0.86077476259623 0.00000000000000 178.490 8 O 0.06920701972384 0.06920701972384 0.00000000000000 15.999 9 O 0.20802097964371 0.20802097964371 0.00000000000000 15.999 10 O 0.79197902035628 0.79197902035628 0.00000000000000 15.999 11 O 0.93079298027616 0.93079298027616 0.00000000000000 15.999 12 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 13 O 0.36162651344309 0.86162651344309 0.50000000000000 15.999 14 O 0.63837348655691 0.13837348655691 0.50000000000000 15.999 15 O 0.13837348655691 0.63837348655691 0.50000000000000 15.999 16 O 0.86162651344309 0.36162651344309 0.50000000000000 15.999 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.305430820000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.305430820000002 0.000000000000000 c 0.000000000000000 0.000000000000000 30.030426469999998 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.06868659286951 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.06868659286951 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.06868659286951 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.06868659286951 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.29655057319724 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.29655057319724 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.29655057319724 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.29655057319724 137.327 > 5 9 Ba 0.25000000000000 0.25000000000000 0.20344942680276 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.20344942680276 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.20344942680276 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.20344942680276 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.43131340713049 137.327 > 13 14 Ba 0.50000000000000 0.00000000000000 0.43131340713049 137.327 > 13 15 Ba 0.00000000000000 0.50000000000000 0.43131340713049 137.327 > 13 16 Ba 0.50000000000000 0.50000000000000 0.43131340713049 137.327 > 13 17 Ba 0.00000000000000 0.00000000000000 0.56868659286951 137.327 > 1 18 Ba 0.50000000000000 0.00000000000000 0.56868659286951 137.327 > 1 19 Ba 0.00000000000000 0.50000000000000 0.56868659286951 137.327 > 1 20 Ba 0.50000000000000 0.50000000000000 0.56868659286951 137.327 > 1 21 Ba 0.25000000000000 0.25000000000000 0.79655057319724 137.327 > 5 22 Ba 0.75000000000000 0.25000000000000 0.79655057319724 137.327 > 5 23 Ba 0.25000000000000 0.75000000000000 0.79655057319724 137.327 > 5 24 Ba 0.75000000000000 0.75000000000000 0.79655057319724 137.327 > 5 25 Ba 0.00000000000000 0.00000000000000 0.70344942680276 137.327 > 9 26 Ba 0.50000000000000 0.00000000000000 0.70344942680276 137.327 > 9 27 Ba 0.00000000000000 0.50000000000000 0.70344942680276 137.327 > 9 28 Ba 0.50000000000000 0.50000000000000 0.70344942680276 137.327 > 9 29 Ba 0.25000000000000 0.25000000000000 0.93131340713049 137.327 > 13 30 Ba 0.75000000000000 0.25000000000000 0.93131340713049 137.327 > 13 31 Ba 0.25000000000000 0.75000000000000 0.93131340713049 137.327 > 13 32 Ba 0.75000000000000 0.75000000000000 0.93131340713049 137.327 > 13 33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 33 34 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 33 35 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 33 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 33 37 Hf 0.00000000000000 0.00000000000000 0.13922523740377 178.490 > 37 38 Hf 0.50000000000000 0.00000000000000 0.13922523740377 178.490 > 37 39 Hf 0.00000000000000 0.50000000000000 0.13922523740377 178.490 > 37 40 Hf 0.50000000000000 0.50000000000000 0.13922523740377 178.490 > 37 41 Hf 0.25000000000000 0.25000000000000 0.36077476259623 178.490 > 41 42 Hf 0.75000000000000 0.25000000000000 0.36077476259623 178.490 > 41 43 Hf 0.25000000000000 0.75000000000000 0.36077476259623 178.490 > 41 44 Hf 0.75000000000000 0.75000000000000 0.36077476259623 178.490 > 41 45 Hf 0.25000000000000 0.25000000000000 0.50000000000000 178.490 > 33 46 Hf 0.75000000000000 0.25000000000000 0.50000000000000 178.490 > 33 47 Hf 0.25000000000000 0.75000000000000 0.50000000000000 178.490 > 33 48 Hf 0.75000000000000 0.75000000000000 0.50000000000000 178.490 > 33 49 Hf 0.25000000000000 0.25000000000000 0.63922523740377 178.490 > 37 50 Hf 0.75000000000000 0.25000000000000 0.63922523740377 178.490 > 37 51 Hf 0.25000000000000 0.75000000000000 0.63922523740377 178.490 > 37 52 Hf 0.75000000000000 0.75000000000000 0.63922523740377 178.490 > 37 53 Hf 0.00000000000000 0.00000000000000 0.86077476259623 178.490 > 41 54 Hf 0.50000000000000 0.00000000000000 0.86077476259623 178.490 > 41 55 Hf 0.00000000000000 0.50000000000000 0.86077476259623 178.490 > 41 56 Hf 0.50000000000000 0.50000000000000 0.86077476259623 178.490 > 41 57 O 0.00000000000000 0.00000000000000 0.06920701972384 15.999 > 57 58 O 0.50000000000000 0.00000000000000 0.06920701972384 15.999 > 57 59 O 0.00000000000000 0.50000000000000 0.06920701972384 15.999 > 57 60 O 0.50000000000000 0.50000000000000 0.06920701972384 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.20802097964371 15.999 > 61 62 O 0.50000000000000 0.00000000000000 0.20802097964371 15.999 > 61 63 O 0.00000000000000 0.50000000000000 0.20802097964371 15.999 > 61 64 O 0.50000000000000 0.50000000000000 0.20802097964371 15.999 > 61 65 O 0.25000000000000 0.25000000000000 0.29197902035628 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.29197902035628 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.29197902035628 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.29197902035628 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.43079298027616 15.999 > 69 70 O 0.75000000000000 0.25000000000000 0.43079298027616 15.999 > 69 71 O 0.25000000000000 0.75000000000000 0.43079298027616 15.999 > 69 72 O 0.75000000000000 0.75000000000000 0.43079298027616 15.999 > 69 73 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 73 76 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 73 77 O 0.25000000000000 0.00000000000000 0.36162651344309 15.999 > 77 78 O 0.75000000000000 0.00000000000000 0.36162651344309 15.999 > 77 79 O 0.25000000000000 0.50000000000000 0.36162651344309 15.999 > 77 80 O 0.75000000000000 0.50000000000000 0.36162651344309 15.999 > 77 81 O 0.00000000000000 0.25000000000000 0.13837348655691 15.999 > 81 82 O 0.50000000000000 0.25000000000000 0.13837348655691 15.999 > 81 83 O 0.00000000000000 0.75000000000000 0.13837348655691 15.999 > 81 84 O 0.50000000000000 0.75000000000000 0.13837348655691 15.999 > 81 85 O 0.25000000000000 0.00000000000000 0.13837348655691 15.999 > 85 86 O 0.75000000000000 0.00000000000000 0.13837348655691 15.999 > 85 87 O 0.25000000000000 0.50000000000000 0.13837348655691 15.999 > 85 88 O 0.75000000000000 0.50000000000000 0.13837348655691 15.999 > 85 89 O 0.00000000000000 0.25000000000000 0.36162651344309 15.999 > 89 90 O 0.50000000000000 0.25000000000000 0.36162651344309 15.999 > 89 91 O 0.00000000000000 0.75000000000000 0.36162651344309 15.999 > 89 92 O 0.50000000000000 0.75000000000000 0.36162651344309 15.999 > 89 93 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 93 94 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 93 95 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 93 96 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 93 97 O 0.25000000000000 0.25000000000000 0.56920701972384 15.999 > 57 98 O 0.75000000000000 0.25000000000000 0.56920701972384 15.999 > 57 99 O 0.25000000000000 0.75000000000000 0.56920701972384 15.999 > 57 100 O 0.75000000000000 0.75000000000000 0.56920701972384 15.999 > 57 101 O 0.25000000000000 0.25000000000000 0.70802097964372 15.999 > 61 102 O 0.75000000000000 0.25000000000000 0.70802097964372 15.999 > 61 103 O 0.25000000000000 0.75000000000000 0.70802097964372 15.999 > 61 104 O 0.75000000000000 0.75000000000000 0.70802097964372 15.999 > 61 105 O 0.00000000000000 0.00000000000000 0.79197902035628 15.999 > 65 106 O 0.50000000000000 0.00000000000000 0.79197902035628 15.999 > 65 107 O 0.00000000000000 0.50000000000000 0.79197902035628 15.999 > 65 108 O 0.50000000000000 0.50000000000000 0.79197902035628 15.999 > 65 109 O 0.00000000000000 0.00000000000000 0.93079298027616 15.999 > 69 110 O 0.50000000000000 0.00000000000000 0.93079298027616 15.999 > 69 111 O 0.00000000000000 0.50000000000000 0.93079298027616 15.999 > 69 112 O 0.50000000000000 0.50000000000000 0.93079298027616 15.999 > 69 113 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 73 114 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 73 115 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 73 116 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 73 117 O 0.00000000000000 0.25000000000000 0.86162651344310 15.999 > 77 118 O 0.50000000000000 0.25000000000000 0.86162651344310 15.999 > 77 119 O 0.00000000000000 0.75000000000000 0.86162651344310 15.999 > 77 120 O 0.50000000000000 0.75000000000000 0.86162651344310 15.999 > 77 121 O 0.25000000000000 0.00000000000000 0.63837348655690 15.999 > 81 122 O 0.75000000000000 0.00000000000000 0.63837348655690 15.999 > 81 123 O 0.25000000000000 0.50000000000000 0.63837348655690 15.999 > 81 124 O 0.75000000000000 0.50000000000000 0.63837348655690 15.999 > 81 125 O 0.00000000000000 0.25000000000000 0.63837348655690 15.999 > 85 126 O 0.50000000000000 0.25000000000000 0.63837348655690 15.999 > 85 127 O 0.00000000000000 0.75000000000000 0.63837348655690 15.999 > 85 128 O 0.50000000000000 0.75000000000000 0.63837348655690 15.999 > 85 129 O 0.25000000000000 0.00000000000000 0.86162651344310 15.999 > 89 130 O 0.75000000000000 0.00000000000000 0.86162651344310 15.999 > 89 131 O 0.25000000000000 0.50000000000000 0.86162651344310 15.999 > 89 132 O 0.75000000000000 0.50000000000000 0.86162651344310 15.999 > 89 133 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 93 134 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 93 135 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 93 136 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5941376 0.0000000 0.0000000 0.0000000 4.5941376 0.0000000 0.0000000 0.0000000 4.6104165 -------------------------- Born effective charges -------------------------- 1 Ba 2.7685976 0.0000000 0.0000000 0.0000000 2.7685976 0.0000000 0.0000000 0.0000000 2.6833744 2 Ba 2.5533535 0.0000000 0.0000000 0.0000000 2.5533535 0.0000000 0.0000000 0.0000000 2.9803046 3 Ba 2.5533535 0.0000000 0.0000000 0.0000000 2.5533535 0.0000000 0.0000000 0.0000000 2.9803046 4 Ba 2.7685976 0.0000000 0.0000000 0.0000000 2.7685976 0.0000000 0.0000000 0.0000000 2.6833744 5 Hf 5.8049792 0.0000000 0.0000000 0.0000000 5.8049792 0.0000000 0.0000000 0.0000000 5.6428861 6 Hf 5.7240554 0.0000000 0.0000000 0.0000000 5.7240554 0.0000000 0.0000000 0.0000000 5.3887612 7 Hf 5.7240554 0.0000000 0.0000000 0.0000000 5.7240554 0.0000000 0.0000000 0.0000000 5.3887612 8 O -2.0317236 0.0000000 0.0000000 0.0000000 -2.0317236 0.0000000 0.0000000 0.0000000 -4.4128616 9 O -2.1035599 0.0000000 0.0000000 0.0000000 -2.1035599 0.0000000 0.0000000 0.0000000 -3.7184423 10 O -2.1035599 0.0000000 0.0000000 0.0000000 -2.1035599 0.0000000 0.0000000 0.0000000 -3.7184423 11 O -2.0317236 0.0000000 0.0000000 0.0000000 -2.0317236 0.0000000 0.0000000 0.0000000 -4.4128616 12 O -4.5489929 0.0000000 0.0000000 0.0000000 -2.0253196 0.0000000 0.0000000 0.0000000 -1.9500927 13 O -2.0341614 0.0000000 0.0000000 0.0000000 -4.4918949 0.0000000 0.0000000 0.0000000 -1.8962434 14 O -2.0341614 0.0000000 0.0000000 0.0000000 -4.4918949 0.0000000 0.0000000 0.0000000 -1.8962434 15 O -4.4918949 0.0000000 0.0000000 0.0000000 -2.0341614 0.0000000 0.0000000 0.0000000 -1.8962434 16 O -4.4918949 0.0000000 0.0000000 0.0000000 -2.0341614 0.0000000 0.0000000 0.0000000 -1.8962434 17 O -2.0253196 0.0000000 0.0000000 0.0000000 -4.5489929 0.0000000 0.0000000 0.0000000 -1.9500927 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000039 (xzx) -0.00000039 (xzx) -0.00000039 (xxz) 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 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 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: 0.65, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 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 1.562 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.673 ( 0.000 0.000 0.000) 0.000 7.956 ( 0.000 0.000 0.000) 0.000 7.956 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 12.211 ( 0.000 0.000 0.000) 0.000 12.461 ( 0.000 0.000 0.000) 0.000 14.754 ( 0.000 0.000 0.000) 0.000 15.618 ( 0.000 0.000 0.000) 0.000 15.618 ( 0.000 0.000 0.000) 0.000 15.831 ( 0.000 0.000 0.000) 0.000 15.831 ( 0.000 0.000 0.000) 0.000 15.902 ( 0.000 0.000 0.000) 0.000 15.902 ( 0.000 0.000 0.000) 0.000 16.908 ( 0.000 0.000 0.000) 0.000 20.324 ( 0.000 0.000 0.000) 0.000 21.796 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.000 -0.000 -0.000) 0.000 2.481 ( -0.000 0.000 -0.000) 0.000 2.482 ( 0.000 -0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 -0.000 0.000) 0.000 2.596 ( 0.000 -0.000 0.000) 0.000 2.736 ( 0.000 -0.000 -0.000) 0.000 2.748 ( -0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 -0.000 -0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.089 ( -0.000 0.000 -0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 -0.000 0.000) 0.000 4.131 ( 0.000 -0.000 0.000) 0.000 4.193 ( 0.000 -0.000 0.000) 0.000 4.723 ( 0.000 -0.000 -0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 -0.000 -0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 6.388 ( 0.000 -0.000 0.000) 0.000 7.172 ( 0.000 -0.000 -0.000) 0.000 7.345 ( 0.000 -0.000 -0.000) 0.000 7.545 ( 0.000 -0.000 -0.000) 0.000 8.362 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.445 ( 0.000 -0.000 0.000) 0.000 8.647 ( 0.000 -0.000 0.000) 0.000 8.745 ( 0.000 -0.000 0.000) 0.000 8.902 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 -0.000 -0.000) 0.000 9.058 ( 0.000 -0.000 0.000) 0.000 11.035 ( 0.000 0.000 0.000) 0.000 11.055 ( 0.000 -0.000 -0.000) 0.000 12.208 ( 0.000 0.000 0.000) 0.000 12.393 ( 0.000 0.000 0.000) 0.000 14.180 ( 0.000 -0.000 0.000) 0.000 14.518 ( 0.000 0.000 0.000) 0.000 15.223 ( 0.000 -0.000 0.000) 0.000 15.465 ( 0.000 -0.000 0.000) 0.000 15.546 ( 0.000 -0.000 -0.000) 0.000 16.253 ( 0.000 0.000 0.000) 0.000 17.144 ( 0.000 -0.000 0.000) 0.000 22.167 ( 0.000 -0.000 0.000) 0.000 22.431 ( 0.000 0.000 0.000) 0.000 23.014 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 21.856 21.856 0.000) 30.909 1.060 ( 23.389 23.389 0.000) 33.077 1.615 ( 36.619 36.619 0.000) 51.787 1.850 ( 11.769 11.769 0.000) 16.644 1.951 ( 14.486 14.486 0.000) 20.486 2.012 ( 4.263 4.263 0.000) 6.028 2.074 ( 6.932 6.932 0.000) 9.803 2.539 ( -2.565 -2.565 0.000) 3.627 2.669 ( 2.839 2.839 0.000) 4.015 3.185 ( -3.261 -3.261 0.000) 4.611 3.365 ( -2.872 -2.872 0.000) 4.061 3.430 ( 6.885 6.885 0.000) 9.736 3.441 ( 10.921 10.921 0.000) 15.445 3.532 ( 8.685 8.685 0.000) 12.283 3.537 ( 9.214 9.214 0.000) 13.031 3.705 ( 8.753 8.753 0.000) 12.379 3.746 ( 3.334 3.334 0.000) 4.715 3.954 ( 2.750 2.750 0.000) 3.889 4.326 ( -0.320 -0.320 0.000) 0.453 4.557 ( 3.492 3.492 0.000) 4.939 5.151 ( -0.619 -0.619 0.000) 0.875 5.447 ( 3.647 3.647 0.000) 5.158 5.875 ( 3.999 3.999 0.000) 5.656 6.015 ( 13.354 13.354 0.000) 18.886 6.041 ( 2.706 2.706 0.000) 3.828 6.070 ( 6.262 6.262 0.000) 8.856 6.450 ( -2.016 -2.016 0.000) 2.851 6.481 ( -0.259 -0.259 0.000) 0.366 6.566 ( -9.193 -9.193 0.000) 13.001 6.701 ( -15.740 -15.740 0.000) 22.260 6.979 ( 1.957 1.957 0.000) 2.767 7.160 ( 32.775 32.775 0.000) 46.351 7.226 ( 31.200 31.200 0.000) 44.124 7.284 ( 9.635 9.635 0.000) 13.626 7.737 ( -9.622 -9.622 0.000) 13.608 8.113 ( 21.628 21.628 0.000) 30.586 8.398 ( 7.752 7.752 0.000) 10.963 8.790 ( 23.442 23.442 0.000) 33.153 11.382 ( 2.535 2.535 0.000) 3.585 12.154 ( -2.409 -2.409 0.000) 3.406 12.402 ( -2.743 -2.743 0.000) 3.879 14.586 ( -6.119 -6.119 0.000) 8.653 15.727 ( 5.373 5.373 0.000) 7.599 15.837 ( 8.322 8.322 0.000) 11.770 15.927 ( 4.754 4.754 0.000) 6.723 15.984 ( 4.161 4.161 0.000) 5.884 16.024 ( 6.733 6.733 0.000) 9.522 16.511 ( -15.186 -15.186 0.000) 21.476 20.151 ( 13.061 13.061 0.000) 18.470 20.521 ( 9.678 9.678 0.000) 13.687 21.813 ( 1.766 1.766 0.000) 2.498 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -8.542 1.790 4.755) 9.939 2.387 ( -8.638 2.267 1.019) 8.988 2.448 ( -5.745 -0.402 1.470) 5.944 2.516 ( -4.495 1.128 0.797) 4.702 2.533 ( -2.658 2.839 -1.488) 4.164 2.591 ( -3.886 2.941 0.299) 4.883 2.646 ( 0.161 5.517 3.236) 6.398 2.803 ( 0.208 0.706 3.639) 3.712 2.854 ( 3.434 -2.554 1.661) 4.591 2.954 ( -3.633 2.965 4.213) 6.303 3.115 ( 5.115 1.615 -1.640) 5.609 3.311 ( 6.036 9.253 9.706) 14.706 3.511 ( 4.830 18.954 -2.399) 19.706 3.623 ( 1.608 26.388 1.014) 26.456 3.836 ( 12.556 1.126 4.864) 13.512 4.031 ( -5.846 0.952 -4.392) 7.374 4.241 ( -1.670 6.245 9.444) 11.445 4.624 ( -6.463 -0.340 14.311) 15.706 4.870 ( 2.063 1.063 -12.130) 12.350 5.331 ( -2.401 -2.810 -0.584) 3.742 5.467 ( -8.759 -2.954 0.360) 9.251 5.471 ( -7.429 -1.751 3.128) 8.248 5.709 ( -5.343 -5.623 1.551) 7.910 6.117 ( -3.484 -7.329 3.351) 8.779 6.200 ( -4.650 -6.201 3.909) 8.680 6.359 ( -2.903 11.190 1.979) 11.729 6.880 ( -6.273 -30.397 -1.597) 31.078 7.151 ( -2.867 -22.206 1.916) 22.472 7.451 ( -1.896 14.473 6.646) 16.038 7.799 ( -2.836 -31.804 4.489) 32.245 7.916 ( -13.528 -35.679 0.185) 38.158 8.032 ( -11.935 -26.768 0.314) 29.310 8.483 ( -13.747 9.565 0.727) 16.763 8.763 ( -0.511 28.786 8.466) 30.009 9.258 ( -13.124 22.331 2.624) 26.034 9.444 ( -0.355 32.460 3.691) 32.671 9.503 ( -12.820 32.669 0.122) 35.095 10.660 ( -24.322 3.847 -0.237) 24.625 11.282 ( 7.415 0.048 3.686) 8.281 12.151 ( -2.266 -2.778 0.806) 3.674 12.295 ( -2.481 -6.707 2.443) 7.557 14.127 ( -1.148 -3.344 3.321) 4.851 14.538 ( 6.844 -5.080 21.473) 23.103 15.455 ( 2.872 18.840 0.109) 19.058 15.656 ( 2.466 14.225 0.996) 14.472 15.788 ( 2.513 20.134 0.133) 20.290 16.267 ( 0.190 2.309 9.027) 9.320 17.087 ( -4.138 -1.605 9.767) 10.728 22.074 ( -13.856 4.594 0.143) 14.599 22.305 ( -16.438 4.434 2.917) 17.273 22.885 ( -15.396 3.485 4.147) 16.322 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 16.956 16.956 0.000) 23.980 1.815 ( 14.245 14.245 0.000) 20.145 2.138 ( 4.336 4.336 0.000) 6.132 2.308 ( 9.738 9.738 0.000) 13.771 2.367 ( 7.035 7.035 0.000) 9.950 2.398 ( 3.838 3.838 0.000) 5.428 2.545 ( 6.590 6.590 0.000) 9.320 2.817 ( 4.182 4.182 0.000) 5.915 2.858 ( 18.713 18.713 0.000) 26.464 3.007 ( -3.567 -3.567 0.000) 5.044 3.170 ( -5.571 -5.571 0.000) 7.879 3.463 ( 0.603 0.603 0.000) 0.853 3.925 ( 2.297 2.297 0.000) 3.248 3.972 ( 13.287 13.287 0.000) 18.790 4.018 ( 14.525 14.525 0.000) 20.542 4.053 ( 15.467 15.467 0.000) 21.873 4.270 ( 12.821 12.821 0.000) 18.131 4.337 ( 5.908 5.908 0.000) 8.356 4.388 ( 15.802 15.802 0.000) 22.348 4.859 ( 10.659 10.659 0.000) 15.075 5.097 ( -3.198 -3.198 0.000) 4.523 5.392 ( -5.146 -5.146 0.000) 7.277 5.884 ( -18.272 -18.272 0.000) 25.841 6.030 ( -6.309 -6.309 0.000) 8.922 6.095 ( -0.321 -0.321 0.000) 0.454 6.238 ( 2.922 2.922 0.000) 4.133 6.324 ( -0.498 -0.498 0.000) 0.704 6.390 ( 1.475 1.475 0.000) 2.086 6.419 ( -3.834 -3.834 0.000) 5.422 6.660 ( 14.296 14.296 0.000) 20.217 7.213 ( -14.321 -14.321 0.000) 20.253 7.343 ( 16.835 16.835 0.000) 23.808 7.953 ( 18.973 18.973 0.000) 26.832 8.328 ( 16.775 16.775 0.000) 23.723 8.581 ( 34.541 34.541 0.000) 48.848 8.967 ( 20.056 20.056 0.000) 28.364 9.082 ( 27.604 27.604 0.000) 39.037 9.667 ( 19.680 19.680 0.000) 27.832 11.474 ( 1.200 1.200 0.000) 1.698 12.057 ( -1.965 -1.965 0.000) 2.779 12.254 ( -4.632 -4.632 0.000) 6.551 14.361 ( -5.034 -5.034 0.000) 7.119 15.610 ( -16.988 -16.988 0.000) 24.025 16.040 ( 9.964 9.964 0.000) 14.092 16.211 ( 9.327 9.327 0.000) 13.190 16.214 ( 2.045 2.045 0.000) 2.892 16.243 ( 8.713 8.713 0.000) 12.323 16.464 ( 9.993 9.993 0.000) 14.132 20.806 ( 19.095 19.095 0.000) 27.005 21.082 ( 17.899 17.899 0.000) 25.313 22.022 ( 9.351 9.351 0.000) 13.224 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -12.390 