----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:54:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.581409925000000 3.581409925000000 5.411702705000000 b 3.581409925000000 -3.581409925000000 5.411702705000000 c 3.581409925000000 3.581409925000000 -5.411702705000000 Atomic positions (fractional): *1 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 2 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 *3 F 0.71122472872710 0.45943156763358 0.50000000000000 18.998 4 F 0.04056843236642 0.78877527127290 0.50000000000000 18.998 5 F 0.45943156763358 0.95943156763358 0.74820683890648 18.998 6 F 0.21122472872710 0.71122472872710 0.25179316109352 18.998 *7 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 8 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 9 F 0.78877527127290 0.28877527127290 0.74820683890648 18.998 10 F 0.54056843236642 0.04056843236642 0.25179316109352 18.998 11 F 0.28877527127290 0.54056843236642 0.50000000000000 18.998 12 F 0.95943156763358 0.21122472872710 0.50000000000000 18.998 *13 K 0.17920860733383 0.67920860733383 0.85841721466766 39.098 14 K 0.32079139266617 0.17920860733383 0.50000000000000 39.098 15 K 0.82079139266617 0.32079139266617 0.14158278533234 39.098 16 K 0.67920860733383 0.82079139266617 0.50000000000000 39.098 *17 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 18 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.162819850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.162819850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.823405409999999 Atomic positions (fractional): *1 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 2 3 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 4 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 2 *5 F 0.12410341945324 0.37589658054676 0.33532814818034 18.998 > 3 6 F 0.62410341945324 0.87589658054676 0.16467185181966 18.998 > 4 7 F 0.62410341945324 0.12410341945324 0.33532814818034 18.998 > 5 8 F 0.37589658054676 0.87589658054676 0.33532814818034 18.998 > 6 *9 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 7 10 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 8 11 F 0.12410341945324 0.62410341945324 0.16467185181966 18.998 > 9 12 F 0.87589658054676 0.37589658054676 0.16467185181966 18.998 > 10 13 F 0.37589658054676 0.12410341945324 0.16467185181966 18.998 > 11 14 F 0.87589658054676 0.62410341945324 0.33532814818034 18.998 > 12 15 F 0.62410341945324 0.87589658054676 0.83532814818034 18.998 > 3 16 F 0.12410341945324 0.37589658054676 0.66467185181966 18.998 > 4 17 F 0.12410341945324 0.62410341945324 0.83532814818034 18.998 > 5 18 F 0.87589658054676 0.37589658054676 0.83532814818034 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 7 20 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 8 21 F 0.62410341945324 0.12410341945324 0.66467185181966 18.998 > 9 22 F 0.37589658054676 0.87589658054676 0.66467185181966 18.998 > 10 23 F 0.87589658054676 0.62410341945324 0.66467185181966 18.998 > 11 24 F 0.37589658054676 0.12410341945324 0.83532814818034 18.998 > 12 *25 K 0.67920860733383 0.17920860733383 0.00000000000000 39.098 > 13 26 K 0.17920860733383 0.32079139266617 0.00000000000000 39.098 > 14 27 K 0.32079139266617 0.82079139266617 0.00000000000000 39.098 > 15 28 K 0.82079139266617 0.67920860733383 0.00000000000000 39.098 > 16 *29 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 30 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 18 31 K 0.17920860733383 0.67920860733383 0.50000000000000 39.098 > 13 32 K 0.67920860733383 0.82079139266617 0.50000000000000 39.098 > 14 33 K 0.82079139266617 0.32079139266617 0.50000000000000 39.098 > 15 34 K 0.32079139266617 0.17920860733383 0.50000000000000 39.098 > 16 35 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 17 36 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.325639700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.325639700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.823405409999999 Atomic positions (fractional): *1 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 2 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 3 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 4 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 5 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 2 6 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 2 7 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 2 8 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 2 9 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 10 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 11 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 2 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 2 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 2 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 2 *17 F 0.06205170972662 0.18794829027338 0.33532814818034 18.998 > 3 18 F 0.56205170972662 0.18794829027338 0.33532814818034 18.998 > 3 19 F 0.06205170972662 0.68794829027338 0.33532814818034 18.998 > 3 20 F 0.56205170972662 0.68794829027338 0.33532814818034 18.998 > 3 21 F 0.31205170972662 0.43794829027338 0.16467185181966 18.998 > 4 22 F 0.81205170972662 0.43794829027338 0.16467185181966 18.998 > 4 23 F 0.31205170972662 0.93794829027338 0.16467185181966 18.998 > 4 24 F 0.81205170972662 0.93794829027338 0.16467185181966 18.998 > 4 25 F 0.31205170972662 0.06205170972662 0.33532814818034 18.998 > 5 26 F 0.81205170972662 0.06205170972662 0.33532814818034 18.998 > 5 27 F 0.31205170972662 0.56205170972662 0.33532814818034 18.998 > 5 28 F 0.81205170972662 0.56205170972662 0.33532814818034 18.998 > 5 29 F 0.18794829027338 0.43794829027338 0.33532814818034 18.998 > 6 30 F 0.68794829027338 0.43794829027338 0.33532814818034 18.998 > 6 31 F 0.18794829027338 0.93794829027338 0.33532814818034 18.998 > 6 32 F 0.68794829027338 0.93794829027338 0.33532814818034 18.998 > 6 *33 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 7 34 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 7 35 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 7 36 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 7 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 8 38 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 8 40 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 8 41 F 0.06205170972662 0.31205170972662 0.16467185181966 18.998 > 9 42 F 0.56205170972662 0.31205170972662 0.16467185181966 18.998 > 9 43 F 0.06205170972662 0.81205170972662 0.16467185181966 18.998 > 9 44 F 0.56205170972662 0.81205170972662 0.16467185181966 18.998 > 9 45 F 0.43794829027338 0.18794829027338 0.16467185181966 18.998 > 10 46 F 0.93794829027338 0.18794829027338 0.16467185181966 18.998 > 10 47 F 0.43794829027338 0.68794829027338 0.16467185181966 18.998 > 10 48 F 0.93794829027338 0.68794829027338 0.16467185181966 18.998 > 10 49 F 0.18794829027338 0.06205170972662 0.16467185181966 18.998 > 11 50 F 0.68794829027338 0.06205170972662 0.16467185181966 18.998 > 11 51 F 0.18794829027338 0.56205170972662 0.16467185181966 18.998 > 11 52 F 0.68794829027338 0.56205170972662 0.16467185181966 18.998 > 11 53 F 0.43794829027338 0.31205170972662 0.33532814818034 18.998 > 12 54 F 0.93794829027338 0.31205170972662 0.33532814818034 18.998 > 12 55 F 0.43794829027338 0.81205170972662 0.33532814818034 18.998 > 12 56 F 0.93794829027338 0.81205170972662 0.33532814818034 18.998 > 12 57 F 0.31205170972662 0.43794829027338 0.83532814818034 18.998 > 3 58 F 0.81205170972662 0.43794829027338 0.83532814818034 18.998 > 3 59 F 0.31205170972662 0.93794829027338 0.83532814818034 18.998 > 3 60 F 0.81205170972662 0.93794829027338 0.83532814818034 18.998 > 3 61 F 0.06205170972662 0.18794829027338 0.66467185181966 18.998 > 4 62 F 0.56205170972662 0.18794829027338 0.66467185181966 18.998 > 4 63 F 0.06205170972662 0.68794829027338 0.66467185181966 18.998 > 4 64 F 0.56205170972662 0.68794829027338 0.66467185181966 18.998 > 4 65 F 0.06205170972662 0.31205170972662 0.83532814818034 18.998 > 5 66 F 0.56205170972662 0.31205170972662 0.83532814818034 18.998 > 5 67 F 0.06205170972662 0.81205170972662 0.83532814818034 18.998 > 5 68 F 0.56205170972662 0.81205170972662 0.83532814818034 18.998 > 5 69 F 0.43794829027338 0.18794829027338 0.83532814818034 18.998 > 6 70 F 0.93794829027338 0.18794829027338 0.83532814818034 18.998 > 6 71 F 0.43794829027338 0.68794829027338 0.83532814818034 18.998 > 6 72 F 0.93794829027338 0.68794829027338 0.83532814818034 18.998 > 6 73 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 7 74 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 7 75 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 7 76 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 7 77 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 8 78 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 8 79 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 8 80 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 8 81 F 0.31205170972662 0.06205170972662 0.66467185181966 18.998 > 9 82 F 0.81205170972662 0.06205170972662 0.66467185181966 18.998 > 9 83 F 0.31205170972662 0.56205170972662 0.66467185181966 18.998 > 9 84 F 0.81205170972662 0.56205170972662 0.66467185181966 18.998 > 9 85 F 0.18794829027338 0.43794829027338 0.66467185181966 18.998 > 10 86 F 0.68794829027338 0.43794829027338 0.66467185181966 18.998 > 10 87 F 0.18794829027338 0.93794829027338 0.66467185181966 18.998 > 10 88 F 0.68794829027338 0.93794829027338 0.66467185181966 18.998 > 10 89 F 0.43794829027338 0.31205170972662 0.66467185181966 18.998 > 11 90 F 0.93794829027338 0.31205170972662 0.66467185181966 18.998 > 11 91 F 0.43794829027338 0.81205170972662 0.66467185181966 18.998 > 11 92 F 0.93794829027338 0.81205170972662 0.66467185181966 18.998 > 11 93 F 0.18794829027338 0.06205170972662 0.83532814818034 18.998 > 12 94 F 0.68794829027338 0.06205170972662 0.83532814818034 18.998 > 12 95 F 0.18794829027338 0.56205170972662 0.83532814818034 18.998 > 12 96 F 0.68794829027338 0.56205170972662 0.83532814818034 18.998 > 12 *97 K 0.33960430366692 0.08960430366692 0.00000000000000 39.098 > 13 98 K 0.83960430366691 0.08960430366692 0.00000000000000 39.098 > 13 99 K 0.33960430366692 0.58960430366691 0.00000000000000 39.098 > 13 100 K 0.83960430366691 0.58960430366691 0.00000000000000 39.098 > 13 101 K 0.08960430366692 0.16039569633309 0.00000000000000 39.098 > 14 102 K 0.58960430366691 0.16039569633309 0.00000000000000 39.098 > 14 103 K 0.08960430366692 0.66039569633309 0.00000000000000 39.098 > 14 104 K 0.58960430366691 0.66039569633309 0.00000000000000 39.098 > 14 105 K 0.16039569633309 0.41039569633308 0.00000000000000 39.098 > 15 106 K 0.66039569633309 0.41039569633308 0.00000000000000 39.098 > 15 107 K 0.16039569633309 0.91039569633309 0.00000000000000 39.098 > 15 108 K 0.66039569633309 0.91039569633309 0.00000000000000 39.098 > 15 109 K 0.41039569633308 0.33960430366692 0.00000000000000 39.098 > 16 110 K 0.91039569633309 0.33960430366692 0.00000000000000 39.098 > 16 111 K 0.41039569633308 0.83960430366691 0.00000000000000 39.098 > 16 112 K 0.91039569633309 0.83960430366691 0.00000000000000 39.098 > 16 *113 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 17 114 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 17 115 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 17 116 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 17 117 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 18 118 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 18 119 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 18 120 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 18 121 K 0.08960430366692 0.33960430366692 0.50000000000000 39.098 > 13 122 K 0.58960430366691 0.33960430366692 0.50000000000000 39.098 > 13 123 K 0.08960430366692 0.83960430366691 0.50000000000000 39.098 > 13 124 K 0.58960430366691 0.83960430366691 0.50000000000000 39.098 > 13 125 K 0.33960430366692 0.41039569633308 0.50000000000000 39.098 > 14 126 K 0.83960430366691 0.41039569633308 0.50000000000000 39.098 > 14 127 K 0.33960430366692 0.91039569633309 0.50000000000000 39.098 > 14 128 K 0.83960430366691 0.91039569633309 0.50000000000000 39.098 > 14 129 K 0.41039569633308 0.16039569633309 0.50000000000000 39.098 > 15 130 K 0.91039569633309 0.16039569633309 0.50000000000000 39.098 > 15 131 K 0.41039569633308 0.66039569633309 0.50000000000000 39.098 > 15 132 K 0.91039569633309 0.66039569633309 0.50000000000000 39.098 > 15 133 K 0.16039569633309 0.08960430366692 0.50000000000000 39.098 > 16 134 K 0.66039569633309 0.08960430366692 0.50000000000000 39.098 > 16 135 K 