5.721 7.662) 15.651 2.283 ( -8.179 5.070 -1.167) 9.693 2.367 ( -6.805 4.035 3.976) 8.854 2.451 ( -5.825 4.817 3.575) 8.362 2.526 ( -5.645 3.900 1.947) 7.132 2.643 ( -0.071 5.753 -3.107) 6.539 2.760 ( -3.832 3.121 2.833) 5.696 2.837 ( 2.046 3.884 5.324) 6.900 2.873 ( 0.266 1.197 3.998) 4.182 2.952 ( -2.655 2.314 5.554) 6.577 3.163 ( 2.691 -4.354 -4.741) 6.977 3.484 ( 1.847 -0.456 14.379) 14.504 3.881 ( 0.096 10.602 -3.670) 11.220 4.089 ( 9.140 8.750 5.796) 13.917 4.199 ( -2.263 20.817 -0.268) 20.942 4.302 ( 12.829 11.984 5.075) 18.274 4.397 ( -6.399 16.077 9.033) 19.519 4.534 ( -2.773 3.745 12.363) 13.212 4.937 ( -1.786 6.041 -3.809) 7.362 5.092 ( -13.248 -5.270 0.912) 14.286 5.197 ( -10.685 -0.338 -2.699) 11.026 5.275 ( -2.275 -7.134 5.221) 9.129 5.448 ( -1.862 -9.726 -0.705) 9.927 5.812 ( 1.436 -17.011 8.468) 19.056 6.028 ( -3.484 -14.799 -0.161) 15.205 6.178 ( -5.170 -7.934 9.043) 13.094 6.278 ( -2.586 -13.918 3.898) 14.683 6.895 ( -12.218 -28.435 4.743) 31.310 6.926 ( -10.421 -28.148 5.940) 30.598 7.049 ( -5.680 15.472 1.954) 16.597 7.180 ( -21.782 -9.778 6.014) 24.622 8.053 ( -6.655 20.716 3.775) 22.083 8.294 ( -17.844 12.032 4.555) 21.999 9.182 ( -20.100 11.102 3.137) 23.176 9.337 ( -6.782 26.651 7.853) 28.599 9.757 ( -21.204 26.903 0.245) 34.256 10.003 ( -5.024 25.794 1.267) 26.309 10.314 ( -25.430 14.128 4.830) 29.490 11.361 ( 2.031 -1.033 5.325) 5.792 12.046 ( -2.790 -1.608 2.076) 3.832 12.071 ( -2.136 -9.095 6.014) 11.111 14.039 ( 0.585 -4.154 9.961) 10.808 14.575 ( 10.632 -9.045 32.845) 35.688 15.939 ( 2.390 5.122 11.718) 13.010 16.001 ( 3.375 26.052 2.284) 26.369 16.334 ( 1.105 25.970 0.253) 25.994 16.443 ( -1.349 16.715 4.922) 17.477 16.908 ( -10.187 -2.261 13.707) 17.227 21.824 ( -25.154 11.444 0.446) 27.638 22.005 ( -27.470 12.155 5.824) 30.598 22.606 ( -23.529 10.063 8.357) 26.920 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 7.418 7.418 0.000) 10.491 2.249 ( 9.642 9.642 0.000) 13.637 2.334 ( 5.400 5.400 0.000) 7.637 2.526 ( 4.823 4.823 0.000) 6.821 2.606 ( 5.210 5.210 0.000) 7.368 2.614 ( 5.132 5.132 0.000) 7.258 2.770 ( 0.584 0.584 0.000) 0.826 2.917 ( -1.162 -1.162 0.000) 1.643 2.973 ( 3.234 3.234 0.000) 4.573 3.031 ( -2.081 -2.081 0.000) 2.944 3.044 ( 1.811 1.811 0.000) 2.561 3.630 ( 1.349 1.349 0.000) 1.908 3.996 ( 1.181 1.181 0.000) 1.670 4.290 ( 0.216 0.216 0.000) 0.306 4.506 ( 7.302 7.302 0.000) 10.326 4.589 ( 12.378 12.378 0.000) 17.506 4.629 ( 10.628 10.628 0.000) 15.030 4.678 ( -10.401 -10.401 0.000) 14.710 4.928 ( 13.666 13.666 0.000) 19.327 4.993 ( 3.612 3.612 0.000) 5.109 5.096 ( -19.520 -19.520 0.000) 27.606 5.176 ( -6.414 -6.414 0.000) 9.071 5.313 ( 8.825 8.825 0.000) 12.480 5.645 ( -11.748 -11.748 0.000) 16.615 5.773 ( -14.249 -14.249 0.000) 20.151 6.201 ( -1.450 -1.450 0.000) 2.050 6.233 ( -2.580 -2.580 0.000) 3.648 6.379 ( 3.538 3.538 0.000) 5.004 6.718 ( 11.431 11.431 0.000) 16.166 6.719 ( -6.973 -6.973 0.000) 9.862 7.328 ( 16.789 16.789 0.000) 23.743 8.045 ( 15.334 15.334 0.000) 21.686 8.671 ( 16.024 16.024 0.000) 22.662 8.824 ( 10.105 10.105 0.000) 14.291 9.678 ( 15.082 15.082 0.000) 21.329 9.782 ( 24.411 24.411 0.000) 34.523 10.184 ( 23.992 23.992 0.000) 33.930 10.339 ( 13.648 13.648 0.000) 19.301 11.428 ( -3.387 -3.387 0.000) 4.789 12.030 ( -6.363 -6.363 0.000) 8.998 12.030 ( 0.775 0.775 0.000) 1.095 14.160 ( -5.247 -5.247 0.000) 7.420 14.956 ( -14.875 -14.875 0.000) 21.037 16.187 ( -3.085 -3.085 0.000) 4.363 16.496 ( 12.241 12.241 0.000) 17.311 16.652 ( 12.179 12.179 0.000) 17.224 16.668 ( 12.062 12.062 0.000) 17.059 16.775 ( 4.322 4.322 0.000) 6.112 21.658 ( 22.885 22.885 0.000) 32.365 21.908 ( 22.373 22.373 0.000) 31.641 22.564 ( 16.933 16.933 0.000) 23.947 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -10.241 10.241 7.380) 16.254 2.263 ( -7.184 7.184 -2.831) 10.547 2.320 ( -6.237 6.237 2.740) 9.236 2.468 ( -6.014 6.014 7.938) 11.634 2.498 ( -5.468 5.468 2.709) 8.193 2.708 ( -2.046 2.046 5.931) 6.600 2.751 ( -4.410 4.410 -7.828) 10.008 2.851 ( 1.022 -1.022 9.114) 9.228 2.936 ( -1.572 1.572 2.791) 3.568 2.947 ( -3.406 3.406 3.051) 5.702 3.129 ( 2.355 -2.355 -5.085) 6.078 3.491 ( 0.334 -0.334 15.027) 15.034 3.982 ( -4.728 4.728 0.815) 6.736 4.302 ( 0.060 -0.060 -1.658) 1.660 4.328 ( -3.060 3.060 13.671) 14.339 4.544 ( -9.956 9.956 4.536) 14.793 4.645 ( -11.850 11.850 -1.149) 16.797 4.693 ( -0.272 0.272 0.016) 0.386 4.802 ( -4.692 4.692 8.645) 10.898 4.881 ( 14.102 -14.102 14.134) 24.444 4.995 ( -7.683 7.683 5.142) 12.020 5.325 ( -8.476 8.476 -1.225) 12.050 5.332 ( 11.860 -11.860 -9.630) 19.340 5.618 ( 12.704 -12.704 3.919) 18.389 5.746 ( 12.483 -12.483 2.438) 17.821 6.077 ( 0.733 -0.733 10.720) 10.770 6.238 ( 1.627 -1.627 -0.440) 2.343 6.302 ( -7.357 7.357 9.640) 14.184 6.570 ( 4.363 -4.363 14.661) 15.907 6.635 ( -9.557 9.557 7.144) 15.287 7.392 ( -17.529 17.529 -5.609) 25.417 7.865 ( -14.081 14.081 15.731) 25.378 8.597 ( -16.135 16.135 7.142) 23.910 8.877 ( -15.035 15.035 -6.436) 22.215 9.673 ( -15.129 15.129 0.472) 21.400 9.733 ( -23.440 23.440 6.785) 33.836 10.112 ( -24.384 24.384 6.672) 35.124 10.315 ( -13.841 13.841 2.347) 19.714 11.359 ( 1.561 -1.561 6.318) 6.693 11.936 ( 3.915 -3.915 8.379) 10.043 12.003 ( -1.488 1.488 3.046) 3.702 14.001 ( 2.874 -2.874 12.877) 13.503 14.592 ( 11.373 -11.373 36.496) 39.883 15.991 ( 1.940 -1.940 18.788) 18.988 16.498 ( -12.226 12.226 -0.254) 17.291 16.591 ( -5.115 5.115 17.971) 19.372 16.654 ( -12.177 12.177 -0.144) 17.221 16.668 ( -12.075 12.075 0.072) 17.077 21.654 ( -23.279 23.279 0.575) 32.926 21.823 ( -24.339 24.339 7.468) 35.221 22.451 ( -19.734 19.734 10.485) 29.813 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 2.745 2.745 0.000) 3.883 2.482 ( 1.574 1.574 0.000) 2.226 2.562 ( 5.602 5.602 0.000) 7.922 2.709 ( 1.517 1.517 0.000) 2.145 2.721 ( 0.207 0.207 0.000) 0.292 2.770 ( 2.517 2.517 0.000) 3.560 2.783 ( 4.997 4.997 0.000) 7.067 2.800 ( -3.326 -3.326 0.000) 4.703 3.056 ( 0.857 0.857 0.000) 1.212 3.059 ( 2.102 2.102 0.000) 2.973 3.208 ( 3.965 3.965 0.000) 5.608 3.562 ( -2.838 -2.838 0.000) 4.013 3.901 ( -17.740 -17.740 0.000) 25.088 4.053 ( -5.210 -5.210 0.000) 7.368 4.059 ( -9.177 -9.177 0.000) 12.978 4.322 ( -17.391 -17.391 0.000) 24.594 4.345 ( -23.817 -23.817 0.000) 33.682 4.717 ( 2.590 2.590 0.000) 3.663 4.800 ( -11.361 -11.361 0.000) 16.067 4.877 ( -14.554 -14.554 0.000) 20.582 4.988 ( -4.272 -4.272 0.000) 6.042 5.226 ( -3.554 -3.554 0.000) 5.026 5.261 ( -3.814 -3.814 0.000) 5.394 5.325 ( 1.570 1.570 0.000) 2.220 5.431 ( 5.391 5.391 0.000) 7.625 6.269 ( -5.022 -5.022 0.000) 7.102 6.408 ( 9.377 9.377 0.000) 13.261 6.435 ( 10.744 10.744 0.000) 15.194 6.928 ( 11.280 11.280 0.000) 15.952 7.179 ( 10.818 10.818 0.000) 15.299 7.930 ( 12.807 12.807 0.000) 18.112 8.483 ( 6.561 6.561 0.000) 9.278 9.182 ( 7.852 7.852 0.000) 11.104 9.205 ( 10.446 10.446 0.000) 14.773 10.170 ( 9.499 9.499 0.000) 13.434 10.487 ( 10.013 10.013 0.000) 14.160 10.765 ( 7.736 7.736 0.000) 10.940 10.916 ( 11.827 11.827 0.000) 16.726 11.284 ( -2.091 -2.091 0.000) 2.957 11.787 ( -4.611 -4.611 0.000) 6.520 12.102 ( 2.440 2.440 0.000) 3.451 13.934 ( -5.866 -5.866 0.000) 8.296 14.430 ( -11.202 -11.202 0.000) 15.843 16.004 ( -5.464 -5.464 0.000) 7.727 16.818 ( -1.502 -1.502 0.000) 2.125 16.973 ( 10.879 10.879 0.000) 15.386 17.139 ( 11.397 11.397 0.000) 16.118 17.161 ( 11.778 11.778 0.000) 16.656 22.575 ( 21.664 21.664 0.000) 30.637 22.794 ( 20.612 20.612 0.000) 29.149 23.283 ( 17.492 17.492 0.000) 24.738 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -8.349 -8.349 0.000) 11.807 2.474 ( -0.556 -0.556 0.000) 0.786 2.598 ( -5.729 -5.729 0.000) 8.102 2.667 ( -1.390 -1.390 0.000) 1.966 2.757 ( 0.258 0.258 0.000) 0.364 2.790 ( 3.539 3.539 0.000) 5.005 2.821 ( 0.286 0.286 0.000) 0.405 2.920 ( -2.001 -2.001 0.000) 2.829 3.057 ( -0.466 -0.466 0.000) 0.658 3.099 ( -0.461 -0.461 0.000) 0.652 3.202 ( -4.785 -4.785 0.000) 6.766 3.257 ( -25.933 -25.933 0.000) 36.675 3.322 ( 0.483 0.483 0.000) 0.683 3.496 ( -0.148 -0.148 0.000) 0.210 3.730 ( -5.962 -5.962 0.000) 8.432 3.785 ( -8.388 -8.388 0.000) 11.862 3.987 ( -1.126 -1.126 0.000) 1.593 4.038 ( -18.541 -18.541 0.000) 26.221 4.152 ( -17.245 -17.245 0.000) 24.388 4.717 ( -2.129 -2.129 0.000) 3.011 4.762 ( -5.566 -5.566 0.000) 7.872 5.026 ( -4.241 -4.241 0.000) 5.998 5.297 ( 1.950 1.950 0.000) 2.758 5.437 ( 1.786 1.786 0.000) 2.526 5.600 ( 1.754 1.754 0.000) 2.480 6.110 ( -2.844 -2.844 0.000) 4.023 6.771 ( 7.176 7.176 0.000) 10.149 6.827 ( 7.418 7.418 0.000) 10.490 7.329 ( 7.503 7.503 0.000) 10.610 7.539 ( 6.576 6.576 0.000) 9.300 8.334 ( 7.052 7.052 0.000) 9.973 8.627 ( 1.504 1.504 0.000) 2.127 9.450 ( 5.215 5.215 0.000) 7.375 9.512 ( 4.979 4.979 0.000) 7.041 10.450 ( 4.556 4.556 0.000) 6.443 10.616 ( -1.056 -1.056 0.000) 1.494 10.981 ( 3.271 3.271 0.000) 4.626 11.113 ( -0.374 -0.374 0.000) 0.528 11.322 ( 2.552 2.552 0.000) 3.609 11.744 ( 1.751 1.751 0.000) 2.476 12.195 ( 1.827 1.827 0.000) 2.584 13.718 ( -4.337 -4.337 0.000) 6.134 14.076 ( -6.188 -6.188 0.000) 8.752 15.798 ( -4.168 -4.168 0.000) 5.894 16.722 ( -2.477 -2.477 0.000) 3.503 17.324 ( 6.201 6.201 0.000) 8.769 17.515 ( 6.799 6.799 0.000) 9.615 17.557 ( 7.280 7.280 0.000) 10.296 23.300 ( 13.335 13.335 0.000) 18.859 23.474 ( 12.348 12.348 0.000) 17.463 23.868 ( 10.703 10.703 0.000) 15.136 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.774 ( -0.000 -0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.645 ( -0.000 -0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.951 ( -0.000 -0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 7.484 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.652 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.611 ( 0.000 0.000 0.000) 0.000 10.541 ( 0.000 0.000 0.000) 0.000 10.577 ( 0.000 0.000 0.000) 0.000 11.044 ( 0.000 0.000 0.000) 0.000 11.080 ( 0.000 0.000 0.000) 0.000 11.382 ( 0.000 0.000 0.000) 0.000 11.795 ( 0.000 0.000 0.000) 0.000 12.233 ( 0.000 0.000 0.000) 0.000 13.625 ( 0.000 0.000 0.000) 0.000 13.950 ( 0.000 0.000 0.000) 0.000 15.709 ( 0.000 0.000 0.000) 0.000 16.666 ( 0.000 0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 17.656 ( 0.000 0.000 0.000) 0.000 17.708 ( 0.000 0.000 0.000) 0.000 23.577 ( 0.000 0.000 0.000) 0.000 23.729 ( 0.000 0.000 0.000) 0.000 24.090 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -30.317 0.000 0.000) 30.317 0.659 ( -32.027 0.000 0.000) 32.027 1.240 ( -58.612 0.000 0.000) 58.612 1.665 ( -9.501 0.000 0.000) 9.501 1.826 ( -21.199 0.000 0.000) 21.199 1.965 ( -5.164 0.000 0.000) 5.164 1.993 ( -6.314 0.000 0.000) 6.314 2.601 ( 0.418 -0.000 -0.000) 0.418 2.606 ( 0.273 -0.000 -0.000) 0.273 3.230 ( -1.733 0.000 0.000) 1.733 3.298 ( -4.798 0.000 0.000) 4.798 3.351 ( -12.512 0.000 0.000) 12.512 3.357 ( -0.530 0.000 0.000) 0.530 3.361 ( -0.350 0.000 0.000) 0.350 3.455 ( -4.391 0.000 0.000) 4.391 3.632 ( -11.399 0.000 0.000) 11.399 3.837 ( -8.300 0.000 0.000) 8.300 3.934 ( -1.193 0.000 0.000) 1.193 4.327 ( 1.743 -0.000 -0.000) 1.743 4.535 ( -2.920 0.000 0.000) 2.920 5.158 ( 1.895 -0.000 -0.000) 1.895 5.369 ( -5.038 0.000 0.000) 5.038 5.726 ( -2.994 0.000 0.000) 2.994 5.850 ( -4.670 0.000 0.000) 4.670 5.948 ( -6.617 0.000 0.000) 6.617 6.155 ( -15.085 0.000 0.000) 15.085 6.622 ( 1.604 -0.000 -0.000) 1.604 6.629 ( -15.076 0.000 0.000) 15.076 6.668 ( -13.721 0.000 0.000) 13.721 6.706 ( -10.833 0.000 0.000) 10.833 6.720 ( -21.633 0.000 0.000) 21.633 6.806 ( 3.852 -0.000 -0.000) 3.852 7.048 ( -4.637 0.000 0.000) 4.637 7.213 ( 13.583 -0.000 -0.000) 13.583 7.814 ( -24.215 0.000 0.000) 24.215 7.989 ( -3.186 0.000 0.000) 3.186 8.315 ( -10.027 0.000 0.000) 10.027 8.432 ( -23.512 0.000 0.000) 23.512 11.346 ( -2.115 0.000 0.000) 2.115 12.182 ( 2.549 -0.000 -0.000) 2.549 12.432 ( 2.556 -0.000 -0.000) 2.556 14.659 ( 7.676 -0.000 -0.000) 7.676 15.597 ( 2.136 -0.000 -0.000) 2.136 15.810 ( -17.095 0.000 0.000) 17.095 15.811 ( 1.999 -0.000 -0.000) 1.999 15.883 ( 1.943 -0.000 -0.000) 1.943 16.002 ( -14.111 0.000 0.000) 14.111 16.690 ( 18.860 -0.000 -0.000) 18.860 20.062 ( -18.998 0.000 0.000) 18.998 20.428 ( -10.667 0.000 0.000) 10.667 21.802 ( -1.318 0.000 0.000) 1.318 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 10.001 -0.000 1.219) 10.075 2.356 ( 9.496 -0.000 -6.278) 11.384 2.473 ( 7.548 -0.000 -0.322) 7.555 2.480 ( 9.015 -0.000 -1.077) 9.079 2.510 ( 0.903 -0.000 0.164) 0.918 2.553 ( 1.379 -0.000 0.089) 1.382 2.583 ( 5.295 -0.000 -3.595) 6.400 2.810 ( -3.141 -0.000 -4.670) 5.628 2.893 ( 4.114 -0.000 -0.907) 4.213 2.952 ( -7.518 -0.000 -4.809) 8.924 3.063 ( -7.137 0.000 -1.492) 7.292 3.214 ( -3.329 0.000 1.430) 3.624 3.266 ( -9.104 -0.000 -5.924) 10.861 3.303 ( -0.300 -0.000 -0.504) 0.587 3.832 ( -9.421 -0.000 -4.474) 10.430 4.051 ( 4.631 0.000 5.848) 7.460 4.188 ( 1.604 -0.000 -12.457) 12.560 4.625 ( 7.323 -0.000 -14.752) 16.469 4.863 ( -2.862 0.000 12.490) 12.813 5.353 ( 3.828 0.000 1.193) 4.010 5.483 ( 7.228 -0.000 -2.325) 7.593 5.507 ( 8.250 -0.000 -2.519) 8.626 5.762 ( 5.911 -0.000 -1.459) 6.088 6.097 ( 5.011 0.000 3.099) 5.892 6.251 ( 4.680 -0.000 -5.365) 7.120 6.345 ( 4.173 -0.000 -3.704) 5.580 7.157 ( 1.861 -0.000 -7.288) 7.522 7.282 ( 5.795 -0.000 -0.667) 5.833 7.503 ( 4.172 0.000 1.631) 4.480 8.264 ( 13.789 -0.000 -0.436) 13.796 8.359 ( 0.492 -0.000 -11.380) 11.391 8.389 ( 4.684 -0.000 -1.279) 4.856 8.510 ( 12.875 -0.000 0.204) 12.877 8.600 ( 14.145 -0.000 0.501) 14.154 8.837 ( 12.301 -0.000 -4.115) 12.971 8.910 ( 3.033 -0.000 -5.748) 6.499 8.934 ( 9.494 -0.000 -2.400) 9.792 10.622 ( 25.960 -0.000 -0.442) 25.964 11.282 ( -7.751 -0.000 -3.276) 8.415 12.182 ( 2.539 -0.000 -0.944) 2.709 12.365 ( 2.783 -0.000 -2.526) 3.759 14.162 ( 1.401 -0.000 -3.217) 3.508 14.593 ( -7.196 -0.000 -22.317) 23.448 15.257 ( -3.177 0.000 0.192) 3.183 15.495 ( -2.857 0.000 -0.008) 2.857 15.574 ( -2.754 0.000 -0.104) 2.756 16.254 ( -0.061 -0.000 -10.152) 10.152 17.104 ( 4.202 -0.000 -10.256) 11.083 22.030 ( 13.448 -0.000 -0.216) 13.450 22.263 ( 16.425 -0.000 -3.016) 16.700 22.852 ( 15.530 -0.000 -4.398) 16.141 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 0.000 0.695 -0.000) 0.695 2.476 ( -0.000 -0.714 0.000) 0.714 2.517 ( -0.000 3.223 0.000) 3.223 2.534 ( 0.000 0.902 -0.000) 0.902 2.574 ( 0.000 -1.536 -0.000) 1.536 2.594 ( 0.000 2.447 0.000) 2.447 2.727 ( 0.000 -1.478 0.000) 1.478 2.762 ( -0.000 1.854 -0.000) 1.854 2.805 ( 0.000 4.579 0.000) 4.579 3.013 ( 0.000 1.711 -0.000) 1.711 3.065 ( 0.000 2.219 0.000) 2.219 3.231 ( 0.000 12.110 0.000) 12.110 3.456 ( 0.000 20.622 -0.000) 20.622 3.605 ( 0.000 24.541 0.000) 24.541 3.691 ( 0.000 0.808 0.000) 0.808 4.106 ( 0.000 1.011 -0.000) 1.011 4.250 ( 0.000 5.972 0.000) 5.972 4.703 ( 0.000 -2.263 0.000) 2.263 4.839 ( 0.000 2.977 -0.000) 2.977 5.345 ( 0.000 -3.577 0.000) 3.577 5.553 ( 0.000 -3.140 -0.000) 3.140 5.560 ( 0.000 -2.073 0.000) 2.073 5.765 ( 0.000 -5.950 0.000) 5.950 6.153 ( 0.000 -8.453 -0.000) 8.453 6.249 ( 0.000 -8.178 0.000) 8.178 6.388 ( 0.000 11.857 0.000) 11.857 6.944 ( 0.000 -31.119 -0.000) 31.119 7.180 ( 0.000 -22.884 0.000) 22.884 7.470 ( 0.000 15.449 -0.000) 15.449 7.825 ( 0.000 -31.674 -0.000) 31.674 8.056 ( 0.000 -36.355 0.000) 36.355 8.159 ( 0.000 -28.304 0.000) 28.304 8.624 ( 0.000 9.318 -0.000) 9.318 8.766 ( 0.000 29.142 0.000) 29.142 9.393 ( 0.000 22.179 -0.000) 22.179 9.446 ( 0.000 32.548 0.000) 32.548 9.634 ( 0.000 32.193 0.000) 32.193 11.041 ( -0.000 1.079 0.000) 1.079 11.072 ( 0.000 1.595 0.000) 1.595 12.174 ( 0.000 -3.037 0.000) 3.037 12.321 ( 0.000 -6.998 0.000) 6.998 14.142 ( 0.000 -3.688 0.000) 3.688 14.467 ( 0.000 -4.700 0.000) 4.700 15.425 ( 0.000 19.148 0.000) 19.148 15.630 ( 0.000 14.657 0.000) 14.657 15.762 ( 0.000 20.441 -0.000) 20.441 16.265 ( 0.000 2.158 0.000) 2.158 17.127 ( 0.000 -1.667 0.000) 1.667 22.215 ( 0.000 4.970 0.000) 4.970 22.473 ( 0.000 4.433 0.000) 4.433 23.045 ( 0.000 3.336 0.000) 3.336 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 12.394 24.326 0.000) 27.302 1.471 ( 19.804 19.098 -0.000) 27.513 2.066 ( 13.368 10.781 -0.000) 17.173 2.076 ( 1.718 5.991 0.000) 6.232 2.210 ( 8.114 6.574 -0.000) 10.443 2.280 ( 5.511 13.834 0.000) 14.891 2.475 ( 14.753 39.084 0.000) 41.775 2.518 ( -2.633 1.091 0.000) 2.850 2.718 ( 5.499 2.139 -0.000) 5.901 3.109 ( -6.599 -4.201 0.000) 7.823 3.281 ( -5.190 -4.770 0.000) 7.049 3.440 ( 4.165 -3.324 -0.000) 5.329 3.626 ( 19.838 6.087 -0.000) 20.751 3.635 ( 15.203 1.246 -0.000) 15.254 3.716 ( 10.743 8.525 -0.000) 13.714 3.968 ( -0.353 10.100 0.000) 10.106 4.097 ( 2.732 23.632 0.000) 23.790 4.152 ( 7.512 21.543 0.000) 22.815 4.327 ( -0.538 2.615 0.000) 2.670 4.721 ( 2.451 12.617 0.000) 12.853 5.121 ( -0.081 -3.330 -0.000) 3.331 5.485 ( -3.251 -0.822 0.000) 3.353 5.982 ( 25.112 -2.068 -0.000) 25.197 5.991 ( 2.001 5.068 0.000) 5.449 6.070 ( 5.048 -5.528 -0.000) 7.487 6.211 ( -5.390 -23.984 -0.000) 24.582 6.236 ( -13.854 5.839 0.000) 15.035 6.588 ( -9.436 12.236 0.000) 15.452 6.670 ( -20.951 20.338 0.000) 29.199 6.740 ( -15.104 20.941 0.000) 25.820 7.133 ( 3.429 14.020 0.000) 14.433 7.486 ( 10.381 6.342 -0.000) 12.165 7.697 ( -16.766 7.214 0.000) 18.252 7.866 ( 35.491 35.674 0.000) 50.321 7.888 ( 26.365 28.706 0.000) 38.976 8.526 ( 21.944 17.998 -0.000) 28.381 8.721 ( 8.113 25.790 0.000) 27.036 9.205 ( 25.176 17.252 -0.000) 30.520 11.430 ( 2.642 2.034 -0.000) 3.335 12.104 ( -2.255 -2.021 0.000) 3.028 12.340 ( -3.493 -2.919 0.000) 4.552 14.456 ( -4.139 -6.264 -0.000) 7.508 15.702 ( 14.431 -4.072 -0.000) 14.994 15.907 ( 13.705 -3.210 -0.000) 14.076 15.913 ( -7.956 -15.087 -0.000) 17.056 16.000 ( 12.830 -1.496 -0.000) 12.917 16.262 ( -1.685 11.550 0.000) 11.673 16.431 ( -2.660 17.002 0.000) 17.209 20.568 ( 4.702 26.365 0.000) 26.781 20.833 ( 7.337 21.377 0.000) 22.601 21.910 ( 2.551 8.755 0.000) 9.119 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -5.261 2.199 2.610) 6.271 2.441 ( -7.780 2.653 2.782) 8.678 2.464 ( -3.873 2.420 2.831) 5.373 2.537 ( -2.486 1.441 1.903) 3.447 2.616 ( 0.024 5.133 -3.527) 6.228 2.657 ( -4.328 3.910 0.956) 5.911 2.777 ( 3.653 5.968 3.295) 7.734 2.800 ( -0.231 0.749 -0.477) 0.917 2.887 ( -1.539 3.914 3.097) 5.223 3.010 ( -1.823 0.636 3.069) 3.626 3.125 ( 0.453 1.139 -2.864) 3.116 3.419 ( 3.890 0.746 10.430) 11.157 3.746 ( 14.424 -6.371 10.502) 18.945 3.844 ( 2.948 10.238 -6.650) 12.559 4.200 ( 1.120 24.169 -0.267) 24.197 4.302 ( -4.035 22.087 -1.835) 22.527 4.461 ( 0.408 14.657 6.564) 16.065 4.587 ( -2.815 -3.701 8.632) 9.805 4.959 ( -1.298 10.123 -5.555) 11.619 5.195 ( -0.379 -11.910 0.858) 11.946 5.336 ( -3.720 -15.318 -0.943) 15.792 5.409 ( -6.764 -3.599 1.147) 7.747 5.546 ( -5.955 -8.818 2.071) 10.841 5.803 ( -0.095 -23.291 3.695) 23.582 6.100 ( -3.040 -17.018 -0.599) 17.297 6.272 ( -3.836 -13.282 5.921) 15.039 6.318 ( -1.245 -16.068 1.020) 16.148 6.956 ( -1.822 -33.679 5.496) 34.173 7.109 ( -2.146 19.129 1.222) 19.288 7.267 ( -12.808 -25.988 0.430) 28.976 7.562 ( -14.367 -13.095 3.615) 19.773 8.090 ( 0.256 26.251 0.302) 26.254 8.634 ( -12.810 4.634 2.782) 13.903 9.336 ( -1.275 26.351 5.965) 27.048 9.588 ( -12.233 10.572 0.438) 16.174 10.041 ( -0.480 26.411 1.698) 26.470 10.090 ( -11.385 25.106 0.042) 27.566 10.779 ( -19.901 7.809 1.157) 21.410 11.285 ( 6.019 0.196 2.821) 6.650 12.093 ( -1.672 -2.413 0.701) 3.018 12.111 ( -1.602 -11.002 2.168) 11.328 14.037 ( -0.236 -5.437 3.383) 6.408 14.408 ( 5.879 -7.516 19.372) 21.594 15.899 ( 1.440 5.711 6.140) 8.508 15.944 ( 2.151 27.423 1.114) 27.529 16.307 ( 1.238 29.260 0.120) 29.287 16.451 ( 0.166 18.405 3.257) 18.692 17.047 ( -4.087 -2.043 8.140) 9.335 22.231 ( -14.483 11.478 0.002) 18.480 22.455 ( -16.150 10.890 2.574) 19.647 23.005 ( -14.844 8.805 3.446) 17.599 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 10.352 15.589 0.000) 18.714 2.068 ( 9.827 11.350 0.000) 15.013 2.247 ( 3.363 6.492 0.000) 7.311 2.449 ( 4.186 3.399 -0.000) 5.392 2.475 ( 6.157 6.134 -0.000) 8.691 2.486 ( 7.406 4.656 -0.000) 8.748 2.704 ( 5.441 7.199 0.000) 9.023 2.880 ( 5.686 1.920 -0.000) 6.001 2.939 ( -1.688 -2.116 -0.000) 2.707 3.072 ( -4.039 -3.765 0.000) 5.522 3.095 ( -3.562 3.419 0.000) 4.937 3.547 ( 6.763 7.086 0.000) 9.795 3.902 ( 9.665 -2.218 -0.000) 9.916 4.111 ( 19.961 0.185 -0.000) 19.961 4.184 ( 20.018 3.729 -0.000) 20.362 4.308 ( 13.147 11.643 -0.000) 17.562 4.484 ( 4.762 11.607 0.000) 12.546 4.716 ( 3.520 9.438 0.000) 10.073 4.733 ( 7.231 23.355 0.000) 24.449 4.940 ( 0.215 -9.665 -0.000) 9.668 5.002 ( 9.760 -0.258 -0.000) 9.763 5.347 ( -6.117 2.317 0.000) 6.542 5.481 ( -13.763 -15.403 -0.000) 20.656 5.964 ( -19.237 0.121 0.000) 19.237 6.012 ( -7.630 -6.596 0.000) 10.086 6.238 ( 6.886 2.461 -0.000) 7.313 6.272 ( -4.794 -0.700 0.000) 4.845 6.536 ( -20.009 14.527 0.000) 24.726 6.732 ( -13.049 22.854 0.000) 26.317 6.933 ( 15.817 9.720 -0.000) 18.565 7.058 ( -25.786 -2.523 0.000) 25.909 7.793 ( 10.892 25.972 0.000) 28.163 8.161 ( 26.861 2.828 -0.000) 27.009 8.746 ( 6.231 24.744 0.000) 25.517 9.202 ( 30.525 23.564 -0.000) 38.562 9.311 ( 23.677 17.102 -0.000) 29.207 9.681 ( 23.934 28.202 0.000) 36.989 9.989 ( 21.397 13.520 -0.000) 25.310 11.470 ( -0.444 -1.528 -0.000) 1.591 12.041 ( -1.844 0.457 0.000) 1.900 12.173 ( -7.318 -3.040 0.000) 7.924 14.260 ( -4.672 -4.890 -0.000) 6.763 15.248 ( -13.694 -18.187 -0.000) 22.766 16.085 ( 24.535 -2.274 -0.000) 24.640 16.139 ( 11.326 -4.183 -0.000) 12.074 16.337 ( 19.679 1.658 -0.000) 19.749 16.435 ( 5.092 7.179 0.000) 8.802 16.793 ( -2.765 17.261 0.000) 17.481 21.289 ( 12.959 27.241 0.000) 30.167 21.537 ( 13.916 26.258 0.000) 29.717 22.298 ( 9.337 17.815 0.000) 20.113 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -8.901 6.145 5.358) 12.071 2.381 ( -4.706 4.558 -1.461) 6.713 2.446 ( -5.631 3.983 2.627) 7.381 2.552 ( -2.446 5.055 5.688) 7.993 2.628 ( -6.819 5.859 0.988) 9.044 2.714 ( 0.176 0.904 1.198) 1.511 2.808 ( -0.905 3.150 -5.042) 6.013 2.879 ( -3.170 1.939 7.399) 8.280 2.943 ( 0.836 -0.677 0.290) 1.114 2.985 ( -0.230 2.889 2.169) 3.620 3.133 ( -2.554 2.598 -1.196) 3.835 3.464 ( 2.066 -1.213 14.734) 14.928 4.009 ( 1.735 2.871 -1.995) 3.903 4.037 ( 25.154 -6.542 9.186) 27.566 4.357 ( -0.125 -8.652 4.056) 9.556 4.472 ( 3.510 1.921 3.565) 5.359 4.689 ( -2.451 4.221 6.209) 7.898 4.754 ( -1.565 3.682 1.805) 4.389 4.773 ( -0.353 -7.957 4.648) 9.222 5.031 ( 6.806 -9.815 -1.562) 12.046 5.079 ( -7.248 0.725 -0.686) 7.316 5.225 ( -3.977 -9.089 1.525) 10.038 5.361 ( 1.469 4.154 -0.758) 4.471 5.413 ( 7.050 -19.095 8.073) 21.897 5.577 ( 1.223 -19.408 -1.797) 19.529 6.036 ( 1.200 4.435 4.557) 6.471 6.331 ( -0.583 -4.443 6.782) 8.129 6.541 ( -20.074 -11.209 1.328) 23.030 6.572 ( -3.430 11.557 7.496) 14.196 7.019 ( -21.771 -1.697 6.060) 22.662 7.584 ( -4.334 26.309 -1.601) 26.712 8.236 ( -19.253 2.402 10.064) 21.857 8.723 ( -1.590 25.349 1.877) 25.468 9.288 ( -20.782 1.266 -5.200) 21.460 9.837 ( -4.013 21.986 4.394) 22.777 10.178 ( -18.906 14.823 3.902) 24.339 10.460 ( -6.093 19.785 0.828) 20.718 10.604 ( -19.037 13.855 6.307) 24.376 11.328 ( 1.524 -2.194 2.353) 3.560 11.888 ( 0.915 -8.086 4.056) 9.092 12.041 ( -2.098 1.043 2.065) 3.123 13.951 ( 2.107 -4.463 7.932) 9.342 14.388 ( 8.721 -9.194 28.176) 30.895 15.944 ( 2.410 -2.361 14.505) 14.892 16.498 ( 2.475 20.588 6.307) 21.674 16.798 ( -6.390 15.185 2.687) 16.693 16.833 ( -5.831 18.916 0.272) 19.797 16.891 ( -10.188 5.347 5.458) 12.735 22.143 ( -23.651 19.910 -0.001) 30.915 22.333 ( -24.646 19.985 4.383) 32.032 22.878 ( -21.336 16.814 5.822) 27.781 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 4.316 5.473 0.000) 6.971 2.416 ( 4.501 6.631 0.000) 8.015 2.463 ( 4.148 7.034 0.000) 8.166 2.624 ( 5.474 2.971 -0.000) 6.228 2.671 ( 4.660 2.801 -0.000) 5.437 2.678 ( 5.916 0.946 -0.000) 5.991 2.768 ( -2.230 0.391 0.000) 2.264 2.889 ( -4.188 -1.085 0.000) 4.326 2.997 ( 4.825 -0.913 -0.000) 4.911 3.022 ( 0.568 0.761 0.000) 0.949 3.121 ( 4.471 4.621 0.000) 6.430 3.607 ( -1.609 -3.274 -0.000) 3.648 3.973 ( 2.515 -5.004 -0.000) 5.600 4.239 ( -6.587 -3.961 0.000) 7.686 4.239 ( -7.757 -25.595 -0.000) 26.745 4.592 ( 10.181 3.084 -0.000) 10.637 4.759 ( 10.136 4.027 -0.000) 10.907 4.766 ( -5.440 2.677 0.000) 6.063 4.837 ( -24.285 -6.109 0.000) 25.042 4.968 ( 1.220 -7.515 -0.000) 7.613 5.115 ( -7.804 5.700 0.000) 9.664 5.233 ( -5.596 6.089 0.000) 8.269 5.342 ( 9.535 -2.399 -0.000) 9.832 5.512 ( -21.095 -10.658 0.000) 23.635 5.535 ( -17.088 2.745 0.000) 17.307 6.088 ( 2.142 -3.226 -0.000) 3.873 6.397 ( -2.910 -0.182 0.000) 2.916 6.550 ( -11.349 21.216 0.000) 24.061 6.654 ( 4.800 -0.328 -0.000) 4.811 7.092 ( -0.840 20.311 0.000) 20.328 7.545 ( 24.144 5.806 -0.000) 24.832 8.391 ( 3.594 17.299 0.000) 17.668 8.706 ( 26.491 -2.176 -0.000) 26.580 9.253 ( -2.059 22.032 0.000) 22.128 9.871 ( 19.661 4.793 -0.000) 20.237 10.213 ( 17.957 17.940 -0.000) 25.383 10.476 ( 19.683 5.002 -0.000) 20.309 10.668 ( 13.812 19.244 0.000) 23.688 11.353 ( -4.183 -3.773 0.000) 5.633 11.934 ( -9.503 -3.018 0.000) 9.970 12.060 ( 1.247 1.824 0.000) 2.210 14.054 ( -5.979 -5.112 0.000) 7.866 14.666 ( -12.050 -13.769 -0.000) 18.297 16.096 ( -2.952 -5.354 -0.000) 6.113 16.548 ( 23.370 -2.410 -0.000) 23.494 16.816 ( 19.629 4.733 -0.000) 20.192 16.837 ( 18.140 6.029 -0.000) 19.116 16.973 ( -3.051 9.309 0.000) 9.797 22.143 ( 19.798 23.550 0.000) 30.766 22.381 ( 19.025 23.070 0.000) 29.902 22.941 ( 15.407 19.171 0.000) 24.595 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -2.327 -3.330 -0.000) 4.062 2.481 ( 0.298 1.693 0.000) 1.719 2.676 ( -0.653 -3.198 -0.000) 3.264 2.678 ( 2.634 5.616 0.000) 6.203 2.732 ( 1.104 -2.447 -0.000) 2.685 2.750 ( -0.267 1.127 0.000) 1.158 2.811 ( -0.409 0.773 0.000) 0.874 2.881 ( 4.958 3.785 -0.000) 6.238 3.030 ( 3.123 -2.934 -0.000) 4.285 3.085 ( 1.661 0.122 -0.000) 1.666 3.268 ( 2.288 1.640 -0.000) 2.815 3.455 ( -11.833 -17.342 -0.000) 20.994 3.497 ( -0.310 -3.558 -0.000) 3.571 3.918 ( -16.222 -4.781 0.000) 16.912 3.940 ( -35.075 -14.337 0.000) 37.892 4.009 ( -3.783 -2.104 0.000) 4.329 4.137 ( -25.337 -3.962 0.000) 25.645 4.536 ( -28.534 -10.888 0.000) 30.541 4.617 ( -27.835 -9.755 0.000) 29.495 4.740 ( 0.302 -0.050 -0.000) 0.306 4.870 ( -4.428 -6.294 -0.000) 7.695 5.119 ( -0.511 -5.668 -0.000) 5.691 5.270 ( -0.332 3.815 0.000) 3.829 5.340 ( 4.246 -0.408 -0.000) 4.265 5.601 ( -1.996 6.835 0.000) 7.120 6.198 ( -6.512 -2.547 0.000) 6.992 6.399 ( 23.473 -0.052 -0.000) 23.473 6.812 ( -1.801 14.112 0.000) 14.227 7.038 ( 20.032 2.207 -0.000) 20.153 7.444 ( 2.623 11.342 0.000) 11.641 8.067 ( 19.150 2.460 -0.000) 19.308 8.632 ( -1.863 6.382 0.000) 6.649 9.141 ( 20.708 -1.574 -0.000) 20.768 9.547 ( -3.707 12.981 0.000) 13.500 10.256 ( 14.137 0.273 -0.000) 14.140 10.637 ( 1.248 4.844 0.000) 5.002 10.824 ( 11.882 0.058 -0.000) 11.882 11.123 ( 1.716 7.981 0.000) 8.163 11.264 ( 2.042 -0.648 -0.000) 2.143 11.747 ( -3.507 0.012 0.000) 3.507 12.142 ( 3.084 1.261 -0.000) 3.332 13.828 ( -6.334 -4.363 0.000) 7.691 14.225 ( -8.563 -9.026 -0.000) 12.442 15.895 ( -5.124 -5.117 0.000) 7.242 16.741 ( 2.774 -4.195 -0.000) 5.030 17.150 ( 9.676 5.507 -0.000) 11.134 17.297 ( 15.211 4.704 -0.000) 15.922 17.325 ( 15.937 4.910 -0.000) 16.676 22.946 ( 20.543 13.872 -0.000) 24.788 23.145 ( 19.067 13.020 -0.000) 23.088 23.586 ( 16.177 11.365 -0.000) 19.770 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -11.286 -1.850 0.000) 11.436 2.489 ( -2.251 2.593 0.000) 3.434 2.516 ( -6.664 -2.105 0.000) 6.988 2.647 ( -2.195 -0.807 0.000) 2.339 2.764 ( 0.380 0.812 0.000) 0.896 2.809 ( 1.012 -0.065 -0.000) 1.014 2.857 ( 0.922 1.228 0.000) 1.536 2.880 ( -4.127 -0.625 0.000) 4.174 2.974 ( -26.220 0.168 0.000) 26.221 3.031 ( 0.920 -2.246 -0.000) 2.427 3.078 ( -3.735 -2.042 0.000) 4.256 3.194 ( 0.857 1.078 0.000) 1.378 3.325 ( 0.815 -0.441 -0.000) 0.926 3.478 ( 2.435 -1.763 -0.000) 3.007 3.692 ( -6.796 -1.668 0.000) 6.998 3.696 ( -7.167 2.240 0.000) 7.509 3.837 ( -21.089 -0.625 0.000) 21.099 3.963 ( -20.510 -0.866 0.000) 20.528 3.995 ( -3.450 1.527 0.000) 3.772 4.680 ( -4.004 -2.129 0.000) 4.535 4.680 ( -2.716 -0.974 0.000) 2.885 4.981 ( -3.045 -0.460 0.000) 3.079 5.326 ( 0.593 0.729 0.000) 0.940 5.446 ( 3.259 0.277 -0.000) 3.271 5.618 ( -0.602 -0.942 -0.000) 1.117 6.073 ( -2.346 -0.946 0.000) 2.530 6.797 ( 13.926 0.004 -0.000) 13.926 6.953 ( 0.779 0.054 -0.000) 0.781 7.390 ( 10.587 0.101 -0.000) 10.587 7.617 ( 4.091 -0.746 -0.000) 4.159 8.398 ( 9.591 1.145 -0.000) 9.659 8.635 ( -0.084 -2.648 -0.000) 2.650 9.460 ( 11.291 0.358 -0.000) 11.296 9.625 ( -2.562 1.375 0.000) 2.908 10.472 ( 7.869 -0.108 -0.000) 7.869 10.602 ( -3.190 -2.178 0.000) 3.863 11.001 ( 5.779 0.855 -0.000) 5.842 11.121 ( -5.060 -0.212 0.000) 5.064 11.338 ( 4.234 -1.281 -0.000) 4.424 11.775 ( 1.749 0.839 -0.000) 1.939 12.208 ( 2.374 -0.582 -0.000) 2.444 13.664 ( -3.789 -0.892 0.000) 3.892 13.982 ( -3.189 -3.059 0.000) 4.419 15.737 ( -2.663 -1.828 0.000) 3.230 16.676 ( -0.754 -1.819 -0.000) 1.969 17.386 ( 6.482 0.025 -0.000) 6.482 17.582 ( 7.533 0.012 -0.000) 7.533 17.628 ( 8.136 -0.005 -0.000) 8.136 23.440 ( 13.137 0.031 -0.000) 13.137 23.600 ( 12.309 -0.301 -0.000) 12.313 23.978 ( 10.668 -0.340 -0.000) 10.674 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 3.463 -15.001 -8.634) 17.652 2.170 ( 6.214 -13.017 2.356) 14.615 2.296 ( 2.523 -8.656 -4.878) 10.251 2.353 ( 4.906 -9.604 -3.156) 11.237 2.478 ( 0.835 -3.853 -2.443) 4.638 2.519 ( 5.748 -3.341 2.911) 7.258 2.651 ( 6.802 -1.235 -3.473) 7.736 2.758 ( 2.604 -3.656 -5.397) 7.019 2.893 ( -2.708 2.725 -3.331) 5.085 2.986 ( -6.050 4.441 -7.472) 10.590 3.227 ( -0.633 5.375 1.296) 5.565 3.429 ( 7.490 5.037 -11.894) 14.931 3.605 ( 16.614 2.378 1.029) 16.815 3.665 ( 24.214 2.579 -0.723) 24.361 3.761 ( 11.626 -13.393 5.455) 18.555 4.129 ( 7.411 -7.678 -11.408) 15.621 4.285 ( -1.751 20.133 -12.700) 23.868 4.492 ( 1.107 -4.491 -12.419) 13.252 4.890 ( 0.352 -2.356 5.492) 5.986 5.129 ( -0.004 -15.866 0.570) 15.876 5.215 ( -2.168 -16.052 0.180) 16.199 5.396 ( -3.501 0.115 -6.838) 7.683 5.576 ( -3.472 -6.260 0.445) 7.172 6.025 ( -2.961 -5.357 -7.990) 10.065 6.077 ( -3.326 -7.000 -8.365) 11.403 6.271 ( 11.114 -5.732 -2.803) 12.816 6.704 ( -27.737 -10.840 3.039) 29.935 7.064 ( -20.271 -5.924 -2.667) 21.287 7.379 ( 8.706 -6.653 -14.260) 17.983 7.546 ( -33.421 -22.047 -0.718) 40.044 7.628 ( -32.024 -16.352 -4.982) 36.301 7.803 ( -19.594 -6.660 -2.768) 20.879 8.096 ( 9.772 -23.746 -1.598) 25.728 8.730 ( 28.084 -3.340 -14.042) 31.576 8.884 ( 22.495 -23.560 -5.458) 33.028 9.135 ( 33.840 -23.113 -0.516) 40.983 9.422 ( 31.614 -2.545 -5.490) 32.188 10.084 ( 7.993 -32.676 -2.968) 33.770 11.372 ( -0.204 2.053 -5.741) 6.100 12.087 ( -2.026 -3.949 -2.745) 5.219 12.226 ( -5.739 -4.194 -6.951) 9.942 14.111 ( -2.854 -0.120 -10.762) 11.134 14.732 ( -6.067 12.331 -35.726) 38.278 15.532 ( 18.071 4.551 -0.325) 18.638 15.723 ( 13.152 3.975 -2.061) 13.894 15.856 ( 19.229 3.967 -0.230) 19.635 16.267 ( 2.454 -0.400 -15.665) 15.861 16.948 ( -1.507 -10.121 -16.294) 19.241 21.677 ( 3.820 -25.039 -1.124) 25.354 21.841 ( 4.672 -28.743 -6.558) 29.850 22.469 ( 3.917 -24.585 -10.212) 26.908 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 9.668 -14.888 -7.441) 19.248 2.096 ( 9.488 -10.609 3.166) 14.580 2.206 ( 5.151 -8.227 -5.064) 10.948 2.322 ( 8.231 -7.459 -8.411) 13.934 2.418 ( 2.602 -4.630 -4.481) 6.949 2.606 ( 7.595 -3.882 1.920) 8.743 2.658 ( 4.600 -6.099 0.079) 7.639 2.845 ( 6.194 -1.556 -3.856) 7.460 2.891 ( -1.697 1.540 -4.228) 4.810 2.947 ( -3.973 2.253 -8.002) 9.213 3.200 ( -3.891 -0.385 6.445) 7.538 3.469 ( 2.736 -3.436 -10.377) 11.268 3.818 ( 11.719 -4.918 -6.047) 14.075 4.108 ( 20.344 -1.102 0.071) 20.373 4.145 ( 16.647 -5.350 -8.984) 19.659 4.204 ( 21.864 -9.574 -6.169) 24.653 4.360 ( 5.494 -11.565 -6.360) 14.296 4.616 ( 4.277 -24.559 -3.960) 25.241 4.782 ( 1.547 12.941 -5.459) 14.130 4.892 ( 0.666 -5.876 -6.739) 8.965 5.011 ( 12.442 -7.071 3.889) 14.830 5.264 ( -11.843 1.650 -7.796) 14.274 5.533 ( -6.830 11.615 5.464) 14.540 5.877 ( -9.358 5.311 -10.219) 14.840 5.988 ( -5.258 0.046 -5.386) 7.527 6.073 ( -2.022 -5.232 -12.764) 13.942 6.233 ( -9.462 -0.935 -5.595) 11.031 6.531 ( -22.102 -14.190 -0.633) 26.273 6.679 ( -12.563 -21.637 -4.611) 25.441 6.901 ( -26.164 0.893 -15.186) 30.265 6.943 ( 19.450 -8.594 -0.432) 21.269 7.675 ( 7.571 -25.614 -9.815) 28.456 8.097 ( 28.114 -6.042 -5.578) 29.292 8.669 ( 10.875 -28.505 -4.765) 30.879 9.146 ( 30.412 -18.747 -7.534) 36.512 9.294 ( 27.061 -20.070 -1.329) 33.718 9.637 ( 21.508 -31.338 -3.733) 38.192 9.946 ( 22.889 -11.779 -4.444) 26.123 11.383 ( -0.624 0.440 -8.935) 8.967 11.988 ( -0.140 -2.843 -4.784) 5.566 12.037 ( -5.538 -1.002 -12.490) 13.699 14.065 ( -3.460 2.180 -16.078) 16.590 14.828 ( -11.529 14.278 -41.987) 45.822 15.990 ( 4.225 2.614 -15.993) 16.747 16.068 ( 23.532 2.817 -2.956) 23.884 16.333 ( 19.455 -1.764 -0.521) 19.542 16.377 ( 12.990 -5.725 -3.534) 14.629 16.628 ( -2.360 -17.485 -15.457) 23.457 21.272 ( 13.858 -28.316 -2.121) 31.596 21.415 ( 15.508 -29.591 -10.479) 35.013 22.129 ( 11.951 -22.343 -15.651) 29.782 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -25.798 0.000 0.000) 25.798 1.269 ( -28.383 0.000 0.000) 28.383 1.899 ( -12.799 0.000 0.000) 12.799 2.078 ( -7.353 0.000 0.000) 7.353 2.093 ( -7.093 0.000 0.000) 7.093 2.223 ( -16.045 0.000 0.000) 16.045 2.335 ( -44.503 0.000 0.000) 44.503 2.598 ( 0.588 -0.000 -0.000) 0.588 2.612 ( -1.925 0.000 0.000) 1.925 3.269 ( -1.918 0.000 0.000) 1.918 3.316 ( 3.054 -0.000 -0.000) 3.054 3.358 ( 0.682 -0.000 -0.000) 0.682 3.361 ( 0.539 -0.000 -0.000) 0.539 3.449 ( 3.032 -0.000 -0.000) 3.032 3.628 ( -9.629 0.000 0.000) 9.629 3.969 ( -6.768 0.000 0.000) 6.768 4.081 ( -24.885 0.000 0.000) 24.885 4.096 ( -17.038 0.000 0.000) 17.038 4.334 ( -4.676 0.000 0.000) 4.676 4.717 ( -15.097 0.000 0.000) 15.097 5.119 ( 3.077 -0.000 -0.000) 3.077 5.510 ( -8.771 0.000 0.000) 8.771 5.667 ( 9.208 -0.000 -0.000) 9.208 5.977 ( -7.537 0.000 0.000) 7.537 6.010 ( -0.103 0.000 0.000) 0.103 6.262 ( 30.182 -0.000 -0.000) 30.182 6.524 ( -5.133 0.000 0.000) 5.133 6.570 ( -24.808 0.000 0.000) 24.808 7.047 ( -25.154 0.000 0.000) 25.154 7.057 ( -24.169 0.000 0.000) 24.169 7.189 ( -9.973 0.000 0.000) 9.973 7.296 ( -12.598 0.000 0.000) 12.598 7.309 ( -33.964 0.000 0.000) 33.964 7.409 ( -31.134 0.000 0.000) 31.134 8.078 ( -5.454 0.000 0.000) 5.454 8.248 ( -17.827 0.000 0.000) 17.827 8.656 ( -24.978 0.000 0.000) 24.978 8.839 ( -16.696 0.000 0.000) 16.696 11.397 ( -2.530 0.000 0.000) 2.530 12.130 ( 2.055 -0.000 -0.000) 2.055 12.378 ( 2.400 -0.000 -0.000) 2.400 14.503 ( 7.209 -0.000 -0.000) 7.209 15.534 ( 3.979 -0.000 -0.000) 3.979 15.753 ( 3.702 -0.000 -0.000) 3.702 15.826 ( 3.595 -0.000 -0.000) 3.595 16.012 ( 12.421 -0.000 -0.000) 12.421 16.279 ( -11.554 0.000 0.000) 11.554 16.471 ( -12.185 0.000 0.000) 12.185 20.545 ( -27.610 0.000 0.000) 27.610 20.764 ( -22.627 0.000 0.000) 22.627 21.889 ( -8.345 0.000 0.000) 8.345 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 16.132 -0.000 3.671) 16.544 2.093 ( 16.283 -0.000 -8.819) 18.517 2.274 ( 11.402 -0.000 -6.028) 12.898 2.289 ( 9.685 -0.000 -2.956) 10.126 2.444 ( 4.627 0.000 3.804) 5.990 2.498 ( 4.085 -0.000 -6.353) 7.553 2.553 ( -0.458 -0.000 -1.160) 1.247 2.730 ( 5.640 -0.000 -4.929) 7.490 2.977 ( -7.463 -0.000 -4.525) 8.728 3.110 ( -7.056 -0.000 -8.250) 10.856 3.201 ( -6.007 -0.000 -1.544) 6.202 3.286 ( -2.980 0.000 1.183) 3.206 3.310 ( -0.690 -0.000 -0.315) 0.758 3.439 ( -8.013 -0.000 -9.375) 12.333 3.703 ( 17.807 0.000 5.466) 18.627 4.060 ( 8.272 -0.000 -11.955) 14.537 4.306 ( -17.690 -0.000 -12.769) 21.817 4.482 ( 3.648 -0.000 -11.423) 11.992 4.888 ( 2.737 0.000 4.908) 5.620 5.127 ( 15.974 -0.000 0.245) 15.976 5.248 ( 16.132 -0.000 -1.649) 16.216 5.429 ( -0.263 -0.000 -7.088) 7.093 5.609 ( 7.738 -0.000 0.313) 7.744 5.956 ( 8.724 0.000 5.331) 10.224 6.125 ( 7.310 -0.000 -11.591) 13.703 6.227 ( 7.336 -0.000 -6.506) 9.805 7.040 ( 10.753 -0.000 0.025) 10.753 7.179 ( 3.257 -0.000 -15.729) 16.062 7.377 ( 8.705 0.000 3.426) 9.355 7.873 ( 23.697 -0.000 -1.166) 23.726 8.096 ( 23.933 -0.000 -2.589) 24.073 8.203 ( 24.352 -0.000 1.303) 24.386 8.313 ( 6.513 -0.000 -16.940) 18.149 8.318 ( 6.072 -0.000 0.307) 6.080 8.478 ( 22.256 -0.000 -7.396) 23.452 8.581 ( 19.719 -0.000 -3.661) 20.056 8.920 ( 0.456 -0.000 -12.487) 12.496 10.004 ( 35.465 -0.000 -4.051) 35.696 11.374 ( -1.891 -0.000 -5.274) 5.602 12.110 ( 4.465 -0.000 -3.151) 5.465 12.286 ( 4.880 -0.000 -7.238) 8.730 14.142 ( 0.204 -0.000 -10.808) 10.810 14.797 ( -13.069 -0.000 -36.986) 39.227 15.341 ( -4.992 0.000 0.315) 5.002 15.572 ( -4.539 0.000 -0.022) 4.539 15.648 ( -4.388 0.000 -0.180) 4.392 16.252 ( 0.370 -0.000 -17.925) 17.929 16.964 ( 10.163 -0.000 -17.094) 19.887 21.643 ( 24.590 -0.000 -1.489) 24.635 21.798 ( 28.943 -0.000 -6.714) 29.711 22.432 ( 24.821 -0.000 -10.876) 27.099 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 0.000 -0.188 -0.000) 0.188 2.488 ( -0.000 1.178 0.000) 1.178 2.549 ( 0.000 0.383 0.000) 0.383 2.582 ( -0.000 3.916 0.000) 3.916 2.598 ( 0.000 3.579 -0.000) 3.579 2.679 ( -0.000 5.162 0.000) 5.162 2.754 ( 0.000 4.274 0.000) 4.274 2.791 ( 0.000 1.034 -0.000) 1.034 2.908 ( 0.000 5.077 0.000) 5.077 3.020 ( 0.000 -1.434 -0.000) 1.434 3.131 ( 0.000 3.984 0.000) 3.984 3.370 ( 0.000 1.241 0.000) 1.241 3.601 ( 0.000 -6.885 -0.000) 6.885 3.810 ( 0.000 11.531 0.000) 11.531 4.187 ( 0.000 24.771 0.000) 24.771 4.347 ( 0.000 21.436 -0.000) 21.436 4.446 ( 0.000 12.076 0.000) 12.076 4.619 ( 0.000 -5.477 0.000) 5.477 4.975 ( 0.000 12.618 -0.000) 12.618 5.195 ( 0.000 -12.641 0.000) 12.641 5.369 ( 0.000 -21.264 0.000) 21.264 5.478 ( 0.000 -4.316 0.000) 4.316 5.614 ( 0.000 -8.576 -0.000) 8.576 5.805 ( 0.000 -25.567 -0.000) 25.567 6.133 ( 0.000 -16.704 0.000) 16.704 6.319 ( -0.000 -12.028 0.000) 12.028 6.324 ( 0.000 -20.017 -0.000) 20.017 6.975 ( 0.000 -34.054 0.000) 34.054 7.130 ( 0.000 19.011 0.000) 19.011 7.400 ( 0.000 -26.079 0.000) 26.079 7.714 ( 0.000 -14.263 0.000) 14.263 8.081 ( 0.000 27.319 -0.000) 27.319 8.766 ( 0.000 3.745 -0.000) 3.745 9.345 ( 0.000 27.038 0.000) 27.038 9.715 ( 0.000 9.532 -0.000) 9.532 10.043 ( 0.000 26.430 0.000) 26.430 10.207 ( 0.000 24.210 0.000) 24.210 11.099 ( -0.000 4.923 -0.000) 4.923 11.107 ( 0.000 1.502 0.000) 1.502 12.110 ( 0.000 -2.639 0.000) 2.639 12.128 ( 0.000 -11.594 0.000) 11.594 14.041 ( 0.000 -6.164 0.000) 6.164 14.347 ( 0.000 -6.865 -0.000) 6.865 15.884 ( 0.000 5.908 0.000) 5.908 15.921 ( 0.000 27.966 0.000) 27.966 16.293 ( 0.000 30.267 -0.000) 30.267 16.447 ( 0.000 18.822 0.000) 18.822 17.086 ( 0.000 -2.008 0.000) 2.008 22.379 ( 0.000 11.725 0.000) 11.725 22.621 ( 0.000 10.615 0.000) 10.615 23.160 ( 0.000 8.382 0.000) 8.382 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 12.762 17.033 0.000) 21.284 1.861 ( 7.006 20.937 0.000) 22.078 2.198 ( 1.438 6.577 0.000) 6.733 2.274 ( 9.848 9.476 -0.000) 13.667 2.330 ( 7.476 5.420 -0.000) 9.234 2.447 ( -0.358 4.092 0.000) 4.108 2.603 ( 3.356 6.112 0.000) 6.973 2.759 ( 5.896 2.076 -0.000) 6.251 3.012 ( -6.141 -3.053 0.000) 6.858 3.139 ( -0.453 20.579 0.000) 20.584 3.181 ( -6.548 -5.225 0.000) 8.377 3.393 ( 6.845 2.064 -0.000) 7.149 3.614 ( 16.107 -2.842 -0.000) 16.356 3.691 ( 25.945 0.667 -0.000) 25.954 3.765 ( 10.739 -3.207 -0.000) 11.208 4.133 ( 4.798 7.483 0.000) 8.889 4.393 ( 3.763 9.823 0.000) 10.519 4.641 ( 2.696 20.922 0.000) 21.095 4.643 ( 1.357 21.886 0.000) 21.928 4.955 ( -0.963 -13.105 -0.000) 13.141 4.973 ( -3.532 9.362 0.000) 10.006 5.439 ( -3.315 0.218 0.000) 3.322 5.643 ( -3.834 -17.101 -0.000) 17.526 6.014 ( 22.096 5.352 -0.000) 22.735 6.093 ( -2.352 0.401 0.000) 2.385 6.161 ( 1.697 7.392 0.000) 7.585 6.427 ( -22.408 12.047 0.000) 25.441 6.897 ( -15.954 14.058 0.000) 21.263 7.115 ( -26.950 19.108 0.000) 33.037 7.150 ( -25.932 25.732 0.000) 36.532 7.556 ( -0.985 1.902 0.000) 2.142 7.573 ( 10.644 27.139 0.000) 29.152 7.806 ( -12.964 3.371 0.000) 13.395 8.453 ( 23.065 26.984 0.000) 35.499 8.539 ( 34.651 30.031 -0.000) 45.854 8.810 ( 24.138 10.721 -0.000) 26.412 9.300 ( 15.648 22.377 0.000) 