0.16039569633309 0.58960430366691 0.50000000000000 39.098 > 16 136 K 0.66039569633309 0.58960430366691 0.50000000000000 39.098 > 16 137 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 17 138 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 17 139 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 17 140 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 17 141 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 18 142 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 18 143 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 18 144 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0050443 0.0000000 0.0000000 0.0000000 2.0050443 0.0000000 0.0000000 0.0000000 2.0088770 -------------------------- Born effective charges -------------------------- 1 Be 1.6378198 0.0000000 0.0000000 0.0000000 1.6378198 0.0000000 0.0000000 0.0000000 1.7966347 2 Be 1.6378198 0.0000000 0.0000000 0.0000000 1.6378198 0.0000000 0.0000000 0.0000000 1.7966347 3 F -1.0066778 0.1309221 -0.1478895 0.1309221 -1.0066778 0.1478895 -0.1544698 0.1544698 -1.0406345 4 F -1.0066778 0.1309221 0.1478895 0.1309221 -1.0066778 -0.1478895 0.1544698 -0.1544698 -1.0406345 5 F -1.0066778 -0.1309221 -0.1478895 -0.1309221 -1.0066778 -0.1478895 -0.1544698 -0.1544698 -1.0406345 6 F -1.0066778 -0.1309221 0.1478895 -0.1309221 -1.0066778 0.1478895 0.1544698 0.1544698 -1.0406345 7 F -1.1577782 0.0161807 0.0000000 -0.0161807 -1.1577782 0.0000000 0.0000000 0.0000000 -1.1215843 8 F -1.1577782 -0.0161807 0.0000000 0.0161807 -1.1577782 0.0000000 0.0000000 0.0000000 -1.1215843 9 F -1.0066778 -0.1309221 0.1478895 -0.1309221 -1.0066778 0.1478895 0.1544698 0.1544698 -1.0406345 10 F -1.0066778 -0.1309221 -0.1478895 -0.1309221 -1.0066778 -0.1478895 -0.1544698 -0.1544698 -1.0406345 11 F -1.0066778 0.1309221 -0.1478895 0.1309221 -1.0066778 0.1478895 -0.1544698 0.1544698 -1.0406345 12 F -1.0066778 0.1309221 0.1478895 0.1309221 -1.0066778 -0.1478895 0.1544698 -0.1544698 -1.0406345 13 K 1.1946386 -0.0172344 0.0000000 -0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 14 K 1.1946386 0.0172344 0.0000000 0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 15 K 1.1946386 -0.0172344 0.0000000 -0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 16 K 1.1946386 0.0172344 0.0000000 0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 17 K 1.1573924 0.0000000 0.0000000 0.0000000 1.1573924 0.0000000 0.0000000 0.0000000 1.2282166 18 K 1.1573924 0.0000000 0.0000000 0.0000000 1.1573924 0.0000000 0.0000000 0.0000000 1.2282166 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 1.115 Solver_block: 160 / 160 - Time: 0.692 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.830 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:54:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:54:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.581409925000000 3.581409925000000 5.411702705000000 b 3.581409925000000 -3.581409925000000 5.411702705000000 c 3.581409925000000 3.581409925000000 -5.411702705000000 Atomic positions (fractional): 1 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 2 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 3 F 0.71122472872710 0.45943156763358 0.50000000000000 18.998 4 F 0.04056843236642 0.78877527127290 0.50000000000000 18.998 5 F 0.45943156763358 0.95943156763358 0.74820683890648 18.998 6 F 0.21122472872710 0.71122472872710 0.25179316109352 18.998 7 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 8 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 9 F 0.78877527127290 0.28877527127290 0.74820683890648 18.998 10 F 0.54056843236642 0.04056843236642 0.25179316109352 18.998 11 F 0.28877527127290 0.54056843236642 0.50000000000000 18.998 12 F 0.95943156763358 0.21122472872710 0.50000000000000 18.998 13 K 0.17920860733383 0.67920860733383 0.85841721466766 39.098 14 K 0.32079139266617 0.17920860733383 0.50000000000000 39.098 15 K 0.82079139266617 0.32079139266617 0.14158278533234 39.098 16 K 0.67920860733383 0.82079139266617 0.50000000000000 39.098 17 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 18 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.325639700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.325639700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.823405409999999 Atomic positions (fractional): 1 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 2 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 3 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 4 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 5 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 5 6 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 5 7 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 5 8 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 5 9 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 10 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 11 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 5 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 5 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 5 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 5 17 F 0.06205170972662 0.18794829027338 0.33532814818034 18.998 > 17 18 F 0.56205170972662 0.18794829027338 0.33532814818034 18.998 > 17 19 F 0.06205170972662 0.68794829027338 0.33532814818034 18.998 > 17 20 F 0.56205170972662 0.68794829027338 0.33532814818034 18.998 > 17 21 F 0.31205170972662 0.43794829027338 0.16467185181966 18.998 > 21 22 F 0.81205170972662 0.43794829027338 0.16467185181966 18.998 > 21 23 F 0.31205170972662 0.93794829027338 0.16467185181966 18.998 > 21 24 F 0.81205170972662 0.93794829027338 0.16467185181966 18.998 > 21 25 F 0.31205170972662 0.06205170972662 0.33532814818034 18.998 > 25 26 F 0.81205170972662 0.06205170972662 0.33532814818034 18.998 > 25 27 F 0.31205170972662 0.56205170972662 0.33532814818034 18.998 > 25 28 F 0.81205170972662 0.56205170972662 0.33532814818034 18.998 > 25 29 F 0.18794829027338 0.43794829027338 0.33532814818034 18.998 > 29 30 F 0.68794829027338 0.43794829027338 0.33532814818034 18.998 > 29 31 F 0.18794829027338 0.93794829027338 0.33532814818034 18.998 > 29 32 F 0.68794829027338 0.93794829027338 0.33532814818034 18.998 > 29 33 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 33 34 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 33 35 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 33 36 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 33 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 37 38 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 37 39 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 37 40 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 37 41 F 0.06205170972662 0.31205170972662 0.16467185181966 18.998 > 41 42 F 0.56205170972662 0.31205170972662 0.16467185181966 18.998 > 41 43 F 0.06205170972662 0.81205170972662 0.16467185181966 18.998 > 41 44 F 0.56205170972662 0.81205170972662 0.16467185181966 18.998 > 41 45 F 0.43794829027338 0.18794829027338 0.16467185181966 18.998 > 45 46 F 0.93794829027338 0.18794829027338 0.16467185181966 18.998 > 45 47 F 0.43794829027338 0.68794829027338 0.16467185181966 18.998 > 45 48 F 0.93794829027338 0.68794829027338 0.16467185181966 18.998 > 45 49 F 0.18794829027338 0.06205170972662 0.16467185181966 18.998 > 49 50 F 0.68794829027338 0.06205170972662 0.16467185181966 18.998 > 49 51 F 0.18794829027338 0.56205170972662 0.16467185181966 18.998 > 49 52 F 0.68794829027338 0.56205170972662 0.16467185181966 18.998 > 49 53 F 0.43794829027338 0.31205170972662 0.33532814818034 18.998 > 53 54 F 0.93794829027338 0.31205170972662 0.33532814818034 18.998 > 53 55 F 0.43794829027338 0.81205170972662 0.33532814818034 18.998 > 53 56 F 0.93794829027338 0.81205170972662 0.33532814818034 18.998 > 53 57 F 0.31205170972662 0.43794829027338 0.83532814818034 18.998 > 17 58 F 0.81205170972662 0.43794829027338 0.83532814818034 18.998 > 17 59 F 0.31205170972662 0.93794829027338 0.83532814818034 18.998 > 17 60 F 0.81205170972662 0.93794829027338 0.83532814818034 18.998 > 17 61 F 0.06205170972662 0.18794829027338 0.66467185181966 18.998 > 21 62 F 0.56205170972662 0.18794829027338 0.66467185181966 18.998 > 21 63 F 0.06205170972662 0.68794829027338 0.66467185181966 18.998 > 21 64 F 0.56205170972662 0.68794829027338 0.66467185181966 18.998 > 21 65 F 0.06205170972662 0.31205170972662 0.83532814818034 18.998 > 25 66 F 0.56205170972662 0.31205170972662 0.83532814818034 18.998 > 25 67 F 0.06205170972662 0.81205170972662 0.83532814818034 18.998 > 25 68 F 0.56205170972662 0.81205170972662 0.83532814818034 18.998 > 25 69 F 0.43794829027338 0.18794829027338 0.83532814818034 18.998 > 29 70 F 0.93794829027338 0.18794829027338 0.83532814818034 18.998 > 29 71 F 0.43794829027338 0.68794829027338 0.83532814818034 18.998 > 29 72 F 0.93794829027338 0.68794829027338 0.83532814818034 18.998 > 29 73 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 33 74 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 33 75 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 33 76 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 33 77 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 37 78 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 37 79 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 37 80 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 37 81 F 0.31205170972662 0.06205170972662 0.66467185181966 18.998 > 41 82 F 0.81205170972662 0.06205170972662 0.66467185181966 18.998 > 41 83 F 0.31205170972662 0.56205170972662 0.66467185181966 18.998 > 41 84 F 0.81205170972662 0.56205170972662 0.66467185181966 18.998 > 41 85 F 0.18794829027338 0.43794829027338 0.66467185181966 18.998 > 45 86 F 0.68794829027338 0.43794829027338 0.66467185181966 18.998 > 45 87 F 0.18794829027338 0.93794829027338 0.66467185181966 18.998 > 45 88 F 0.68794829027338 0.93794829027338 0.66467185181966 18.998 > 45 89 F 0.43794829027338 0.31205170972662 0.66467185181966 18.998 > 49 90 F 0.93794829027338 0.31205170972662 0.66467185181966 18.998 > 49 91 F 0.43794829027338 0.81205170972662 0.66467185181966 18.998 > 49 92 F 0.93794829027338 0.81205170972662 0.66467185181966 18.998 > 49 93 F 0.18794829027338 0.06205170972662 0.83532814818034 18.998 > 53 94 F 0.68794829027338 0.06205170972662 0.83532814818034 18.998 > 53 95 F 0.18794829027338 0.56205170972662 0.83532814818034 18.998 > 53 96 F 0.68794829027338 0.56205170972662 0.83532814818034 18.998 > 53 97 K 0.33960430366692 0.08960430366692 0.00000000000000 39.098 > 97 98 K 0.83960430366691 0.08960430366692 0.00000000000000 39.098 > 97 99 K 0.33960430366692 0.58960430366691 0.00000000000000 39.098 > 97 100 K 0.83960430366691 0.58960430366691 0.00000000000000 39.098 > 97 101 K 0.08960430366692 0.16039569633309 0.00000000000000 39.098 > 101 102 K 0.58960430366691 0.16039569633309 0.00000000000000 39.098 > 101 103 K 0.08960430366692 0.66039569633309 0.00000000000000 39.098 > 101 104 K 0.58960430366691 0.66039569633309 0.00000000000000 39.098 > 101 105 K 0.16039569633309 0.41039569633308 0.00000000000000 39.098 > 105 106 K 0.66039569633309 0.41039569633308 0.00000000000000 39.098 > 105 107 K 0.16039569633309 0.91039569633309 0.00000000000000 39.098 > 105 108 K 0.66039569633309 0.91039569633309 0.00000000000000 39.098 > 105 109 K 0.41039569633308 0.33960430366692 0.00000000000000 39.098 > 109 110 K 0.91039569633309 0.33960430366692 0.00000000000000 39.098 > 109 111 K 0.41039569633308 0.83960430366691 0.00000000000000 39.098 > 109 112 K 0.91039569633309 0.83960430366691 0.00000000000000 39.098 > 109 113 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 113 114 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 113 115 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 113 116 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 113 117 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 117 118 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 117 119 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 117 120 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 117 121 K 0.08960430366692 0.33960430366692 0.50000000000000 39.098 > 97 122 K 0.58960430366691 0.33960430366692 0.50000000000000 39.098 > 97 123 K 0.08960430366692 0.83960430366691 0.50000000000000 39.098 > 97 124 K 0.58960430366691 0.83960430366691 0.50000000000000 39.098 > 97 125 K 0.33960430366692 0.41039569633308 0.50000000000000 39.098 > 101 126 K 0.83960430366691 0.41039569633308 0.50000000000000 39.098 > 101 127 K 0.33960430366692 0.91039569633309 0.50000000000000 39.098 > 101 128 K 0.83960430366691 0.91039569633309 0.50000000000000 39.098 > 101 129 K 0.41039569633308 0.16039569633309 0.50000000000000 39.098 > 105 130 K 0.91039569633309 0.16039569633309 0.50000000000000 39.098 > 105 131 K 0.41039569633308 0.66039569633309 0.50000000000000 39.098 > 105 132 K 0.91039569633309 0.66039569633309 0.50000000000000 39.098 > 105 133 K 0.16039569633309 0.08960430366692 0.50000000000000 39.098 > 109 134 K 0.66039569633309 0.08960430366692 0.50000000000000 39.098 > 109 135 K 0.16039569633309 0.58960430366691 0.50000000000000 39.098 > 109 136 K 0.66039569633309 0.58960430366691 0.50000000000000 39.098 > 109 137 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 113 138 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 113 139 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 113 140 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 113 141 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 117 142 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 117 143 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 117 144 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0050443 0.0000000 0.0000000 0.0000000 2.0050443 0.0000000 0.0000000 0.0000000 2.0088770 -------------------------- Born effective charges -------------------------- 1 Be 1.6378198 0.0000000 0.0000000 0.0000000 1.6378198 0.0000000 0.0000000 0.0000000 1.7966347 2 Be 1.6378198 0.0000000 0.0000000 0.0000000 1.6378198 0.0000000 0.0000000 0.0000000 1.7966347 3 F -1.0066778 0.1309221 -0.1478895 0.1309221 -1.0066778 0.1478895 -0.1544698 0.1544698 -1.0406345 4 F -1.0066778 0.1309221 0.1478895 0.1309221 -1.0066778 -0.1478895 0.1544698 -0.1544698 -1.0406345 5 F -1.0066778 -0.1309221 -0.1478895 -0.1309221 -1.0066778 -0.1478895 -0.1544698 -0.1544698 -1.0406345 6 F -1.0066778 -0.1309221 0.1478895 -0.1309221 -1.0066778 0.1478895 0.1544698 0.1544698 -1.0406345 7 F -1.1577782 0.0161807 0.0000000 -0.0161807 -1.1577782 0.0000000 0.0000000 0.0000000 -1.1215843 8 F -1.1577782 -0.0161807 0.0000000 0.0161807 -1.1577782 0.0000000 0.0000000 0.0000000 -1.1215843 9 F -1.0066778 -0.1309221 0.1478895 -0.1309221 -1.0066778 0.1478895 0.1544698 0.1544698 -1.0406345 10 F -1.0066778 -0.1309221 -0.1478895 -0.1309221 -1.0066778 -0.1478895 -0.1544698 -0.1544698 -1.0406345 11 F -1.0066778 0.1309221 -0.1478895 0.1309221 -1.0066778 0.1478895 -0.1544698 0.1544698 -1.0406345 12 F -1.0066778 0.1309221 0.1478895 0.1309221 -1.0066778 -0.1478895 0.1544698 -0.1544698 -1.0406345 13 K 1.1946386 -0.0172344 0.0000000 -0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 14 K 1.1946386 0.0172344 0.0000000 0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 15 K 1.1946386 -0.0172344 0.0000000 -0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 16 K 1.1946386 0.0172344 0.0000000 0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 17 K 1.1573924 0.0000000 0.0000000 0.0000000 1.1573924 0.0000000 0.0000000 0.0000000 1.2282166 18 K 1.1573924 0.0000000 0.0000000 0.0000000 1.1573924 0.0000000 0.0000000 0.0000000 1.2282166 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:54:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:54:30]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.581409925000000 3.581409925000000 5.411702705000000 b 3.581409925000000 -3.581409925000000 5.411702705000000 c 3.581409925000000 3.581409925000000 -5.411702705000000 Atomic positions (fractional): 1 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 2 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 3 F 0.71122472872710 0.45943156763358 0.50000000000000 18.998 4 F 0.04056843236642 0.78877527127290 0.50000000000000 18.998 5 F 0.45943156763358 0.95943156763358 0.74820683890648 18.998 6 F 0.21122472872710 0.71122472872710 0.25179316109352 18.998 7 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 8 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 9 F 0.78877527127290 0.28877527127290 0.74820683890648 18.998 10 F 0.54056843236642 0.04056843236642 0.25179316109352 18.998 11 F 0.28877527127290 0.54056843236642 0.50000000000000 18.998 12 F 0.95943156763358 0.21122472872710 0.50000000000000 18.998 13 K 0.17920860733383 0.67920860733383 0.85841721466766 39.098 14 K 0.32079139266617 0.17920860733383 0.50000000000000 39.098 15 K 0.82079139266617 0.32079139266617 0.14158278533234 39.098 16 K 0.67920860733383 0.82079139266617 0.50000000000000 39.098 17 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 18 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.325639700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.325639700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.823405409999999 Atomic positions (fractional): 1 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 2 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 3 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 4 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 5 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 5 6 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 5 7 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 5 8 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 5 9 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 10 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 11 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 5 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 5 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 5 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 5 17 F 0.06205170972662 0.18794829027338 0.33532814818034 18.998 > 17 18 F 0.56205170972662 0.18794829027338 0.33532814818034 18.998 > 17 19 F 0.06205170972662 0.68794829027338 0.33532814818034 18.998 > 17 20 F 0.56205170972662 0.68794829027338 0.33532814818034 18.998 > 17 21 F 0.31205170972662 0.43794829027338 0.16467185181966 18.998 > 21 22 F 0.81205170972662 0.43794829027338 0.16467185181966 18.998 > 21 23 F 0.31205170972662 0.93794829027338 0.16467185181966 18.998 > 21 24 F 0.81205170972662 0.93794829027338 0.16467185181966 18.998 > 21 25 F 0.31205170972662 0.06205170972662 0.33532814818034 18.998 > 25 26 F 0.81205170972662 0.06205170972662 0.33532814818034 18.998 > 25 27 F 0.31205170972662 0.56205170972662 0.33532814818034 18.998 > 25 28 F 0.81205170972662 0.56205170972662 0.33532814818034 18.998 > 25 29 F 0.18794829027338 0.43794829027338 0.33532814818034 18.998 > 29 30 F 0.68794829027338 0.43794829027338 0.33532814818034 18.998 > 29 31 F 0.18794829027338 0.93794829027338 0.33532814818034 18.998 > 29 32 F 0.68794829027338 0.93794829027338 0.33532814818034 18.998 > 29 33 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 33 34 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 33 35 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 33 36 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 33 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 37 38 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 37 39 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 37 40 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 37 41 F 0.06205170972662 0.31205170972662 0.16467185181966 18.998 > 41 42 F 0.56205170972662 0.31205170972662 0.16467185181966 18.998 > 41 43 F 0.06205170972662 0.81205170972662 0.16467185181966 18.998 > 41 44 F 0.56205170972662 0.81205170972662 0.16467185181966 18.998 > 41 45 F 0.43794829027338 0.18794829027338 0.16467185181966 18.998 > 45 46 F 0.93794829027338 0.18794829027338 0.16467185181966 18.998 > 45 47 F 0.43794829027338 0.68794829027338 0.16467185181966 18.998 > 45 48 F 0.93794829027338 0.68794829027338 0.16467185181966 18.998 > 45 49 F 0.18794829027338 0.06205170972662 0.16467185181966 18.998 > 49 50 F 0.68794829027338 0.06205170972662 0.16467185181966 18.998 > 49 51 F 0.18794829027338 0.56205170972662 0.16467185181966 18.998 > 49 52 F 0.68794829027338 0.56205170972662 0.16467185181966 18.998 > 49 53 F 0.43794829027338 0.31205170972662 0.33532814818034 18.998 > 53 54 F 0.93794829027338 0.31205170972662 0.33532814818034 18.998 > 53 55 F 0.43794829027338 0.81205170972662 0.33532814818034 18.998 > 53 56 F 0.93794829027338 0.81205170972662 0.33532814818034 18.998 > 53 57 F 0.31205170972662 0.43794829027338 0.83532814818034 18.998 > 17 58 F 0.81205170972662 0.43794829027338 0.83532814818034 18.998 > 17 59 F 0.31205170972662 0.93794829027338 0.83532814818034 18.998 > 17 60 F 0.81205170972662 0.93794829027338 0.83532814818034 18.998 > 17 61 F 0.06205170972662 0.18794829027338 0.66467185181966 18.998 > 21 62 F 0.56205170972662 0.18794829027338 0.66467185181966 18.998 > 21 63 F 0.06205170972662 0.68794829027338 0.66467185181966 18.998 > 21 64 F 0.56205170972662 0.68794829027338 0.66467185181966 18.998 > 21 65 F 0.06205170972662 0.31205170972662 0.83532814818034 18.998 > 25 66 F 0.56205170972662 0.31205170972662 0.83532814818034 18.998 > 25 67 F 0.06205170972662 0.81205170972662 0.83532814818034 18.998 > 25 68 F 0.56205170972662 0.81205170972662 0.83532814818034 18.998 > 25 69 F 0.43794829027338 0.18794829027338 0.83532814818034 18.998 > 29 70 F 0.93794829027338 0.18794829027338 0.83532814818034 18.998 > 29 71 F 0.43794829027338 0.68794829027338 0.83532814818034 18.998 > 29 72 F 0.93794829027338 0.68794829027338 0.83532814818034 18.998 > 29 73 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 33 74 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 33 75 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 33 76 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 33 77 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 37 78 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 37 79 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 37 80 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 37 81 F 0.31205170972662 0.06205170972662 0.66467185181966 18.998 > 41 82 F 0.81205170972662 0.06205170972662 0.66467185181966 18.998 > 41 83 F 0.31205170972662 0.56205170972662 0.66467185181966 18.998 > 41 84 F 0.81205170972662 0.56205170972662 0.66467185181966 18.998 > 41 85 F 0.18794829027338 0.43794829027338 0.66467185181966 18.998 > 45 86 F 0.68794829027338 0.43794829027338 0.66467185181966 18.998 > 45 87 F 0.18794829027338 0.93794829027338 0.66467185181966 18.998 > 45 88 F 0.68794829027338 0.93794829027338 0.66467185181966 18.998 > 45 89 F 0.43794829027338 0.31205170972662 0.66467185181966 18.998 > 49 90 F 0.93794829027338 0.31205170972662 0.66467185181966 18.998 > 49 91 F 0.43794829027338 0.81205170972662 0.66467185181966 18.998 > 49 92 F 0.93794829027338 0.81205170972662 0.66467185181966 18.998 > 49 93 F 0.18794829027338 0.06205170972662 0.83532814818034 18.998 > 53 94 F 0.68794829027338 0.06205170972662 0.83532814818034 18.998 > 53 95 F 0.18794829027338 0.56205170972662 0.83532814818034 18.998 > 53 96 F 0.68794829027338 0.56205170972662 0.83532814818034 18.998 > 53 97 K 0.33960430366692 0.08960430366692 0.00000000000000 39.098 > 97 98 K 0.83960430366691 0.08960430366692 0.00000000000000 39.098 > 97 99 K 0.33960430366692 0.58960430366691 0.00000000000000 39.098 > 97 100 K 0.83960430366691 0.58960430366691 0.00000000000000 39.098 > 97 101 K 0.08960430366692 0.16039569633309 0.00000000000000 39.098 > 101 102 K 0.58960430366691 0.16039569633309 0.00000000000000 39.098 > 101 103 K 0.08960430366692 0.66039569633309 0.00000000000000 39.098 > 101 104 K 0.58960430366691 0.66039569633309 0.00000000000000 39.098 > 101 105 K 0.16039569633309 0.41039569633308 0.00000000000000 39.098 > 105 106 K 0.66039569633309 0.41039569633308 0.00000000000000 39.098 > 105 107 K 0.16039569633309 0.91039569633309 0.00000000000000 39.098 > 105 108 K 0.66039569633309 0.91039569633309 0.00000000000000 39.098 > 105 109 K 0.41039569633308 0.33960430366692 0.00000000000000 39.098 > 109 110 K 0.91039569633309 0.33960430366692 0.00000000000000 39.098 > 109 111 K 0.41039569633308 0.83960430366691 0.00000000000000 39.098 > 109 112 K 0.91039569633309 0.83960430366691 0.00000000000000 39.098 > 109 113 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 113 114 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 113 115 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 113 116 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 113 117 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 117 118 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 117 119 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 117 120 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 117 121 K 0.08960430366692 0.33960430366692 0.50000000000000 39.098 > 97 122 K 0.58960430366691 0.33960430366692 0.50000000000000 39.098 > 97 123 K 0.08960430366692 0.83960430366691 0.50000000000000 39.098 > 97 124 K 0.58960430366691 0.83960430366691 0.50000000000000 39.098 > 97 125 K 0.33960430366692 0.41039569633308 0.50000000000000 39.098 > 101 126 K 0.83960430366691 0.41039569633308 0.50000000000000 39.098 > 101 127 K 0.33960430366692 0.91039569633309 0.50000000000000 39.098 > 101 128 K 0.83960430366691 0.91039569633309 0.50000000000000 39.098 > 101 129 K 0.41039569633308 0.16039569633309 0.50000000000000 39.098 > 105 130 K 0.91039569633309 0.16039569633309 0.50000000000000 39.098 > 105 131 K 0.41039569633308 0.66039569633309 0.50000000000000 39.098 > 105 132 K 0.91039569633309 0.66039569633309 0.50000000000000 39.098 > 105 133 K 0.16039569633309 0.08960430366692 0.50000000000000 39.098 > 109 134 K 0.66039569633309 0.08960430366692 0.50000000000000 39.098 > 109 135 K 0.16039569633309 0.58960430366691 0.50000000000000 39.098 > 109 136 K 0.66039569633309 0.58960430366691 0.50000000000000 39.098 > 109 137 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 113 138 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 113 139 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 113 140 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 113 141 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 117 142 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 117 143 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 117 144 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0050443 0.0000000 0.0000000 0.0000000 2.0050443 0.0000000 0.0000000 0.0000000 2.0088770 -------------------------- Born effective charges -------------------------- 1 Be 1.6378198 0.0000000 0.0000000 0.0000000 1.6378198 0.0000000 0.0000000 0.0000000 1.7966347 2 Be 1.6378198 0.0000000 0.0000000 0.0000000 1.6378198 0.0000000 0.0000000 0.0000000 1.7966347 3 F -1.0066778 0.1309221 -0.1478895 0.1309221 -1.0066778 0.1478895 -0.1544698 0.1544698 -1.0406345 4 F -1.0066778 0.1309221 0.1478895 0.1309221 -1.0066778 -0.1478895 0.1544698 -0.1544698 -1.0406345 5 F -1.0066778 -0.1309221 -0.1478895 -0.1309221 -1.0066778 -0.1478895 -0.1544698 -0.1544698 -1.0406345 6 F -1.0066778 -0.1309221 0.1478895 -0.1309221 -1.0066778 0.1478895 0.1544698 0.1544698 -1.0406345 7 F -1.1577782 0.0161807 0.0000000 -0.0161807 -1.1577782 0.0000000 0.0000000 0.0000000 -1.1215843 8 F -1.1577782 -0.0161807 0.0000000 0.0161807 -1.1577782 0.0000000 0.0000000 0.0000000 -1.1215843 9 F -1.0066778 -0.1309221 0.1478895 -0.1309221 -1.0066778 0.1478895 0.1544698 0.1544698 -1.0406345 10 F -1.0066778 -0.1309221 -0.1478895 -0.1309221 -1.0066778 -0.1478895 -0.1544698 -0.1544698 -1.0406345 11 F -1.0066778 0.1309221 -0.1478895 0.1309221 -1.0066778 0.1478895 -0.1544698 0.1544698 -1.0406345 12 F -1.0066778 0.1309221 0.1478895 0.1309221 -1.0066778 -0.1478895 0.1544698 -0.1544698 -1.0406345 13 K 1.1946386 -0.0172344 0.0000000 -0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 14 K 1.1946386 0.0172344 0.0000000 0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 15 K 1.1946386 -0.0172344 0.0000000 -0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 16 K 1.1946386 0.0172344 0.0000000 0.0172344 1.1946386 0.0000000 0.0000000 0.0000000 1.1296356 17 K 1.1573924 0.0000000 0.0000000 0.0000000 1.1573924 0.0000000 0.0000000 0.0000000 1.2282166 18 K 1.1573924 0.0000000 0.0000000 0.0000000 1.1573924 0.0000000 0.0000000 0.0000000 1.2282166 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 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: 0.64, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 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 1.584 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.845 ( 0.000 0.000 0.000) 0.000 6.904 ( 0.000 0.000 0.000) 0.000 6.904 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.752 ( 0.000 0.000 0.000) 0.000 8.170 ( 0.000 0.000 0.000) 0.000 10.842 ( 0.000 0.000 0.000) 0.000 10.842 ( 0.000 0.000 0.000) 0.000 11.188 ( 0.000 0.000 0.000) 0.000 11.188 ( 0.000 0.000 0.000) 0.000 11.201 ( 0.000 0.000 0.000) 0.000 11.728 ( 0.000 0.000 0.000) 0.000 16.271 ( 0.000 0.000 0.000) 0.000 16.314 ( 0.000 0.000 0.000) 0.000 23.706 ( 0.000 0.000 0.000) 0.000 23.706 ( 0.000 0.000 0.000) 0.000 24.194 ( 0.000 0.000 0.000) 0.000 24.194 ( 0.000 0.000 0.000) 0.000 24.525 ( 0.000 0.000 0.000) 0.000 24.686 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 15.469 15.469 0.000) 21.876 0.804 ( 19.824 19.824 0.000) 28.035 1.285 ( 31.077 31.077 0.000) 43.950 1.615 ( 1.477 1.477 0.000) 2.089 1.727 ( 6.383 6.383 0.000) 9.028 2.273 ( 1.328 1.328 0.000) 1.878 2.445 ( -0.932 -0.932 0.000) 1.319 2.458 ( 0.825 0.825 0.000) 1.167 2.496 ( 9.082 9.082 0.000) 12.844 2.536 ( -2.324 -2.324 0.000) 3.286 2.564 ( -1.174 -1.174 0.000) 1.661 2.582 ( -1.217 -1.217 0.000) 1.722 3.037 ( 2.098 2.098 0.000) 2.967 3.492 ( -8.866 -8.866 0.000) 12.538 3.549 ( -1.248 -1.248 0.000) 1.765 3.614 ( -1.810 -1.810 0.000) 2.560 3.623 ( 0.590 0.590 0.000) 0.835 3.747 ( -0.549 -0.549 0.000) 0.776 3.807 ( 0.075 0.075 0.000) 0.106 3.885 ( -2.221 -2.221 0.000) 3.141 3.892 ( -1.896 -1.896 0.000) 2.681 3.927 ( -0.886 -0.886 0.000) 1.252 4.320 ( -1.108 -1.108 0.000) 1.566 4.379 ( 2.178 2.178 0.000) 3.081 4.503 ( 13.597 13.597 0.000) 19.229 4.529 ( -3.048 -3.048 0.000) 4.311 4.814 ( -1.473 -1.473 0.000) 2.083 5.322 ( -6.596 -6.596 0.000) 9.329 5.367 ( 5.747 5.747 0.000) 8.128 5.375 ( 0.110 0.110 0.000) 0.155 5.562 ( -2.794 -2.794 0.000) 3.952 5.873 ( -6.105 -6.105 0.000) 8.634 6.667 ( -2.829 -2.829 0.000) 4.001 6.852 ( 3.833 3.833 0.000) 5.421 6.890 ( 2.648 2.648 0.000) 3.745 7.024 ( 3.383 3.383 0.000) 4.785 7.276 ( 3.276 3.276 0.000) 4.633 7.640 ( -5.432 -5.432 0.000) 7.681 7.998 ( -7.369 -7.369 0.000) 10.422 8.346 ( -1.007 -1.007 0.000) 1.424 10.841 ( -0.022 -0.022 0.000) 0.031 10.864 ( 1.035 1.035 0.000) 1.463 11.184 ( -2.318 -2.318 0.000) 3.279 11.187 ( -0.096 -0.096 0.000) 0.136 11.224 ( 1.050 1.050 0.000) 1.485 11.722 ( -0.433 -0.433 0.000) 0.613 16.288 ( 0.820 0.820 0.000) 1.160 16.313 ( -0.052 -0.052 0.000) 0.073 23.717 ( 0.479 0.479 0.000) 0.678 24.067 ( -5.723 -5.723 0.000) 8.094 24.238 ( 2.067 2.067 0.000) 2.922 24.531 ( 0.027 0.027 0.000) 0.038 24.763 ( 3.704 3.704 0.000) 5.238 25.228 ( 0.821 0.821 0.000) 1.161 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 12.719 12.719 0.000) 17.987 1.562 ( 17.777 17.777 0.000) 25.141 1.692 ( 2.168 2.168 0.000) 3.066 2.023 ( 7.818 7.818 0.000) 11.056 2.296 ( -3.648 -3.648 0.000) 5.159 2.367 ( -0.709 -0.709 0.000) 1.003 2.375 ( -9.680 -9.680 0.000) 13.689 2.403 ( 23.073 23.073 0.000) 32.631 2.431 ( -2.146 -2.146 0.000) 3.035 2.487 ( -0.396 -0.396 0.000) 0.560 2.515 ( -0.186 -0.186 0.000) 0.263 2.924 ( 11.865 11.865 0.000) 16.780 3.157 ( -7.112 -7.112 0.000) 10.057 3.185 ( 5.429 5.429 0.000) 7.678 3.425 ( -6.957 -6.957 0.000) 9.839 3.489 ( -1.464 -1.464 0.000) 2.071 3.657 ( 0.574 0.574 0.000) 0.812 3.723 ( -0.613 -0.613 0.000) 0.868 3.741 ( -4.244 -4.244 0.000) 6.002 3.865 ( -2.602 -2.602 0.000) 3.680 3.882 ( 4.029 4.029 0.000) 5.698 3.885 ( 1.530 1.530 0.000) 2.163 4.268 ( -1.346 -1.346 0.000) 1.904 4.381 ( -3.542 -3.542 0.000) 5.010 4.499 ( 2.386 2.386 0.000) 3.375 4.720 ( -2.412 -2.412 0.000) 3.412 4.980 ( -3.209 -3.209 0.000) 4.538 5.139 ( 10.135 10.135 0.000) 14.333 5.341 ( -7.724 -7.724 0.000) 10.923 5.378 ( 0.013 0.013 0.000) 0.018 5.672 ( 9.015 9.015 0.000) 12.750 5.733 ( -0.308 -0.308 0.000) 0.436 6.570 ( -1.864 -1.864 0.000) 2.636 6.929 ( -1.034 -1.034 0.000) 1.463 7.032 ( 4.538 4.538 0.000) 6.418 7.142 ( 2.510 2.510 0.000) 3.550 7.344 ( -8.925 -8.925 0.000) 12.622 7.431 ( 3.959 3.959 0.000) 5.598 7.651 ( -9.305 -9.305 0.000) 13.160 8.263 ( -2.776 -2.776 0.000) 3.925 10.842 ( 0.121 0.121 0.000) 0.172 10.913 ( 1.246 1.246 0.000) 1.762 11.072 ( -2.917 -2.917 0.000) 4.126 11.180 ( -0.235 -0.235 0.000) 0.333 11.271 ( 1.098 1.098 0.000) 1.553 11.683 ( -1.459 -1.459 0.000) 2.063 16.311 ( -0.053 -0.053 0.000) 0.075 16.328 ( 1.006 1.006 0.000) 1.422 23.737 ( 0.404 0.404 0.000) 0.571 23.799 ( -6.893 -6.893 0.000) 9.748 24.340 ( 2.725 2.725 0.000) 3.854 24.519 ( -0.544 -0.544 0.000) 0.770 24.951 ( 5.148 5.148 0.000) 7.280 25.259 ( 0.569 0.569 0.000) 0.805 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 7.305 7.305 0.000) 10.330 1.762 ( 1.051 1.051 0.000) 1.486 1.956 ( -6.475 -6.475 0.000) 9.157 2.061 ( -5.259 -5.259 0.000) 7.437 2.147 ( 7.023 7.023 0.000) 9.932 2.261 ( -3.152 -3.152 0.000) 4.458 2.367 ( 11.154 11.154 0.000) 15.774 2.444 ( -0.759 -0.759 0.000) 1.073 2.456 ( 1.215 1.215 0.000) 1.718 2.539 ( 0.488 0.488 0.000) 0.690 2.838 ( -10.266 -10.266 0.000) 14.518 2.942 ( 5.240 5.240 0.000) 7.411 3.171 ( -4.109 -4.109 0.000) 5.812 3.381 ( 6.404 6.404 0.000) 9.057 3.439 ( -1.062 -1.062 0.000) 1.503 3.472 ( 7.503 7.503 0.000) 10.611 3.618 ( -1.506 -1.506 0.000) 2.130 3.631 ( -0.458 -0.458 0.000) 0.648 3.703 ( -0.299 -0.299 0.000) 0.423 3.740 ( -2.922 -2.922 0.000) 4.133 4.059 ( 7.294 7.294 0.000) 10.315 4.108 ( 6.591 6.591 0.000) 9.321 4.226 ( -0.596 -0.596 0.000) 0.843 4.291 ( -0.984 -0.984 0.000) 1.392 4.405 ( -5.746 -5.746 0.000) 8.126 4.676 ( -8.943 -8.943 0.000) 12.648 4.736 ( 1.625 1.625 0.000) 2.299 5.018 ( -5.366 -5.366 0.000) 7.588 5.377 ( -0.050 -0.050 0.000) 0.071 5.613 ( 7.738 7.738 0.000) 10.944 5.791 ( 1.802 1.802 0.000) 2.549 6.016 ( 6.561 6.561 0.000) 9.278 6.518 ( -0.744 -0.744 0.000) 1.053 6.854 ( -1.693 -1.693 0.000) 2.394 7.000 ( -6.594 -6.594 0.000) 9.325 7.162 ( 1.425 1.425 0.000) 2.015 7.213 ( 0.936 0.936 0.000) 1.324 7.338 ( -4.879 -4.879 0.000) 6.900 7.553 ( 1.761 1.761 0.000) 2.490 8.166 ( -1.547 -1.547 0.000) 2.188 10.848 ( 0.111 0.111 0.000) 0.157 10.951 ( 0.541 0.541 0.000) 0.765 10.982 ( -1.285 -1.285 0.000) 1.817 11.171 ( -0.147 -0.147 0.000) 0.208 11.302 ( 0.414 0.414 0.000) 0.586 11.626 ( -0.999 -0.999 0.000) 1.413 16.309 ( -0.018 -0.018 0.000) 0.025 16.358 ( 0.442 0.442 0.000) 0.625 23.584 ( -3.132 -3.132 0.000) 4.430 23.747 ( 0.111 0.111 0.000) 0.157 24.427 ( 1.269 1.269 0.000) 1.794 24.499 ( -0.313 -0.313 0.000) 0.442 25.125 ( 2.926 2.926 0.000) 4.138 25.263 ( -0.354 -0.354 0.000) 0.501 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -0.000 14.780 4.247) 15.378 1.744 ( -0.000 2.118 0.488) 2.174 1.910 ( -0.000 9.461 10.515) 14.145 2.117 ( -0.000 5.247 5.954) 7.936 2.281 ( 0.000 -2.631 -1.160) 2.876 2.299 ( 0.000 0.571 -3.945) 3.986 2.378 ( 0.000 -1.606 0.030) 1.606 2.408 ( 0.000 4.116 -5.170) 6.608 2.515 ( 0.000 -3.672 2.235) 4.299 2.551 ( 0.000 1.696 -3.669) 4.042 2.811 ( -0.000 5.232 2.726) 5.900 2.939 ( 0.000 -2.804 0.631) 2.875 3.127 ( -0.000 5.021 1.778) 5.327 3.239 ( -0.000 10.937 14.048) 17.804 3.250 ( 0.000 -7.759 -1.119) 7.840 3.571 ( 0.000 -2.822 1.106) 3.030 3.737 ( -0.000 3.375 1.960) 3.902 3.775 ( -0.000 -2.607 4.638) 5.320 3.884 ( 0.000 -2.115 -2.396) 3.195 3.920 ( 0.000 1.784 -6.014) 6.273 4.017 ( -0.000 2.313 2.653) 3.520 4.027 ( 0.000 5.210 -5.145) 7.322 4.088 ( 0.000 -2.512 -1.430) 2.891 4.165 ( 0.000 -7.914 -2.258) 8.230 4.522 ( -0.000 4.417 -3.554) 5.669 4.522 ( 0.000 -1.262 3.556) 3.773 4.857 ( -0.000 -2.431 3.097) 3.937 4.945 ( 0.000 -8.482 -3.125) 9.040 5.257 ( -0.000 7.771 -1.517) 7.918 5.443 ( 0.000 -7.640 -3.692) 8.485 5.606 ( -0.000 9.224 -5.229) 10.603 5.673 ( -0.000 -10.887 8.861) 14.038 6.814 ( -0.000 -0.559 2.273) 2.341 6.831 ( 0.000 1.132 -1.310) 1.731 7.081 ( -0.000 7.614 -0.155) 7.616 7.226 ( 0.000 -4.225 0.568) 4.263 7.430 ( -0.000 2.582 5.302) 5.897 7.634 ( -0.000 8.232 3.243) 8.848 7.688 ( 0.000 -10.867 -3.981) 11.573 7.875 ( 0.000 -4.506 -8.976) 10.044 10.917 ( -0.000 0.396 1.072) 1.143 10.917 ( -0.000 0.899 0.259) 0.935 11.057 ( 0.000 -0.237 -1.935) 1.950 11.061 ( 0.000 -2.091 -0.580) 2.170 11.354 ( -0.000 3.122 2.278) 3.865 11.475 ( 0.000 -4.048 -3.007) 5.043 16.330 ( -0.000 1.270 -0.507) 1.367 16.335 ( -0.000 -0.703 1.122) 1.324 23.946 ( -0.000 7.688 -4.344) 8.830 24.004 ( -0.000 -6.053 3.889) 7.195 24.293 ( -0.000 -2.961 7.363) 7.936 24.350 ( 0.000 4.992 -7.162) 8.731 24.996 ( -0.000 13.393 -4.718) 14.200 25.184 ( 0.000 -15.756 7.221) 17.332 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 4.953 -6.066 -9.098) 12.005 1.815 ( 5.451 3.291 -1.623) 6.571 2.023 ( -5.056 0.472 -0.434) 5.097 2.077 ( -4.553 3.735 -4.160) 7.210 2.224 ( -2.136 -3.285 1.379) 4.154 2.326 ( 0.457 1.010 -2.448) 2.687 2.392 ( 2.200 -0.814 3.644) 4.333 2.472 ( 5.053 0.832 1.917) 5.468 2.486 ( 0.048 -0.124 -3.519) 3.521 2.615 ( 2.532 3.400 -5.194) 6.704 2.763 ( -4.635 -0.983 -2.272) 5.255 2.845 ( -6.707 7.869 1.313) 10.423 3.152 ( 2.978 -7.489 1.248) 8.156 3.299 ( 2.408 4.461 2.342) 5.584 3.486 ( 1.469 -3.100 -0.427) 3.457 3.563 ( 3.367 4.041 0.215) 5.264 3.632 ( -7.970 -0.774 5.861) 9.923 3.693 ( -3.523 -1.263 0.007) 3.742 3.877 ( 3.846 -7.813 -1.681) 