27.306 9.529 ( 20.467 21.135 0.000) 29.420 11.453 ( 1.536 0.059 -0.000) 1.537 12.089 ( -2.327 0.556 0.000) 2.392 12.300 ( -4.775 -0.934 0.000) 4.865 14.342 ( -3.217 -5.121 -0.000) 6.047 15.478 ( -8.155 -20.105 -0.000) 21.696 15.639 ( 16.987 -6.005 -0.000) 18.017 15.829 ( 14.654 -4.383 -0.000) 15.296 15.941 ( 17.346 -3.879 -0.000) 17.775 16.420 ( -0.844 3.934 0.000) 4.023 16.844 ( -2.024 18.782 0.000) 18.890 21.139 ( 2.874 29.112 0.000) 29.253 21.349 ( 5.268 28.721 0.000) 29.200 22.179 ( 3.044 17.761 0.000) 18.020 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -1.863 1.196 1.295) 2.565 2.475 ( -3.036 1.360 0.898) 3.446 2.546 ( -4.994 4.585 4.538) 8.158 2.584 ( -1.688 3.133 2.622) 4.420 2.716 ( -0.425 3.901 -2.914) 4.888 2.754 ( -4.021 5.466 0.968) 6.854 2.796 ( 1.274 0.837 -2.485) 2.915 2.913 ( 2.045 2.170 0.380) 3.006 2.932 ( -1.059 0.402 -1.718) 2.058 2.981 ( -0.650 1.082 4.771) 4.935 3.192 ( -2.403 4.475 0.282) 5.088 3.416 ( 2.728 -0.030 9.612) 9.992 3.586 ( 15.570 -8.361 8.050) 19.420 3.952 ( 3.031 1.315 -2.534) 4.164 4.349 ( 0.646 -16.317 -4.347) 16.899 4.448 ( 0.509 0.394 7.333) 7.362 4.698 ( 0.518 -8.827 2.841) 9.288 4.746 ( 1.136 -21.081 2.582) 21.269 4.794 ( -0.193 14.160 -0.813) 14.185 4.893 ( 3.717 -10.407 2.107) 11.250 5.181 ( -0.476 -16.990 -0.829) 17.017 5.209 ( 1.252 -27.105 1.521) 27.177 5.295 ( 2.628 -5.487 0.647) 6.118 5.385 ( -1.232 -4.254 1.586) 4.704 5.683 ( -6.961 -9.972 0.011) 12.161 6.035 ( -0.525 2.857 1.800) 3.417 6.346 ( -0.766 -9.553 3.946) 10.364 6.614 ( -1.860 13.355 3.871) 14.029 6.913 ( -13.619 -9.521 0.325) 16.620 7.377 ( -12.301 -0.395 2.499) 12.559 7.643 ( -2.482 24.043 0.712) 24.181 8.521 ( -7.602 8.889 2.678) 11.999 8.763 ( -3.458 15.562 1.488) 16.011 9.620 ( -11.355 0.716 -2.345) 11.616 9.879 ( -1.023 20.614 3.362) 20.911 10.466 ( -8.542 13.305 1.544) 15.886 10.512 ( -1.718 18.604 0.639) 18.694 10.946 ( -14.043 8.329 4.833) 17.027 11.287 ( 3.030 -0.156 -0.960) 3.182 11.887 ( -0.405 -10.070 1.340) 10.166 12.078 ( -1.391 1.065 1.147) 2.094 13.918 ( 1.166 -6.198 3.147) 7.048 14.251 ( 4.703 -7.733 16.001) 18.384 15.903 ( 1.523 -2.921 7.833) 8.497 16.455 ( 1.586 20.523 3.474) 20.875 16.870 ( -1.710 24.138 0.505) 24.204 16.905 ( -1.859 23.115 0.343) 23.192 17.039 ( -4.482 3.516 4.155) 7.051 22.538 ( -14.440 18.787 -0.090) 23.695 22.746 ( -15.142 17.732 1.968) 23.400 23.244 ( -13.697 14.768 2.471) 20.292 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 5.213 8.952 0.000) 10.359 2.318 ( 4.924 11.385 0.000) 12.405 2.391 ( 3.172 7.426 0.000) 8.075 2.519 ( 4.648 3.336 -0.000) 5.722 2.549 ( 6.493 1.682 -0.000) 6.708 2.575 ( 4.593 3.999 -0.000) 6.090 2.799 ( 1.009 1.905 0.000) 2.155 2.883 ( 5.293 -1.903 -0.000) 5.625 2.913 ( 0.729 -0.528 -0.000) 0.900 3.045 ( 2.181 1.491 -0.000) 2.642 3.092 ( -6.454 -2.002 0.000) 6.757 3.626 ( -0.315 -0.878 -0.000) 0.933 3.847 ( 11.068 -3.357 -0.000) 11.566 4.130 ( 22.210 2.704 -0.000) 22.374 4.229 ( 21.911 1.182 -0.000) 21.943 4.342 ( -0.740 -25.663 -0.000) 25.674 4.494 ( 10.465 4.506 -0.000) 11.394 4.673 ( 3.259 4.672 0.000) 5.696 4.908 ( 12.449 -3.009 -0.000) 12.808 5.105 ( -3.169 10.349 0.000) 10.823 5.144 ( -2.356 14.768 0.000) 14.954 5.330 ( -11.139 -0.887 0.000) 11.174 5.439 ( -9.176 5.814 0.000) 10.863 5.901 ( -14.905 -4.268 0.000) 15.504 6.019 ( -27.909 4.460 0.000) 28.263 6.292 ( 3.458 2.243 -0.000) 4.122 6.294 ( -13.846 2.212 0.000) 14.021 6.913 ( -22.349 19.975 0.000) 29.974 7.015 ( -31.376 1.052 0.000) 31.393 7.071 ( 15.440 4.906 -0.000) 16.201 7.228 ( -14.126 21.178 0.000) 25.457 8.161 ( 26.731 -1.549 -0.000) 26.776 8.294 ( 6.925 22.340 0.000) 23.388 9.229 ( 6.111 21.835 0.000) 22.673 9.407 ( 25.897 3.363 -0.000) 26.114 9.759 ( 27.191 21.130 -0.000) 34.436 10.023 ( 24.948 5.814 -0.000) 25.617 10.359 ( 15.728 23.311 0.000) 28.120 11.418 ( -1.729 -3.618 -0.000) 4.009 12.067 ( -1.926 1.778 0.000) 2.622 12.137 ( -9.830 -0.694 0.000) 9.855 14.166 ( -5.027 -4.401 0.000) 6.681 14.900 ( -10.869 -16.289 -0.000) 19.582 16.019 ( 27.437 -3.636 -0.000) 27.677 16.050 ( 10.423 -4.569 -0.000) 11.381 16.336 ( 26.026 -1.167 -0.000) 26.053 16.508 ( 10.387 0.687 -0.000) 10.409 17.054 ( -3.892 8.249 0.000) 9.121 21.827 ( 11.179 24.796 0.000) 27.200 22.071 ( 11.453 25.195 0.000) 27.676 22.695 ( 8.808 20.251 0.000) 22.084 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -3.817 3.817 2.262) 5.852 2.453 ( -2.305 2.305 -1.503) 3.590 2.536 ( -4.897 4.897 2.835) 7.484 2.630 ( -1.904 1.904 5.788) 6.384 2.708 ( -1.687 1.687 -0.333) 2.409 2.767 ( -5.451 5.451 1.019) 7.775 2.848 ( 2.917 -2.917 -4.358) 6.001 2.860 ( -0.920 0.920 -5.872) 6.014 2.957 ( -2.779 2.779 9.209) 10.013 3.040 ( -1.149 1.149 1.724) 2.369 3.214 ( -4.250 4.250 0.079) 6.011 3.441 ( 1.036 -1.036 12.557) 12.642 3.852 ( 17.169 -17.169 16.668) 29.451 3.955 ( 14.853 -14.853 -7.174) 22.197 4.047 ( 4.683 -4.683 1.162) 6.724 4.302 ( 19.635 -19.635 0.293) 27.770 4.504 ( 2.341 -2.341 18.701) 18.991 4.514 ( 11.356 -11.356 -13.037) 20.686 4.807 ( 10.508 -10.508 -0.600) 14.872 4.870 ( 15.292 -15.292 0.713) 21.638 5.080 ( 6.254 -6.254 13.499) 16.138 5.088 ( -1.370 1.370 -7.041) 7.303 5.213 ( 2.591 -2.591 3.822) 5.294 5.374 ( -1.923 1.923 -2.665) 3.807 5.393 ( -4.613 4.613 4.889) 8.153 6.202 ( 3.383 -3.383 6.030) 7.697 6.393 ( -11.208 11.208 4.026) 16.354 6.438 ( -9.443 9.443 -2.958) 13.678 6.962 ( -13.638 13.638 -2.874) 19.500 7.065 ( -10.793 10.793 10.054) 18.277 8.014 ( -13.134 13.134 -7.274) 19.947 8.306 ( -7.857 7.857 15.129) 18.771 9.145 ( -10.999 10.999 5.754) 16.585 9.319 ( -7.341 7.341 -12.349) 16.133 10.172 ( -9.780 9.780 -0.177) 13.831 10.397 ( -9.482 9.482 10.129) 16.806 10.754 ( -8.216 8.216 0.998) 11.662 10.874 ( -13.397 13.397 2.710) 19.139 11.282 ( 1.947 -1.947 1.001) 2.930 11.776 ( 2.806 -2.806 0.712) 4.032 12.080 ( -2.411 2.411 2.223) 4.070 13.865 ( 4.003 -4.003 5.218) 7.699 14.221 ( 7.150 -7.150 21.082) 23.382 15.884 ( 3.178 -3.178 11.374) 12.230 16.699 ( -0.684 0.684 11.313) 11.354 16.975 ( -10.851 10.851 -0.171) 15.346 17.140 ( -11.378 11.378 -0.092) 16.091 17.161 ( -11.784 11.784 0.035) 16.666 22.577 ( -21.666 21.666 -0.134) 30.641 22.764 ( -21.501 21.501 2.710) 30.528 23.247 ( -18.666 18.666 3.383) 26.614 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 1.436 3.866 0.000) 4.124 2.487 ( -0.102 -0.094 0.000) 0.138 2.598 ( 4.128 6.076 0.000) 7.345 2.635 ( 3.569 0.511 -0.000) 3.605 2.661 ( 5.371 -2.049 -0.000) 5.749 2.767 ( 4.603 2.860 -0.000) 5.419 2.771 ( -0.140 1.448 0.000) 1.455 2.885 ( -5.024 0.594 0.000) 5.059 2.939 ( 5.791 -4.284 -0.000) 7.203 3.038 ( 2.526 0.372 -0.000) 2.554 3.199 ( 4.335 2.732 -0.000) 5.124 3.514 ( -1.340 -5.694 -0.000) 5.849 3.634 ( -6.910 -19.590 -0.000) 20.773 4.034 ( 1.302 -0.939 -0.000) 1.605 4.160 ( -9.784 -3.406 0.000) 10.360 4.644 ( -0.654 2.250 0.000) 2.344 4.741 ( -21.888 -3.804 0.000) 22.216 4.749 ( -24.641 -3.088 0.000) 24.834 4.778 ( -0.529 -1.495 -0.000) 1.586 4.862 ( 15.330 -3.094 -0.000) 15.639 5.187 ( -22.384 0.257 0.000) 22.385 5.225 ( -26.704 -2.487 0.000) 26.820 5.323 ( 8.560 0.272 -0.000) 8.564 5.382 ( -14.843 -1.833 0.000) 14.956 5.680 ( -7.987 7.048 0.000) 10.652 6.055 ( 1.133 -0.677 -0.000) 1.320 6.386 ( -8.992 -0.938 0.000) 9.041 6.656 ( 10.423 -0.116 -0.000) 10.424 6.916 ( -9.918 13.428 0.000) 16.694 7.433 ( -2.275 12.267 0.000) 12.476 7.608 ( 25.407 1.249 -0.000) 25.438 8.666 ( 26.022 -1.434 -0.000) 26.062 8.671 ( -1.125 9.480 0.000) 9.547 9.615 ( -2.175 13.376 0.000) 13.551 9.899 ( 21.205 -1.106 -0.000) 21.234 10.489 ( 14.053 9.296 -0.000) 16.850 10.514 ( 19.027 -0.115 -0.000) 19.027 11.002 ( 9.717 13.500 0.000) 16.633 11.272 ( -2.390 -4.766 -0.000) 5.332 11.901 ( -10.886 -0.690 0.000) 10.908 12.091 ( 1.448 0.995 -0.000) 1.757 13.962 ( -6.710 -3.912 0.000) 7.767 14.410 ( -9.570 -11.638 -0.000) 15.067 15.986 ( -3.241 -5.388 -0.000) 6.288 16.488 ( 22.296 -2.983 -0.000) 22.495 16.874 ( 24.843 1.419 -0.000) 24.884 16.909 ( 22.587 1.727 -0.000) 22.653 17.087 ( 0.227 2.274 0.000) 2.285 22.537 ( 18.768 14.469 -0.000) 23.698 22.767 ( 17.346 13.977 -0.000) 22.277 23.270 ( 14.221 12.211 -0.000) 18.744 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( -5.727 -1.683 0.000) 5.969 2.519 ( -0.405 2.204 0.000) 2.241 2.605 ( -1.486 -3.286 -0.000) 3.606 2.679 ( 1.452 -2.627 -0.000) 3.002 2.765 ( -0.243 0.502 0.000) 0.558 2.788 ( 0.682 4.847 0.000) 4.895 2.819 ( -0.255 0.357 0.000) 0.439 2.906 ( 2.295 -0.864 -0.000) 2.452 2.994 ( 4.318 -0.372 -0.000) 4.334 3.057 ( 0.896 -2.896 -0.000) 3.031 3.249 ( -4.967 -1.686 0.000) 5.246 3.301 ( 0.904 -1.389 -0.000) 1.657 3.422 ( 2.562 -3.928 -0.000) 4.689 3.783 ( -44.401 -0.094 0.000) 44.401 3.898 ( -12.530 1.836 0.000) 12.664 3.966 ( -14.079 -1.496 0.000) 14.158 4.113 ( -16.759 0.862 0.000) 16.781 4.420 ( -33.221 -0.358 0.000) 33.223 4.511 ( -32.703 -0.440 0.000) 32.706 4.730 ( -1.324 -0.398 0.000) 1.383 4.766 ( -3.796 -3.825 -0.000) 5.388 5.055 ( -0.982 -0.831 0.000) 1.287 5.320 ( -0.541 0.860 0.000) 1.016 5.329 ( 5.008 -0.566 -0.000) 5.040 5.662 ( -3.358 -0.772 0.000) 3.446 6.156 ( -6.491 -1.775 0.000) 6.730 6.401 ( 23.701 0.012 -0.000) 23.701 6.957 ( -1.551 -0.003 0.000) 1.551 7.054 ( 21.438 -0.465 -0.000) 21.443 7.553 ( 2.171 -1.192 -0.000) 2.476 8.086 ( 20.533 0.304 -0.000) 20.535 8.676 ( -3.387 -2.908 0.000) 4.464 9.133 ( 20.587 0.769 -0.000) 20.602 9.700 ( -4.328 2.026 0.000) 4.779 10.236 ( 15.453 -1.350 -0.000) 15.512 10.665 ( -1.491 -2.408 -0.000) 2.832 10.819 ( 12.334 0.068 -0.000) 12.334 11.226 ( 6.147 -3.783 -0.000) 7.218 11.228 ( -3.557 2.606 0.000) 4.409 11.760 ( -1.783 0.669 0.000) 1.904 12.147 ( 3.341 -0.839 -0.000) 3.445 13.768 ( -6.322 -1.406 0.000) 6.477 14.073 ( -5.701 -6.091 -0.000) 8.343 15.808 ( -4.164 -3.353 0.000) 5.346 16.667 ( 3.323 -3.057 -0.000) 4.516 17.200 ( 11.066 -0.259 -0.000) 11.069 17.342 ( 16.574 0.001 -0.000) 16.574 17.372 ( 17.418 -0.026 -0.000) 17.418 23.091 ( 20.226 0.056 -0.000) 20.226 23.275 ( 18.795 -0.638 -0.000) 18.806 23.698 ( 15.952 -0.746 -0.000) 15.970 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -8.996 8.996 0.000) 12.722 2.510 ( -1.528 1.528 0.000) 2.160 2.560 ( -2.821 2.821 0.000) 3.989 2.634 ( 0.087 -0.087 -0.000) 0.123 2.774 ( 0.473 -0.473 -0.000) 0.669 2.793 ( 0.999 -0.999 -0.000) 1.413 2.885 ( -1.293 1.293 0.000) 1.828 2.926 ( -5.641 5.641 0.000) 7.978 2.967 ( 3.580 -3.580 -0.000) 5.064 3.018 ( 2.536 -2.536 -0.000) 3.586 3.212 ( -1.383 1.383 0.000) 1.956 3.258 ( -25.668 25.668 0.000) 36.300 3.307 ( 1.289 -1.289 -0.000) 1.822 3.424 ( 3.613 -3.613 -0.000) 5.110 3.714 ( -5.109 5.109 0.000) 7.225 3.799 ( -7.595 7.595 0.000) 10.741 4.025 ( -18.442 18.442 0.000) 26.080 4.044 ( -3.406 3.406 0.000) 4.816 4.130 ( -17.077 17.077 0.000) 24.150 4.679 ( -1.645 1.645 0.000) 2.327 4.691 ( -2.015 2.015 0.000) 2.849 5.003 ( -2.728 2.728 0.000) 3.858 5.324 ( 0.909 -0.909 -0.000) 1.286 5.449 ( 1.513 -1.513 -0.000) 2.140 5.563 ( 3.097 -3.097 -0.000) 4.379 6.073 ( -1.070 1.070 0.000) 1.513 6.767 ( 7.488 -7.488 -0.000) 10.589 6.832 ( 7.083 -7.083 -0.000) 10.017 7.337 ( 7.039 -7.039 -0.000) 9.955 7.502 ( 8.665 -8.665 -0.000) 12.254 8.399 ( 3.953 -3.953 -0.000) 5.591 8.505 ( 7.225 -7.225 -0.000) 10.218 9.439 ( 6.081 -6.081 -0.000) 8.600 9.589 ( 1.292 -1.292 -0.000) 1.827 10.476 ( 5.038 -5.038 -0.000) 7.125 10.502 ( 2.454 -2.454 -0.000) 3.471 10.998 ( 4.110 -4.110 -0.000) 5.813 11.129 ( -3.690 3.690 0.000) 5.219 11.264 ( 6.113 -6.113 -0.000) 8.645 11.773 ( 0.885 -0.885 -0.000) 1.252 12.173 ( 2.676 -2.676 -0.000) 3.784 13.685 ( -2.961 2.961 0.000) 4.187 13.953 ( -0.091 0.091 0.000) 0.129 15.727 ( -0.810 0.810 0.000) 1.145 16.651 ( 0.885 -0.885 -0.000) 1.252 17.325 ( 6.147 -6.147 -0.000) 8.693 17.516 ( 6.773 -6.773 -0.000) 9.578 17.556 ( 7.290 -7.290 -0.000) 10.310 23.301 ( 13.280 -13.280 -0.000) 18.781 23.462 ( 12.999 -12.999 -0.000) 18.383 23.854 ( 11.468 -11.468 -0.000) 16.219 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 6.082 -19.086 -5.780) 20.849 1.875 ( 11.930 -16.088 4.641) 20.559 2.120 ( 3.601 -8.622 -8.958) 12.944 2.141 ( 8.647 -11.611 -8.712) 16.896 2.396 ( 0.089 -4.261 -4.487) 6.189 2.440 ( 7.478 -4.290 5.547) 10.251 2.580 ( 2.613 -5.416 -1.526) 6.204 2.710 ( 6.655 -1.530 -5.056) 8.497 2.964 ( -6.394 3.559 -3.959) 8.320 3.060 ( -6.343 -0.148 -6.830) 9.322 3.252 ( -0.905 -11.814 6.450) 13.490 3.382 ( 5.566 -3.290 -1.365) 6.608 3.540 ( 12.618 2.038 -8.717) 15.472 3.674 ( 25.260 -1.024 -1.401) 25.320 3.729 ( 16.204 2.382 -1.922) 16.491 3.884 ( 7.910 -14.427 -23.214) 28.454 4.290 ( 2.135 -9.949 -6.651) 12.156 4.563 ( 0.875 -21.895 -3.267) 22.155 4.769 ( -0.031 -1.193 -2.243) 2.541 4.845 ( 3.173 -9.623 -0.700) 10.157 4.926 ( -1.949 -5.452 -8.336) 10.150 5.418 ( -4.071 2.725 -4.300) 6.518 5.613 ( -1.852 13.565 -0.711) 13.709 5.905 ( 5.278 -6.566 -10.955) 13.819 5.970 ( -1.630 -1.747 -14.660) 14.854 6.140 ( 12.480 -6.998 -2.106) 14.462 6.466 ( -22.690 -12.242 3.464) 26.014 6.891 ( -17.340 -12.556 -0.725) 21.420 7.046 ( -21.713 -23.587 -7.947) 33.030 7.122 ( -27.374 -18.504 -4.152) 33.301 7.391 ( 0.676 -6.943 -11.926) 13.817 7.533 ( 4.059 -25.646 -4.371) 26.330 7.735 ( -13.770 -6.001 -6.118) 16.219 8.343 ( 22.271 -29.498 -8.626) 37.954 8.511 ( 32.507 -25.868 -5.820) 41.949 8.694 ( 29.014 -13.634 -10.824) 33.836 9.243 ( 19.751 -25.904 -2.127) 32.644 9.441 ( 23.421 -20.620 -8.986) 32.472 11.385 ( 0.286 -0.333 -9.058) 9.068 12.001 ( -0.887 -4.421 -6.954) 8.288 12.137 ( -3.895 -4.423 -15.085) 16.195 14.134 ( -3.093 2.725 -16.843) 17.340 15.030 ( -7.962 17.194 -45.187) 48.999 15.627 ( 17.087 4.707 -0.761) 17.740 15.808 ( 12.034 4.418 -2.928) 13.149 15.937 ( 17.476 3.828 -0.282) 17.892 16.240 ( 1.650 -2.714 -17.179) 17.470 16.669 ( -1.522 -17.678 -17.329) 24.802 21.100 ( 4.155 -31.771 -4.891) 32.412 21.207 ( 5.654 -32.629 -11.732) 35.132 21.968 ( 4.532 -23.658 -19.516) 31.002 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 15.023 -15.023 -3.900) 21.601 1.855 ( 13.588 -13.588 4.765) 19.798 2.055 ( 6.783 -6.783 -9.430) 13.452 2.144 ( 10.302 -10.302 -11.076) 18.301 2.350 ( 2.656 -2.656 -4.470) 5.838 2.501 ( 6.138 -6.138 -4.183) 9.636 2.519 ( 7.000 -7.000 9.645) 13.821 2.784 ( 4.326 -4.326 -3.737) 7.169 2.905 ( 8.755 -8.755 3.090) 12.761 2.960 ( -0.886 0.886 -3.364) 3.590 3.132 ( 0.024 -0.024 -1.152) 1.152 3.424 ( 0.323 -0.323 -5.783) 5.801 3.729 ( 4.516 -4.516 -22.552) 23.439 3.961 ( 16.970 -16.970 -16.478) 29.112 3.974 ( 13.141 -13.141 0.320) 18.587 4.008 ( 14.455 -14.455 -1.013) 20.467 4.041 ( 15.650 -15.650 -1.123) 22.161 4.208 ( 6.013 -6.013 -6.321) 10.596 4.612 ( 11.657 -11.657 5.746) 17.458 4.779 ( 13.297 -13.297 -7.198) 20.135 5.012 ( -2.470 2.470 -7.621) 8.383 5.381 ( -6.828 6.828 -1.144) 9.724 5.869 ( -16.326 16.326 -0.768) 23.101 5.943 ( 6.469 -6.469 -29.897) 31.265 6.007 ( -5.465 5.465 -5.364) 9.408 6.036 ( -3.640 3.640 -2.700) 5.813 6.290 ( -4.254 4.254 -6.047) 8.530 6.401 ( -0.627 0.627 1.168) 1.466 6.427 ( -2.676 2.676 0.385) 3.803 6.681 ( 15.622 -15.622 2.161) 22.198 7.038 ( -14.493 14.493 -17.730) 27.101 7.237 ( 15.050 -15.050 -11.916) 24.393 7.885 ( 18.531 -18.531 -6.478) 26.995 8.132 ( 21.411 -21.411 -12.696) 32.834 8.562 ( 33.905 -33.905 -3.123) 48.051 8.953 ( 32.521 -32.521 -11.369) 47.376 8.967 ( 19.751 -19.751 0.030) 27.931 9.642 ( 19.535 -19.535 -2.413) 27.732 11.385 ( 0.250 -0.250 -12.016) 12.021 11.941 ( 1.697 -1.697 -9.249) 9.555 12.036 ( -0.817 0.817 -20.277) 20.310 14.131 ( -4.410 4.410 -18.733) 19.743 15.130 ( -15.112 15.112 -47.722) 52.289 16.030 ( 0.219 -0.219 -17.964) 17.967 16.043 ( 9.960 -9.960 0.292) 14.088 16.212 ( 9.352 -9.352 0.097) 13.226 16.241 ( 8.734 -8.734 -0.138) 12.353 16.293 ( 8.790 -8.790 -17.893) 21.787 20.752 ( 21.984 -21.984 -6.740) 31.812 20.893 ( 20.756 -20.756 -15.708) 33.292 21.759 ( 13.834 -13.834 -24.329) 31.219 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -21.195 0.000 0.000) 21.195 1.788 ( -23.190 0.000 0.000) 23.190 2.152 ( -12.006 0.000 0.000) 12.006 2.191 ( -5.743 0.000 0.000) 5.743 2.236 ( -6.910 0.000 0.000) 6.910 2.453 ( -7.575 0.000 0.000) 7.575 2.583 ( 0.889 -0.000 -0.000) 0.889 2.682 ( -4.637 0.000 0.000) 4.637 3.107 ( -25.657 0.000 0.000) 25.657 3.215 ( 0.996 -0.000 -0.000) 0.996 3.297 ( -0.224 0.000 0.000) 0.224 3.322 ( 2.548 -0.000 -0.000) 2.548 3.333 ( 2.342 -0.000 -0.000) 2.342 3.355 ( 6.208 -0.000 -0.000) 6.208 3.673 ( 3.750 -0.000 -0.000) 3.750 4.087 ( -6.081 0.000 0.000) 6.081 4.354 ( -10.254 0.000 0.000) 10.254 4.615 ( -22.801 0.000 0.000) 22.801 4.638 ( -19.909 0.000 0.000) 19.909 4.966 ( 12.608 -0.000 -0.000) 12.608 5.038 ( -13.231 0.000 0.000) 13.231 5.490 ( 3.831 -0.000 -0.000) 3.831 5.677 ( 17.501 -0.000 -0.000) 17.501 5.707 ( -10.374 0.000 0.000) 10.374 6.131 ( -4.658 0.000 0.000) 4.658 6.138 ( -8.119 0.000 0.000) 8.119 6.746 ( -14.181 0.000 0.000) 14.181 7.055 ( -20.281 0.000 0.000) 20.281 7.402 ( -0.843 0.000 0.000) 0.843 7.438 ( -18.603 0.000 0.000) 18.603 7.592 ( -27.858 0.000 0.000) 27.858 7.629 ( -29.162 0.000 0.000) 29.162 7.968 ( -30.520 0.000 0.000) 30.520 8.039 ( -28.903 0.000 0.000) 28.903 8.197 ( -6.190 0.000 0.000) 6.190 8.510 ( -8.507 0.000 0.000) 8.507 9.008 ( -6.557 0.000 0.000) 6.557 9.352 ( -35.345 0.000 0.000) 35.345 11.433 ( -0.824 0.000 0.000) 0.824 12.115 ( -0.668 0.000 0.000) 0.668 12.350 ( 0.261 -0.000 -0.000) 0.261 14.377 ( 5.439 -0.000 -0.000) 5.439 15.442 ( 5.106 -0.000 -0.000) 5.106 15.587 ( 22.722 -0.000 -0.000) 22.722 15.667 ( 4.715 -0.000 -0.000) 4.715 15.743 ( 4.577 -0.000 -0.000) 4.577 16.430 ( -3.499 0.000 0.000) 3.499 16.866 ( -18.870 0.000 0.000) 18.870 21.121 ( -28.734 0.000 0.000) 28.734 21.301 ( -29.412 0.000 0.000) 29.412 22.153 ( -17.547 0.000 0.000) 17.547 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 20.540 -0.000 -4.854) 21.106 1.721 ( 20.202 0.000 5.808) 21.021 2.023 ( 13.549 -0.000 -10.022) 16.853 2.095 ( 9.505 -0.000 -9.621) 13.524 2.338 ( 5.910 0.000 6.782) 8.995 2.418 ( 4.013 -0.000 -3.236) 5.156 2.561 ( -0.368 -0.000 -2.395) 2.423 2.623 ( 5.222 -0.000 -5.912) 7.888 3.094 ( 8.162 -0.000 -2.006) 8.405 3.165 ( 3.461 -0.000 -5.296) 6.327 3.294 ( -3.087 -0.000 -1.276) 3.340 3.297 ( 0.577 -0.000 -0.449) 0.731 3.319 ( 6.971 -0.000 0.402) 6.983 3.352 ( -2.097 0.000 0.898) 2.281 3.580 ( -4.985 -0.000 -10.878) 11.966 3.815 ( 14.248 -0.000 -24.648) 28.470 4.269 ( 9.402 -0.000 -5.911) 11.106 4.560 ( 20.199 -0.000 -2.769) 20.388 4.768 ( 12.673 0.000 4.307) 13.385 4.826 ( 0.507 -0.000 -8.912) 8.926 4.955 ( 8.406 -0.000 -10.433) 13.398 5.458 ( -3.676 -0.000 -5.435) 6.561 5.630 ( -13.964 0.000 -2.546) 14.194 5.763 ( 10.099 0.000 6.444) 11.980 5.995 ( 4.091 -0.000 -15.587) 16.115 6.063 ( 8.666 -0.000 -8.107) 11.867 6.780 ( 13.906 -0.000 3.207) 14.271 7.105 ( 20.619 -0.000 4.736) 21.156 7.114 ( 3.960 -0.000 -25.940) 26.240 7.412 ( 18.969 -0.000 -2.181) 19.094 7.554 ( 28.635 -0.000 -2.907) 28.782 7.670 ( 27.036 -0.000 2.774) 27.178 7.915 ( 28.733 -0.000 -6.198) 29.394 7.967 ( 29.297 -0.000 -5.798) 29.865 8.193 ( 6.418 -0.000 -0.442) 6.433 8.333 ( 7.786 -0.000 -20.194) 21.643 8.866 ( 6.843 -0.000 -11.847) 13.681 9.219 ( 41.098 -0.000 -10.423) 42.399 11.380 ( 0.691 -0.000 -8.539) 8.566 12.012 ( 5.080 -0.000 -7.946) 9.431 12.178 ( 5.574 -0.000 -15.941) 16.887 14.170 ( -3.442 -0.000 -16.522) 16.877 15.118 ( -18.765 -0.000 -46.686) 50.316 15.445 ( -5.107 0.000 0.353) 5.120 15.667 ( -4.704 0.000 -0.043) 4.704 15.741 ( -4.565 0.000 -0.218) 4.570 16.231 ( 1.935 -0.000 -20.079) 20.172 16.685 ( 17.593 -0.000 -18.090) 25.235 21.064 ( 32.903 -0.000 -6.841) 33.606 21.157 ( 32.823 -0.000 -11.465) 34.767 21.926 ( 23.932 -0.000 -20.877) 31.759 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 0.000 -1.038 -0.000) 1.038 2.501 ( 0.000 0.252 0.000) 0.252 2.584 ( 0.000 2.502 0.000) 2.502 2.668 ( -0.000 3.557 0.000) 3.557 2.675 ( 0.000 4.585 -0.000) 4.585 2.755 ( -0.000 1.298 0.000) 1.298 2.823 ( -0.000 2.724 0.000) 2.724 2.874 ( 0.000 6.795 -0.000) 6.795 2.949 ( 0.000 -4.912 -0.000) 4.912 2.993 ( 0.000 3.236 0.000) 3.236 3.216 ( 0.000 4.292 0.000) 