8.869 3.935 ( -1.064 -1.507 -1.576) 2.426 4.005 ( 3.552 2.794 -0.534) 4.551 4.035 ( -2.610 5.251 -2.046) 6.211 4.083 ( 0.261 -1.532 -2.508) 2.951 4.150 ( 0.206 4.935 0.244) 4.945 4.466 ( 1.886 -4.056 5.123) 6.801 4.602 ( -1.215 -5.219 -2.454) 5.894 4.835 ( -2.371 -0.453 1.412) 2.797 4.867 ( 0.912 8.413 2.126) 8.725 5.337 ( 5.920 -7.595 -3.303) 10.180 5.360 ( -3.782 1.444 3.232) 5.180 5.558 ( 5.417 -4.274 5.807) 9.019 5.857 ( 3.067 11.378 -7.767) 14.113 6.789 ( -1.678 -3.092 -0.395) 3.540 6.879 ( 1.164 4.797 -1.330) 5.112 7.073 ( -0.113 -6.550 1.621) 6.749 7.224 ( -1.013 5.726 -0.601) 5.846 7.413 ( -6.171 -7.175 0.344) 9.470 7.499 ( -2.182 3.690 8.654) 9.658 7.775 ( 1.031 -4.239 -7.693) 8.844 7.803 ( -1.738 7.194 -1.481) 7.548 10.910 ( -0.482 -0.703 0.798) 1.167 10.927 ( 0.235 0.027 -0.188) 0.302 11.017 ( 0.107 -1.658 2.798) 3.255 11.066 ( 1.071 -0.524 -0.435) 1.269 11.408 ( 1.621 -4.214 -2.192) 5.019 11.415 ( 0.169 2.484 3.943) 4.663 16.322 ( 0.154 -0.638 0.571) 0.871 16.356 ( -0.013 1.124 -1.050) 1.539 23.764 ( -6.823 -6.590 3.937) 10.270 23.990 ( -7.207 6.656 -4.676) 10.868 24.321 ( 8.264 -5.701 7.469) 12.513 24.532 ( 7.731 2.552 -3.679) 8.934 24.911 ( -0.123 -10.880 1.567) 10.993 25.267 ( -4.067 16.056 -5.908) 17.586 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 5.256 -5.256 -7.330) 10.440 1.761 ( 5.863 -5.863 -11.967) 14.559 2.010 ( 1.674 -1.674 1.090) 2.606 2.137 ( 0.056 -0.056 0.580) 0.585 2.166 ( -2.408 2.408 -0.218) 3.412 2.292 ( 0.544 -0.544 -9.679) 9.710 2.412 ( 3.173 -3.173 5.876) 7.394 2.507 ( -0.385 0.385 -0.168) 0.570 2.556 ( -4.932 4.932 0.374) 6.985 2.669 ( -0.298 0.298 -8.267) 8.278 2.825 ( -0.183 0.183 -8.789) 8.793 2.839 ( -11.994 11.994 3.146) 17.251 3.057 ( 5.685 -5.685 4.574) 9.250 3.366 ( 0.715 -0.715 -3.853) 3.984 3.430 ( 4.962 -4.962 -2.955) 7.614 3.473 ( -1.605 1.605 6.000) 6.415 3.574 ( -0.353 0.353 2.492) 2.541 3.720 ( -2.470 2.470 0.195) 3.499 3.804 ( 3.064 -3.064 -7.570) 8.722 3.940 ( 2.882 -2.882 4.044) 5.741 4.021 ( 0.914 -0.914 -4.407) 4.593 4.120 ( 0.443 -0.443 1.121) 1.284 4.161 ( -2.651 2.651 -4.202) 5.631 4.234 ( -3.836 3.836 3.322) 6.362 4.423 ( 2.791 -2.791 0.082) 3.948 4.450 ( 1.839 -1.839 4.753) 5.418 4.791 ( -2.201 2.201 3.211) 4.472 5.066 ( -5.847 5.847 -1.120) 8.344 5.245 ( -1.693 1.693 5.806) 6.280 5.337 ( 7.313 -7.313 -2.731) 10.697 5.601 ( 5.763 -5.763 5.847) 10.030 6.054 ( -2.998 2.998 -7.279) 8.424 6.680 ( -0.625 0.625 -3.713) 3.816 6.998 ( -0.063 0.063 1.421) 1.424 7.053 ( -1.689 1.689 0.769) 2.509 7.145 ( 3.767 -3.767 -1.948) 5.672 7.309 ( -6.514 6.514 0.904) 9.256 7.514 ( -1.707 1.707 10.937) 11.200 7.722 ( 5.324 -5.324 -7.870) 10.892 7.878 ( -7.693 7.693 -1.183) 10.943 10.892 ( 0.538 -0.538 0.720) 1.047 10.929 ( 0.328 -0.328 -0.645) 0.795 11.004 ( 0.627 -0.627 4.553) 4.638 11.072 ( 1.074 -1.074 0.043) 1.520 11.380 ( 3.209 -3.209 -2.019) 4.967 11.445 ( -1.072 1.072 5.087) 5.308 16.317 ( 0.405 -0.405 0.327) 0.659 16.368 ( -0.543 0.543 -1.257) 1.473 23.610 ( 0.120 -0.120 2.786) 2.791 23.980 ( -7.004 7.004 -4.762) 10.991 24.350 ( 8.495 -8.495 7.829) 14.340 24.678 ( 2.133 -2.133 7.816) 8.378 24.763 ( 5.485 -5.485 -10.446) 13.011 25.400 ( -11.949 11.949 -6.157) 17.985 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -11.915 8.811 12.731) 19.537 1.467 ( -15.905 -0.675 15.235) 22.035 1.897 ( 1.430 2.027 6.995) 7.422 2.042 ( -5.797 3.407 11.114) 12.990 2.209 ( -1.880 -2.705 -3.228) 4.613 2.279 ( -0.546 -1.492 -4.728) 4.988 2.401 ( -5.648 7.347 -1.780) 9.437 2.447 ( 0.492 4.593 1.819) 4.965 2.540 ( 1.340 0.010 2.627) 2.949 2.585 ( -2.592 2.120 4.752) 5.814 2.690 ( -0.239 -1.994 5.044) 5.429 2.852 ( -16.144 4.202 17.126) 23.908 2.949 ( -5.775 5.476 -3.043) 8.521 3.206 ( 10.683 -10.090 -2.699) 14.941 3.479 ( 6.958 2.667 -1.398) 7.582 3.620 ( 0.925 -1.302 0.307) 1.627 3.678 ( -0.532 -0.733 4.196) 4.293 3.699 ( -2.704 -8.390 -4.120) 9.731 3.804 ( 1.060 -2.617 -3.099) 4.192 3.940 ( 0.129 1.180 2.527) 2.792 3.974 ( 0.198 0.421 3.955) 3.982 4.008 ( -0.698 2.845 -1.692) 3.383 4.182 ( 2.203 3.403 -3.009) 5.049 4.319 ( 0.880 0.259 -2.445) 2.611 4.369 ( 1.059 -2.412 0.407) 2.665 4.574 ( -5.158 2.856 -4.835) 7.625 4.861 ( -0.831 0.586 0.840) 1.319 5.072 ( 2.763 -2.785 -0.926) 4.030 5.236 ( 3.107 4.081 -3.679) 6.312 5.426 ( -4.390 -1.279 -4.319) 6.290 5.612 ( 2.519 1.457 -5.221) 5.977 5.934 ( 14.472 -2.359 11.364) 18.551 6.704 ( -2.693 -6.200 1.400) 6.903 6.905 ( 2.293 5.628 2.917) 6.741 7.015 ( -3.673 3.884 -1.549) 5.566 7.131 ( -7.507 -2.556 2.633) 8.356 7.459 ( 5.341 -2.955 1.764) 6.354 7.500 ( -3.571 -0.453 3.101) 4.750 7.798 ( 2.292 -1.217 -13.750) 13.993 7.975 ( 7.879 -3.746 0.593) 8.744 10.889 ( -1.590 0.312 -0.099) 1.624 10.909 ( -0.592 0.318 1.025) 1.226 11.074 ( 0.858 0.380 -2.840) 2.991 11.088 ( 0.562 -0.281 -3.111) 3.174 11.303 ( -2.845 1.269 1.451) 3.437 11.554 ( 2.573 0.315 -5.097) 5.718 16.311 ( -0.950 0.412 -0.018) 1.036 16.347 ( 0.495 -0.100 1.568) 1.648 23.713 ( -5.171 -4.786 -3.377) 7.814 24.025 ( 4.216 -4.805 2.854) 7.000 24.310 ( -7.675 7.547 -6.241) 12.443 24.445 ( -0.206 6.980 7.925) 10.562 24.783 ( -7.669 0.709 -4.741) 9.044 25.467 ( 16.737 -7.164 8.912) 20.270 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -16.224 -16.454) 23.107 0.780 ( 0.000 -20.223 -19.564) 28.137 1.273 ( 0.000 -27.093 -32.731) 42.490 1.718 ( 0.000 -1.180 -10.209) 10.277 1.774 ( 0.000 -6.813 -13.419) 15.050 2.262 ( -0.000 -4.019 2.929) 4.973 2.299 ( -0.000 -6.242 4.739) 7.837 2.389 ( -0.000 -0.105 6.428) 6.429 2.453 ( 0.000 -0.721 -0.361) 0.807 2.591 ( 0.000 0.430 -1.116) 1.196 2.616 ( 0.000 -0.379 -2.399) 2.429 2.623 ( 0.000 -0.962 -3.056) 3.204 2.807 ( -0.000 -10.852 9.444) 14.386 3.542 ( -0.000 4.285 -0.333) 4.298 3.607 ( 0.000 -1.957 0.115) 1.960 3.646 ( -0.000 10.655 -0.013) 10.655 3.671 ( -0.000 2.211 -0.976) 2.417 3.749 ( 0.000 -0.669 -1.836) 1.954 3.870 ( 0.000 3.245 -3.918) 5.087 3.904 ( -0.000 3.771 -2.323) 4.429 3.933 ( 0.000 -1.110 -0.809) 1.373 3.977 ( -0.000 -3.426 2.272) 4.111 4.204 ( -0.000 -3.700 3.251) 4.925 4.339 ( 0.000 -3.880 0.312) 3.892 4.344 ( -0.000 -2.920 2.160) 3.632 4.531 ( -0.000 4.804 0.802) 4.870 4.732 ( 0.000 -8.717 4.467) 9.795 5.186 ( -0.000 -1.286 5.307) 5.461 5.309 ( 0.000 -4.729 -0.060) 4.730 5.423 ( -0.000 5.243 1.082) 5.354 5.894 ( -0.000 8.805 5.116) 10.184 6.132 ( 0.000 31.851 -25.717) 40.937 6.783 ( 0.000 -2.736 -0.165) 2.741 6.789 ( 0.000 0.821 -2.522) 2.652 6.877 ( 0.000 -2.858 -0.012) 2.858 6.971 ( 0.000 -5.679 -1.695) 5.926 7.272 ( 0.000 -3.802 -3.033) 4.863 7.688 ( -0.000 5.260 0.893) 5.336 8.041 ( -0.000 -12.943 24.587) 27.785 8.154 ( 0.000 10.107 -6.699) 12.125 10.854 ( 0.000 -1.240 0.002) 1.240 10.863 ( 0.000 -0.883 -1.134) 1.437 11.149 ( -0.000 1.055 2.735) 2.931 11.177 ( -0.000 0.407 3.746) 3.768 11.226 ( 0.000 -1.458 -0.780) 1.654 11.674 ( -0.000 2.189 3.061) 3.763 16.283 ( 0.000 -0.807 -0.309) 0.864 16.326 ( 0.000 0.131 -1.248) 1.255 23.733 ( 0.000 -4.372 1.985) 4.801 24.022 ( -0.000 -15.755 16.872) 23.084 24.231 ( 0.000 -1.583 -1.352) 2.082 24.235 ( 0.000 0.371 -4.593) 4.608 24.707 ( 0.000 -4.289 2.279) 4.857 25.716 ( 0.000 27.218 -22.770) 35.487 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 20.655 4.131 -7.459) 22.345 1.253 ( 21.183 9.114 -5.011) 23.598 1.758 ( 3.284 0.067 -6.915) 7.655 1.877 ( 10.718 7.990 -5.037) 14.286 2.163 ( 16.691 15.015 -16.474) 27.847 2.313 ( 6.514 -1.573 2.038) 7.004 2.367 ( -1.016 -1.034 4.073) 4.323 2.473 ( 0.990 0.911 -0.726) 1.529 2.504 ( -0.728 -2.966 1.213) 3.286 2.529 ( 1.797 -1.151 -0.285) 2.153 2.593 ( -0.656 -1.981 -4.743) 5.181 2.709 ( 7.516 5.040 -2.106) 9.291 3.026 ( 4.818 5.067 4.953) 8.568 3.267 ( -10.208 -7.711 3.149) 13.175 3.481 ( -5.415 2.964 -0.705) 6.214 3.596 ( -2.610 -4.027 -4.019) 6.260 3.628 ( -3.197 0.180 1.589) 3.574 3.733 ( 1.275 -3.859 -0.832) 4.149 3.820 ( -0.630 0.920 -2.475) 2.714 3.877 ( 0.707 0.058 -4.108) 4.168 3.907 ( 0.134 -4.115 0.454) 4.142 3.998 ( 4.166 -3.724 -1.904) 5.903 4.246 ( -3.107 1.874 2.908) 4.650 4.384 ( -5.947 0.817 2.684) 6.576 4.401 ( 2.611 1.372 3.421) 4.517 4.666 ( 7.111 9.833 5.188) 13.197 4.829 ( 0.796 2.065 -2.673) 3.470 5.117 ( -5.036 -7.155 3.954) 9.601 5.295 ( -3.176 1.917 3.136) 4.858 5.500 ( 8.570 3.274 3.148) 9.699 5.676 ( -10.562 -1.835 -12.170) 16.218 5.705 ( -6.469 -0.418 0.562) 6.507 6.683 ( 2.867 -7.442 -0.815) 8.016 6.860 ( -1.704 5.727 -1.784) 6.236 7.028 ( 5.312 2.657 -0.084) 5.940 7.099 ( 5.981 -0.740 -0.696) 6.066 7.387 ( 2.496 1.844 -3.242) 4.488 7.501 ( -5.084 -5.381 0.601) 7.427 7.848 ( -11.012 -7.374 -2.490) 13.485 8.161 ( -0.709 0.414 13.704) 13.729 10.872 ( 0.053 0.029 -2.630) 2.631 10.891 ( 1.589 0.618 0.070) 1.707 11.107 ( -2.735 -1.640 1.495) 3.522 11.149 ( -1.142 0.626 2.615) 2.921 11.273 ( 1.941 0.688 -1.713) 2.679 11.637 ( -3.515 1.588 3.561) 5.249 16.311 ( 1.300 0.535 0.009) 1.406 16.322 ( -0.194 -0.031 -1.028) 1.047 23.769 ( 6.079 -5.407 2.502) 8.512 23.968 ( -6.415 -6.926 -2.629) 9.799 24.308 ( -0.208 5.930 -5.388) 8.015 24.450 ( 5.706 5.078 7.052) 10.396 24.856 ( 7.844 1.833 2.752) 8.513 25.295 ( -10.714 -1.471 -8.872) 13.988 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 15.665 2.345 -6.007) 16.940 1.842 ( 4.641 1.753 -6.042) 7.818 1.886 ( 13.408 13.314 0.455) 18.901 2.163 ( -6.563 -4.768 0.072) 8.112 2.178 ( 4.123 4.134 0.494) 5.859 2.228 ( -3.522 -7.778 -1.338) 8.642 2.358 ( 0.635 -8.604 -0.220) 8.630 2.402 ( 1.177 1.641 0.084) 2.021 2.510 ( 0.149 -1.249 -0.833) 1.509 2.523 ( -1.567 0.146 -1.789) 2.383 2.819 ( 6.635 6.225 -0.172) 9.100 2.925 ( -4.441 -2.399 8.923) 10.252 3.101 ( 5.611 4.595 -1.357) 7.378 3.294 ( 3.520 5.345 -0.232) 6.404 3.405 ( -1.563 -1.990 -8.336) 8.711 3.508 ( 2.276 2.175 0.430) 3.178 3.562 ( -0.989 0.026 -0.536) 1.126 3.682 ( -1.113 -1.792 0.605) 2.194 3.753 ( 1.949 -4.749 0.050) 5.133 3.863 ( 0.908 -3.678 -1.523) 4.083 3.968 ( 4.979 1.752 -1.228) 5.420 4.051 ( 4.638 3.144 -4.528) 7.204 4.199 ( -3.515 0.962 2.493) 4.415 4.253 ( -5.857 1.823 2.147) 6.499 4.485 ( -2.109 -1.131 1.076) 2.623 4.721 ( -1.679 0.254 -2.934) 3.390 4.829 ( -4.427 -7.861 4.810) 10.224 4.984 ( -3.909 3.872 10.088) 11.491 5.265 ( -1.864 -1.140 -0.638) 2.276 5.610 ( -0.198 2.565 8.955) 9.317 5.615 ( -0.905 9.520 -13.148) 16.258 5.881 ( 8.644 8.970 0.593) 12.471 6.634 ( 6.907 -7.154 -1.612) 10.074 6.872 ( -4.420 0.430 -0.240) 4.447 7.140 ( -5.302 -3.327 -0.684) 6.297 7.169 ( 1.155 0.753 0.671) 1.533 7.200 ( 3.562 -3.175 -2.907) 5.587 7.470 ( -7.800 -7.660 -0.048) 10.933 7.573 ( 5.169 -0.523 -3.074) 6.037 8.102 ( -4.067 0.082 8.584) 9.499 10.871 ( 0.000 -0.153 -2.308) 2.313 10.932 ( 0.890 0.713 0.461) 1.230 11.017 ( -2.340 -1.393 -0.621) 2.794 11.143 ( -1.090 0.914 2.033) 2.482 11.319 ( 1.359 0.418 -2.498) 2.875 11.589 ( -3.819 1.228 3.389) 5.252 16.317 ( -0.161 -0.008 -0.775) 0.792 16.347 ( 1.096 0.391 0.317) 1.206 23.696 ( -5.719 -6.000 -2.320) 8.608 23.776 ( 5.327 -5.265 2.653) 7.946 24.419 ( -1.564 6.211 -7.062) 9.533 24.562 ( 0.839 0.999 -4.380) 4.571 25.046 ( 7.634 0.482 3.909) 8.590 25.173 ( -3.927 1.942 5.494) 7.027 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 3.153 -3.153 -4.180) 6.112 1.905 ( 1.869 -1.869 -7.375) 7.835 1.912 ( -2.177 2.177 -4.597) 5.533 2.140 ( 7.342 -7.342 -5.518) 11.758 2.179 ( 0.809 -0.809 5.747) 5.860 2.256 ( 0.594 -0.594 -3.661) 3.756 2.371 ( -7.483 7.483 2.418) 10.855 2.446 ( -0.541 0.541 1.103) 1.342 2.462 ( 0.657 -0.657 -0.866) 1.270 2.605 ( 2.409 -2.409 4.235) 5.436 2.680 ( 6.791 -6.791 5.432) 11.034 3.009 ( 0.081 -0.081 11.243) 11.243 3.033 ( -0.146 0.146 -4.816) 4.821 3.387 ( -4.216 4.216 -5.786) 8.308 3.395 ( -3.239 3.239 2.545) 5.240 3.563 ( 0.184 -0.184 -3.115) 3.126 3.624 ( 0.318 -0.318 -0.759) 0.882 3.632 ( 0.810 -0.810 2.365) 2.628 3.788 ( 2.129 -2.129 -3.500) 4.617 3.815 ( 7.300 -7.300 -2.152) 10.546 4.155 ( 0.522 -0.522 0.444) 0.861 4.166 ( -3.501 3.501 3.578) 6.108 4.192 ( -4.501 4.501 1.249) 6.487 4.232 ( -0.436 0.436 -0.757) 0.976 4.340 ( 0.230 -0.230 -2.383) 2.405 4.589 ( 5.350 -5.350 3.632) 8.392 4.756 ( -3.662 3.662 -2.621) 5.804 4.936 ( -1.364 1.364 -0.373) 1.965 5.238 ( -0.384 0.384 7.379) 7.399 5.647 ( -2.086 2.086 10.557) 10.961 5.757 ( -8.531 8.531 -11.666) 16.782 6.126 ( -1.125 1.125 -1.299) 2.054 6.646 ( 9.765 -9.765 -2.117) 13.972 6.763 ( 0.281 -0.281 5.250) 5.265 6.993 ( -0.595 0.595 -5.025) 5.095 7.214 ( 0.701 -0.701 1.564) 1.852 7.216 ( 0.763 -0.763 -2.958) 3.149 7.295 ( 0.544 -0.544 -1.093) 1.337 7.634 ( 3.235 -3.235 -2.578) 5.252 8.054 ( -2.580 2.580 7.146) 8.023 10.868 ( 0.087 -0.087 -1.721) 1.725 10.949 ( -0.041 0.041 0.711) 0.713 10.978 ( -0.590 0.590 -1.741) 1.931 11.142 ( -0.974 0.974 1.656) 2.153 11.337 ( 0.444 -0.444 -2.833) 