4.292 3.367 ( 0.000 -1.151 -0.000) 1.151 3.454 ( 0.000 -5.672 -0.000) 5.672 3.918 ( 0.000 0.622 0.000) 0.622 4.340 ( 0.000 -18.256 0.000) 18.256 4.442 ( 0.000 1.126 -0.000) 1.126 4.683 ( 0.000 -34.282 0.000) 34.282 4.740 ( 0.000 -7.368 0.000) 7.368 4.789 ( 0.000 19.306 0.000) 19.306 4.865 ( 0.000 -11.023 -0.000) 11.023 5.160 ( 0.000 -33.010 0.000) 33.010 5.207 ( 0.000 -32.988 -0.000) 32.988 5.279 ( 0.000 6.558 0.000) 6.558 5.402 ( 0.000 -4.903 0.000) 4.903 5.758 ( 0.000 -7.977 0.000) 7.977 6.042 ( 0.000 2.442 -0.000) 2.442 6.355 ( 0.000 -10.887 0.000) 10.887 6.634 ( 0.000 13.795 0.000) 13.795 7.053 ( 0.000 -9.279 -0.000) 9.279 7.493 ( 0.000 4.438 0.000) 4.438 7.679 ( 0.000 18.488 0.000) 18.488 8.578 ( 0.000 17.254 -0.000) 17.254 8.817 ( 0.000 6.265 -0.000) 6.265 9.730 ( 0.000 3.466 0.000) 3.466 9.893 ( 0.000 17.114 0.000) 17.114 10.499 ( 0.000 18.895 0.000) 18.895 10.579 ( 0.000 12.021 0.000) 12.021 11.134 ( 0.000 2.018 0.000) 2.018 11.213 ( 0.000 4.921 -0.000) 4.921 11.892 ( 0.000 -10.567 0.000) 10.567 12.093 ( 0.000 1.120 0.000) 1.120 13.906 ( 0.000 -7.004 0.000) 7.004 14.204 ( 0.000 -7.148 -0.000) 7.148 15.887 ( 0.000 -3.157 0.000) 3.157 16.439 ( 0.000 20.592 0.000) 20.592 16.885 ( 0.000 26.198 -0.000) 26.198 16.922 ( 0.000 24.472 0.000) 24.472 17.082 ( 0.000 3.653 0.000) 3.653 22.688 ( 0.000 18.624 -0.000) 18.624 22.902 ( 0.000 17.102 0.000) 17.102 23.387 ( 0.000 14.067 0.000) 14.067 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 7.064 13.916 0.000) 15.606 2.231 ( 3.419 15.617 0.000) 15.986 2.337 ( 2.030 6.865 0.000) 7.159 2.428 ( 5.257 4.491 -0.000) 6.914 2.430 ( 4.576 5.835 0.000) 7.415 2.516 ( 0.415 3.449 0.000) 3.473 2.688 ( 7.370 1.490 -0.000) 7.519 2.815 ( 2.833 3.824 0.000) 4.759 2.930 ( -3.566 -4.058 -0.000) 5.403 3.072 ( -4.859 -5.422 -0.000) 7.281 3.206 ( -3.471 -4.672 -0.000) 5.820 3.536 ( 17.411 -4.502 -0.000) 17.984 3.609 ( 6.300 -2.632 -0.000) 6.828 3.668 ( 21.511 -1.134 -0.000) 21.541 3.716 ( 16.241 10.371 -0.000) 19.270 4.231 ( 5.580 -2.337 -0.000) 6.050 4.467 ( -1.781 -17.495 -0.000) 17.586 4.605 ( 3.189 10.378 0.000) 10.857 4.826 ( -0.757 -4.088 -0.000) 4.158 5.123 ( -0.020 16.010 0.000) 16.010 5.198 ( -3.449 15.746 0.000) 16.119 5.471 ( -3.551 -2.425 0.000) 4.300 5.567 ( -3.617 9.466 0.000) 10.134 6.119 ( -8.605 1.704 0.000) 8.772 6.148 ( 17.151 6.951 -0.000) 18.506 6.289 ( -0.769 4.954 0.000) 5.013 6.674 ( -27.495 11.697 0.000) 29.880 7.087 ( -17.947 6.131 0.000) 18.966 7.547 ( 5.030 2.059 -0.000) 5.435 7.551 ( -33.719 21.910 0.000) 40.212 7.666 ( -28.609 19.194 0.000) 34.451 7.853 ( -20.183 2.069 0.000) 20.289 8.103 ( 11.071 23.919 0.000) 26.357 8.868 ( 26.360 2.830 -0.000) 26.512 8.948 ( 21.705 21.523 -0.000) 30.567 9.142 ( 33.126 22.227 -0.000) 39.892 9.484 ( 28.464 2.366 -0.000) 28.562 10.116 ( 7.247 30.385 0.000) 31.237 11.426 ( 0.438 -2.984 -0.000) 3.016 12.119 ( -2.608 2.138 0.000) 3.373 12.301 ( -6.017 0.857 0.000) 6.078 14.250 ( -3.100 -4.046 -0.000) 5.097 15.085 ( -7.126 -18.294 -0.000) 19.633 15.535 ( 18.636 -4.707 -0.000) 19.221 15.740 ( 15.239 -4.302 -0.000) 15.834 15.859 ( 19.198 -4.030 -0.000) 19.616 16.434 ( 0.151 -1.957 -0.000) 1.963 17.117 ( -2.234 8.213 0.000) 8.511 21.686 ( 3.539 24.270 0.000) 24.527 21.917 ( 4.391 26.085 0.000) 26.452 22.579 ( 3.204 20.467 0.000) 20.716 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 2.653 -1.008 1.520) 3.219 2.492 ( -0.583 -0.245 -1.651) 1.768 2.618 ( -0.912 1.794 3.960) 4.441 2.645 ( -2.919 2.100 2.889) 4.613 2.749 ( -1.601 0.116 -0.376) 1.649 2.798 ( 1.265 -2.609 -4.767) 5.579 2.840 ( 1.600 2.018 -2.254) 3.422 2.885 ( -3.558 3.829 -0.129) 5.228 3.008 ( -0.848 2.149 4.451) 5.015 3.023 ( 1.216 2.026 2.263) 3.272 3.280 ( -1.996 3.976 0.198) 4.454 3.425 ( 4.588 -0.077 7.416) 8.721 3.436 ( 10.053 -5.155 6.865) 13.220 3.789 ( 4.960 -26.346 -1.772) 26.867 3.934 ( 14.265 -38.802 0.121) 41.341 4.000 ( 2.059 -4.656 0.870) 5.165 4.363 ( 4.586 -11.788 -11.479) 17.081 4.462 ( 2.620 -10.443 14.449) 18.019 4.562 ( 9.091 -27.399 -0.728) 28.877 4.613 ( 9.096 -27.161 0.631) 28.651 4.998 ( 2.525 5.969 8.094) 10.370 5.052 ( 3.335 0.804 -2.323) 4.143 5.208 ( -1.621 -6.789 -0.444) 6.994 5.382 ( -0.740 6.922 -0.120) 6.962 5.584 ( -7.613 -2.721 1.507) 8.224 6.163 ( 0.849 -5.766 3.281) 6.688 6.399 ( -0.094 23.649 0.115) 23.649 6.804 ( -13.858 -1.355 -0.006) 13.924 7.052 ( -2.117 21.975 0.608) 22.086 7.389 ( -13.183 1.630 2.549) 13.526 8.115 ( -0.929 20.923 -1.624) 21.007 8.535 ( -10.524 -2.138 6.202) 12.401 9.172 ( 1.574 19.836 -0.454) 19.903 9.573 ( -11.065 -3.709 -4.091) 12.367 10.248 ( -0.258 15.226 1.548) 15.306 10.583 ( -7.500 0.095 5.022) 9.027 10.824 ( -0.276 12.170 0.014) 12.173 11.104 ( -8.890 6.164 1.121) 10.876 11.261 ( 0.601 -2.128 0.964) 2.412 11.758 ( -0.277 -2.166 -0.894) 2.359 12.124 ( -1.727 2.990 1.512) 3.769 13.797 ( 2.513 -5.565 2.555) 6.619 14.109 ( 3.816 -6.165 11.354) 13.472 15.829 ( 2.046 -3.880 6.179) 7.577 16.680 ( 1.239 3.039 5.776) 6.643 17.146 ( -5.546 10.612 0.320) 11.978 17.297 ( -4.677 15.252 -0.020) 15.953 17.324 ( -4.919 16.006 0.037) 16.745 22.947 ( -13.827 20.528 -0.097) 24.751 23.132 ( -13.738 19.451 1.249) 23.846 23.570 ( -12.236 16.663 1.487) 20.726 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 2.010 6.311 0.000) 6.623 2.474 ( 1.150 3.257 0.000) 3.454 2.519 ( 4.138 4.362 0.000) 6.012 2.561 ( 3.282 1.608 -0.000) 3.655 2.564 ( 3.162 0.546 -0.000) 3.209 2.669 ( 4.112 5.011 0.000) 6.482 2.798 ( -1.561 -1.504 0.000) 2.167 2.807 ( 6.714 -4.755 -0.000) 8.227 2.911 ( 2.880 0.099 -0.000) 2.882 3.049 ( -3.644 -1.965 0.000) 4.140 3.100 ( 5.289 2.801 -0.000) 5.985 3.537 ( 0.017 -6.794 -0.000) 6.794 3.721 ( 1.364 -11.640 -0.000) 11.720 3.935 ( 6.736 -8.850 -0.000) 11.122 4.154 ( 16.797 -0.878 -0.000) 16.820 4.281 ( 24.132 3.808 -0.000) 24.430 4.561 ( 11.011 1.117 -0.000) 11.067 4.622 ( 2.512 -5.952 -0.000) 6.460 4.964 ( 12.752 5.526 -0.000) 13.898 5.173 ( -12.507 -0.798 0.000) 12.533 5.326 ( -15.329 4.436 0.000) 15.957 5.417 ( -6.619 5.794 0.000) 8.797 5.566 ( -9.014 5.605 0.000) 10.614 5.836 ( -20.708 -2.365 0.000) 20.843 6.111 ( -30.552 4.017 0.000) 30.815 6.313 ( 3.128 -0.352 -0.000) 3.148 6.338 ( -20.697 1.688 0.000) 20.766 7.014 ( -33.546 -0.891 0.000) 33.558 7.120 ( 18.762 1.824 -0.000) 18.850 7.271 ( -25.838 12.492 0.000) 28.699 7.587 ( -14.535 12.846 0.000) 19.398 8.123 ( 27.118 -1.839 -0.000) 27.180 8.644 ( 4.508 11.828 0.000) 12.658 9.414 ( 26.807 -1.908 -0.000) 26.874 9.581 ( 7.187 12.476 0.000) 14.398 10.062 ( 25.884 -0.270 -0.000) 25.885 10.090 ( 25.096 11.470 -0.000) 27.593 10.790 ( 9.697 18.581 0.000) 20.959 11.315 ( -1.147 -7.078 -0.000) 7.170 12.100 ( -2.286 1.257 0.000) 2.609 12.134 ( -11.272 0.105 0.000) 11.273 14.088 ( -5.673 -3.240 0.000) 6.533 14.597 ( -8.745 -13.886 -0.000) 16.411 15.954 ( 28.231 -2.598 -0.000) 28.351 15.960 ( 8.601 -4.217 -0.000) 9.579 16.308 ( 29.272 -1.297 -0.000) 29.301 16.489 ( 14.923 -1.965 -0.000) 15.052 17.133 ( -3.211 0.244 0.000) 3.221 22.231 ( 11.418 14.441 0.000) 18.410 22.483 ( 10.612 14.590 0.000) 18.042 23.042 ( 8.335 12.727 0.000) 15.213 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -1.169 -1.815 -0.000) 2.158 2.513 ( 0.686 0.925 0.000) 1.152 2.604 ( 1.119 -4.549 -0.000) 4.684 2.608 ( 4.115 -2.665 -0.000) 4.902 2.707 ( 5.188 4.624 -0.000) 6.949 2.758 ( 1.740 0.155 -0.000) 1.747 2.838 ( 3.489 -0.254 -0.000) 3.498 2.874 ( 6.682 0.071 -0.000) 6.682 2.909 ( -4.529 1.687 0.000) 4.833 3.022 ( 2.253 -2.253 -0.000) 3.187 3.226 ( 3.794 0.298 -0.000) 3.806 3.389 ( 0.388 -6.525 -0.000) 6.537 3.391 ( -6.714 -4.157 0.000) 7.897 4.050 ( 1.184 2.076 0.000) 2.390 4.118 ( -9.065 -0.491 0.000) 9.078 4.672 ( -19.120 -3.150 0.000) 19.377 4.684 ( -26.827 -3.092 0.000) 27.004 4.704 ( -7.255 4.186 0.000) 8.376 4.732 ( -5.812 -2.476 0.000) 6.317 4.821 ( 18.357 -1.221 -0.000) 18.398 5.165 ( -33.731 -0.743 0.000) 33.740 5.201 ( -31.327 0.113 0.000) 31.327 5.331 ( 4.682 0.262 -0.000) 4.690 5.376 ( -5.911 -0.853 0.000) 5.972 5.751 ( -7.627 -0.179 0.000) 7.629 6.042 ( 2.178 -0.860 -0.000) 2.342 6.355 ( -11.005 -2.166 0.000) 11.216 6.636 ( 13.673 -2.031 -0.000) 13.823 7.052 ( -9.428 -0.158 0.000) 9.429 7.546 ( -2.366 -1.524 0.000) 2.814 7.614 ( 25.515 -0.344 -0.000) 25.517 8.657 ( 26.289 0.605 -0.000) 26.296 8.744 ( -2.682 -2.518 0.000) 3.678 9.769 ( -1.548 1.675 0.000) 2.281 9.858 ( 22.081 -2.455 -0.000) 22.217 10.503 ( 19.226 -0.442 -0.000) 19.231 10.577 ( 11.743 -0.708 -0.000) 11.765 11.140 ( 1.931 -8.991 -0.000) 9.196 11.207 ( 5.024 7.074 0.000) 8.676 11.891 ( -10.671 -0.597 0.000) 10.688 12.095 ( 1.219 -0.614 -0.000) 1.365 13.906 ( -7.155 -1.384 0.000) 7.287 14.203 ( -7.008 -8.943 -0.000) 11.362 15.887 ( -3.166 -4.242 -0.000) 5.294 16.439 ( 20.592 -1.867 -0.000) 20.676 16.885 ( 26.198 -0.216 -0.000) 26.199 16.922 ( 24.471 -0.219 -0.000) 24.472 17.082 ( 3.655 -2.381 -0.000) 4.362 22.688 ( 18.624 0.061 -0.000) 18.624 22.902 ( 17.102 -1.000 -0.000) 17.131 23.387 ( 14.067 -1.223 -0.000) 14.120 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -1.766 4.049 0.000) 4.417 2.536 ( 0.759 -3.920 -0.000) 3.993 2.552 ( 2.539 0.001 -0.000) 2.539 2.623 ( 2.490 -2.690 -0.000) 3.666 2.761 ( 0.271 -1.566 -0.000) 1.589 2.833 ( -4.490 1.946 0.000) 4.893 2.869 ( 5.242 -3.623 -0.000) 6.373 2.876 ( 1.509 3.287 0.000) 3.617 2.973 ( 1.849 -5.219 -0.000) 5.537 3.007 ( 1.603 2.120 0.000) 2.658 3.274 ( 1.854 -0.876 -0.000) 2.050 3.322 ( -8.724 10.409 0.000) 13.581 3.338 ( 4.587 -4.494 -0.000) 6.421 3.930 ( -36.652 13.946 0.000) 39.215 3.963 ( -16.795 1.350 0.000) 16.849 3.983 ( -11.672 6.276 0.000) 13.253 4.152 ( -11.487 2.672 0.000) 11.793 4.527 ( -29.279 11.044 0.000) 31.293 4.602 ( -28.060 9.154 0.000) 29.515 4.720 ( -2.091 -0.853 0.000) 2.259 4.746 ( -2.862 2.519 0.000) 3.812 5.078 ( -1.903 2.892 0.000) 3.462 5.299 ( 1.047 -2.940 -0.000) 3.121 5.321 ( 7.147 -0.204 -0.000) 7.150 5.571 ( -2.871 -8.188 -0.000) 8.677 6.129 ( -5.102 -0.769 0.000) 5.159 6.396 ( 23.737 -0.367 -0.000) 23.739 6.812 ( -1.517 -14.006 -0.000) 14.088 7.024 ( 22.246 -2.350 -0.000) 22.369 7.389 ( 2.982 -14.919 -0.000) 15.214 8.096 ( 21.719 0.839 -0.000) 21.736 8.504 ( -3.033 -14.153 -0.000) 14.475 9.158 ( 20.023 0.807 -0.000) 20.039 9.633 ( -3.663 -7.988 -0.000) 8.787 10.219 ( 16.890 -0.366 -0.000) 16.894 10.533 ( -0.916 -10.752 -0.000) 10.791 10.824 ( 12.567 -0.459 -0.000) 12.575 11.098 ( 10.114 -9.196 -0.000) 13.670 11.246 ( -5.695 -0.007 0.000) 5.695 11.765 ( -1.322 -0.087 0.000) 1.325 12.111 ( 3.130 -2.510 -0.000) 4.012 13.777 ( -5.932 2.289 0.000) 6.358 13.982 ( -2.652 -3.028 -0.000) 4.025 15.764 ( -2.630 -1.059 0.000) 2.836 16.618 ( 3.590 -1.870 -0.000) 4.048 17.143 ( 11.311 -5.499 -0.000) 12.577 17.298 ( 15.289 -4.648 -0.000) 15.980 17.324 ( 16.058 -4.928 -0.000) 16.797 22.948 ( 20.518 -13.787 -0.000) 24.719 23.119 ( 19.816 -14.423 -0.000) 24.510 23.555 ( 17.141 -13.092 -0.000) 21.568 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 10.078 -20.716 2.020) 23.126 1.531 ( 18.358 -18.018 6.891) 26.630 1.897 ( 12.385 -12.271 -13.197) 21.867 1.945 ( 4.816 -9.518 -14.157) 17.726 2.273 ( 4.839 -9.176 3.142) 10.839 2.359 ( 6.703 -5.902 7.562) 11.702 2.461 ( -0.834 -5.527 -4.308) 7.057 2.592 ( 13.121 -31.525 11.788) 36.124 2.680 ( 5.935 -2.140 -4.071) 7.508 3.053 ( -6.300 3.002 -5.251) 8.733 3.212 ( -4.618 2.378 -8.504) 9.965 3.387 ( 3.513 -5.320 -9.534) 11.469 3.516 ( 17.884 -4.598 -8.669) 20.399 3.589 ( 14.543 -2.066 -7.704) 16.587 3.666 ( 11.643 -5.964 -6.667) 14.682 3.737 ( 7.300 -3.815 -12.775) 15.200 3.968 ( -2.001 -21.507 -1.076) 21.627 4.175 ( 0.155 -12.927 -10.762) 16.821 4.414 ( 7.044 -15.871 9.556) 19.820 4.605 ( 3.769 -13.735 -11.297) 18.179 5.024 ( 0.245 2.591 -9.115) 9.479 5.479 ( -3.239 0.861 -1.645) 3.733 5.796 ( 8.671 -3.877 -22.575) 24.492 5.970 ( 2.625 1.376 -2.727) 4.027 6.032 ( 14.411 2.624 -2.322) 14.831 6.144 ( -5.356 27.423 -6.499) 28.687 6.256 ( -13.459 -6.223 1.579) 14.912 6.603 ( -9.767 -12.096 1.311) 15.603 6.610 ( -16.869 -17.342 -4.117) 24.541 6.767 ( -18.280 -20.576 1.417) 27.559 7.073 ( 0.548 -13.372 -8.280) 15.737 7.299 ( 11.247 -5.093 -18.202) 21.995 7.608 ( -9.806 -11.593 -8.094) 17.207 7.763 ( 13.171 -22.773 -9.151) 27.853 7.865 ( 34.037 -34.845 -1.928) 48.748 8.346 ( 23.407 -31.261 -24.165) 45.925 8.558 ( 21.160 -26.418 -0.303) 33.849 9.164 ( 27.159 -15.275 -4.084) 31.426 11.375 ( 0.635 -0.384 -13.288) 13.309 11.921 ( 0.359 -3.263 -14.135) 14.511 12.060 ( -1.285 -3.005 -26.295) 26.497 14.238 ( -5.736 8.165 -16.501) 19.284 15.398 ( -10.697 18.133 -48.488) 52.861 15.713 ( 15.495 3.570 -1.745) 15.996 15.897 ( 11.329 4.118 -2.804) 12.376 15.996 ( 13.473 1.583 -0.361) 13.570 16.133 ( -0.599 -9.675 -10.933) 14.612 16.283 ( -2.208 -16.921 -16.087) 23.452 20.427 ( 10.273 -34.492 -15.890) 39.341 20.620 ( 6.663 -23.874 -17.730) 30.475 21.573 ( 5.199 -14.940 -31.253) 35.028 ======================= Grid point 108 (45/77) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -17.023 0.000 0.000) 17.023 2.195 ( -17.214 0.000 0.000) 17.214 2.316 ( -6.562 0.000 0.000) 6.562 2.367 ( -6.220 0.000 0.000) 6.220 2.370 ( -9.470 0.000 0.000) 9.470 2.561 ( -3.602 0.000 0.000) 3.602 2.563 ( 1.051 -0.000 -0.000) 1.051 2.781 ( -5.231 0.000 0.000) 5.231 3.027 ( 8.386 -0.000 -0.000) 8.386 3.202 ( 9.011 -0.000 -0.000) 9.011 3.221 ( 6.025 -0.000 -0.000) 6.025 3.270 ( 3.726 -0.000 -0.000) 3.726 3.313 ( 0.018 -0.000 -0.000) 0.018 3.515 ( 6.331 -0.000 -0.000) 6.331 3.665 ( -16.771 0.000 0.000) 16.771 4.177 ( 0.110 -0.000 -0.000) 0.110 4.486 ( 19.071 -0.000 -0.000) 19.071 4.572 ( -11.070 0.000 0.000) 11.070 4.840 ( 2.070 -0.000 -0.000) 2.070 5.123 ( -16.882 0.000 0.000) 16.882 5.255 ( -12.933 0.000 0.000) 12.933 5.502 ( 2.401 -0.000 -0.000) 2.401 5.600 ( -10.606 0.000 0.000) 10.606 5.909 ( -9.384 0.000 0.000) 9.384 6.233 ( -4.814 0.000 0.000) 4.814 6.287 ( -6.362 0.000 0.000) 6.362 7.028 ( -12.967 0.000 0.000) 12.967 7.340 ( -9.714 0.000 0.000) 9.714 7.371 ( 3.221 -0.000 -0.000) 3.221 7.888 ( -23.189 0.000 0.000) 23.189 8.123 ( -23.783 0.000 0.000) 23.783 8.187 ( -25.148 0.000 0.000) 25.148 8.315 ( -5.316 0.000 0.000) 5.316 8.454 ( -12.493 0.000 0.000) 12.493 8.549 ( -21.465 0.000 0.000) 21.465 8.650 ( -10.696 0.000 0.000) 10.696 9.054 ( 1.014 -0.000 -0.000) 1.014 10.052 ( -32.643 0.000 0.000) 32.643 11.419 ( 2.569 -0.000 -0.000) 2.569 12.149 ( -2.332 0.000 0.000) 2.332 12.363 ( -1.375 0.000 0.000) 1.375 14.283 ( 4.011 -0.000 -0.000) 4.011 15.164 ( 19.271 -0.000 -0.000) 19.271 15.338 ( 4.952 -0.000 -0.000) 4.952 15.572 ( 4.548 -0.000 -0.000) 4.548 15.650 ( 4.418 -0.000 -0.000) 4.418 16.437 ( 2.265 -0.000 -0.000) 2.265 17.140 ( -8.230 0.000 0.000) 8.230 21.656 ( -23.577 0.000 0.000) 23.577 21.876 ( -26.214 0.000 0.000) 26.214 22.550 ( -20.403 0.000 0.000) 20.403 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 24.126 0.000 8.580) 25.607 1.280 ( 22.961 0.000 5.899) 23.707 1.738 ( 14.427 -0.000 -13.735) 19.920 1.899 ( 10.993 -0.000 -16.343) 19.696 2.212 ( 6.454 0.000 8.690) 10.824 2.279 ( 16.530 0.000 5.571) 17.443 2.438 ( 32.659 0.000 9.615) 34.045 2.554 ( 4.358 -0.000 -5.060) 6.678 2.567 ( -0.211 -0.000 -3.292) 3.299 3.161 ( 11.457 -0.000 -19.342) 22.481 3.272 ( 1.637 -0.000 0.295) 1.663 3.322 ( -1.290 -0.000 -10.120) 10.202 3.330 ( -0.539 -0.000 -1.627) 1.713 3.377 ( -0.387 0.000 0.439) 0.585 3.524 ( 4.376 -0.000 -7.094) 8.335 3.700 ( -0.435 -0.000 -23.379) 23.383 4.005 ( 17.300 -0.000 1.468) 17.362 4.179 ( 14.514 -0.000 -13.520) 19.836 4.346 ( 16.104 0.000 9.071) 18.483 4.581 ( 16.041 -0.000 -11.898) 19.972 5.021 ( -2.204 -0.000 -9.544) 9.795 5.558 ( -3.254 -0.000 -13.775) 14.154 5.569 ( 8.722 0.000 6.706) 11.002 5.894 ( 7.818 -0.000 -8.704) 11.700 5.974 ( -7.719 -0.000 -3.888) 8.643 6.191 ( -32.064 0.000 -7.565) 32.944 6.542 ( 7.108 -0.000 1.709) 7.310 6.609 ( 25.004 -0.000 3.354) 25.228 6.986 ( 10.436 -0.000 -29.128) 30.941 6.991 ( 25.187 -0.000 -3.635) 25.448 7.051 ( 21.606 -0.000 -1.113) 21.634 7.253 ( 11.749 0.000 4.829) 12.702 7.292 ( 32.294 -0.000 -2.499) 32.390 7.380 ( 26.117 -0.000 -2.640) 26.250 8.070 ( 5.576 -0.000 -0.782) 5.631 8.085 ( 24.738 -0.000 -33.027) 41.265 8.289 ( 36.770 -0.000 -7.710) 37.570 8.743 ( 13.571 -0.000 -9.687) 16.674 11.367 ( 0.214 -0.000 -13.503) 13.505 11.919 ( 3.838 -0.000 -16.283) 16.730 12.075 ( 4.374 -0.000 -28.476) 28.810 14.311 ( -11.900 -0.000 -13.412) 17.930 15.528 ( -20.612 -0.000 -49.349) 53.481 15.538 ( -3.962 0.000 0.335) 3.976 15.753 ( -3.691 0.000 -0.065) 3.692 15.824 ( -3.594 0.000 -0.228) 3.601 16.145 ( 9.739 -0.000 -12.017) 15.468 16.312 ( 14.494 -0.000 -17.423) 22.663 20.328 ( 40.352 -0.000 -21.209) 45.587 20.569 ( 23.857 -0.000 -18.195) 30.003 21.526 ( 15.209 -0.000 -33.788) 37.054 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 0.000 -4.990 -0.000) 4.990 2.494 ( 0.000 -1.420 0.000) 1.420 2.619 ( 0.000 0.138 0.000) 0.138 2.706 ( -0.000 -2.904 0.000) 2.904 2.742 ( 0.000 3.796 -0.000) 3.796 2.777 ( 0.000 1.247 -0.000) 1.247 2.826 ( 0.000 -1.087 0.000) 1.087 2.919 ( -0.000 2.041 0.000) 2.041 2.992 ( 0.000 3.877 0.000) 3.877 3.037 ( 0.000 1.316 -0.000) 1.316 3.297 ( 0.000 3.583 0.000) 3.583 3.303 ( 0.000 -3.063 -0.000) 3.063 3.431 ( 0.000 1.320 -0.000) 1.320 3.736 ( 0.000 -26.622 0.000) 26.622 3.788 ( 0.000 -44.364 0.000) 44.364 3.976 ( 0.000 -5.534 0.000) 5.534 4.311 ( 0.000 -16.285 0.000) 16.285 4.427 ( 0.000 -16.962 -0.000) 16.962 4.479 ( 0.000 -26.000 -0.000) 26.000 4.524 ( 0.000 -29.239 -0.000) 29.239 4.973 ( 0.000 6.063 -0.000) 6.063 5.016 ( 0.000 0.990 -0.000) 0.990 5.226 ( 0.000 -6.722 0.000) 6.722 5.391 ( 0.000 5.876 0.000) 5.876 5.661 ( 0.000 -3.615 -0.000) 3.615 6.156 ( 0.000 -6.479 0.000) 6.479 6.402 ( 0.000 23.709 -0.000) 23.709 6.943 ( 0.000 0.314 -0.000) 0.314 7.077 ( 0.000 20.362 -0.000) 20.362 7.525 ( 0.000 1.683 0.000) 1.683 8.121 ( 0.000 20.648 0.000) 20.648 8.646 ( 0.000 -2.605 -0.000) 2.605 9.153 ( 0.000 19.368 -0.000) 19.368 9.688 ( 0.000 -4.009 0.000) 4.009 10.244 ( 0.000 15.174 0.000) 15.174 10.661 ( 0.000 -1.407 0.000) 1.407 10.819 ( 0.000 12.206 0.000) 12.206 11.222 ( 0.000 6.214 0.000) 6.214 11.231 ( 0.000 -3.739 0.000) 3.739 11.764 ( 0.000 -1.583 -0.000) 1.583 12.142 ( 0.000 3.234 0.000) 3.234 13.771 ( 0.000 -6.157 0.000) 6.157 14.071 ( 0.000 -5.844 -0.000) 5.844 15.808 ( 0.000 -4.154 0.000) 4.154 16.667 ( 0.000 3.321 0.000) 3.321 17.200 ( 0.000 11.066 0.000) 11.066 17.342 ( 0.000 16.574 0.000) 16.574 17.372 ( 0.000 17.418 -0.000) 17.418 23.091 ( 0.000 20.226 -0.000) 20.226 23.275 ( 0.000 18.795 0.000) 18.795 23.699 ( 0.000 15.952 0.000) 15.952 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 2.688 8.736 0.000) 9.140 2.452 ( 1.757 4.345 0.000) 4.686 2.454 ( 0.419 5.277 0.000) 5.294 2.516 ( 1.155 3.228 0.000) 3.429 2.523 ( 1.866 4.931 0.000) 5.273 2.596 ( 3.376 3.876 0.000) 5.140 2.677 ( 5.207 -0.852 -0.000) 5.276 2.855 ( -3.562 -2.576 0.000) 4.395 2.856 ( 1.174 -3.225 -0.000) 3.432 3.004 ( 3.428 0.660 -0.000) 3.491 3.098 ( -0.348 -5.375 -0.000) 5.387 3.437 ( 9.724 -10.190 -0.000) 14.086 3.455 ( 19.075 -2.818 -0.000) 19.282 3.633 ( 27.215 -1.749 -0.000) 27.271 3.914 ( -1.762 -17.631 -0.000) 17.719 3.951 ( 5.102 8.573 0.000) 9.976 4.401 ( 4.706 1.080 -0.000) 4.829 4.671 ( -3.879 -6.654 -0.000) 7.702 4.815 ( 3.676 7.526 0.000) 8.376 5.309 ( -2.857 2.606 0.000) 3.867 5.463 ( -2.489 9.315 0.000) 9.642 5.509 ( -2.653 4.883 0.000) 5.558 5.725 ( -5.457 5.430 0.000) 7.698 6.147 ( -12.264 0.784 0.000) 12.289 6.268 ( 14.034 4.674 -0.000) 14.792 6.348 ( -3.289 0.646 0.000) 3.352 6.870 ( -30.200 7.310 0.000) 31.072 7.170 ( -20.931 2.243 0.000) 21.050 7.525 ( 13.172 -2.282 -0.000) 13.368 7.849 ( -29.755 0.193 0.000) 29.756 7.917 ( -35.672 13.378 0.000) 38.098 8.037 ( -27.878 12.270 0.000) 30.459 8.485 ( 10.125 13.339 0.000) 16.746 8.853 ( 27.541 -3.071 -0.000) 27.711 9.287 ( 21.698 11.589 -0.000) 24.599 9.485 ( 30.965 -1.462 -0.000) 31.000 9.504 ( 32.564 12.774 -0.000) 34.979 10.657 ( 3.450 23.053 0.000) 23.310 11.319 ( 0.360 -8.150 -0.000) 8.158 12.160 ( -2.937 1.603 0.000) 3.346 12.321 ( -6.786 0.806 0.000) 6.834 14.181 ( -3.373 -2.711 0.000) 4.327 14.747 ( -5.787 -15.485 -0.000) 16.531 15.456 ( 19.138 -2.932 -0.000) 19.361 15.665 ( 15.389 -2.883 -0.000) 15.657 15.790 ( 20.126 -2.588 -0.000) 20.292 16.364 ( 0.984 -4.576 -0.000) 4.680 17.190 ( -2.097 -0.341 0.000) 2.125 22.075 ( 4.534 13.705 0.000) 14.436 22.337 ( 4.309 14.652 0.000) 15.273 22.930 ( 3.220 12.817 0.000) 13.216 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 5.278 -5.278 6.938) 10.191 2.422 ( 5.231 -5.231 -5.745) 9.367 2.607 ( 2.108 -2.108 -1.714) 3.439 2.631 ( 1.694 -1.694 3.901) 4.577 2.767 ( -1.349 1.349 0.219) 1.921 2.790 ( -1.615 1.615 -1.282) 2.619 2.854 ( 0.577 -0.577 -2.811) 2.927 2.951 ( -1.336 1.336 -2.005) 2.755 3.012 ( 2.498 -2.498 5.732) 6.734 3.040 ( -1.064 1.064 3.622) 3.922 3.257 ( 25.697 -25.697 0.081) 36.341 3.329 ( 1.544 -1.544 -3.130) 3.817 3.348 ( 5.428 -5.428 17.752) 19.341 3.370 ( 3.897 -3.897 -14.783) 15.777 3.450 ( -0.610 0.610 3.836) 3.932 3.963 ( 1.071 -1.071 3.000) 3.361 4.016 ( 17.473 -17.473 -1.471) 24.755 4.121 ( 16.119 -16.119 -2.529) 22.936 4.269 ( 6.783 -6.783 -22.764) 24.703 4.316 ( 6.172 -6.172 26.135) 27.554 5.005 ( 2.750 -2.750 -0.862) 3.983 5.072 ( -0.338 0.338 20.407) 20.412 5.112 ( 1.561 -1.561 -17.278) 17.419 5.525 ( -2.774 2.774 -4.672) 6.101 5.553 ( -1.775 1.775 5.611) 6.147 6.091 ( 1.944 -1.944 1.753) 3.261 6.795 ( -7.462 7.462 2.782) 10.914 6.799 ( -7.124 7.124 -2.863) 10.474 7.412 ( -7.985 7.985 -8.037) 13.861 7.432 ( -6.816 6.816 9.336) 13.419 8.426 ( -7.161 7.161 -7.912) 12.852 8.516 ( -2.996 2.996 10.628) 11.442 9.476 ( -5.507 5.507 3.434) 8.512 9.520 ( -3.211 3.211 -6.450) 7.888 10.463 ( -4.800 4.800 -1.230) 6.899 10.562 ( -0.562 0.562 5.378) 5.436 10.989 ( -3.691 3.691 -0.843) 5.288 11.119 ( 1.542 -1.542 -0.725) 2.298 11.293 ( -3.801 3.801 2.709) 6.019 11.765 ( -1.438 1.438 -1.404) 2.471 12.179 ( -2.136 2.136 1.063) 3.202 13.705 ( 3.384 -3.384 1.493) 5.013 14.012 ( 3.390 -3.390 5.842) 7.557 15.763 ( 2.489 -2.489 3.365) 4.870 16.686 ( 0.805 -0.805 3.364) 3.551 17.324 ( -6.174 6.174 -0.056) 8.731 17.516 ( -6.786 6.786 -0.024) 9.597 17.556 ( -7.285 7.285 0.009) 10.303 23.301 ( -13.308 13.308 -0.057) 18.820 23.468 ( -12.677 12.677 0.585) 17.937 23.861 ( -11.087 11.087 0.671) 15.694 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -0.295 -2.745 -0.000) 2.761 2.493 ( 1.421 -0.282 -0.000) 1.448 2.553 ( 0.761 -0.244 -0.000) 0.800 2.568 ( 2.435 -4.205 -0.000) 4.860 2.606 ( 4.451 3.303 -0.000) 5.542 2.679 ( 5.148 -1.313 -0.000) 5.313 2.753 ( 4.225 -2.001 -0.000) 4.675 2.797 ( 1.532 1.905 0.000) 2.444 2.903 ( 4.412 -1.433 -0.000) 4.639 3.019 ( -1.149 -1.102 0.000) 1.592 3.140 ( 4.498 1.523 -0.000) 4.749 3.388 ( 1.497 -7.215 -0.000) 7.368 3.526 ( -5.724 -3.771 0.000) 6.855 3.908 ( 13.760 2.691 -0.000) 14.021 4.129 ( 15.433 -1.047 -0.000) 15.468 4.334 ( 22.355 0.957 -0.000) 22.375 4.524 ( 6.061 -3.377 -0.000) 6.938 4.536 ( 9.952 -3.595 -0.000) 10.582 5.057 ( 10.467 3.416 -0.000) 11.010 5.147 ( -14.487 -1.388 0.000) 14.554 5.369 ( -21.329 0.456 0.000) 21.334 5.471 ( -5.993 -0.868 0.000) 6.056 5.616 ( -8.427 -1.104 0.000) 8.499 5.798 ( -23.575 -1.666 0.000) 23.633 6.164 ( -30.169 1.042 0.000) 30.187 6.273 ( 4.743 -3.715 -0.000) 6.024 6.349 ( -24.700 -0.791 0.000) 24.712 6.976 ( -34.024 -2.968 0.000) 34.153 7.127 ( 19.226 -0.785 -0.000) 19.242 7.400 ( -26.053 -0.185 0.000) 26.054 7.701 ( -14.256 -2.099 0.000) 14.410 8.105 ( 27.642 0.217 -0.000) 27.643 8.749 ( 2.954 -1.566 -0.000) 3.343 9.356 ( 27.686 -3.475 -0.000) 27.903 9.709 ( 8.884 -0.063 -0.000) 8.884 10.045 ( 26.502 -1.056 -0.000) 26.523 10.207 ( 24.186 0.005 -0.000) 24.186 11.092 ( 4.960 11.480 0.000) 12.506 11.114 ( 1.448 -13.398 -0.000) 13.477 12.110 ( -2.585 -0.301 0.000) 2.603 12.128 ( -11.618 -0.996 0.000) 11.660 14.044 ( -6.272 -0.953 0.000) 6.344 14.344 ( -6.761 -11.323 -0.000) 13.188 15.884 ( 5.911 -3.291 -0.000) 6.765 15.921 ( 27.966 -0.572 -0.000) 27.972 16.293 ( 30.268 -0.063 -0.000) 30.268 16.448 ( 18.810 -1.862 -0.000) 18.902 17.086 ( -2.006 -4.541 -0.000) 4.964 22.379 ( 11.724 0.032 -0.000) 11.725 22.621 ( 10.614 -1.305 -0.000) 10.694 23.160 ( 8.382 -1.687 -0.000) 8.550 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 1.400 -0.494 -0.000) 1.484 2.480 ( 3.769 -7.566 -0.000) 8.453 2.490 ( 3.237 -3.174 -0.000) 4.533 2.559 ( 3.050 -2.353 -0.000) 3.853 2.737 ( 4.116 -3.073 -0.000) 5.137 2.781 ( 1.784 -3.756 -0.000) 4.159 2.783 ( 5.300 2.262 -0.000) 5.762 2.914 ( 6.229 2.161 -0.000) 6.593 2.915 ( 2.276 -2.915 -0.000) 3.698 2.974 ( -3.496 -0.454 0.000) 3.526 3.229 ( 2.448 0.426 -0.000) 2.485 3.268 ( 1.343 -5.145 -0.000) 5.317 3.486 ( -7.481 14.093 0.000) 15.956 4.095 ( -0.177 1.748 0.000) 1.757 4.141 ( -5.837 2.420 0.000) 6.319 4.611 ( -7.531 -2.949 0.000) 8.088 4.622 ( -11.613 -2.805 0.000) 11.947 4.696 ( -14.242 -0.909 0.000) 14.271 4.799 ( 19.189 -1.307 -0.000) 19.234 4.840 ( -19.027 9.402 0.000) 21.223 5.186 ( -30.796 2.947 0.000) 30.937 5.216 ( -21.269 0.608 0.000) 21.278 5.314 ( -4.021 -5.366 -0.000) 6.705 5.335 ( 0.076 0.546 0.000) 0.551 5.679 ( -11.196 -6.288 0.000) 12.841 6.017 ( 4.439 -1.509 -0.000) 4.689 6.303 ( -9.948 -2.897 0.000) 10.361 6.574 ( 16.011 -4.022 -0.000) 16.508 6.909 ( -9.568 -13.782 -0.000) 16.778 7.371 ( -1.983 -15.486 -0.000) 15.613 7.602 ( 26.529 -0.805 -0.000) 26.541 8.568 ( -2.730 -14.811 -0.000) 15.060 8.681 ( 26.791 1.266 -0.000) 26.821 9.679 ( 0.257 -10.444 -0.000) 10.447 9.812 ( 23.481 -2.047 -0.000) 23.570 10.457 ( 10.636 -11.230 -0.000) 15.467 10.500 ( 19.810 -0.227 -0.000) 19.811 10.898 ( 8.369 -15.204 -0.000) 17.355 11.294 ( 0.940 1.891 0.000) 2.111 11.872 ( -9.309 -1.241 0.000) 9.391 12.067 ( 0.829 -2.090 -0.000) 2.248 13.913 ( -7.323 2.127 0.000) 7.625 14.053 ( -4.266 -5.979 -0.000) 7.345 15.820 ( -2.509 -2.468 0.000) 3.520 16.415 ( 18.547 -0.578 -0.000) 18.556 16.864 ( 23.079 -2.237 -0.000) 23.187 16.902 ( 23.555 -1.943 -0.000) 23.635 16.999 ( 7.401 -5.819 -0.000) 9.415 22.539 ( 18.817 -14.430 -0.000) 23.713 22.725 ( 18.084 -16.218 -0.000) 24.291 23.218 ( 15.302 -15.146 -0.000) 21.530 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 5.664 -5.664 -0.000) 8.010 2.473 ( 1.159 -1.159 -0.000) 1.640 2.498 ( 4.400 -4.400 -0.000) 6.222 2.572 ( 3.158 -3.158 -0.000) 4.466 2.721 ( 1.185 -1.185 -0.000) 1.677 2.760 ( 6.606 -6.606 -0.000) 9.342 2.846 ( 5.423 -5.423 -0.000) 7.670 2.907 ( -4.279 4.279 0.000) 6.052 2.922 ( -0.036 0.036 0.000) 0.051 3.016 ( 2.055 -2.055 -0.000) 2.907 3.243 ( 4.607 -4.607 -0.000) 6.515 3.258 ( 0.528 -0.528 -0.000) 0.746 3.685 ( -20.214 20.214 0.000) 28.586 4.028 ( -5.168 5.168 0.000) 7.308 4.110 ( -6.078 6.078 0.000) 8.595 4.245 ( -9.445 9.445 0.000) 13.357 4.300 ( -19.951 19.951 0.000) 28.216 4.702 ( 0.726 -0.726 -0.000) 1.027 4.796 ( -7.002 7.002 0.000) 9.903 4.860 ( -20.254 20.254 0.000) 28.644 4.899 ( -14.076 14.076 0.000) 19.906 5.147 ( -0.545 0.545 0.000) 0.771 5.212 ( 5.128 -5.128 -0.000) 7.252 5.306 ( 2.885 -2.885 -0.000) 4.080 5.396 ( 2.334 -2.334 -0.000) 3.300 6.140 ( -2.496 2.496 0.000) 3.531 6.352 ( 12.462 -12.462 -0.000) 17.624 6.471 ( 9.574 -9.574 -0.000) 13.539 6.962 ( 10.791 -10.791 -0.000) 15.261 6.989 ( 16.417 -16.417 -0.000) 23.217 8.088 ( 13.364 -13.364 -0.000) 18.899 8.156 ( 8.332 -8.332 -0.000) 11.783 9.083 ( 11.594 -11.594 -0.000) 16.397 9.456 ( 6.568 -6.568 -0.000) 9.288 10.174 ( 10.038 -10.038 -0.000) 14.196 10.269 ( 10.213 -10.213 -0.000) 14.444 10.744 ( 8.698 -8.698 -0.000) 12.300 10.856 ( 14.776 -14.776 -0.000) 20.897 11.264 ( -2.135 2.135 0.000) 3.019 11.771 ( -1.402 1.402 0.000) 1.983 12.056 ( 2.701 -2.701 -0.000) 3.820 13.857 ( -5.593 5.593 0.000) 7.910 13.949 ( 0.374 -0.374 -0.000) 0.529 15.763 ( -0.827 0.827 0.000) 1.170 16.578 ( 2.989 -2.989 -0.000) 4.228 16.976 ( 10.822 -10.822 -0.000) 15.304 17.141 ( 11.357 -11.357 -0.000) 16.061 17.160 ( 11.794 -11.794 -0.000) 16.680 22.578 ( 21.688 -21.688 -0.000) 30.671 22.736 ( 22.306 -22.306 -0.000) 31.545 23.211 ( 19.803 -19.803 -0.000) 28.006 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 16.428 -16.428 14.519) 27.396 1.145 ( 21.516 -21.516 9.765) 31.956 1.662 ( 12.467 -12.467 -16.062) 23.851 1.675 ( 19.347 -19.347 -14.697) 31.058 1.804 ( 24.553 -24.553 14.845) 37.763 2.173 ( 7.196 -7.196 9.238) 13.744 2.215 ( 7.334 -7.334 10.399) 14.687 2.486 ( -2.961 2.961 -5.669) 7.048 2.632 ( 2.915 -2.915 -3.958) 5.716 2.957 ( 12.873 -12.873 -35.398) 39.805 3.180 ( -1.950 1.950 -3.903) 4.778 3.362 ( -2.749 2.749 -1.960) 4.353 3.444 ( 10.676 -10.676 0.309) 15.101 3.506 ( 9.316 -9.316 -1.714) 13.285 3.546 ( 8.663 -8.663 0.095) 12.251 3.593 ( 1.801 -1.801 -10.960) 11.252 3.690 ( 0.332 -0.332 -8.305) 8.318 4.013 ( 3.322 -3.322 -9.173) 10.306 4.243 ( 2.025 -2.025 2.858) 4.046 4.404 ( 5.877 -5.877 -11.307) 14.033 5.038 ( 0.113 -0.113 -11.660) 11.661 5.457 ( 1.781 -1.781 0.875) 2.667 5.719 ( 5.711 -5.711 -27.564) 28.723 5.858 ( 7.663 -7.663 -1.378) 10.924 6.059 ( 0.605 -0.605 1.587) 1.803 6.156 ( 10.061 -10.061 3.707) 14.704 6.414 ( -0.422 0.422 -2.508) 2.578 6.510 ( -0.950 0.950 1.697) 2.164 6.580 ( -10.784 10.784 1.644) 15.340 6.676 ( -15.526 15.526 -2.537) 22.103 6.946 ( 0.536 -0.536 -5.393) 5.446 7.062 ( 25.176 -25.176 -15.512) 38.836 7.185 ( 29.936 -29.936 -4.104) 42.535 7.246 ( 8.505 -8.505 -3.589) 12.552 7.573 ( 27.736 -27.736 -34.484) 52.228 7.713 ( -2.981 2.981 -15.854) 16.405 8.130 ( 21.185 -21.185 1.584) 30.001 8.773 ( 23.210 -23.210 -1.604) 32.862 11.377 ( -0.636 0.636 -19.519) 19.540 11.876 ( 1.172 -1.172 -22.625) 22.686 12.021 ( 0.951 -0.951 -36.246) 36.271 14.489 ( -17.157 17.157 -3.767) 24.555 15.674 ( -7.184 7.184 -30.773) 32.407 15.730 ( 5.375 -5.375 0.295) 7.608 15.847 ( 6.174 -6.174 -10.640) 13.763 15.926 ( 4.783 -4.783 -0.024) 6.765 15.982 ( 4.173 -4.173 -0.199) 5.905 16.189 ( -5.698 5.698 -25.310) 26.562 19.755 ( 30.794 -30.794 -34.628) 55.638 20.314 ( 5.872 -5.872 -25.565) 26.879 21.371 ( 5.659 -5.659 -41.490) 42.255 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -11.009 0.000 0.000) 11.009 2.445 ( -5.997 0.000 0.000) 5.997 2.457 ( -7.234 0.000 0.000) 7.234 2.491 ( -6.456 0.000 0.000) 6.456 2.507 ( -2.364 0.000 0.000) 2.364 2.552 ( -1.396 0.000 0.000) 1.396 2.619 ( -3.909 0.000 0.000) 3.909 2.867 ( 7.337 -0.000 -0.000) 7.337 2.896 ( -5.340 0.000 0.000) 5.340 3.002 ( 9.749 -0.000 -0.000) 9.749 3.081 ( 7.449 -0.000 -0.000) 7.449 3.198 ( 2.910 -0.000 -0.000) 2.910 3.307 ( 0.434 -0.000 -0.000) 0.434 3.324 ( 10.885 -0.000 -0.000) 10.885 3.934 ( 16.493 -0.000 -0.000) 16.493 3.935 ( -8.954 0.000 0.000) 8.954 4.357 ( -0.197 0.000 0.000) 0.197 4.716 ( 7.129 -0.000 -0.000) 7.129 4.782 ( -8.975 0.000 0.000) 8.975 5.333 ( -3.745 0.000 0.000) 3.745 5.492 ( -8.675 0.000 0.000) 8.675 5.533 ( -4.484 0.000 0.000) 4.484 5.777 ( -5.953 0.000 0.000) 5.953 6.068 ( -6.177 0.000 0.000) 6.177 6.304 ( -1.865 0.000 0.000) 1.865 6.380 ( -2.678 0.000 0.000) 2.678 7.240 ( -7.747 0.000 0.000) 7.747 7.290 ( 4.646 -0.000 -0.000) 4.646 7.486 ( -5.053 0.000 0.000) 5.053 8.275 ( -13.993 0.000 0.000) 13.993 8.395 ( -2.995 0.000 0.000) 2.995 8.475 ( 4.232 -0.000 -0.000) 4.232 8.511 ( -13.457 0.000 0.000) 13.457 8.594 ( -14.520 0.000 0.000) 14.520 8.878 ( -10.742 0.000 0.000) 10.742 8.937 ( -11.960 0.000 0.000) 11.960 8.997 ( 4.031 -0.000 -0.000) 4.031 10.628 ( -24.454 0.000 0.000) 24.454 11.314 ( 8.391 -0.000 -0.000) 8.391 12.193 ( -1.733 0.000 0.000) 1.733 12.391 ( -1.055 0.000 0.000) 1.055 14.216 ( 2.543 -0.000 -0.000) 2.543 14.810 ( 16.146 -0.000 -0.000) 16.146 15.255 ( 3.091 -0.000 -0.000) 3.091 15.495 ( 2.862 -0.000 -0.000) 2.862 15.575 ( 2.803 -0.000 -0.000) 2.803 16.361 ( 4.907 -0.000 -0.000) 4.907 17.211 ( 0.474 -0.000 -0.000) 0.474 22.032 ( -13.241 0.000 0.000) 13.241 22.296 ( -14.577 0.000 0.000) 14.577 22.899 ( -12.784 0.000 0.000) 12.784 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 25.165 0.000 14.261) 28.925 0.826 ( 21.452 0.000 24.123) 32.281 1.407 ( 48.021 0.000 14.616) 50.196 1.473 ( 10.934 -0.000 -17.379) 20.533 1.623 ( 20.029 -0.000 -10.131) 22.445 2.093 ( 4.823 0.000 9.749) 10.877 2.140 ( 8.831 0.000 9.257) 12.794 2.553 ( -1.357 -0.000 -5.192) 5.366 2.570 ( -0.078 -0.000 -3.803) 3.804 2.810 ( 16.104 -0.000 -41.212) 44.246 3.238 ( 1.533 0.000 0.807) 1.733 3.292 ( 4.924 -0.000 -1.236) 5.077 3.326 ( 0.624 -0.000 -1.905) 2.005 3.374 ( 0.449 0.000 0.196) 0.490 3.460 ( 7.035 -0.000 -0.766) 7.077 3.622 ( 11.425 -0.000 -14.419) 18.397 3.728 ( 3.265 -0.000 -1.966) 3.811 3.994 ( 1.702 -0.000 -11.781) 11.904 4.257 ( -5.109 0.000 5.192) 7.284 4.351 ( 5.444 -0.000 -11.993) 13.171 5.038 ( -0.710 -0.000 -12.783) 12.803 5.428 ( 5.041 0.000 6.607) 8.311 5.570 ( 1.625 -0.000 -16.407) 16.487 5.763 ( 4.937 -0.000 -8.696) 9.999 5.991 ( 7.718 0.000 3.728) 8.571 6.197 ( 14.677 -0.000 3.289) 15.041 6.576 ( 14.881 -0.000 -3.905) 15.385 6.599 ( 15.190 -0.000 -3.740) 15.644 6.671 ( -7.062 -0.000 -4.266) 8.250 6.674 ( 13.842 -0.000 -0.070) 13.842 6.701 ( 18.627 -0.000 -4.625) 19.192 6.774 ( -5.133 -0.000 -3.992) 6.502 7.086 ( 24.438 -0.000 -37.183) 44.494 7.102 ( 4.620 0.000 4.773) 6.643 7.233 ( 14.224 -0.000 -23.660) 27.607 7.827 ( 21.509 -0.000 -0.022) 21.509 7.979 ( 3.244 -0.000 -0.967) 3.385 8.383 ( 22.665 -0.000 -3.953) 23.007 11.389 ( -2.754 -0.000 -25.993) 26.138 11.867 ( 1.229 -0.000 -27.013) 27.041 12.014 ( 1.441 -0.000 -39.989) 40.015 14.770 ( -40.513 0.000 10.903) 41.955 15.600 ( -2.122 0.000 0.303) 2.144 15.760 ( 6.484 -0.000 -9.791) 11.744 15.810 ( -1.993 0.000 -0.082) 1.994 15.868 ( 5.285 -0.000 -15.036) 15.937 15.880 ( -1.945 0.000 -0.224) 1.958 16.287 ( -8.907 -0.000 -33.556) 34.718 19.376 ( 59.115 -0.000 -48.875) 76.702 20.300 ( 0.743 -0.000 -31.481) 31.490 21.320 ( 5.765 -0.000 -45.558) 45.921 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 0.000 -5.322 -0.000) 5.322 2.389 ( 0.000 -10.580 0.000) 10.580 2.582 ( 0.000 -2.213 0.000) 2.213 2.616 ( -0.000 -4.335 -0.000) 4.335 2.777 ( 0.000 0.002 -0.000) 0.002 2.811 ( -0.000 1.705 0.000) 1.705 2.851 ( 0.000 1.326 -0.000) 1.326 2.947 ( -0.000 0.638 -0.000) 0.638 2.969 ( 0.000 -22.985 0.000) 22.985 2.994 ( 0.000 -6.220 0.000) 6.220 3.063 ( 0.000 -4.564 0.000) 4.564 3.277 ( 0.000 0.097 -0.000) 0.097 3.319 ( 0.000 -5.234 0.000) 5.234 3.376 ( 0.000 -0.898 0.000) 0.898 3.458 ( 0.000 1.031 -0.000) 1.031 3.830 ( 0.000 -21.182 0.000) 21.182 3.934 ( 0.000 -8.112 0.000) 8.112 3.969 ( -0.000 -11.330 0.000) 11.330 4.220 ( 0.000 -6.969 0.001) 6.969 4.239 ( -0.000 -8.010 -0.001) 8.010 4.976 ( 0.000 -2.366 0.000) 2.366 5.053 ( 0.000 2.215 -0.000) 2.215 5.116 ( 0.000 -4.021 0.000) 4.021 5.524 ( 0.000 5.199 0.000) 5.199 5.600 ( 0.000 -2.274 -0.000) 2.274 6.073 ( 0.000 -2.348 0.000) 2.348 6.801 ( 0.000 14.416 0.000) 14.416 6.944 ( 0.000 0.336 -0.000) 0.336 7.438 ( 0.000 13.236 -0.000) 13.236 7.559 ( 0.000 1.417 0.000) 1.417 8.453 ( 0.000 11.713 0.000) 11.713 8.593 ( 0.000 -2.029 -0.000) 2.029 9.470 ( 0.000 11.356 -0.000) 11.356 9.615 ( 0.000 -2.748 0.000) 2.748 10.479 ( 0.000 7.985 0.000) 7.985 10.597 ( 0.000 -3.393 -0.000) 3.393 11.002 ( 0.000 6.019 0.000) 6.019 11.120 ( -0.000 -5.343 0.000) 5.343 11.335 ( 0.000 4.245 0.000) 4.245 11.783 ( 0.000 1.848 -0.000) 1.848 12.201 ( 0.000 2.288 0.000) 2.288 13.670 ( 0.000 -3.669 0.000) 3.669 13.978 ( 0.000 -3.286 -0.000) 3.286 15.737 ( 0.000 -2.657 0.000) 2.657 16.676 ( 0.000 -0.755 0.000) 0.755 17.386 ( 0.000 6.482 0.000) 6.482 17.582 ( 0.000 7.533 0.000) 7.533 17.628 ( 0.000 8.136 -0.000) 8.136 23.440 ( 0.000 13.137 -0.000) 13.137 23.600 ( 0.000 12.309 0.000) 12.309 23.978 ( 0.000 10.668 0.000) 10.668 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 0.208 -3.219 -0.000) 3.225 2.476 ( -0.054 1.702 0.000) 1.702 2.513 ( 2.550 -4.861 -0.000) 5.489 2.536 ( 1.328 3.194 0.000) 3.459 2.575 ( -1.453 -0.993 0.000) 1.760 2.594 ( 2.418 -0.302 -0.000) 2.437 2.727 ( -1.533 -3.327 -0.000) 3.664 2.762 ( 1.919 0.876 -0.000) 2.110 2.804 ( 4.550 -2.050 -0.000) 4.991 3.016 ( 1.619 -2.811 -0.000) 3.244 3.063 ( 2.533 3.946 0.000) 4.689 3.235 ( 12.558 -8.547 -0.000) 15.190 3.446 ( 18.271 1.970 -0.000) 18.376 3.609 ( 26.832 -0.506 -0.000) 26.837 3.695 ( -0.406 -3.066 -0.000) 3.092 4.052 ( 4.345 1.776 -0.000) 4.694 4.381 ( 5.117 -3.639 -0.000) 6.279 4.537 ( -2.842 -6.243 -0.000) 6.860 4.949 ( 1.870 5.374 0.000) 5.690 5.317 ( -4.038 -0.573 0.000) 4.078 5.556 ( -2.101 -0.205 0.000) 2.111 5.559 ( -2.593 -1.090 0.000) 2.813 5.770 ( -5.988 -1.049 0.000) 6.079 6.140 ( -13.076 -1.711 0.000) 13.188 6.311 ( -5.053 -4.290 0.000) 6.629 6.327 ( 12.499 1.176 -0.000) 12.555 6.954 ( -31.015 0.906 0.000) 31.028 7.180 ( -22.983 -1.124 0.000) 23.010 7.467 ( 16.095 -3.452 -0.000) 16.461 7.825 ( -31.661 -2.331 0.000) 31.747 8.056 ( -36.361 -0.044 0.000) 36.361 8.160 ( -28.065 -0.381 0.000) 28.068 8.616 ( 9.199 -0.488 -0.000) 9.212 8.771 ( 29.093 -4.624 -0.000) 29.458 9.392 ( 22.134 -1.516 -0.000) 22.186 9.446 ( 32.559 -1.960 -0.000) 32.618 9.635 ( 32.190 -0.034 -0.000) 32.190 11.033 ( 1.099 14.422 0.000) 14.463 11.080 ( 1.570 -16.083 -0.000) 16.159 12.174 ( -3.029 -0.326 0.000) 3.047 12.321 ( -7.001 -1.105 0.000) 7.088 14.147 ( -3.743 -0.471 0.000) 3.773 14.462 ( -4.645 -12.912 -0.000) 13.722 15.425 ( 19.147 -0.047 -0.000) 19.147 15.631 ( 14.661 -0.515 -0.000) 14.670 15.762 ( 20.441 -0.074 -0.000) 20.441 16.265 ( 2.148 -4.969 -0.000) 5.413 17.127 ( -1.666 -5.453 -0.000) 5.701 22.215 ( 4.970 -0.017 -0.000) 4.970 22.473 ( 4.433 -1.486 -0.000) 4.675 23.045 ( 3.336 -2.018 -0.000) 3.899 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 3.820 -7.935 -0.000) 8.806 2.424 ( 2.063 -6.691 -0.000) 7.002 2.439 ( 1.520 -5.049 -0.000) 5.273 2.516 ( 1.093 -2.763 -0.000) 2.971 2.646 ( 3.858 -4.963 -0.000) 6.286 2.667 ( 5.917 1.675 -0.000) 6.149 2.725 ( 5.541 0.645 -0.000) 5.579 2.816 ( 1.917 0.305 -0.000) 1.941 2.842 ( 4.290 -4.142 -0.000) 5.963 2.978 ( 2.668 -3.490 -0.000) 4.393 3.181 ( 2.145 2.742 0.000) 3.481 3.290 ( -1.056 -1.913 -0.000) 2.185 3.616 ( -4.754 12.486 0.000) 13.361 3.994 ( 11.416 5.414 -0.000) 12.634 4.118 ( 14.721 -0.215 -0.000) 14.723 4.323 ( 21.855 -1.821 -0.000) 21.931 4.420 ( 12.003 -7.721 -0.000) 14.272 4.473 ( 10.710 -2.280 -0.000) 10.950 5.101 ( 8.289 0.954 -0.000) 8.343 5.117 ( -14.809 -1.809 0.000) 14.919 5.348 ( -15.633 -3.091 0.000) 15.936 5.385 ( -4.674 -7.429 -0.000) 8.778 5.524 ( -8.188 -7.057 0.000) 10.810 5.761 ( -21.948 -2.092 0.000) 22.048 6.151 ( -29.911 -2.148 0.000) 29.988 6.167 ( 7.536 -6.659 -0.000) 10.057 6.306 ( -24.864 -3.237 0.000) 25.073 6.897 ( -33.679 -4.705 0.000) 34.006 7.093 ( 20.405 -2.563 -0.000) 20.565 7.262 ( -26.099 -13.167 0.000) 29.232 7.514 ( -12.910 -15.743 -0.000) 20.359 8.117 ( 27.711 0.409 -0.000) 27.714 8.582 ( 2.181 -14.905 -0.000) 15.063 9.284 ( 28.878 -3.605 -0.000) 29.102 9.576 ( 10.959 -13.006 -0.000) 17.008 10.026 ( 27.388 -0.844 -0.000) 27.401 10.089 ( 24.836 -11.599 -0.000) 27.411 10.766 ( 5.732 -21.484 -0.000) 22.236 11.255 ( 1.720 5.028 0.000) 5.314 12.085 ( -2.416 -2.229 0.000) 3.287 12.088 ( -10.846 -3.023 0.000) 11.260 14.058 ( -6.781 2.505 0.000) 7.229 14.145 ( -4.710 -8.400 -0.000) 9.630 15.830 ( 3.131 -2.103 -0.000) 3.772 15.931 ( 26.687 1.412 -0.000) 26.725 16.305 ( 29.231 1.165 -0.000) 29.255 16.420 ( 21.350 -0.962 -0.000) 21.372 16.961 ( -0.666 -7.859 -0.000) 7.887 22.231 ( 11.558 -14.582 -0.000) 18.607 22.429 ( 11.124 -17.534 -0.000) 20.765 22.969 ( 9.262 -16.896 -0.000) 19.268 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 7.558 -9.999 -0.000) 12.535 2.401 ( 5.037 -5.333 -0.000) 7.336 2.407 ( 4.647 -2.773 -0.000) 5.411 2.494 ( 4.037 -4.566 -0.000) 6.095 2.623 ( 6.612 -7.604 -0.000) 10.076 2.730 ( -1.681 -0.673 0.000) 1.811 2.738 ( 5.029 -5.558 -0.000) 7.496 2.884 ( 3.771 -0.037 -0.000) 3.771 2.933 ( 5.809 -0.586 -0.000) 5.838 2.965 ( 0.588 -1.629 -0.000) 1.732 3.199 ( -1.915 -1.187 0.000) 2.253 3.250 ( 0.347 1.448 0.000) 1.489 3.917 ( -4.194 24.163 0.000) 24.525 4.105 ( -1.948 0.947 0.000) 2.166 4.196 ( -1.950 2.460 0.000) 3.139 4.565 ( 0.449 -0.941 -0.000) 1.042 4.568 ( -2.571 -2.850 -0.000) 3.839 4.697 ( -16.518 0.931 0.000) 16.544 4.756 ( 21.094 -3.109 -0.000) 21.322 5.030 ( -6.776 0.607 0.000) 6.804 5.135 ( 0.510 -10.197 -0.000) 10.209 5.191 ( -9.045 2.619 0.000) 9.417 5.318 ( -23.039 8.214 0.000) 24.459 5.357 ( -0.733 1.180 0.000) 1.389 5.591 ( -19.748 1.059 0.000) 19.776 5.992 ( 7.124 -0.776 -0.000) 7.166 6.251 ( -5.214 -1.852 0.000) 5.533 6.483 ( 16.975 -4.700 -0.000) 17.614 6.535 ( -10.333 -21.660 -0.000) 23.999 6.958 ( -2.006 -24.164 -0.000) 24.247 7.580 ( 28.487 -1.689 -0.000) 28.537 8.169 ( -1.456 -24.053 -0.000) 24.097 8.681 ( 26.121 -2.274 -0.000) 26.220 9.370 ( 4.570 -19.445 -0.000) 19.975 9.765 ( 25.319 -3.187 -0.000) 25.518 10.133 ( 10.481 -20.771 -0.000) 23.266 10.466 ( 18.773 -4.204 -0.000) 19.238 10.529 ( 16.337 -21.478 -0.000) 26.985 11.302 ( -0.948 -0.439 0.000) 1.045 11.849 ( -6.523 -0.811 0.000) 6.573 12.016 ( 0.937 -2.773 -0.000) 2.927 13.962 ( -1.652 -3.056 -0.000) 3.474 13.993 ( -7.628 5.803 0.000) 9.584 15.788 ( -1.447 -0.700 0.000) 1.607 16.412 ( 16.173 0.197 -0.000) 16.174 16.763 ( 11.289 -9.186 -0.000) 14.554 16.831 ( 19.465 -5.643 -0.000) 20.267 16.856 ( 14.977 -7.835 -0.000) 16.903 22.143 ( 20.089 -23.831 -0.000) 31.169 22.288 ( 20.780 -25.990 -0.000) 33.276 22.817 ( 18.163 -23.409 -0.000) 29.629 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 4.691 -0.000 -0.000) 4.691 2.480 ( -3.475 0.000 0.000) 3.475 2.483 ( 3.199 -0.000 -0.000) 3.199 2.535 ( -1.833 0.000 0.000) 1.833 2.580 ( 0.464 -0.000 -0.000) 0.464 2.596 ( -0.781 0.000 0.000) 0.781 2.735 ( 3.791 -0.000 -0.000) 3.791 2.751 ( 3.155 -0.000 -0.000) 3.155 2.768 ( 0.439 -0.000 -0.000) 0.439 2.969 ( 1.385 -0.000 -0.000) 1.385 3.058 ( -7.363 0.000 0.000) 7.363 3.093 ( 11.827 -0.000 -0.000) 11.827 3.176 ( -1.019 0.000 0.000) 1.019 3.299 ( 0.314 -0.000 -0.000) 0.314 3.716 ( 3.806 -0.000 -0.000) 3.806 4.037 ( -1.683 0.000 0.000) 1.683 4.330 ( 3.757 -0.000 -0.000) 3.757 4.570 ( 7.115 -0.000 -0.000) 7.115 4.938 ( -6.261 0.000 0.000) 6.261 5.353 ( 0.357 -0.000 -0.000) 0.357 5.572 ( 1.006 -0.000 -0.000) 1.006 5.583 ( 1.080 -0.000 -0.000) 1.080 5.827 ( 0.945 -0.000 -0.000) 0.945 6.149 ( -1.739 0.000 0.000) 1.739 6.298 ( 2.696 -0.000 -0.000) 2.696 6.387 ( 2.061 -0.000 -0.000) 2.061 7.192 ( 5.010 -0.000 -0.000) 5.010 7.327 ( -0.793 0.000 0.000) 0.793 7.545 ( -0.852 0.000 0.000) 0.852 8.363 ( 6.328 -0.000 -0.000) 6.328 8.417 ( 0.185 -0.000 -0.000) 0.185 8.420 ( 0.463 -0.000 -0.000) 0.463 8.648 ( 0.122 -0.000 -0.000) 0.122 8.745 ( -0.240 0.000 0.000) 0.240 8.902 ( 4.455 -0.000 -0.000) 4.455 8.974 ( 1.959 -0.000 -0.000) 1.959 9.058 ( 0.332 -0.000 -0.000) 0.332 11.027 ( -15.230 0.000 0.000) 15.230 11.063 ( 17.025 -0.000 -0.000) 17.025 12.208 ( 0.390 -0.000 -0.000) 0.390 12.393 ( 1.140 -0.000 -0.000) 1.140 14.186 ( 0.279 -0.000 -0.000) 0.279 14.513 ( 13.504 -0.000 -0.000) 13.504 15.223 ( -0.109 0.000 0.000) 0.109 15.465 ( 0.003 -0.000 -0.000) 0.003 15.546 ( 0.058 -0.000 -0.000) 0.058 16.253 ( 5.553 -0.000 -0.000) 5.553 17.144 ( 5.725 -0.000 -0.000) 5.725 22.167 ( 0.042 -0.000 -0.000) 0.042 22.431 ( 1.541 -0.000 -0.000) 1.541 23.014 ( 2.136 -0.000 -0.000) 2.136 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 0.000 25.091) 25.091 0.430 ( 0.000 0.000 25.091) 25.091 0.810 ( 0.000 0.000 58.522) 58.522 1.353 ( -0.000 -0.000 -19.258) 19.258 1.353 ( -0.000 -0.000 -19.258) 19.258 2.041 ( 0.000 0.000 10.099) 10.099 2.041 ( 0.000 0.000 10.099) 10.099 2.571 ( -0.000 -0.000 -3.963) 3.963 2.571 ( -0.000 -0.000 -3.963) 3.963 2.655 ( -0.000 -0.000 -47.501) 47.501 3.221 ( 0.000 0.000 1.011) 1.011 3.221 ( 0.000 0.000 1.011) 1.011 3.318 ( -0.000 -0.000 -2.044) 2.044 3.318 ( -0.000 -0.000 -2.044) 2.044 3.368 ( 0.000 0.000 0.135) 0.135 3.368 ( 0.000 0.000 0.135) 0.135 3.779 ( 0.000 0.000 3.924) 3.924 4.000 ( -0.000 -0.000 -15.987) 15.987 4.311 ( -0.000 -0.000 -9.105) 9.105 4.534 ( 0.000 0.000 2.513) 2.513 5.079 ( -0.000 -0.000 -17.668) 17.668 5.376 ( 0.000 0.000 6.542) 6.542 5.376 ( 0.000 0.000 6.542) 6.542 5.710 ( -0.000 -0.000 -8.554) 8.554 5.710 ( -0.000 -0.000 -8.554) 8.554 6.048 ( 0.000 0.000 3.409) 3.409 6.048 ( 0.000 0.000 3.409) 3.409 6.423 ( -0.000 -0.000 -3.985) 3.985 6.423 ( -0.000 -0.000 -3.985) 3.985 6.532 ( -0.000 -0.000 -0.063) 0.063 6.532 ( -0.000 -0.000 -0.063) 0.063 6.713 ( -0.000 -0.000 -0.407) 0.407 7.056 ( 0.000 0.000 4.888) 4.888 7.056 ( 0.000 0.000 4.888) 4.888 7.462 ( 0.000 0.000 1.946) 1.946 7.658 ( -0.000 -0.000 -1.544) 1.544 7.946 ( -0.000 -0.000 -1.027) 1.027 7.946 ( -0.000 -0.000 -1.027) 1.027 11.443 ( -0.000 -0.000 -48.519) 48.519 11.861 ( -0.000 -0.000 -35.196) 35.196 12.011 ( -0.000 -0.000 -45.210) 45.210 15.621 ( 0.000 0.000 0.289) 0.289 15.621 ( 0.000 0.000 0.289) 0.289 15.831 ( -0.000 -0.000 -0.088) 0.088 15.831 ( -0.000 -0.000 -0.088) 0.088 15.900 ( -0.000 -0.000 -0.221) 0.221 15.900 ( -0.000 -0.000 -0.221) 0.221 16.425 ( -0.000 -0.000 -46.293) 46.293 18.101 ( -0.000 -0.000 -41.325) 41.325 20.419 ( -0.000 -0.000 -55.665) 55.665 21.268 ( -0.000 -0.000 -50.540) 50.540 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 0.000 0.000 -15.781) 15.781 2.227 ( 0.000 0.000 15.781) 15.781 2.568 ( -0.000 -0.000 -5.409) 5.409 2.568 ( 0.000 0.000 5.409) 5.409 2.621 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 -2.231) 2.231 2.861 ( 0.000 0.000 2.231) 2.231 2.953 ( 0.000 0.000 -10.198) 10.198 2.953 ( 0.000 0.000 10.198) 10.198 3.043 ( 0.000 0.000 -0.000) 0.000 3.283 ( 0.000 0.000 -10.752) 10.752 3.283 ( 0.000 0.000 10.752) 10.752 3.385 ( -0.000 -0.000 0.000) 0.000 3.468 ( -0.000 -0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 -0.000) 0.000 3.965 ( -0.000 -0.000 -0.000) 0.000 4.150 ( 0.000 0.000 -30.788) 30.788 4.150 ( 0.000 0.000 30.788) 30.788 4.951 ( -0.000 -0.000 0.000) 0.000 5.074 ( -0.000 -0.000 -22.732) 22.732 5.074 ( -0.000 -0.000 22.732) 22.732 5.576 ( -0.000 -0.000 -5.547) 5.547 5.576 ( -0.000 -0.000 5.547) 5.547 6.050 ( -0.000 -0.000 0.000) 0.000 6.949 ( -0.000 -0.000 -2.777) 2.777 6.949 ( 0.000 0.000 2.777) 2.777 7.574 ( -0.000 -0.000 -8.856) 8.856 7.574 ( -0.000 -0.000 8.856) 8.856 8.572 ( -0.000 -0.000 -8.071) 8.071 8.572 ( -0.000 -0.000 8.071) 8.071 9.587 ( -0.000 -0.000 -2.289) 2.289 9.587 ( -0.000 -0.000 2.289) 2.289 10.560 ( -0.000 -0.000 -1.725) 1.725 10.560 ( -0.000 -0.000 1.725) 1.725 11.062 ( -0.000 -0.000 -1.709) 1.709 11.062 ( -0.000 -0.000 1.709) 1.709 11.379 ( -0.000 -0.000 0.000) 0.000 11.804 ( -0.000 -0.000 -0.000) 0.000 12.225 ( -0.000 -0.000 0.000) 0.000 13.632 ( -0.000 -0.000 0.000) 0.000 13.944 ( 0.000 0.000 -0.000) 0.000 15.709 ( -0.000 -0.000 0.000) 0.000 16.666 ( -0.000 -0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 17.656 ( 0.000 0.000 0.000) 0.000 17.708 ( 0.000 0.000 -0.000) 0.000 23.577 ( -0.000 -0.000 -0.000) 0.000 23.729 ( -0.000 -0.000 0.000) 0.000 24.090 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 1.947 -11.533 -0.000) 11.696 2.386 ( 1.595 -7.317 -0.000) 7.489 2.432 ( -0.788 -7.597 -0.000) 7.637 2.506 ( 0.477 -4.277 -0.000) 4.304 2.561 ( 4.423 -0.561 -0.000) 4.459 2.581 ( 3.017 -7.629 -0.000) 8.204 2.606 ( 4.950 0.552 -0.000) 4.980 2.767 ( 2.201 -1.770 -0.000) 2.824 2.831 ( -3.283 3.572 0.000) 4.852 2.913 ( 2.966 -6.751 -0.000) 7.373 3.152 ( 0.360 4.762 0.000) 4.775 3.189 ( 10.565 3.421 -0.000) 11.105 3.527 ( 17.495 5.758 -0.000) 18.418 3.614 ( 26.693 0.853 -0.000) 26.706 3.792 ( 1.231 12.105 0.000) 12.167 4.028 ( 4.999 -4.302 -0.000) 6.595 4.247 ( 5.244 -9.709 -0.000) 11.035 4.420 ( -0.701 -5.299 -0.000) 5.345 5.026 ( 0.664 2.184 0.000) 2.282 5.294 ( -4.164 -2.282 0.000) 4.748 5.448 ( -0.288 -10.653 -0.000) 10.657 5.458 ( -2.269 -8.369 -0.000) 8.671 5.695 ( -5.791 -5.844 -0.000) 8.227 6.072 ( -11.694 -5.050 0.000) 12.738 6.179 ( -5.539 -8.704 -0.000) 10.317 6.315 ( 12.492 -2.389 -0.000) 12.718 6.906 ( -30.223 -5.589 0.000) 30.735 7.128 ( -23.679 -3.936 0.000) 24.004 7.383 ( 15.749 -5.127 -0.000) 16.562 7.754 ( -32.717 -5.098 0.000) 33.112 7.914 ( -35.718 -13.720 0.000) 38.263 8.029 ( -25.126 -11.761 0.000) 27.743 8.468 ( 8.108 -14.167 -0.000) 16.323 8.676 ( 30.566 -4.765 -0.000) 30.936 9.231 ( 22.836 -14.359 -0.000) 26.976 9.407 ( 33.863 -1.939 -0.000) 33.918 9.502 ( 32.805 -12.971 -0.000) 35.276 10.662 ( 4.096 -25.674 -0.000) 25.999 11.241 ( -0.087 6.486 0.000) 6.487 12.143 ( -2.689 -2.876 -0.000) 3.937 12.270 ( -6.613 -4.124 0.000) 7.794 14.171 ( -4.146 3.063 0.000) 5.155 14.232 ( -3.559 -9.913 -0.000) 10.533 15.454 ( 18.494 2.773 -0.000) 18.701 15.644 ( 12.631 1.715 -0.000) 12.747 15.787 ( 20.136 2.456 -0.000) 20.285 16.173 ( 4.080 -4.078 -0.000) 5.768 16.983 ( -1.040 -8.800 -0.000) 8.862 22.072 ( 4.671 -14.111 -0.000) 14.864 22.275 ( 4.528 -17.962 -0.000) 18.524 22.842 ( 3.742 -17.887 -0.000) 18.274 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 6.854 -12.679 -0.000) 14.413 2.304 ( 4.368 -7.938 -0.000) 9.060 2.307 ( 5.102 -6.291 -0.000) 8.100 2.422 ( 3.554 -7.523 -0.000) 8.320 2.506 ( 4.902 -7.892 -0.000) 9.290 2.644 ( 4.432 -3.263 -0.000) 5.504 2.754 ( 2.888 1.995 -0.000) 3.510 2.783 ( 5.577 -1.536 -0.000) 5.784 2.823 ( 1.158 0.380 -0.000) 1.218 2.900 ( 4.145 -3.494 -0.000) 5.421 3.244 ( 0.217 3.151 0.000) 3.159 3.289 ( -4.560 0.848 0.000) 4.638 3.905 ( 5.560 7.502 0.000) 9.338 4.105 ( 16.709 -1.818 -0.000) 16.807 4.141 ( -1.294 8.217 0.000) 8.318 4.264 ( 23.410 -3.856 -0.000) 23.726 4.282 ( 18.746 2.047 -0.000) 18.857 4.415 ( 11.114 -3.968 -0.000) 11.801 5.028 ( 4.485 -13.214 -0.000) 13.955 5.040 ( -8.941 -8.138 0.000) 12.090 5.213 ( 3.907 -7.177 -0.000) 8.172 5.216 ( -7.794 -6.777 0.000) 10.328 5.455 ( -9.776 2.508 0.000) 10.093 5.721 ( -15.470 -1.570 0.000) 15.549 6.014 ( 11.104 -8.361 -0.000) 13.900 6.090 ( -27.177 -3.604 0.000) 27.415 6.230 ( -21.596 -4.107 0.000) 21.983 6.798 ( -32.398 -4.825 0.000) 32.755 6.903 ( -26.091 -20.664 0.000) 33.283 7.030 ( 22.425 -4.062 -0.000) 22.790 7.104 ( -13.421 -23.873 -0.000) 27.387 8.106 ( 29.279 -1.716 -0.000) 29.329 8.170 ( 2.136 -25.504 -0.000) 25.593 9.201 ( 13.217 -23.807 -0.000) 27.230 9.203 ( 30.269 -4.978 -0.000) 30.675 9.754 ( 26.603 -21.336 -0.000) 34.102 9.998 ( 27.667 -2.517 -0.000) 27.782 10.254 ( 11.444 -29.291 -0.000) 31.448 11.306 ( 0.171 0.333 0.000) 0.375 12.009 ( -8.455 -4.710 0.000) 9.678 12.022 ( -1.408 -3.920 -0.000) 4.165 14.010 ( -2.945 -4.958 -0.000) 5.766 14.150 ( -7.579 6.721 0.000) 10.130 15.801 ( 1.142 -0.805 -0.000) 1.397 15.972 ( 24.683 2.513 -0.000) 24.811 16.330 ( 25.813 0.979 -0.000) 25.832 16.401 ( 21.176 -1.251 -0.000) 21.213 16.765 ( 0.227 -11.919 -0.000) 11.921 21.817 ( 11.841 -25.752 -0.000) 28.343 21.948 ( 12.631 -29.253 -0.000) 31.863 22.518 ( 11.253 -26.642 -0.000) 28.921 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 10.717 -10.717 -0.000) 15.156 2.277 ( 7.054 -7.054 -0.000) 9.976 2.313 ( 6.522 -6.522 -0.000) 9.224 2.374 ( 6.881 -6.881 -0.000) 9.731 2.470 ( 6.915 -6.915 -0.000) 9.779 2.641 ( 3.829 -3.829 -0.000) 5.415 2.758 ( -3.208 3.208 0.000) 4.537 2.850 ( 3.714 -3.714 -0.000) 5.253 2.888 ( 3.924 -3.924 -0.000) 5.549 2.907 ( 3.496 -3.496 -0.000) 4.945 3.222 ( -2.959 2.959 0.000) 4.185 3.278 ( -1.179 1.179 0.000) 1.668 3.967 ( 7.397 -7.397 -0.000) 10.461 4.218 ( 0.825 -0.825 -0.000) 1.166 4.333 ( -0.650 0.650 0.000) 0.919 4.481 ( 6.861 -6.861 -0.000) 9.703 4.661 ( 13.626 -13.626 -0.000) 19.270 4.698 ( 17.188 -17.188 -0.000) 24.307 4.708 ( -9.434 9.434 0.000) 13.342 4.744 ( -12.841 12.841 0.000) 18.160 4.913 ( 8.905 -8.905 -0.000) 12.594 5.332 ( 6.875 -6.875 -0.000) 9.723 5.461 ( -14.566 14.566 0.000) 20.599 5.529 ( -11.713 11.713 0.000) 16.565 5.724 ( -10.589 10.589 0.000) 14.975 5.970 ( 0.928 -0.928 -0.000) 1.312 6.179 ( 12.449 -12.449 -0.000) 17.606 6.242 ( -0.596 0.596 0.000) 0.842 6.407 ( -1.693 1.693 0.000) 2.394 6.565 ( 7.530 -7.530 -0.000) 10.649 7.449 ( 18.092 -18.092 -0.000) 25.586 7.714 ( 13.703 -13.703 -0.000) 19.379 8.520 ( 16.245 -16.245 -0.000) 22.974 8.968 ( 18.161 -18.161 -0.000) 25.684 9.624 ( 22.154 -22.154 -0.000) 31.330 9.668 ( 15.159 -15.159 -0.000) 21.438 10.049 ( 25.468 -25.468 -0.000) 36.017 10.290 ( 14.038 -14.038 -0.000) 19.853 11.294 ( 0.329 -0.329 -0.000) 0.465 11.853 ( -1.534 1.534 0.000) 2.170 11.964 ( 2.217 -2.217 -0.000) 3.136 13.930 ( 0.244 -0.244 -0.000) 0.344 14.141 ( -8.694 8.694 0.000) 12.294 15.788 ( -0.510 0.510 0.000) 0.722 16.395 ( 6.223 -6.223 -0.000) 8.801 16.501 ( 12.210 -12.210 -0.000) 17.268 16.656 ( 12.173 -12.173 -0.000) 17.216 16.667 ( 12.089 -12.089 -0.000) 17.096 21.646 ( 23.940 -23.940 -0.000) 33.857 21.750 ( 25.829 -25.829 -0.000) 36.527 22.342 ( 22.394 -22.394 -0.000) 31.669 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 12.006 -0.000 -0.000) 12.006 2.369 ( 8.428 -0.000 -0.000) 8.428 2.467 ( 11.561 -0.000 -0.000) 11.561 2.469 ( 7.831 -0.000 -0.000) 7.831 2.511 ( 0.051 -0.000 -0.000) 0.051 2.540 ( 7.922 -0.000 -0.000) 7.922 2.554 ( 1.337 -0.000 -0.000) 1.337 2.763 ( -1.547 0.000 0.000) 1.547 2.883 ( 6.685 -0.000 -0.000) 6.685 2.898 ( -6.605 0.000 0.000) 6.605 3.049 ( -7.004 0.000 0.000) 7.004 3.199 ( -6.634 0.000 0.000) 6.634 3.229 ( -3.695 0.000 0.000) 3.695 3.297 ( -0.048 0.000 0.000) 0.048 3.798 ( -11.369 0.000 0.000) 11.369 4.009 ( 4.757 -0.000 -0.000) 4.757 4.195 ( 9.407 -0.000 -0.000) 9.407 4.431 ( 6.553 -0.000 -0.000) 6.553 5.029 ( -2.565 0.000 0.000) 2.565 5.330 ( 2.551 -0.000 -0.000) 2.551 5.447 ( 11.422 -0.000 -0.000) 11.422 5.479 ( 8.562 -0.000 -0.000) 8.562 5.748 ( 6.487 -0.000 -0.000) 6.487 6.138 ( 2.750 -0.000 -0.000) 2.750 6.192 ( 7.866 -0.000 -0.000) 7.866 6.298 ( 6.733 -0.000 -0.000) 6.733 7.090 ( 5.106 -0.000 -0.000) 5.106 7.271 ( 6.229 -0.000 -0.000) 6.229 7.520 ( 3.292 -0.000 -0.000) 3.292 8.235 ( 6.366 -0.000 -0.000) 6.366 8.266 ( 14.511 -0.000 -0.000) 14.511 8.368 ( 5.681 -0.000 -0.000) 5.681 8.514 ( 11.985 -0.000 -0.000) 11.985 8.605 ( 13.876 -0.000 -0.000) 13.876 8.787 ( 12.197 -0.000 -0.000) 12.197 8.842 ( 5.468 -0.000 -0.000) 5.468 8.922 ( 13.037 -0.000 -0.000) 13.037 10.619 ( 27.393 -0.000 -0.000) 27.393 11.245 ( -6.730 0.000 0.000) 6.730 12.173 ( 3.197 -0.000 -0.000) 3.197 12.338 ( 4.498 -0.000 -0.000) 4.498 14.214 ( -3.316 0.000 0.000) 3.316 14.271 ( 10.412 -0.000 -0.000) 10.412 15.259 ( -3.265 0.000 0.000) 3.265 15.495 ( -2.851 0.000 0.000) 2.851 15.573 ( -2.704 0.000 0.000) 2.704 16.145 ( 5.035 -0.000 -0.000) 5.035 16.994 ( 9.129 -0.000 -0.000) 9.129 22.027 ( 13.782 -0.000 -0.000) 13.782 22.232 ( 17.977 -0.000 -0.000) 17.977 22.806 ( 18.178 -0.000 -0.000) 18.178 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 3.824 -14.865 -0.000) 15.349 2.209 ( 4.485 -10.351 -0.000) 11.281 2.233 ( 2.890 -11.291 -0.000) 11.655 2.325 ( 5.967 -12.952 -0.000) 14.261 2.434 ( 1.920 -6.234 -0.000) 6.523 2.549 ( 5.115 -1.659 -0.000) 5.377 2.622 ( 6.937 0.663 -0.000) 6.968 2.699 ( 2.341 -4.671 -0.000) 5.225 2.861 ( -1.698 1.625 0.000) 2.350 2.908 ( -6.921 4.117 0.000) 8.052 3.245 ( -0.602 4.219 0.000) 4.262 3.282 ( 6.166 4.650 -0.000) 7.723 3.636 ( 25.911 1.008 -0.000) 25.930 3.645 ( 19.665 5.282 -0.000) 20.362 3.866 ( 8.535 -11.936 -0.000) 14.674 3.949 ( 8.472 -14.370 -0.000) 16.682 4.203 ( -1.791 22.378 0.000) 22.450 4.330 ( 1.040 -3.812 -0.000) 3.951 4.978 ( 0.480 -11.476 -0.000) 11.486 5.131 ( -1.900 -15.213 -0.000) 15.331 5.168 ( 1.254 -13.960 -0.000) 14.016 5.332 ( -3.148 -2.092 0.000) 3.779 5.578 ( -3.151 -3.633 -0.000) 4.809 5.941 ( -7.460 -7.897 -0.000) 10.863 5.973 ( -5.584 -11.278 -0.000) 12.585 6.237 ( 13.739 -5.179 -0.000) 14.683 6.741 ( -27.547 -10.491 0.000) 29.477 7.027 ( -23.000 -6.086 0.000) 23.792 7.246 ( 10.638 -9.429 -0.000) 14.215 7.538 ( -33.676 -22.522 0.000) 40.513 7.565 ( -34.873 -15.114 0.000) 38.008 7.791 ( -15.731 -8.596 0.000) 17.926 8.067 ( 7.313 -24.990 -0.000) 26.038 8.575 ( 31.178 -5.746 -0.000) 31.703 8.831 ( 23.188 -24.898 -0.000) 34.023 9.130 ( 34.091 -23.470 -0.000) 41.389 9.367 ( 34.624 -2.303 -0.000) 34.700 10.052 ( 8.109 -34.873 -0.000) 35.804 11.306 ( -0.212 0.357 0.000) 0.415 12.059 ( -1.810 -5.390 -0.000) 5.685 12.154 ( -5.406 -7.333 -0.000) 9.110 14.072 ( -2.845 -5.738 -0.000) 6.405 14.279 ( -4.834 7.895 0.000) 9.257 15.528 ( 17.317 4.354 -0.000) 17.856 15.692 ( 9.238 2.861 -0.000) 9.671 15.854 ( 19.225 3.930 -0.000) 19.622 16.106 ( 6.696 -2.576 -0.000) 7.174 16.772 ( -0.496 -12.344 -0.000) 12.354 21.662 ( 4.217 -26.266 -0.000) 26.603 21.778 ( 4.789 -30.635 -0.000) 31.007 22.363 ( 4.583 -28.461 -0.000) 28.828 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 9.320 -13.544 -0.000) 16.441 2.131 ( 6.973 -9.236 -0.000) 11.573 2.157 ( 8.747 -8.806 -0.000) 12.412 2.225 ( 8.599 -11.138 -0.000) 14.071 2.365 ( 3.281 -5.456 -0.000) 6.366 2.568 ( 3.927 -4.556 -0.000) 6.015 2.739 ( 6.934 -3.581 -0.000) 7.804 2.775 ( 6.450 -0.949 -0.000) 6.519 2.854 ( -5.545 3.537 0.000) 6.577 2.863 ( -0.096 0.322 0.000) 0.336 3.293 ( -3.442 -1.255 0.000) 3.664 3.296 ( -0.711 1.872 0.000) 2.003 3.777 ( 10.891 -15.201 -0.000) 18.700 4.019 ( 24.866 -6.535 -0.000) 25.710 4.128 ( 18.113 -3.034 -0.000) 18.365 4.184 ( 21.652 -4.711 -0.000) 22.158 4.302 ( 6.042 -7.113 -0.000) 9.333 4.580 ( 4.008 -27.519 -0.000) 27.809 4.707 ( 2.738 18.046 0.000) 18.253 4.786 ( -0.405 -9.488 -0.000) 9.497 5.057 ( 14.190 -11.317 -0.000) 18.151 5.179 ( -15.149 3.607 0.000) 15.573 5.627 ( -2.547 13.727 0.000) 13.962 5.725 ( -6.432 3.116 0.000) 7.147 5.829 ( 13.851 -10.472 -0.000) 17.364 6.020 ( -19.041 -2.965 0.000) 19.271 6.160 ( -16.260 -2.032 0.000) 16.386 6.522 ( -23.024 -14.201 0.000) 27.051 6.636 ( -12.268 -19.652 -0.000) 23.167 6.730 ( -28.062 -1.073 0.000) 28.082 6.930 ( 24.647 -6.462 -0.000) 25.480 7.598 ( 3.544 -29.860 -0.000) 30.069 8.033 ( 28.812 -6.101 -0.000) 29.450 8.649 ( 16.074 -30.264 -0.000) 34.268 9.033 ( 31.603 -15.330 -0.000) 35.125 9.282 ( 29.017 -22.479 -0.000) 36.706 9.604 ( 17.449 -34.954 -0.000) 39.067 9.894 ( 25.219 -8.755 -0.000) 26.695 11.285 ( 0.596 -1.971 -0.000) 2.059 11.909 ( -3.694 -4.887 -0.000) 6.126 11.934 ( 0.738 -4.699 -0.000) 4.757 13.952 ( -2.413 -0.652 0.000) 2.499 14.327 ( -9.417 10.866 0.000) 14.378 15.799 ( -0.099 0.638 0.000) 0.645 16.024 ( 22.494 2.515 -0.000) 22.634 16.323 ( 18.171 -2.645 -0.000) 18.363 16.351 ( 17.078 -4.278 -0.000) 17.606 16.475 ( 0.765 -16.723 -0.000) 16.740 21.243 ( 15.289 -30.150 -0.000) 33.804 21.315 ( 16.435 -31.928 -0.000) 35.910 21.966 ( 14.406 -26.638 -0.000) 30.284 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 16.060 -0.000 -0.000) 16.060 2.154 ( 12.602 -0.000 -0.000) 12.602 2.187 ( 15.888 -0.000 -0.000) 15.888 2.257 ( 12.597 -0.000 -0.000) 12.597 2.426 ( 3.824 -0.000 -0.000) 3.824 2.484 ( 2.653 -0.000 -0.000) 2.653 2.535 ( 0.601 -0.000 -0.000) 0.601 2.677 ( 6.146 -0.000 -0.000) 6.146 2.934 ( -7.165 0.000 0.000) 7.165 3.022 ( -5.584 0.000 0.000) 5.584 3.186 ( -6.054 0.000 0.000) 6.054 3.299 ( -0.075 0.000 0.000) 0.075 3.304 ( -3.457 0.000 0.000) 3.457 3.324 ( -5.701 0.000 0.000) 5.701 3.823 ( 14.236 -0.000 -0.000) 14.236 3.872 ( 14.987 -0.000 -0.000) 14.987 4.223 ( -22.021 0.000 0.000) 22.021 4.321 ( 4.279 -0.000 -0.000) 4.279 4.981 ( 11.810 -0.000 -0.000) 11.810 5.146 ( 16.220 -0.000 -0.000) 16.220 5.156 ( 14.411 -0.000 -0.000) 14.411 5.360 ( 1.899 -0.000 -0.000) 1.899 5.608 ( 5.175 -0.000 -0.000) 5.175 5.988 ( 11.908 -0.000 -0.000) 11.908 6.046 ( 6.166 -0.000 -0.000) 6.166 6.125 ( 10.154 -0.000 -0.000) 10.154 6.985 ( 5.471 -0.000 -0.000) 5.471 7.087 ( 11.732 -0.000 -0.000) 11.732 7.413 ( 7.596 -0.000 -0.000) 7.596 7.864 ( 24.406 -0.000 -0.000) 24.406 8.067 ( 23.720 -0.000 -0.000) 23.720 8.102 ( 7.511 -0.000 -0.000) 7.511 8.215 ( 23.958 -0.000 -0.000) 23.958 8.321 ( 6.741 -0.000 -0.000) 6.741 8.401 ( 24.054 -0.000 -0.000) 24.054 8.556 ( 22.414 -0.000 -0.000) 22.414 8.787 ( 1.720 -0.000 -0.000) 1.720 9.964 ( 37.659 -0.000 -0.000) 37.659 11.309 ( -0.093 0.000 0.000) 0.093 12.080 ( 6.011 -0.000 -0.000) 6.011 12.210 ( 8.204 -0.000 -0.000) 8.204 14.105 ( 5.789 -0.000 -0.000) 5.789 14.329 ( -8.456 0.000 0.000) 8.456 15.345 ( -5.035 0.000 0.000) 5.035 15.571 ( -4.528 0.000 0.000) 4.528 15.647 ( -4.358 0.000 0.000) 4.358 16.057 ( 3.698 -0.000 -0.000) 3.698 16.778 ( 12.544 -0.000 -0.000) 12.544 21.624 ( 26.151 -0.000 -0.000) 26.151 21.734 ( 30.803 -0.000 -0.000) 30.803 22.319 ( 28.960 -0.000 -0.000) 28.960 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 5.542 -15.638 -0.000) 16.591 1.975 ( 8.604 -12.707 -0.000) 15.346 1.989 ( 10.574 -13.709 -0.000) 17.313 2.037 ( 5.594 -14.078 -0.000) 15.149 2.346 ( -1.385 -2.354 -0.000) 2.732 2.476 ( 5.079 -5.317 -0.000) 7.353 2.606 ( 5.144 -5.022 -0.000) 7.189 2.629 ( 7.440 -0.012 -0.000) 7.440 2.934 ( -7.103 4.971 0.000) 8.669 2.986 ( -7.112 2.679 0.000) 7.600 3.312 ( -1.081 2.089 0.000) 2.352 3.333 ( 0.642 -2.708 -0.000) 2.783 3.549 ( 15.987 -13.305 -0.000) 20.799 3.562 ( 9.723 -21.495 -0.000) 23.592 3.667 ( 26.268 -1.481 -0.000) 26.309 3.721 ( 18.922 1.861 -0.000) 19.013 4.253 ( 0.802 -4.214 -0.000) 4.289 4.538 ( 0.234 -27.503 -0.000) 27.504 4.676 ( 0.621 7.316 0.000) 7.342 4.803 ( -0.717 -4.894 -0.000) 4.946 4.876 ( 4.639 -18.322 -0.000) 18.900 5.351 ( -3.316 4.696 0.000) 5.749 5.643 ( -0.084 10.486 0.000) 10.486 5.737 ( -3.376 -10.420 -0.000) 10.954 5.808 ( -3.590 -3.587 0.000) 5.075 6.119 ( 16.048 -6.199 -0.000) 17.204 6.502 ( -22.831 -12.705 0.000) 26.128 6.877 ( -20.000 -9.835 0.000) 22.287 6.946 ( -10.823 -19.960 -0.000) 22.706 7.083 ( -29.873 -20.072 0.000) 35.990 7.283 ( -9.702 -10.311 -0.000) 14.158 7.503 ( 5.747 -30.003 -0.000) 30.549 7.665 ( -14.551 -5.409 0.000) 15.524 8.264 ( 22.139 -30.539 -0.000) 37.719 8.393 ( 31.515 -16.383 -0.000) 35.519 8.614 ( 34.666 -24.506 -0.000) 42.453 9.285 ( 14.035 -40.444 -0.000) 42.810 9.296 ( 33.494 -5.425 -0.000) 33.931 11.272 ( 0.602 -3.338 -0.000) 3.392 11.931 ( -0.270 -7.185 -0.000) 7.190 11.981 ( -2.946 -9.650 -0.000) 10.090 14.017 ( -3.577 0.863 0.000) 3.680 14.494 ( -6.516 13.632 0.000) 15.109 15.618 ( 15.927 4.413 -0.000) 16.527 15.754 ( 5.461 3.321 -0.000) 6.392 15.934 ( 17.431 3.791 -0.000) 17.838 16.066 ( 8.423 -1.590 -0.000) 8.572 16.480 ( -0.414 -16.820 -0.000) 16.825 21.039 ( 5.560 -35.249 -0.000) 35.684 21.097 ( 5.911 -35.627 -0.000) 36.114 21.766 ( 5.884 -29.241 -0.000) 29.827 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 11.945 -11.945 -0.000) 16.892 1.940 ( 9.283 -9.283 -0.000) 13.129 1.954 ( 11.360 -11.360 -0.000) 16.066 1.991 ( 12.794 -12.794 -0.000) 18.094 2.304 ( 0.471 -0.471 -0.000) 0.666 2.457 ( 6.264 -6.264 -0.000) 8.858 2.631 ( 6.989 -6.989 -0.000) 9.884 2.722 ( 4.089 -4.089 -0.000) 5.783 2.914 ( -4.421 4.421 0.000) 6.252 2.933 ( -2.357 2.357 0.000) 3.334 3.202 ( 8.552 -8.552 -0.000) 12.094 3.308 ( 1.899 -1.899 -0.000) 2.686 3.442 ( 13.898 -13.898 -0.000) 19.655 3.854 ( 14.098 -14.098 -0.000) 19.937 3.984 ( 12.001 -12.001 -0.000) 16.972 3.991 ( 15.148 -15.148 -0.000) 21.422 4.029 ( 16.063 -16.063 -0.000) 22.717 4.219 ( 4.070 -4.070 -0.000) 5.756 4.504 ( 9.380 -9.380 -0.000) 13.266 4.748 ( 17.195 -17.195 -0.000) 24.317 4.945 ( -1.261 1.261 0.000) 1.783 5.367 ( -8.948 8.948 0.000) 12.654 5.595 ( 10.852 -10.852 -0.000) 15.346 5.895 ( -7.667 7.667 0.000) 10.843 5.901 ( -12.788 12.788 0.000) 18.085 6.024 ( -5.066 5.066 0.000) 7.164 6.202 ( -7.583 7.583 0.000) 10.724 6.419 ( -4.545 4.545 0.000) 6.427 6.423 ( 0.472 -0.472 -0.000) 0.667 6.706 ( 16.741 -16.741 -0.000) 23.676 6.836 ( -14.256 14.256 0.000) 20.160 7.101 ( 15.210 -15.210 -0.000) 21.510 7.815 ( 18.057 -18.057 -0.000) 25.537 8.056 ( 25.281 -25.281 -0.000) 35.753 8.506 ( 32.850 -32.850 -0.000) 46.458 8.837 ( 34.446 -34.446 -0.000) 48.713 8.967 ( 19.448 -19.448 -0.000) 27.504 9.616 ( 19.399 -19.399 -0.000) 27.435 11.238 ( 2.589 -2.589 -0.000) 3.661 11.825 ( 3.239 -3.239 -0.000) 4.581 11.844 ( 4.021 -4.021 -0.000) 5.686 13.992 ( -4.811 4.811 0.000) 6.804 14.573 ( -13.087 13.087 0.000) 18.507 15.824 ( -1.707 1.707 0.000) 2.414 16.046 ( 9.954 -9.954 -0.000) 14.078 16.091 ( 8.454 -8.454 -0.000) 11.955 16.213 ( 9.382 -9.382 -0.000) 13.267 16.240 ( 8.751 -8.751 -0.000) 12.376 20.669 ( 25.530 -25.530 -0.000) 36.105 20.744 ( 23.224 -23.224 -0.000) 32.844 21.507 ( 18.181 -18.181 -0.000) 25.712 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 16.219 -0.000 -0.000) 16.219 1.836 ( 19.113 -0.000 -0.000) 19.113 1.873 ( 15.293 -0.000 -0.000) 15.293 1.994 ( 13.136 -0.000 -0.000) 13.136 2.385 ( 0.195 -0.000 -0.000) 0.195 2.409 ( 4.716 -0.000 -0.000) 4.716 2.527 ( 0.243 -0.000 -0.000) 0.243 2.556 ( 6.426 -0.000 -0.000) 6.426 3.085 ( 2.899 -0.000 -0.000) 2.899 3.097 ( -8.477 0.000 0.000) 8.477 3.279 ( -2.932 0.000 0.000) 2.932 3.296 ( 0.260 -0.000 -0.000) 0.260 3.359 ( -1.877 0.000 0.000) 1.877 3.396 ( 2.244 -0.000 -0.000) 2.244 3.436 ( 24.104 -0.000 -0.000) 24.104 3.519 ( 11.974 -0.000 -0.000) 11.974 4.247 ( 3.406 -0.000 -0.000) 3.406 4.545 ( 26.695 -0.000 -0.000) 26.695 4.670 ( -4.745 0.000 0.000) 4.745 4.810 ( 4.212 -0.000 -0.000) 4.212 4.835 ( 20.693 -0.000 -0.000) 20.693 5.376 ( -3.788 0.000 0.000) 3.788 5.646 ( -9.334 0.000 0.000) 9.334 5.775 ( 5.007 -0.000 -0.000) 5.007 5.903 ( 7.657 -0.000 -0.000) 7.657 5.905 ( 11.296 -0.000 -0.000) 11.296 6.821 ( 14.191 -0.000 -0.000) 14.191 6.867 ( 6.377 -0.000 -0.000) 6.377 7.156 ( 21.383 -0.000 -0.000) 21.383 7.392 ( 18.286 -0.000 -0.000) 18.286 7.522 ( 28.997 -0.000 -0.000) 28.997 7.695 ( 26.007 -0.000 -0.000) 26.007 7.840 ( 22.717 -0.000 -0.000) 22.717 7.869 ( 27.735 -0.000 -0.000) 27.735 8.124 ( 16.644 -0.000 -0.000) 16.644 8.188 ( 6.669 -0.000 -0.000) 6.669 8.747 ( 3.034 -0.000 -0.000) 3.034 9.123 ( 45.347 -0.000 -0.000) 45.347 11.265 ( 4.045 -0.000 -0.000) 4.045 11.936 ( 8.192 -0.000 -0.000) 8.192 12.013 ( 11.281 -0.000 -0.000) 11.281 14.062 ( -2.335 0.000 0.000) 2.335 14.564 ( -15.150 0.000 0.000) 15.150 15.449 ( -5.110 0.000 0.000) 5.110 15.666 ( -4.691 0.000 0.000) 4.691 15.738 ( -4.554 0.000 0.000) 4.554 16.002 ( 1.674 -0.000 -0.000) 1.674 16.485 ( 16.725 -0.000 -0.000) 16.725 20.989 ( 36.936 -0.000 -0.000) 36.936 21.044 ( 36.388 -0.000 -0.000) 36.388 21.711 ( 29.960 -0.000 -0.000) 29.960 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 6.612 -13.839 -0.000) 15.337 1.669 ( 18.639 -16.961 -0.000) 25.201 1.708 ( 12.389 -13.728 -0.000) 18.491 1.785 ( 5.745 -12.799 -0.000) 14.029 2.342 ( 4.300 -8.449 -0.000) 9.480 2.342 ( -3.913 1.881 0.000) 4.341 2.477 ( 7.605 -7.785 -0.000) 10.883 2.618 ( 5.970 -1.137 -0.000) 6.077 2.820 ( 11.848 -24.503 -0.000) 27.217 2.957 ( 7.454 -21.096 -0.000) 22.374 3.067 ( -5.525 1.242 0.000) 5.663 3.267 ( -3.898 0.138 0.000) 3.900 3.365 ( -0.524 1.410 0.000) 1.505 3.478 ( 15.480 1.645 -0.000) 15.567 3.617 ( 19.957 -5.068 -0.000) 20.591 3.697 ( 14.488 -4.805 -0.000) 15.264 3.970 ( -2.813 -26.023 -0.000) 26.175 4.175 ( 0.868 -4.922 -0.000) 4.998 4.390 ( 2.883 -14.263 -0.000) 14.551 4.478 ( 8.512 -18.019 -0.000) 19.928 4.934 ( 1.078 0.642 -0.000) 1.255 5.399 ( 3.201 -2.015 -0.000) 3.783 5.562 ( -7.501 -7.353 0.000) 10.504 5.931 ( 1.811 11.244 0.000) 11.389 6.014 ( 17.940 -0.467 -0.000) 17.946 6.072 ( -3.606 29.300 0.000) 29.521 6.272 ( -13.750 -7.671 0.000) 15.745 6.571 ( -12.663 -14.522 -0.000) 19.268 6.621 ( -10.193 -11.867 -0.000) 15.644 6.774 ( -22.542 -17.161 0.000) 28.331 6.962 ( -1.195 -17.556 -0.000) 17.597 7.117 ( 8.163 -7.615 -0.000) 11.163 7.528 ( -6.052 -12.641 -0.000) 14.016 7.684 ( 7.158 -20.721 -0.000) 21.922 7.829 ( 32.891 -34.238 -0.000) 47.477 8.127 ( 32.195 -34.078 -0.000) 46.882 8.566 ( 21.716 -25.599 -0.000) 33.570 9.118 ( 29.398 -12.996 -0.000) 32.143 11.187 ( 2.242 -4.857 -0.000) 5.350 11.781 ( 2.123 -7.468 -0.000) 7.764 11.782 ( 1.168 -9.653 -0.000) 9.724 14.137 ( -8.702 12.044 0.000) 14.858 14.821 ( -10.623 18.600 0.000) 21.420 15.697 ( 14.573 3.350 -0.000) 14.953 15.831 ( 3.134 4.546 0.000) 5.522 15.990 ( 12.760 0.902 -0.000) 12.792 16.026 ( 6.142 -2.956 -0.000) 6.816 16.112 ( -0.263 -18.500 -0.000) 18.502 20.268 ( 13.631 -41.230 -0.000) 43.425 20.424 ( 8.849 -29.375 -0.000) 30.678 21.249 ( 7.827 -21.300 -0.000) 22.692 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 13.525 -0.000 -0.000) 13.525 1.421 ( 22.052 -0.000 -0.000) 22.052 1.549 ( 16.545 -0.000 -0.000) 16.545 1.726 ( 14.713 -0.000 -0.000) 14.713 2.301 ( 5.814 -0.000 -0.000) 5.814 2.383 ( 12.142 -0.000 -0.000) 12.142 2.416 ( -3.032 0.000 0.000) 3.032 2.524 ( 0.093 -0.000 -0.000) 0.093 2.676 ( 33.193 -0.000 -0.000) 33.193 2.862 ( 29.331 -0.000 -0.000) 29.331 3.269 ( -6.121 0.000 0.000) 6.121 3.275 ( 1.297 -0.000 -0.000) 1.297 3.316 ( -0.388 0.000 0.000) 0.388 3.372 ( -4.517 0.000 0.000) 4.517 3.379 ( -0.181 0.000 0.000) 0.181 3.488 ( 0.158 -0.000 -0.000) 0.158 4.011 ( 25.343 -0.000 -0.000) 25.343 4.173 ( 5.279 -0.000 -0.000) 5.279 4.364 ( 15.607 -0.000 -0.000) 15.607 4.400 ( 17.171 -0.000 -0.000) 17.171 4.921 ( 0.071 -0.000 -0.000) 0.071 5.368 ( 3.720 -0.000 -0.000) 3.720 5.691 ( 9.655 -0.000 -0.000) 9.655 5.753 ( 6.931 -0.000 -0.000) 6.931 5.929 ( -16.307 0.000 0.000) 16.307 6.096 ( -33.561 0.000 0.000) 33.561 6.561 ( 9.454 -0.000 -0.000) 9.454 6.642 ( 25.406 -0.000 -0.000) 25.406 6.720 ( 8.550 -0.000 -0.000) 8.550 6.960 ( 25.723 -0.000 -0.000) 25.723 7.037 ( 20.445 -0.000 -0.000) 20.445 7.254 ( 31.915 -0.000 -0.000) 31.915 7.298 ( 11.576 -0.000 -0.000) 11.576 7.347 ( 22.410 -0.000 -0.000) 22.410 7.724 ( 34.108 -0.000 -0.000) 34.108 8.061 ( 5.721 -0.000 -0.000) 5.721 8.266 ( 32.348 -0.000 -0.000) 32.348 8.631 ( 9.480 -0.000 -0.000) 9.480 11.162 ( 6.068 -0.000 -0.000) 6.068 11.760 ( 9.019 -0.000 -0.000) 9.019 11.772 ( 12.160 -0.000 -0.000) 12.160 14.252 ( -18.652 0.000 0.000) 18.652 14.943 ( -22.633 0.000 0.000) 22.633 15.542 ( -3.946 0.000 0.000) 3.946 15.752 ( -3.680 0.000 0.000) 3.680 15.822 ( -3.595 0.000 0.000) 3.595 15.991 ( -0.488 0.000 0.000) 0.488 16.119 ( 18.928 -0.000 -0.000) 18.928 20.132 ( 49.628 -0.000 -0.000) 49.628 20.347 ( 30.951 -0.000 -0.000) 30.951 21.174 ( 22.489 -0.000 -0.000) 22.489 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 7.543 -7.543 -0.000) 10.668 1.320 ( 19.894 -19.894 -0.000) 28.135 1.433 ( 13.400 -13.400 -0.000) 18.951 1.454 ( 18.207 -18.207 -0.000) 25.748 2.148 ( 7.765 -7.765 -0.000) 10.981 2.250 ( 26.064 -26.064 -0.000) 36.861 2.322 ( 7.560 -7.560 -0.000) 10.692 2.410 ( -4.369 4.369 0.000) 6.179 2.524 ( 15.467 -15.467 -0.000) 21.874 2.580 ( 2.712 -2.712 -0.000) 3.836 3.164 ( -4.895 4.895 0.000) 6.923 3.321 ( -2.522 2.522 0.000) 3.567 3.446 ( -6.045 6.045 0.000) 8.548 3.447 ( 10.407 -10.407 -0.000) 14.718 3.489 ( 9.538 -9.538 -0.000) 13.489 3.545 ( 8.542 -8.542 -0.000) 12.081 3.546 ( 6.505 -6.505 -0.000) 9.200 4.075 ( 4.176 -4.176 -0.000) 5.906 4.206 ( 4.662 -4.662 -0.000) 6.593 4.296 ( -0.209 0.209 0.000) 0.295 4.903 ( 1.973 -1.973 -0.000) 2.791 5.391 ( -0.452 0.452 0.000) 0.639 5.466 ( -0.251 0.251 0.000) 0.355 5.845 ( 10.770 -10.770 -0.000) 15.232 6.076 ( -0.572 0.572 0.000) 0.809 6.188 ( 10.686 -10.686 -0.000) 15.112 6.389 ( -0.344 0.344 0.000) 0.486 6.525 ( -0.631 0.631 0.000) 0.892 6.605 ( -11.995 11.995 0.000) 16.963 6.642 ( -15.327 15.327 0.000) 21.675 6.826 ( 0.400 -0.400 -0.000) 0.565 6.871 ( 19.153 -19.153 -0.000) 27.086 7.135 ( 31.390 -31.390 -0.000) 44.393 7.208 ( 7.280 -7.280 -0.000) 10.296 7.343 ( 35.679 -35.679 -0.000) 50.457 7.623 ( -11.003 11.003 0.000) 15.560 8.147 ( 20.750 -20.750 -0.000) 29.345 8.756 ( 22.989 -22.989 -0.000) 32.512 11.085 ( 4.934 -4.934 -0.000) 6.977 11.619 ( 5.963 -5.963 -0.000) 8.433 11.648 ( 5.235 -5.235 -0.000) 7.403 14.526 ( -25.880 25.880 0.000) 36.600 15.207 ( -18.438 18.438 0.000) 26.076 15.733 ( 5.377 -5.377 -0.000) 7.604 15.774 ( 6.466 -6.466 -0.000) 9.144 15.926 ( 4.814 -4.814 -0.000) 6.809 15.938 ( -3.280 3.280 0.000) 4.638 15.980 ( 4.184 -4.184 -0.000) 5.917 19.416 ( 41.041 -41.041 -0.000) 58.041 19.996 ( 12.133 -12.133 -0.000) 17.159 20.933 ( 10.105 -10.105 -0.000) 14.290 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 20.428 -0.000 -0.000) 20.428 1.157 ( 7.197 -0.000 -0.000) 7.197 1.240 ( 13.009 -0.000 -0.000) 13.009 1.274 ( 33.091 -0.000 -0.000) 33.091 1.962 ( 33.927 -0.000 -0.000) 33.927 2.103 ( 9.781 -0.000 -0.000) 9.781 2.191 ( 4.542 -0.000 -0.000) 4.542 2.385 ( 17.698 -0.000 -0.000) 17.698 2.486 ( -3.270 0.000 0.000) 3.270 2.523 ( 0.034 -0.000 -0.000) 0.034 3.247 ( 1.309 -0.000 -0.000) 1.309 3.295 ( 3.715 -0.000 -0.000) 3.715 3.308 ( 0.765 -0.000 -0.000) 0.765 3.373 ( 0.534 -0.000 -0.000) 0.534 3.413 ( 3.197 -0.000 -0.000) 3.197 3.531 ( -6.560 0.000 0.000) 6.560 3.549 ( 20.257 -0.000 -0.000) 20.257 4.037 ( 2.160 -0.000 -0.000) 2.160 4.165 ( 4.110 -0.000 -0.000) 4.110 4.348 ( -8.736 0.000 0.000) 8.736 4.882 ( 1.975 -0.000 -0.000) 1.975 5.376 ( -5.245 0.000 0.000) 5.245 5.535 ( 5.562 -0.000 -0.000) 5.562 5.638 ( 4.267 -0.000 -0.000) 4.267 6.032 ( 10.825 -0.000 -0.000) 10.825 6.227 ( 14.707 -0.000 -0.000) 14.707 6.500 ( 9.065 -0.000 -0.000) 9.065 6.540 ( 15.021 -0.000 -0.000) 15.021 6.561 ( 44.654 -0.000 -0.000) 44.654 6.653 ( -14.373 0.000 0.000) 14.373 6.672 ( 13.720 -0.000 -0.000) 13.720 6.727 ( -10.366 0.000 0.000) 10.366 6.849 ( 25.548 -0.000 -0.000) 25.548 7.150 ( 4.478 -0.000 -0.000) 4.478 7.152 ( -15.412 0.000 0.000) 15.412 7.826 ( 19.224 -0.000 -0.000) 19.224 7.968 ( 3.314 -0.000 -0.000) 3.314 8.338 ( 19.931 -0.000 -0.000) 19.931 11.025 ( 7.292 -0.000 -0.000) 7.292 11.558 ( 8.080 -0.000 -0.000) 8.080 11.592 ( 7.023 -0.000 -0.000) 7.023 14.918 ( -50.170 0.000 0.000) 50.170 15.448 ( -25.962 0.000 0.000) 25.962 15.603 ( -2.108 0.000 0.000) 2.108 15.778 ( 13.347 -0.000 -0.000) 13.347 15.809 ( -1.986 0.000 0.000) 1.986 15.878 ( -1.948 0.000 0.000) 1.948 16.002 ( 0.515 -0.000 -0.000) 0.515 18.909 ( 74.011 -0.000 -0.000) 74.011 19.898 ( 11.950 -0.000 -0.000) 11.950 20.834 ( 11.164 -0.000 -0.000) 11.164 ======================= Grid point 369 (77/77) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.000 -0.000 -0.000) 0.000 0.732 ( -0.000 -0.000 -0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.614 ( -0.000 -0.000 -0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.572 ( -0.000 -0.000 -0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 5.477 ( -0.000 -0.000 -0.000) 0.000 5.477 ( -0.000 -0.000 -0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 6.077 ( -0.000 -0.000 -0.000) 0.000 6.077 ( -0.000 -0.000 -0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 11.476 ( -0.000 -0.000 -0.000) 0.000 11.514 ( 0.000 0.000 0.000) 0.000 15.624 ( 0.000 0.000 0.000) 0.000 15.624 ( 0.000 0.000 0.000) 0.000 15.830 ( 0.000 0.000 0.000) 0.000 15.830 ( 0.000 0.000 0.000) 0.000 15.898 ( 0.000 0.000 0.000) 0.000 15.898 ( 0.000 0.000 0.000) 0.000 15.926 ( 0.000 0.000 0.000) 0.000 17.657 ( 0.000 0.000 0.000) 0.000 19.819 ( 0.000 0.000 0.000) 0.000 20.724 ( 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 3/29376 10.0 1345.057 1345.057 513.143 0.000 0.000 -0.000 3/29376 20.0 256.404 256.404 65.353 0.000 0.000 -0.000 3/29376 30.0 86.122 86.122 23.292 0.000 0.000 -0.000 3/29376 40.0 45.968 45.968 13.229 0.000 0.000 -0.000 3/29376 50.0 30.775 30.775 9.193 0.000 0.000 -0.000 3/29376 60.0 23.197 23.197 7.047 0.000 0.000 -0.000 3/29376 70.0 18.774 18.774 5.725 0.000 0.000 -0.000 3/29376 80.0 15.916 15.916 4.836 0.000 0.000 -0.000 3/29376 90.0 13.924 13.924 4.202 0.000 0.000 -0.000 3/29376 100.0 12.452 12.452 3.729 0.000 0.000 -0.000 3/29376 110.0 11.313 11.313 3.364 0.000 0.000 -0.000 3/29376 120.0 10.398 10.398 3.075 0.000 0.000 -0.000 3/29376 130.0 9.641 9.641 2.840 0.000 0.000 -0.000 3/29376 140.0 9.000 9.000 2.645 0.000 0.000 -0.000 3/29376 150.0 8.448 8.448 2.481 0.000 0.000 -0.000 3/29376 160.0 7.965 7.965 2.339 0.000 0.000 -0.000 3/29376 170.0 7.538 7.538 2.216 0.000 0.000 -0.000 3/29376 180.0 7.157 7.157 2.107 0.000 0.000 -0.000 3/29376 190.0 6.815 6.815 2.010 0.000 0.000 -0.000 3/29376 200.0 6.504 6.504 1.923 0.000 0.000 -0.000 3/29376 210.0 6.221 6.221 1.844 0.000 0.000 -0.000 3/29376 220.0 5.963 5.963 1.771 0.000 0.000 -0.000 3/29376 230.0 5.725 5.725 1.705 0.000 0.000 -0.000 3/29376 240.0 5.506 5.506 1.644 0.000 0.000 -0.000 3/29376 250.0 5.303 5.303 1.587 0.000 0.000 -0.000 3/29376 260.0 5.114 5.114 1.534 0.000 0.000 -0.000 3/29376 270.0 4.939 4.939 1.485 0.000 0.000 -0.000 3/29376 280.0 4.775 4.775 1.438 0.000 0.000 -0.000 3/29376 290.0 4.621 4.621 1.395 0.000 0.000 -0.000 3/29376 300.0 4.477 4.477 1.354 0.000 0.000 -0.000 3/29376 310.0 4.342 4.342 1.315 0.000 0.000 -0.000 3/29376 320.0 4.215 4.215 1.279 0.000 0.000 -0.000 3/29376 330.0 4.095 4.095 1.245 0.000 0.000 -0.000 3/29376 340.0 3.981 3.981 1.212 0.000 0.000 -0.000 3/29376 350.0 3.874 3.874 1.181 0.000 0.000 -0.000 3/29376 360.0 3.772 3.772 1.151 0.000 0.000 -0.000 3/29376 370.0 3.675 3.675 1.123 0.000 0.000 -0.000 3/29376 380.0 3.583 3.583 1.096 0.000 0.000 -0.000 3/29376 390.0 3.496 3.496 1.071 0.000 0.000 -0.000 3/29376 400.0 3.413 3.413 1.046 0.000 0.000 -0.000 3/29376 410.0 3.333 3.333 1.023 0.000 0.000 -0.000 3/29376 420.0 3.257 3.257 1.001 0.000 0.000 -0.000 3/29376 430.0 3.185 3.185 0.979 0.000 0.000 -0.000 3/29376 440.0 3.115 3.115 0.959 0.000 0.000 -0.000 3/29376 450.0 3.049 3.049 0.939 0.000 0.000 -0.000 3/29376 460.0 2.985 2.985 0.920 0.000 0.000 -0.000 3/29376 470.0 2.924 2.924 0.902 0.000 0.000 -0.000 3/29376 480.0 2.865 2.865 0.884 0.000 0.000 -0.000 3/29376 490.0 2.809 2.809 0.867 0.000 0.000 -0.000 3/29376 500.0 2.755 2.755 0.851 0.000 0.000 -0.000 3/29376 510.0 2.702 2.702 0.836 0.000 0.000 -0.000 3/29376 520.0 2.652 2.652 0.820 0.000 0.000 -0.000 3/29376 530.0 2.604 2.604 0.806 0.000 0.000 -0.000 3/29376 540.0 2.557 2.557 0.792 0.000 0.000 -0.000 3/29376 550.0 2.512 2.512 0.778 0.000 0.000 -0.000 3/29376 560.0 2.468 2.468 0.765 0.000 0.000 -0.000 3/29376 570.0 2.426 2.426 0.752 0.000 0.000 -0.000 3/29376 580.0 2.385 2.385 0.740 0.000 0.000 -0.000 3/29376 590.0 2.346 2.346 0.728 0.000 0.000 -0.000 3/29376 600.0 2.308 2.308 0.716 0.000 0.000 -0.000 3/29376 610.0 2.271 2.271 0.705 0.000 0.000 -0.000 3/29376 620.0 2.235 2.235 0.694 0.000 0.000 -0.000 3/29376 630.0 2.201 2.201 0.684 0.000 0.000 -0.000 3/29376 640.0 2.167 2.167 0.674 0.000 0.000 -0.000 3/29376 650.0 2.135 2.135 0.664 0.000 0.000 -0.000 3/29376 660.0 2.103 2.103 0.654 0.000 0.000 -0.000 3/29376 670.0 2.072 2.072 0.645 0.000 0.000 -0.000 3/29376 680.0 2.042 2.042 0.635 0.000 0.000 -0.000 3/29376 690.0 2.013 2.013 0.627 0.000 0.000 -0.000 3/29376 700.0 1.985 1.985 0.618 0.000 0.000 -0.000 3/29376 710.0 1.958 1.958 0.610 0.000 0.000 -0.000 3/29376 720.0 1.931 1.931 0.601 0.000 0.000 -0.000 3/29376 730.0 1.905 1.905 0.593 0.000 0.000 -0.000 3/29376 740.0 1.880 1.880 0.586 0.000 0.000 -0.000 3/29376 750.0 1.855 1.855 0.578 0.000 0.000 -0.000 3/29376 760.0 1.831 1.831 0.571 0.000 0.000 -0.000 3/29376 770.0 1.808 1.808 0.564 0.000 0.000 -0.000 3/29376 780.0 1.785 1.785 0.557 0.000 0.000 -0.000 3/29376 790.0 1.763 1.763 0.550 0.000 0.000 -0.000 3/29376 800.0 1.741 1.741 0.543 0.000 0.000 -0.000 3/29376 810.0 1.720 1.720 0.536 0.000 0.000 -0.000 3/29376 820.0 1.699 1.699 0.530 0.000 0.000 -0.000 3/29376 830.0 1.679 1.679 0.524 0.000 0.000 -0.000 3/29376 840.0 1.659 1.659 0.518 0.000 0.000 -0.000 3/29376 850.0 1.640 1.640 0.512 0.000 0.000 -0.000 3/29376 860.0 1.621 1.621 0.506 0.000 0.000 -0.000 3/29376 870.0 1.603 1.603 0.500 0.000 0.000 -0.000 3/29376 880.0 1.585 1.585 0.495 0.000 0.000 -0.000 3/29376 890.0 1.567 1.567 0.489 0.000 0.000 -0.000 3/29376 900.0 1.550 1.550 0.484 0.000 0.000 -0.000 3/29376 910.0 1.533 1.533 0.479 0.000 0.000 -0.000 3/29376 920.0 1.517 1.517 0.474 0.000 0.000 -0.000 3/29376 930.0 1.501 1.501 0.469 0.000 0.000 -0.000 3/29376 940.0 1.485 1.485 0.464 0.000 0.000 -0.000 3/29376 950.0 1.470 1.470 0.459 0.000 0.000 -0.000 3/29376 960.0 1.455 1.455 0.454 0.000 0.000 -0.000 3/29376 970.0 1.440 1.440 0.450 0.000 0.000 -0.000 3/29376 980.0 1.425 1.425 0.445 0.000 0.000 -0.000 3/29376 990.0 1.411 1.411 0.441 0.000 0.000 -0.000 3/29376 1000.0 1.397 1.397 0.437 0.000 0.000 -0.000 3/29376 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:43:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|