2.901 11.558 ( -2.348 2.348 3.120) 4.556 16.316 ( -0.071 0.071 -0.659) 0.666 16.363 ( 0.342 -0.342 0.428) 0.645 23.569 ( -0.012 0.012 -1.733) 1.733 23.776 ( 4.943 -4.943 2.678) 7.486 24.468 ( -4.302 4.302 -7.927) 9.992 24.574 ( 0.052 -0.052 -6.943) 6.943 25.142 ( -3.260 3.260 8.260) 9.460 25.152 ( 4.797 -4.797 5.136) 8.509 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.000 23.476 1.680) 23.536 1.228 ( -0.000 23.227 11.526) 25.930 1.754 ( -0.000 17.650 10.905) 20.747 1.761 ( -0.000 3.281 4.704) 5.735 2.006 ( -0.000 16.677 18.214) 24.696 2.371 ( -0.000 6.251 -3.848) 7.340 2.383 ( 0.000 -0.623 -4.202) 4.248 2.419 ( 0.000 3.341 -4.583) 5.672 2.487 ( -0.000 3.761 0.108) 3.762 2.563 ( 0.000 -2.506 1.010) 2.702 2.654 ( -0.000 4.943 4.548) 6.717 2.657 ( -0.000 2.566 4.309) 5.015 2.956 ( 0.000 5.737 -5.909) 8.236 3.390 ( 0.000 -13.814 -0.240) 13.816 3.425 ( 0.000 -6.344 -1.094) 6.438 3.597 ( 0.000 -5.205 1.772) 5.498 3.649 ( -0.000 1.785 0.572) 1.874 3.762 ( -0.000 -5.776 4.375) 7.246 3.823 ( -0.000 6.981 2.000) 7.261 3.875 ( -0.000 -1.378 5.772) 5.934 3.972 ( -0.000 2.942 -1.686) 3.391 4.057 ( 0.000 4.296 -4.352) 6.115 4.205 ( 0.000 -2.328 -5.246) 5.740 4.371 ( 0.000 -6.016 -2.195) 6.404 4.440 ( -0.000 1.081 2.010) 2.282 4.469 ( -0.000 7.296 -2.450) 7.697 4.826 ( -0.000 0.580 2.200) 2.275 5.229 ( 0.000 3.170 -7.024) 7.706 5.239 ( 0.000 -11.653 -2.434) 11.905 5.465 ( -0.000 9.305 -1.494) 9.425 5.703 ( 0.000 -9.503 -3.979) 10.302 5.707 ( -0.000 -13.800 15.754) 20.943 6.780 ( -0.000 -0.210 1.830) 1.842 6.820 ( -0.000 1.357 -0.288) 1.387 6.957 ( -0.000 5.138 -0.039) 5.138 7.118 ( -0.000 7.811 1.469) 7.948 7.368 ( -0.000 4.333 3.443) 5.535 7.558 ( 0.000 -5.961 -0.761) 6.009 7.929 ( 0.000 -11.809 2.922) 12.165 8.154 ( 0.000 0.318 -15.910) 15.913 10.872 ( -0.000 0.163 2.616) 2.621 10.885 ( -0.000 1.715 0.070) 1.717 11.121 ( 0.000 -1.773 -2.027) 2.693 11.144 ( 0.000 -2.478 -2.566) 3.567 11.266 ( -0.000 2.186 1.559) 2.685 11.612 ( 0.000 -3.993 -2.494) 4.708 16.306 ( -0.000 1.436 0.038) 1.436 16.322 ( -0.000 -0.225 1.030) 1.054 23.856 ( -0.000 7.635 -2.602) 8.066 24.062 ( 0.000 -4.972 1.212) 5.118 24.217 ( -0.000 -1.542 4.988) 5.220 24.378 ( 0.000 7.560 -10.873) 13.243 24.839 ( -0.000 9.037 -2.526) 9.384 25.309 ( -0.000 -15.087 14.620) 21.009 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 1.704 19.957 1.619) 20.094 1.647 ( 4.593 17.066 3.695) 18.055 1.844 ( -0.061 4.963 0.176) 4.966 2.072 ( 4.390 9.227 2.149) 10.442 2.274 ( -3.717 -2.651 -4.359) 6.313 2.360 ( 2.661 1.732 1.206) 3.397 2.366 ( -5.066 -3.995 -0.324) 6.460 2.466 ( 0.599 -0.599 -0.481) 0.974 2.530 ( -2.516 1.567 -0.294) 2.979 2.574 ( -3.837 3.019 1.612) 5.141 2.689 ( 2.949 8.794 5.466) 10.766 2.879 ( 4.716 3.481 1.888) 6.158 3.057 ( -0.839 1.837 -1.380) 2.446 3.202 ( 3.822 4.468 0.188) 5.883 3.384 ( 6.096 -4.348 -1.830) 7.708 3.524 ( -0.708 -2.366 5.614) 6.133 3.570 ( -4.290 -2.400 1.976) 5.298 3.685 ( -0.291 -3.122 5.434) 6.274 3.892 ( 0.830 1.164 0.695) 1.590 3.921 ( -7.116 5.876 -2.497) 9.560 3.959 ( -2.952 6.299 0.270) 6.961 4.077 ( -4.333 2.645 -0.389) 5.091 4.167 ( 1.993 -4.661 -2.251) 5.547 4.214 ( 1.665 -7.208 -1.671) 7.584 4.463 ( 1.727 0.392 -1.699) 2.454 4.738 ( -0.606 -1.643 3.451) 3.870 4.804 ( 11.692 -1.029 -6.289) 13.316 4.948 ( -3.178 -10.233 -1.469) 10.816 5.292 ( -1.402 1.769 -1.020) 2.477 5.512 ( 1.103 -5.145 8.996) 10.422 5.554 ( 2.893 -5.818 -4.183) 7.727 5.737 ( 4.814 10.966 -3.061) 12.361 6.770 ( -5.374 5.563 0.496) 7.751 6.826 ( 2.498 -1.539 1.055) 3.118 7.118 ( 2.643 4.733 -0.498) 5.444 7.199 ( -1.953 -1.396 0.051) 2.401 7.290 ( -3.645 -2.977 4.388) 6.435 7.586 ( -2.553 7.542 0.352) 7.970 7.633 ( -5.505 -8.995 1.125) 10.605 8.097 ( 0.258 -5.486 -10.183) 11.570 10.874 ( -0.085 0.111 2.776) 2.779 10.920 ( 0.429 1.101 -0.191) 1.197 11.049 ( -1.673 -3.097 -0.336) 3.536 11.117 ( 1.661 -2.027 -1.739) 3.145 11.312 ( 0.241 1.976 2.319) 3.056 11.548 ( 2.366 -5.130 -2.395) 6.136 16.317 ( 0.016 -0.232 0.735) 0.771 16.340 ( 0.240 1.565 -0.308) 1.613 23.833 ( -7.332 -6.821 2.777) 10.392 23.919 ( -8.061 8.369 -3.564) 12.154 24.275 ( 7.653 -3.180 6.047) 10.258 24.521 ( 3.098 1.776 -1.129) 3.745 25.047 ( -0.462 7.606 -1.411) 7.750 25.117 ( 3.201 -3.712 -0.792) 4.965 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -3.211 6.006 2.439) 7.234 1.890 ( 0.694 -1.489 2.424) 2.928 1.953 ( -1.672 0.735 -1.004) 2.084 2.138 ( 6.543 3.737 -0.781) 7.575 2.199 ( -2.356 1.515 -4.628) 5.410 2.276 ( 0.136 2.277 3.458) 4.143 2.384 ( -7.501 1.103 1.049) 7.653 2.443 ( -3.305 3.580 0.313) 4.882 2.502 ( -2.723 0.232 1.354) 3.050 2.597 ( 0.252 9.346 -3.116) 9.855 2.830 ( -2.942 -1.167 -8.802) 9.354 2.933 ( 5.638 2.248 -3.595) 7.055 3.092 ( -3.080 -4.577 1.763) 5.792 3.301 ( 3.805 -0.555 2.724) 4.712 3.380 ( -2.716 -2.068 4.278) 5.473 3.499 ( 5.869 -2.593 4.216) 7.677 3.578 ( 2.140 -5.832 5.237) 8.125 3.655 ( -1.428 4.992 -0.315) 5.202 3.917 ( -6.498 10.719 -2.360) 12.755 3.956 ( -6.124 7.388 -3.996) 10.395 4.034 ( 4.621 -1.213 -1.206) 4.927 4.117 ( 4.603 2.054 1.309) 5.208 4.130 ( 2.469 -2.276 -1.905) 3.861 4.189 ( 1.065 1.562 0.099) 1.893 4.394 ( -2.335 -5.979 0.636) 6.450 4.634 ( 4.060 -8.083 -0.915) 9.092 4.743 ( -3.396 -3.505 1.745) 5.183 4.943 ( -1.220 2.018 -3.032) 3.841 5.235 ( -0.987 -1.511 -2.326) 2.944 5.555 ( 7.502 -4.904 -1.246) 9.049 5.566 ( 7.933 -4.317 5.471) 10.560 6.050 ( 4.794 7.508 -2.893) 9.366 6.785 ( -2.393 -1.940 -2.392) 3.901 6.840 ( -5.756 10.468 0.417) 11.953 7.006 ( -1.677 -4.795 3.501) 6.170 7.223 ( -0.318 3.087 -0.890) 3.228 7.254 ( -3.293 -1.907 3.803) 5.380 7.340 ( -3.795 -2.644 2.124) 5.090 7.716 ( -4.830 8.574 0.333) 9.846 7.997 ( 2.867 -6.226 -7.209) 9.947 10.872 ( -0.242 0.056 1.871) 1.888 10.942 ( 0.592 0.128 -0.475) 0.770 10.973 ( -0.176 -2.024 1.455) 2.499 11.113 ( 1.882 -1.962 -0.954) 2.881 11.345 ( -0.327 1.239 2.857) 3.131 11.502 ( 3.163 -4.687 -2.235) 6.080 16.314 ( 0.074 -0.156 0.515) 0.543 16.369 ( -0.219 1.030 -0.528) 1.178 23.604 ( -3.503 -3.390 1.895) 5.230 23.912 ( -8.347 7.922 -3.716) 12.093 24.345 ( 7.682 -5.649 7.231) 11.967 24.566 ( 0.921 -0.382 5.516) 5.605 25.051 ( 5.544 -5.623 -6.698) 10.354 25.261 ( -5.581 11.038 -4.259) 13.082 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -11.429 11.429 17.228) 23.622 0.856 ( -15.772 15.772 9.931) 24.416 1.558 ( -21.235 21.235 22.432) 37.484 1.719 ( -0.744 0.744 10.334) 10.387 1.856 ( -8.613 8.613 14.570) 18.991 2.243 ( -1.018 1.018 -3.116) 3.433 2.384 ( 0.485 -0.485 -5.633) 5.675 2.412 ( -7.156 7.156 -5.887) 11.708 2.461 ( -0.716 0.716 0.261) 1.045 2.546 ( 2.136 -2.136 1.378) 3.320 2.607 ( 0.470 -0.470 3.649) 3.709 2.636 ( -1.027 1.027 3.452) 3.745 2.913 ( -6.628 6.628 -8.228) 12.472 3.479 ( 9.527 -9.527 -2.044) 13.627 3.571 ( 1.386 -1.386 2.238) 2.975 3.602 ( 0.207 -0.207 0.262) 0.393 3.677 ( 2.273 -2.273 2.832) 4.284 3.719 ( 1.079 -1.079 -2.664) 3.070 3.879 ( 1.022 -1.022 6.163) 6.330 3.891 ( 2.235 -2.235 -1.681) 3.580 3.920 ( 0.833 -0.833 3.156) 3.369 3.933 ( -0.279 0.279 2.562) 2.592 4.283 ( -4.711 4.711 -7.551) 10.070 4.296 ( 0.851 -0.851 -2.680) 2.938 4.485 ( -9.523 9.523 -1.357) 13.536 4.515 ( 3.228 -3.228 -1.428) 4.783 4.772 ( -3.734 3.734 -2.101) 5.683 5.171 ( 1.414 -1.414 -5.546) 5.896 5.359 ( -4.844 4.844 -0.772) 6.894 5.381 ( 3.766 -3.766 -1.123) 5.443 5.825 ( 5.962 -5.962 -5.032) 9.819 5.950 ( 14.489 -14.489 23.010) 30.811 6.672 ( 2.651 -2.651 0.619) 3.799 6.872 ( -3.678 3.678 2.157) 5.631 6.904 ( -2.735 2.735 1.317) 4.085 7.019 ( -3.063 3.063 -0.336) 4.345 7.306 ( -3.333 3.333 3.108) 5.647 7.633 ( 5.374 -5.374 -0.832) 7.645 8.050 ( 8.318 -8.318 2.955) 12.130 8.122 ( -4.126 4.126 -17.637) 18.577 10.863 ( -1.013 1.013 -0.083) 1.435 10.870 ( -0.292 0.292 1.941) 1.984 11.155 ( 1.685 -1.685 -2.766) 3.651 11.159 ( 0.053 -0.053 -2.879) 2.880 11.239 ( -1.309 1.309 1.042) 2.124 11.679 ( 0.539 -0.539 -4.071) 4.142 16.290 ( -0.741 0.741 0.217) 1.070 16.325 ( 0.096 -0.096 1.201) 1.209 23.698 ( -0.422 0.422 -1.903) 1.995 24.073 ( 2.903 -2.903 -1.032) 4.233 24.287 ( -2.344 2.344 5.061) 6.050 24.288 ( -9.282 9.282 -11.843) 17.680 24.743 ( -3.645 3.645 -2.495) 5.727 25.539 ( 13.265 -13.265 19.263) 26.888 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.000 -12.809 -14.981) 19.711 1.500 ( 0.000 -16.639 -16.676) 23.557 1.879 ( 0.000 2.183 -7.121) 7.448 1.988 ( 0.000 -6.902 -12.902) 14.632 2.273 ( 0.000 -4.395 -5.467) 7.015 2.284 ( -0.000 -3.766 4.312) 5.725 2.299 ( -0.000 -3.455 4.607) 5.759 2.380 ( 0.000 -1.651 -2.328) 2.854 2.509 ( 0.000 -2.946 -1.541) 3.325 2.587 ( -0.000 3.010 -1.467) 3.349 2.735 ( 0.000 -3.006 -3.718) 4.781 2.812 ( 0.000 -15.150 -15.486) 21.664 2.870 ( 0.000 -7.440 2.564) 7.869 3.376 ( -0.000 13.345 0.946) 13.379 3.407 ( -0.000 7.775 1.035) 7.844 3.626 ( -0.000 1.818 -1.088) 2.119 3.680 ( 0.000 -1.637 -2.067) 2.637 3.824 ( -0.000 2.207 0.217) 2.217 3.830 ( 0.000 -5.404 1.248) 5.546 3.923 ( -0.000 1.686 2.201) 2.772 3.951 ( -0.000 -2.006 6.425) 6.731 3.981 ( 0.000 -2.153 -3.296) 3.937 4.127 ( -0.000 2.245 2.081) 3.061 4.321 ( -0.000 5.083 2.960) 5.882 4.447 ( 0.000 -2.436 -1.037) 2.648 4.486 ( 0.000 -3.095 -2.490) 3.973 4.851 ( 0.000 -4.573 -1.087) 4.701 5.121 ( -0.000 -4.507 5.296) 6.954 5.178 ( -0.000 12.333 4.049) 12.981 5.433 ( 0.000 -5.750 1.695) 5.994 5.611 ( -0.000 7.359 5.444) 9.154 5.960 ( -0.000 18.273 -11.083) 21.371 6.811 ( -0.000 -0.980 0.643) 1.173 6.828 ( 0.000 0.854 -3.193) 3.305 6.952 ( 0.000 -5.245 0.570) 5.276 7.159 ( 0.000 -7.357 -2.935) 7.921 7.459 ( 0.000 -4.601 -6.277) 7.783 7.537 ( -0.000 5.131 1.483) 5.342 7.794 ( -0.000 -2.631 18.174) 18.363 8.027 ( -0.000 12.285 -4.143) 12.965 10.889 ( 0.000 -1.797 -0.293) 1.821 10.903 ( 0.000 -1.069 -0.580) 1.216 11.066 ( -0.000 0.635 3.790) 3.842 11.093 ( -0.000 0.923 2.942) 3.083 11.290 ( 0.000 -3.189 -0.974) 3.334 11.548 ( -0.000 3.118 4.268) 5.285 16.307 ( 0.000 -1.027 -0.072) 1.029 16.347 ( 0.000 0.571 -1.637) 1.734 23.796 ( 0.000 -6.833 3.612) 7.729 24.036 ( -0.000 -5.775 5.087) 7.696 24.273 ( 0.000 -0.146 -0.627) 0.644 24.334 ( 0.000 1.147 -7.097) 7.189 24.777 ( 0.000 -8.635 3.851) 9.455 25.544 ( -0.000 20.271 -10.353) 22.762 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 6.595 -6.595 -22.272) 24.146 1.198 ( 6.382 -6.382 -21.446) 23.267 1.929 ( -1.435 1.435 -9.139) 9.361 1.937 ( 5.194 -5.194 -18.045) 19.482 2.168 ( 0.624 -0.624 4.692) 4.775 2.231 ( 9.978 -9.978 -14.052) 19.914 2.271 ( 1.252 -1.252 4.555) 4.887 2.365 ( 9.698 -9.698 -9.951) 16.944 2.467 ( 0.761 -0.761 -0.434) 1.161 2.591 ( -1.268 1.268 -3.333) 3.785 2.684 ( 0.278 -0.278 -4.754) 4.770 2.699 ( 1.724 -1.724 -4.283) 4.928 2.810 ( 6.979 -6.979 3.164) 10.365 3.437 ( -10.002 10.002 2.288) 14.329 3.616 ( -0.618 0.618 -0.843) 1.214 3.620 ( -1.999 1.999 -1.798) 3.351 3.653 ( -1.032 1.032 3.979) 4.238 3.691 ( -2.757 2.757 1.096) 4.050 3.843 ( -2.092 2.092 2.578) 3.924 3.942 ( 2.599 -2.599 5.060) 6.254 3.951 ( -0.358 0.358 -2.115) 2.175 3.996 ( 1.714 -1.714 -3.383) 4.162 4.222 ( 0.077 -0.077 5.091) 5.092 4.240 ( 0.749 -0.749 -3.910) 4.050 4.465 ( 4.273 -4.273 -0.400) 6.055 4.482 ( -3.636 3.636 1.945) 5.498 4.767 ( 6.868 -6.868 -2.021) 9.921 5.077 ( -0.330 0.330 5.845) 5.863 5.344 ( 2.370 -2.370 0.753) 3.435 5.356 ( -4.300 4.300 1.339) 6.227 5.701 ( -5.378 5.378 7.773) 10.875 6.246 ( -14.906 14.906 -9.691) 23.202 6.689 ( -2.112 2.112 -1.228) 3.229 6.925 ( 3.121 -3.121 -0.337) 4.426 6.928 ( 3.270 -3.270 -3.739) 5.947 7.024 ( 1.915 -1.915 -1.394) 3.046 7.387 ( 3.680 -3.680 -5.526) 7.591 7.609 ( -5.233 5.233 1.769) 7.610 7.724 ( 7.373 -7.373 20.317) 22.836 8.176 ( -9.668 9.668 -6.374) 15.085 10.861 ( 0.957 -0.957 0.109) 1.358 10.891 ( 1.231 -1.231 -0.390) 1.784 11.086 ( 0.044 -0.044 4.891) 4.892 11.091 ( -0.129 0.129 3.921) 3.925 11.253 ( 1.946 -1.946 -0.467) 2.792 11.589 ( -0.946 0.946 5.422) 5.585 16.296 ( 0.522 -0.522 -0.368) 0.825 16.354 ( -0.247 0.247 -1.870) 1.903 23.654 ( 0.290 -0.290 2.714) 2.744 23.971 ( 9.778 -9.778 7.434) 15.700 24.249 ( -2.670 2.670 -3.973) 5.481 24.411 ( 3.080 -3.080 -7.892) 9.014 24.678 ( 3.034 -3.034 4.327) 6.093 25.797 ( -14.743 14.743 -9.466) 22.898 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 14.439 7.638 -3.444) 16.694 1.761 ( 9.487 0.749 -5.398) 10.940 1.878 ( 1.833 0.571 -5.704) 6.019 2.157 ( -0.479 0.228 1.092) 1.214 2.182 ( 2.278 -2.680 -1.596) 3.862 2.320 ( 0.699 -1.346 2.949) 3.316 2.413 ( -1.833 2.847 -3.353) 4.765 2.470 ( 2.106 2.343 2.526) 4.038 2.499 ( -1.548 -0.769 -0.320) 1.758 2.585 ( -1.670 1.746 1.539) 2.865 2.726 ( 4.050 -4.390 -1.168) 6.086 2.872 ( -8.791 -6.242 1.877) 10.944 3.184 ( 6.413 3.810 1.124) 7.544 3.207 ( 10.449 2.296 -12.211) 16.235 3.380 ( -0.140 6.786 -2.369) 7.189 3.590 ( -2.341 1.534 -1.130) 3.018 3.655 ( -1.751 -5.911 -4.844) 7.840 3.725 ( -0.291 -5.659 2.792) 6.317 3.849 ( 5.048 -5.156 1.608) 7.393 3.935 ( 0.521 1.582 -3.708) 4.065 3.991 ( 1.256 1.287 -1.458) 2.315 4.030 ( 0.263 -0.839 4.268) 4.358 4.105 ( -4.353 1.837 3.832) 6.083 4.178 ( -6.739 1.005 2.031) 7.110 4.474 ( 4.918 0.525 -3.042) 5.807 4.647 ( 1.230 4.710 7.469) 8.915 4.821 ( -3.063 -2.842 -2.669) 4.958 4.915 ( -8.166 -2.388 2.300) 8.814 5.294 ( 4.806 2.775 -1.199) 5.678 5.448 ( -3.034 -0.295 5.792) 6.546 5.660 ( 7.518 5.964 5.004) 10.823 5.695 ( -9.421 3.033 -9.499) 13.718 6.780 ( 4.707 -4.008 -0.562) 6.208 6.851 ( -2.976 2.350 -1.560) 4.100 7.101 ( 5.340 1.606 1.299) 5.725 7.209 ( -4.324 -1.569 -0.832) 4.674 7.376 ( 3.795 -5.203 -3.994) 7.578 7.602 ( -3.263 -4.484 -0.123) 5.547 7.658 ( -0.645 -1.080 -2.423) 2.730 7.887 ( -3.844 1.059 10.158) 10.913 10.915 ( 0.278 -0.167 -1.072) 1.120 10.917 ( 0.789 -0.001 -0.056) 0.791 11.051 ( -1.530 -0.330 -0.606) 1.678 11.075 ( -0.534 0.911 2.728) 2.925 11.361 ( 2.857 0.675 -2.729) 4.008 11.489 ( -3.792 1.122 3.819) 5.498 16.332 ( 1.120 0.213 0.480) 1.238 16.335 ( -0.600 0.049 -1.068) 1.226 23.843 ( 7.408 -7.487 4.389) 11.410 23.903 ( -7.018 -7.632 -4.484) 11.296 24.409 ( -2.245 8.741 -7.233) 11.565 24.457 ( 4.688 8.168 5.293) 10.803 24.982 ( 12.175 -1.363 4.850) 13.176 25.159 ( -13.883 -2.433 -5.007) 14.958 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -8.504 4.930 3.782) 10.532 1.896 ( -3.842 3.865 1.189) 5.578 1.982 ( 4.222 -1.324 -3.992) 5.959 2.073 ( 5.525 7.615 5.579) 10.938 2.164 ( -2.731 -3.197 -2.563) 4.925 2.339 ( 1.685 0.562 1.753) 2.496 2.411 ( 0.843 -6.074 0.588) 6.160 2.441 ( 1.450 0.248 -3.375) 3.681 2.530 ( -1.214 -1.845 -2.305) 3.192 2.586 ( 10.014 -2.340 -2.589) 10.605 2.668 ( -1.047 -3.241 7.076) 7.853 2.793 ( 3.276 -0.559 8.982) 9.577 3.183 ( -5.926 -1.055 -5.539) 8.180 3.334 ( 2.331 1.388 -0.866) 2.848 3.485 ( -1.906 -3.697 -5.423) 6.834 3.549 ( -3.445 3.608 1.140) 5.117 3.610 ( -2.736 -1.374 1.495) 3.407 3.641 ( 4.966 -0.508 0.499) 5.017 3.844 ( -3.036 -3.541 5.593) 7.283 3.955 ( 11.344 -1.042 -2.515) 11.666 4.013 ( -3.353 4.980 -1.861) 6.286 4.091 ( -4.131 1.347 2.442) 4.984 4.124 ( 1.630 4.028 1.962) 4.767 4.167 ( 3.721 1.720 0.085) 4.100 4.467 ( -2.510 -2.688 -7.272) 8.149 4.577 ( -6.789 -1.006 5.459) 8.770 4.774 ( -1.680 -1.994 -1.712) 3.119 4.906 ( 7.895 2.278 0.661) 8.243 5.270 ( -2.610 -4.419 -5.471) 7.501 5.430 ( -1.704 2.277 7.186) 7.728 5.727 ( -6.240 10.781 -7.491) 14.536 5.970 ( 5.618 8.079 5.905) 11.476 6.730 ( -5.530 -4.193 3.147) 7.621 6.859 ( 10.330 -4.383 -1.126) 11.278 7.074 ( -3.280 0.189 -3.559) 4.843 7.198 ( 3.956 -1.434 1.691) 4.535 7.287 ( -7.848 -4.845 0.117) 9.224 7.423 ( 6.852 -5.072 -4.942) 9.854 7.753 ( 4.684 -1.502 -4.808) 6.878 7.830 ( -4.858 2.780 9.882) 11.357 10.903 ( -0.476 -0.195 -1.253) 1.355 10.930 ( 0.210 0.115 0.839) 0.873 11.021 ( -1.088 0.323 -3.585) 3.760 11.086 ( -0.417 0.839 1.970) 2.181 11.416 ( 1.714 -0.101 -4.615) 4.923 11.446 ( -3.319 2.016 3.533) 5.250 16.326 ( -0.482 0.229 -0.710) 0.888 16.355 ( 0.765 -0.103 0.939) 1.215 23.652 ( -3.865 -3.931 -3.198) 6.374 23.834 ( 6.980 -7.373 4.443) 11.082 24.502 ( -6.148 8.823 -8.678) 13.818 24.673 ( 1.762 5.789 -3.294) 6.889 24.912 ( -8.433 0.374 5.596) 10.128 25.159 ( 11.666 -6.406 5.935) 14.573 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.000 27.875 0.000) 27.875 0.569 ( -0.000 28.139 0.000) 28.139 0.851 ( -0.000 41.615 0.000) 41.615 1.618 ( -0.000 3.333 0.000) 3.333 1.645 ( -0.000 5.918 0.000) 5.918 2.291 ( -0.000 4.391 0.000) 4.391 2.363 ( -0.000 6.390 0.000) 6.390 2.448 ( -0.000 0.654 0.000) 0.654 2.453 ( 0.000 -0.438 -0.000) 0.438 2.582 ( 0.000 -0.750 -0.000) 0.750 2.587 ( 0.000 -0.120 -0.000) 0.120 2.587 ( -0.000 0.332 0.000) 0.332 3.002 ( -0.000 0.539 0.000) 0.539 3.535 ( 0.000 -4.406 -0.000) 4.406 3.607 ( 0.000 -9.587 -0.000) 9.587 3.630 ( 0.000 -0.070 -0.000) 0.070 3.650 ( -0.000 4.672 0.000) 4.672 3.719 ( 0.000 -3.982 -0.000) 3.982 3.819 ( -0.000 1.054 0.000) 1.054 3.876 ( 0.000 -8.445 -0.000) 8.445 3.932 ( -0.000 1.515 0.000) 1.515 4.001 ( -0.000 4.148 0.000) 4.148 4.298 ( -0.000 11.404 0.000) 11.404 4.323 ( 0.000 -2.108 -0.000) 2.108 4.364 ( -0.000 1.996 0.000) 1.996 4.539 ( 0.000 -5.120 -0.000) 5.120 4.828 ( 0.000 -1.045 -0.000) 1.045 5.309 ( -0.000 6.036 0.000) 6.036 5.374 ( -0.000 0.189 0.000) 0.189 5.434 ( 0.000 -5.499 -0.000) 5.499 5.546 ( 0.000 -3.854 -0.000) 3.854 5.943 ( 0.000 -9.156 -0.000) 9.156 6.766 ( 0.000 -0.254 -0.000) 0.254 6.781 ( -0.000 3.175 0.000) 3.175 6.876 ( -0.000 2.908 0.000) 2.908 6.956 ( -0.000 5.641 0.000) 5.641 7.243 ( -0.000 3.675 0.000) 3.675 7.696 ( 0.000 -5.325 -0.000) 5.325 8.081 ( 0.000 -7.700 -0.000) 7.700 8.361 ( -0.000 0.041 0.000) 0.041 10.840 ( 0.000 -0.153 -0.000) 0.153 10.854 ( -0.000 1.202 0.000) 1.202 11.175 ( 0.000 -1.275 -0.000) 1.275 11.213 ( -0.000 1.190 0.000) 1.190 11.219 ( 0.000 -1.503 -0.000) 1.503 11.704 ( 0.000 -2.381 -0.000) 2.381 16.280 ( -0.000 0.907 0.000) 0.907 16.314 ( 0.000 -0.058 -0.000) 0.058 23.753 ( -0.000 4.589 0.000) 4.589 24.152 ( 0.000 -4.035 -0.000) 4.035 24.190 ( 0.000 -0.526 -0.000) 0.526 24.531 ( -0.000 0.444 0.000) 0.444 24.729 ( -0.000 4.373 0.000) 4.373 25.185 ( 0.000 -2.382 -0.000) 2.382 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.643 24.123 -0.000) 24.132 1.239 ( 13.100 22.112 -0.000) 25.701 1.687 ( -1.353 5.810 -0.000) 5.966 1.883 ( 5.984 9.028 -0.000) 10.831 1.913 ( 22.796 29.445 -0.000) 37.238 2.349 ( -2.563 6.068 -0.000) 6.588 2.415 ( -1.945 -2.000 0.000) 2.789 2.460 ( 0.127 -2.131 0.000) 2.135 2.511 ( -5.676 -0.003 0.000) 5.676 2.524 ( -2.336 -2.592 0.000) 3.490 2.555 ( -3.375 -0.484 0.000) 3.410 2.693 ( 10.767 9.852 -0.000) 14.594 3.088 ( 4.345 3.515 -0.000) 5.589 3.297 ( -6.666 -10.047 0.000) 12.058 3.472 ( 2.683 -3.825 -0.000) 4.672 3.552 ( -4.887 -4.560 0.000) 6.684 3.677 ( 3.702 -5.266 -0.000) 6.437 3.685 ( -3.271 -0.766 0.000) 3.359 3.789 ( 0.368 2.112 -0.000) 2.144 3.832 ( 1.587 1.699 -0.000) 2.324 3.922 ( -6.581 0.552 0.000) 6.604 3.980 ( -6.400 5.417 0.000) 8.385 4.273 ( 0.630 -3.450 0.000) 3.507 4.405 ( 0.671 -8.504 0.000) 8.530 4.442 ( 2.377 3.423 -0.000) 4.167 4.752 ( 17.703 10.369 -0.000) 20.516 4.769 ( -2.045 -3.027 0.000) 3.653 5.178 ( -6.781 -8.547 0.000) 10.911 5.379 ( -0.077 0.299 -0.000) 0.308 5.444 ( -2.298 -7.566 0.000) 7.907 5.530 ( 4.988 10.366 -0.000) 11.503 5.738 ( -0.315 -6.930 0.000) 6.937 6.675 ( -7.809 2.892 0.000) 8.327 6.843 ( 5.682 -1.522 -0.000) 5.882 7.024 ( 1.225 6.296 -0.000) 6.414 7.095 ( 0.808 4.907 -0.000) 4.973 7.357 ( 2.105 2.767 -0.000) 3.477 7.507 ( -5.600 -5.516 0.000) 7.860 7.821 ( -7.009 -9.871 0.000) 12.106 8.306 ( -1.664 -3.492 0.000) 3.868 10.840 ( 0.163 -0.005 -0.000) 0.163 10.892 ( 0.734 1.613 -0.000) 1.772 11.124 ( -1.973 -3.321 0.000) 3.863 11.175 ( 0.438 -1.352 0.000) 1.421 11.252 ( 0.694 1.662 -0.000) 1.801 11.672 ( 2.294 -4.119 -0.000) 4.715 16.311 ( 0.580 1.432 -0.000) 1.545 16.312 ( -0.034 -0.080 0.000) 0.087 23.795 ( -5.744 6.581 0.000) 8.735 23.942 ( -7.140 -6.692 0.000) 9.785 24.255 ( 5.412 -0.538 -0.000) 5.439 24.530 ( -0.493 -0.129 0.000) 0.510 24.879 ( 2.032 7.964 -0.000) 8.220 25.197 ( 5.357 -3.331 -0.000) 6.308 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 2.326 16.977 -0.000) 17.136 1.776 ( -1.600 6.392 -0.000) 6.589 1.891 ( 12.778 12.594 -0.000) 17.942 2.157 ( -9.151 -10.022 0.000) 13.571 2.184 ( 6.856 7.521 -0.000) 10.177 2.224 ( -9.109 -2.162 0.000) 9.363 2.354 ( -6.020 -0.941 0.000) 6.093 2.418 ( 2.247 0.953 -0.000) 2.441 2.483 ( -2.901 -0.107 0.000) 2.903 2.527 ( 0.641 1.650 -0.000) 1.770 2.774 ( 11.381 12.238 -0.000) 16.712 3.024 ( -7.188 -5.741 0.000) 9.199 3.133 ( 14.583 6.310 -0.000) 15.890 3.293 ( 6.969 5.172 -0.000) 8.679 3.298 ( -8.105 -5.277 0.000) 9.672 3.507 ( -0.873 4.622 -0.000) 4.703 3.584 ( 0.525 -4.192 0.000) 4.225 3.645 ( 5.437 -6.821 -0.000) 8.723 3.759 ( -8.282 3.483 0.000) 8.985 3.866 ( -6.459 5.095 0.000) 8.227 3.973 ( -0.646 5.269 -0.000) 5.308 3.984 ( 5.720 5.554 -0.000) 7.973 4.220 ( 1.184 -3.369 0.000) 3.571 4.275 ( 1.989 -6.258 0.000) 6.567 4.494 ( -2.310 -3.162 0.000) 3.915 4.691 ( 1.812 -0.743 -0.000) 1.959 4.859 ( -7.405 -6.733 0.000) 10.009 5.131 ( -4.314 -10.207 0.000) 11.081 5.336 ( 15.845 4.543 -0.000) 16.484 5.381 ( -0.354 0.352 0.000) 0.499 5.709 ( 5.627 -2.588 -0.000) 6.193 5.876 ( 6.756 10.851 -0.000) 12.782 6.619 ( -7.479 6.821 0.000) 10.122 6.869 ( 1.181 -2.993 0.000) 3.217 7.143 ( -6.677 -10.215 0.000) 12.204 7.145 ( -0.198 4.827 -0.000) 4.831 7.190 ( 1.165 2.400 -0.000) 2.668 7.470 ( -7.875 -8.462 0.000) 11.560 7.546 ( -1.013 7.191 -0.000) 7.262 8.187 ( -0.685 -4.955 0.000) 5.003 10.846 ( 0.151 0.218 -0.000) 0.265 10.936 ( 0.828 0.980 -0.000) 1.283 11.014 ( -1.844 -2.870 0.000) 3.412 11.163 ( 0.962 -1.463 -0.000) 1.751 11.294 ( 0.384 1.201 -0.000) 1.261 11.622 ( 1.549 -4.356 0.000) 4.624 16.310 ( -0.021 -0.047 0.000) 0.051 16.350 ( 0.398 1.191 -0.000) 1.256 23.674 ( -5.766 -5.506 0.000) 7.973 23.803 ( -5.714 5.813 0.000) 8.151 24.350 ( 5.797 -1.879 -0.000) 6.094 24.514 ( -0.725 -0.000 0.000) 0.725 25.083 ( 1.371 7.805 -0.000) 7.924 25.231 ( 3.604 -2.742 -0.000) 4.528 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -3.822 3.822 0.000) 5.405 1.827 ( -5.217 5.217 0.000) 7.379 1.865 ( 1.927 -1.927 -0.000) 2.725 2.084 ( -8.029 8.029 0.000) 11.355 2.224 ( -0.716 0.716 0.000) 1.013 2.240 ( -1.342 1.342 0.000) 1.898 2.387 ( 8.022 -8.022 -0.000) 11.345 2.454 ( -0.118 0.118 0.000) 0.167 2.460 ( 0.772 -0.772 -0.000) 1.091 2.647 ( -2.802 2.802 0.000) 3.962 2.737 ( -7.499 7.499 0.000) 10.605 2.989 ( 0.687 -0.687 -0.000) 0.972 3.145 ( -1.692 1.692 0.000) 2.393 3.305 ( 7.582 -7.582 -0.000) 10.723 3.427 ( 3.895 -3.895 -0.000) 5.508 3.520 ( 0.999 -0.999 -0.000) 1.412 3.613 ( -2.423 2.423 0.000) 3.427 3.630 ( 6.737 -6.737 -0.000) 9.528 3.772 ( -10.443 10.443 0.000) 14.769 3.802 ( -7.355 7.355 0.000) 10.401 4.177 ( -1.040 1.040 0.000) 1.470 4.194 ( 2.584 -2.584 -0.000) 3.655 4.199 ( 0.823 -0.823 -0.000) 1.164 4.208 ( 5.822 -5.822 -0.000) 8.234 4.320 ( -0.510 0.510 0.000) 0.722 4.625 ( -5.213 5.213 0.000) 7.373 4.731 ( 2.254 -2.254 -0.000) 3.188 4.928 ( 3.056 -3.056 -0.000) 4.322 5.381 ( -0.452 0.452 0.000) 0.640 5.584 ( 9.368 -9.368 -0.000) 13.248 5.761 ( 4.874 -4.874 -0.000) 6.893 6.101 ( -1.354 1.354 0.000) 1.915 6.625 ( -9.871 9.871 0.000) 13.959 6.836 ( -0.089 0.089 0.000) 0.126 6.923 ( 0.560 -0.560 -0.000) 0.792 7.182 ( -0.676 0.676 0.000) 0.956 7.228 ( -0.592 0.592 0.000) 0.837 7.285 ( 0.354 -0.354 -0.000) 0.501 7.613 ( -4.216 4.216 0.000) 5.962 8.124 ( 2.648 -2.648 -0.000) 3.745 10.850 ( -0.090 0.090 0.000) 0.128 10.956 ( 0.096 -0.096 -0.000) 0.136 10.963 ( 0.597 -0.597 -0.000) 0.845 11.157 ( 1.241 -1.241 -0.000) 1.755 11.310 ( -0.394 0.394 0.000) 0.558 11.588 ( 2.706 -2.706 -0.000) 3.827 16.309 ( 0.007 -0.007 -0.000) 0.010 16.367 ( -0.385 0.385 0.000) 0.545 23.552 ( 0.005 -0.005 -0.000) 0.007 23.803 ( -5.379 5.379 0.000) 7.606 24.390 ( 4.274 -4.274 -0.000) 6.045 24.507 ( -0.530 0.530 0.000) 0.749 25.201 ( -4.413 4.413 0.000) 6.241 25.222 ( 3.518 -3.518 -0.000) 4.975 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 -5.557 -11.694) 12.947 1.754 ( -0.000 6.349 -0.393) 6.361 2.113 ( -0.000 6.707 4.444) 8.045 2.139 ( 0.000 -4.610 -11.665) 12.543 2.237 ( -0.000 0.285 0.833) 0.880 2.331 ( -0.000 -3.234 2.171) 3.895 2.343 ( 0.000 3.915 -4.679) 6.101 2.402 ( 0.000 -2.907 -1.165) 3.132 2.489 ( -0.000 0.548 0.262) 0.608 2.564 ( 0.000 0.573 -2.912) 2.968 2.828 ( 0.000 -3.771 0.826) 3.860 2.913 ( -0.000 1.233 2.604) 2.881 3.152 ( 0.000 1.530 -1.671) 2.266 3.240 ( -0.000 6.337 1.205) 6.451 3.491 ( -0.000 10.095 9.293) 13.721 3.498 ( 0.000 -6.212 -8.017) 10.142 3.714 ( -0.000 -3.560 4.161) 5.476 3.797 ( -0.000 -0.057 1.124) 1.126 3.844 ( -0.000 -1.632 1.792) 2.424 3.845 ( 0.000 -4.102 -1.350) 4.318 3.986 ( 0.000 -6.386 -0.558) 6.411 4.080 ( 0.000 -0.990 -3.532) 3.668 4.110 ( 0.000 0.008 -3.154) 3.154 4.134 ( -0.000 7.999 0.142) 8.001 4.443 ( -0.000 -1.164 3.475) 3.665 4.604 ( 0.000 -0.684 -3.392) 3.460 4.857 ( -0.000 6.376 5.972) 8.736 4.868 ( -0.000 -0.878 2.311) 2.472 5.262 ( 0.000 -10.244 -2.151) 10.467 5.397 ( -0.000 5.687 1.082) 5.789 5.511 ( -0.000 -5.367 4.681) 7.121 5.830 ( -0.000 12.862 -7.778) 15.031 6.805 ( -0.000 -0.339 1.382) 1.423 6.859 ( 0.000 1.611 -2.412) 2.901 7.075 ( 0.000 -8.198 0.463) 8.211 7.234 ( -0.000 6.256 -0.242) 6.261 7.487 ( 0.000 -7.377 -1.099) 7.459 7.512 ( -0.000 2.324 11.562) 11.793 7.760 ( 0.000 -7.247 -9.692) 12.102 7.830 ( -0.000 11.990 -1.094) 12.040 10.918 ( -0.000 -0.375 0.691) 0.787 10.921 ( 0.000 -0.443 0.079) 0.450 11.016 ( -0.000 -2.162 1.859) 2.851 11.053 ( -0.000 -0.374 0.704) 0.797 11.390 ( 0.000 -4.457 -1.576) 4.727 11.413 ( -0.000 2.779 3.583) 4.535 16.320 ( -0.000 -0.685 0.517) 0.858 16.356 ( 0.000 1.248 -1.099) 1.663 23.865 ( 0.000 -7.287 4.257) 8.440 24.052 ( 0.000 -0.004 -0.162) 0.162 24.247 ( -0.000 0.756 2.739) 2.841 24.424 ( 0.000 2.377 -6.034) 6.486 24.913 ( 0.000 -11.625 3.752) 12.216 25.310 ( -0.000 17.877 -5.981) 18.851 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 3.748 -4.348 -15.926) 16.929 1.729 ( -1.453 -7.751 -11.023) 13.554 1.971 ( 0.546 -3.060 -1.811) 3.598 2.150 ( -1.129 -2.882 -0.691) 3.171 2.219 ( -3.087 5.589 -0.533) 6.408 2.273 ( 2.765 -4.659 -5.089) 7.433 2.361 ( 0.892 -1.876 -2.636) 3.356 2.490 ( 2.368 0.467 -3.046) 3.886 2.564 ( 2.924 5.457 -0.087) 6.192 2.660 ( 2.347 1.233 -4.134) 4.911 2.781 ( 1.669 0.987 -4.862) 5.234 2.900 ( 3.939 -5.992 1.813) 7.396 3.141 ( -10.224 7.995 -0.375) 12.984 3.281 ( 2.398 -10.650 -18.788) 21.729 3.411 ( 0.703 5.229 6.017) 8.003 3.570 ( -4.680 -1.684 6.564) 8.235 3.636 ( -7.103 0.611 2.156) 7.448 3.725 ( 2.958 -3.825 0.042) 4.835 3.752 ( -0.301 2.288 1.943) 3.017 3.889 ( 2.362 -3.186 2.594) 4.739 3.999 ( 2.623 -2.440 -2.185) 4.196 4.045 ( 5.234 1.038 0.070) 5.337 4.145 ( 2.690 0.888 -0.093) 2.834 4.279 ( 0.096 6.350 1.856) 6.616 4.430 ( -3.934 -1.941 -3.769) 5.784 4.490 ( -3.158 -2.268 3.899) 5.507 4.842 ( -2.566 1.416 3.733) 4.746 5.084 ( 2.245 6.427 -1.402) 6.951 5.170 ( 7.424 -3.769 1.932) 8.547 5.358 ( -6.043 -1.166 2.647) 6.700 5.520 ( 1.735 0.193 4.418) 4.750 6.099 ( -1.596 12.687 -6.607) 14.393 6.734 ( -3.998 -2.210 -1.831) 4.922 6.957 ( 3.550 0.853 -1.417) 3.916 6.980 ( 4.542 -0.970 1.077) 4.767 7.185 ( -3.097 -7.225 -2.802) 8.346 7.438 ( -5.331 7.102 2.245) 9.159 7.507 ( 1.582 -3.139 13.508) 13.958 7.631 ( 3.295 -7.535 -7.395) 11.060 8.034 ( -6.777 13.128 -3.625) 15.212 10.886 ( -0.133 -1.505 0.215) 1.527 10.918 ( 0.765 -0.905 -0.217) 1.205 10.994 ( 0.458 -0.568 4.622) 4.679 11.047 ( 1.126 -1.394 2.135) 2.788 11.324 ( 2.132 -3.977 -0.823) 4.587 11.459 ( -0.398 1.842 4.905) 5.255 16.311 ( 0.227 -0.491 0.036) 0.542 16.376 ( -0.258 0.869 -1.504) 1.756 23.652 ( -4.191 -4.317 3.048) 6.745 24.032 ( 4.887 -5.224 2.700) 7.646 24.254 ( -2.409 1.820 -0.861) 3.140 24.565 ( 7.296 0.968 -2.367) 7.731 24.720 ( 0.460 -8.304 -0.362) 8.324 25.608 ( -8.112 17.464 -6.221) 20.236 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -8.418 8.418 12.662) 17.380 1.593 ( -13.493 13.493 5.713) 19.919 1.945 ( -2.283 2.283 7.934) 8.566 2.122 ( -4.920 4.920 7.713) 10.388 2.169 ( 1.905 -1.905 -3.916) 4.753 2.246 ( 0.962 -0.962 -6.356) 6.500 2.457 ( 3.660 -3.660 2.078) 5.577 2.507 ( 0.582 -0.582 0.565) 0.999 2.525 ( 0.483 -0.483 6.603) 6.638 2.618 ( -3.372 3.372 -5.971) 7.642 2.674 ( 1.626 -1.626 7.102) 7.465 2.911 ( 7.735 -7.735 -3.582) 11.510 3.064 ( -13.136 13.136 16.270) 24.694 3.139 ( -4.929 4.929 -3.546) 7.821 3.526 ( 1.296 -1.296 -5.883) 6.162 3.531 ( 1.787 -1.787 0.172) 2.532 3.608 ( 1.222 -1.222 -2.333) 2.903 3.645 ( 2.635 -2.635 8.886) 9.636 3.746 ( 2.577 -2.577 -2.331) 4.326 3.948 ( -1.310 1.310 3.592) 4.041 4.024 ( 0.763 -0.763 7.336) 7.415 4.026 ( -2.669 2.669 -0.733) 3.846 4.195 ( 1.867 -1.867 -3.631) 4.489 4.299 ( 3.955 -3.955 -3.544) 6.621 4.400 ( -5.569 5.569 -1.640) 8.044 4.610 ( -1.874 1.874 -10.176) 10.515 4.826 ( 3.961 -3.961 -1.031) 5.695 5.026 ( 3.281 -3.281 2.440) 5.242 5.309 ( -2.306 2.306 0.638) 3.322 5.398 ( 0.136 -0.136 -9.838) 9.840 5.694 ( -6.260 6.260 -4.039) 9.731 5.882 ( 2.489 -2.489 11.495) 12.022 6.621 ( 1.272 -1.272 2.687) 3.233 6.983 ( 1.495 -1.495 2.055) 2.949 7.092 ( -1.894 1.894 -2.466) 3.641 7.100 ( -4.629 4.629 2.730) 7.092 7.327 ( 7.992 -7.992 -0.932) 11.341 7.546 ( -2.773 2.773 5.917) 7.098 7.693 ( 7.700 -7.700 -1.165) 10.951 7.938 ( 0.621 -0.621 -9.829) 9.868 10.902 ( -0.928 0.928 -0.494) 1.402 10.912 ( -0.003 0.003 1.430) 1.430 11.066 ( 0.921 -0.921 0.472) 1.385 11.090 ( -0.188 0.188 -4.392) 4.400 11.337 ( -1.975 1.975 2.498) 3.747 11.547 ( 1.147 -1.147 -5.735) 5.960 16.323 ( -0.715 0.715 -0.257) 1.044 16.343 ( 0.284 -0.284 1.378) 1.435 23.666 ( -0.238 0.238 -3.034) 3.053 23.893 ( 7.260 -7.260 4.406) 11.173 24.481 ( -8.013 8.013 -5.461) 12.580 24.564 ( -4.120 4.120 10.366) 11.891 24.820 ( -3.695 3.695 -7.003) 8.738 25.290 ( 9.865 -9.865 4.843) 14.769 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 0.000 -28.847) 28.847 0.537 ( 0.000 0.000 -28.847) 28.847 0.900 ( 0.000 0.000 -48.177) 48.177 1.708 ( 0.000 0.000 -12.482) 12.482 1.708 ( 0.000 0.000 -12.482) 12.482 2.221 ( -0.000 -0.000 2.440) 2.440 2.221 ( -0.000 -0.000 2.440) 2.440 2.386 ( -0.000 -0.000 7.577) 7.577 2.446 ( 0.000 0.000 -0.549) 0.549 2.590 ( 0.000 0.000 -0.686) 0.686 2.590 ( 0.000 0.000 -0.686) 0.686 2.616 ( 0.000 0.000 -2.763) 2.763 2.616 ( 0.000 0.000 -2.763) 2.763 3.565 ( -0.000 -0.000 1.841) 1.841 3.599 ( 0.000 0.000 -2.579) 2.579 3.705 ( 0.000 0.000 -4.564) 4.564 3.746 ( -0.000 -0.000 1.815) 1.815 3.746 ( -0.000 -0.000 1.815) 1.815 3.916 ( 0.000 0.000 -0.329) 0.329 3.937 ( -0.000 -0.000 1.680) 1.680 3.937 ( -0.000 -0.000 1.680) 1.680 3.973 ( 0.000 0.000 -3.029) 3.029 4.124 ( 0.000 0.000 -8.143) 8.143 4.313 ( -0.000 -0.000 3.375) 3.375 4.313 ( -0.000 -0.000 3.375) 3.375 4.580 ( -0.000 -0.000 1.112) 1.112 4.580 ( -0.000 -0.000 1.112) 1.112 5.173 ( -0.000 -0.000 3.174) 3.174 5.258 ( 0.000 0.000 -1.228) 1.228 5.476 ( -0.000 -0.000 1.123) 1.123 5.997 ( -0.000 -0.000 5.544) 5.544 6.738 ( 0.000 0.000 -0.922) 0.922 6.738 ( 0.000 0.000 -0.922) 0.922 6.842 ( -0.000 -0.000 0.306) 0.306 6.917 ( 0.000 0.000 -1.486) 1.486 6.917 ( 0.000 0.000 -1.486) 1.486 7.233 ( 0.000 0.000 -2.882) 2.882 7.643 ( -0.000 -0.000 15.386) 15.386 7.743 ( -0.000 -0.000 0.965) 0.965 8.280 ( 0.000 0.000 -8.417) 8.417 10.841 ( -0.000 -0.000 0.053) 0.053 10.841 ( -0.000 -0.000 0.053) 0.053 11.160 ( -0.000 -0.000 2.952) 2.952 11.160 ( -0.000 -0.000 2.952) 2.952 11.220 ( -0.000 -0.000 0.370) 0.370 11.697 ( -0.000 -0.000 3.263) 3.263 16.275 ( 0.000 0.000 -0.422) 0.422 16.327 ( 0.000 0.000 -1.325) 1.325 23.689 ( -0.000 -0.000 1.773) 1.773 23.689 ( -0.000 -0.000 1.773) 1.773 24.238 ( 0.000 0.000 -4.450) 4.450 24.238 ( 0.000 0.000 -4.450) 4.450 24.665 ( -0.000 -0.000 2.199) 2.199 26.184 ( 0.000 0.000 -0.639) 0.639 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 11.385 11.385 -8.791) 18.344 1.550 ( 17.569 17.569 0.304) 24.848 1.778 ( 2.185 2.185 -8.340) 8.893 2.028 ( 7.564 7.564 -2.173) 10.916 2.251 ( -2.252 -2.252 4.226) 5.292 2.359 ( 0.095 0.095 4.934) 4.935 2.401 ( -8.234 -8.234 -2.821) 11.982 2.412 ( -3.291 -3.291 -3.757) 5.981 2.508 ( 0.615 0.615 -0.555) 1.032 2.564 ( -1.843 -1.843 -4.856) 5.511 2.568 ( 17.420 17.420 -12.961) 27.837 2.874 ( 10.367 10.367 3.061) 14.977 3.062 ( -4.275 -4.275 6.863) 9.147 3.191 ( 3.527 3.527 1.434) 5.190 3.491 ( -5.625 -5.625 -6.545) 10.301 3.505 ( -1.475 -1.475 -1.617) 2.639 3.620 ( -0.176 -0.176 3.598) 3.607 3.660 ( -2.135 -2.135 3.300) 4.473 3.780 ( -2.692 -2.692 0.227) 3.814 3.891 ( 1.954 1.954 -2.264) 3.573 3.903 ( -1.984 -1.984 -4.895) 5.642 3.960 ( 3.188 3.188 -5.545) 7.147 4.249 ( -1.394 -1.394 2.020) 2.823 4.357 ( -3.715 -3.715 2.447) 5.796 4.466 ( 3.389 3.389 3.481) 5.923 4.734 ( 0.011 0.011 0.247) 0.247 4.928 ( -1.161 -1.161 12.781) 12.886 4.993 ( -0.271 -0.271 -0.845) 0.928 5.306 ( -1.187 -1.187 0.243) 1.696 5.574 ( 3.397 3.397 8.430) 9.702 5.630 ( -1.722 -1.722 -15.472) 15.663 5.741 ( 4.585 4.585 0.849) 6.540 6.583 ( -1.711 -1.711 -1.388) 2.790 6.945 ( -1.104 -1.104 -1.680) 2.293 7.053 ( 4.711 4.711 -2.080) 6.979 7.129 ( 2.399 2.399 1.407) 3.673 7.340 ( -8.715 -8.715 0.424) 12.332 7.459 ( 3.677 3.677 -3.101) 6.055 7.671 ( -9.567 -9.567 -1.925) 13.666 8.155 ( -1.289 -1.289 10.656) 10.811 10.872 ( -0.057 -0.057 -2.572) 2.573 10.910 ( 1.161 1.161 0.300) 1.669 11.065 ( -2.365 -2.365 0.444) 3.374 11.156 ( -0.116 -0.116 2.548) 2.553 11.293 ( 1.234 1.234 -2.083) 2.718 11.643 ( -1.310 -1.310 4.117) 4.515 16.320 ( -0.099 -0.099 -0.939) 0.949 16.326 ( 0.919 0.919 0.116) 1.305 23.715 ( 0.352 0.352 2.140) 2.197 23.825 ( -7.026 -7.026 -2.698) 10.296 24.403 ( 3.101 3.101 -6.520) 7.857 24.529 ( 2.650 2.650 -0.058) 3.748 24.919 ( 4.666 4.666 3.500) 7.470 25.248 ( -3.152 -3.152 0.194) 4.461 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 6.807 6.807 -5.485) 11.080 1.867 ( 1.707 1.707 -10.155) 10.439 2.007 ( -6.552 -6.552 -5.210) 10.630 2.098 ( -3.389 -3.389 -2.414) 5.366 2.163 ( 9.049 9.049 -1.164) 12.850 2.220 ( -4.209 -4.209 3.264) 6.788 2.335 ( 9.388 9.388 2.435) 13.498 2.436 ( 1.442 1.442 0.848) 2.209 2.467 ( -1.605 -1.605 -2.067) 3.070 2.533 ( -0.040 -0.040 0.715) 0.717 2.761 ( -8.503 -8.503 7.571) 14.210 2.956 ( 3.721 3.721 4.120) 6.683 3.092 ( -3.763 -3.763 1.075) 5.429 3.398 ( 3.930 3.930 1.506) 5.759 3.470 ( -0.551 -0.551 -2.985) 3.086 3.502 ( 3.442 3.442 -2.659) 5.547 3.579 ( -0.919 -0.919 2.922) 3.198 3.646 ( 3.090 3.090 -4.034) 5.947 3.701 ( -1.421 -1.421 1.863) 2.740 3.814 ( -1.529 -1.529 -6.850) 7.183 4.059 ( 6.531 6.531 -0.813) 9.271 4.147 ( 5.663 5.663 -2.864) 8.506 4.202 ( -0.689 -0.689 2.686) 2.857 4.268 ( -0.918 -0.918 2.241) 2.589 4.414 ( -4.960 -4.960 -0.531) 7.035 4.624 ( -7.840 -7.840 4.559) 11.989 4.779 ( 1.043 1.043 -3.324) 3.637 4.984 ( -2.464 -2.464 3.972) 5.284 5.247 ( -0.652 -0.652 5.297) 5.376 5.651 ( 1.302 1.302 12.273) 12.411 5.802 ( 5.509 5.509 -12.923) 15.090 6.056 ( 7.452 7.452 -1.858) 10.702 6.536 ( -0.665 -0.665 -1.907) 2.126 6.820 ( -4.625 -4.625 2.900) 7.155 7.040 ( -4.278 -4.278 -3.514) 6.996 7.191 ( 1.555 1.555 -2.838) 3.591 7.198 ( 0.914 0.914 1.660) 2.104 7.339 ( -4.858 -4.858 -0.034) 6.871 7.586 ( 1.601 1.601 -3.766) 4.394 8.093 ( -1.169 -1.169 7.573) 7.751 10.869 ( -0.086 -0.086 -1.908) 1.911 10.944 ( 0.470 0.470 0.686) 0.955 10.994 ( -0.965 -0.965 -1.408) 1.961 11.152 ( -0.057 -0.057 2.045) 2.047 11.328 ( 0.475 0.475 -2.700) 2.783 11.591 ( -0.902 -0.902 3.595) 3.815 16.317 ( -0.047 -0.047 -0.755) 0.758 16.355 ( 0.417 0.417 0.355) 0.688 23.602 ( -3.284 -3.284 -1.906) 5.020 23.724 ( 0.094 0.094 2.273) 2.277 24.501 ( 1.449 1.449 -7.793) 8.058 24.569 ( 0.124 0.124 -7.055) 7.057 25.074 ( 2.608 2.608 5.339) 6.489 25.185 ( -0.791 -0.791 7.970) 8.048 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -0.000 18.394 -1.286) 18.439 1.671 ( -0.000 20.533 6.157) 21.436 1.846 ( -0.000 4.970 -2.255) 5.457 2.017 ( -0.000 10.845 2.471) 11.123 2.265 ( -0.000 6.033 3.031) 6.752 2.357 ( 0.000 -1.241 -2.101) 2.440 2.438 ( 0.000 -0.195 -3.839) 3.844 2.479 ( 0.000 -1.647 -0.224) 1.662 2.504 ( 0.000 2.009 -2.882) 3.513 2.573 ( -0.000 4.260 0.732) 4.322 2.737 ( -0.000 5.669 4.558) 7.274 2.828 ( -0.000 7.338 9.457) 11.970 3.072 ( -0.000 4.846 -1.226) 4.999 3.162 ( 0.000 -3.534 0.082) 3.535 3.299 ( 0.000 -6.546 -4.163) 7.757 3.503 ( -0.000 -2.933 5.265) 6.027 3.667 ( -0.000 -3.256 5.528) 6.416 3.683 ( -0.000 1.879 2.677) 3.271 3.837 ( -0.000 -2.070 4.981) 5.394 3.996 ( -0.000 8.566 -1.748) 8.743 4.049 ( 0.000 4.552 -3.840) 5.955 4.135 ( 0.000 2.951 -4.827) 5.657 4.135 ( 0.000 -4.425 -2.799) 5.236 4.199 ( 0.000 -7.942 -1.261) 8.042 4.464 ( -0.000 -1.418 1.031) 1.753 4.600 ( -0.000 5.918 -3.401) 6.826 4.771 ( -0.000 -5.264 5.401) 7.542 4.973 ( 0.000 -13.470 -0.306) 13.473 5.309 ( 0.000 4.567 -3.812) 5.949 5.514 ( 0.000 -9.073 -3.329) 9.665 5.517 ( -0.000 -6.095 7.720) 9.836 5.691 ( -0.000 12.300 -3.621) 12.822 6.780 ( -0.000 0.128 1.328) 1.334 6.850 ( -0.000 1.852 -0.689) 1.976 7.081 ( -0.000 7.239 0.135) 7.240 7.221 ( 0.000 -1.462 -0.254) 1.484 7.326 ( -0.000 -2.927 5.026) 5.816 7.612 ( -0.000 9.633 0.126) 9.633 7.696 ( 0.000 -11.229 0.777) 11.255 8.095 ( 0.000 -5.777 -11.230) 12.629 10.875 ( -0.000 0.155 3.009) 3.013 10.915 ( -0.000 1.127 -0.048) 1.128 11.080 ( 0.000 -2.221 -0.662) 2.318 11.084 ( 0.000 -3.461 -1.719) 3.864 11.310 ( -0.000 2.182 2.256) 3.138 11.519 ( 0.000 -5.153 -1.671) 5.417 16.317 ( -0.000 -0.252 0.706) 0.749 16.338 ( -0.000 1.733 -0.309) 1.760 23.937 ( 0.000 -6.966 2.869) 7.534 24.019 ( -0.000 7.554 -3.450) 8.305 24.172 ( -0.000 -2.359 5.449) 5.938 24.473 ( 0.000 2.495 -5.412) 5.959 25.062 ( 0.000 -10.456 5.412) 11.774 25.070 ( -0.000 14.120 -2.935) 14.422 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 5.737 -0.015 1.567) 5.947 1.929 ( 1.241 4.033 -10.002) 10.856 1.957 ( -5.755 12.617 2.882) 14.163 2.170 ( -4.198 -2.749 -1.414) 5.214 2.246 ( -3.863 3.830 -0.098) 5.441 2.296 ( -2.923 -1.395 -0.812) 3.339 2.405 ( 0.010 2.337 -1.798) 2.948 2.473 ( 5.099 2.788 -3.182) 6.625 2.560 ( -3.026 1.779 -3.625) 5.046 2.694 ( -3.062 7.981 -0.231) 8.551 2.794 ( 1.496 -0.729 -0.461) 1.726 2.830 ( 3.172 1.004 -1.918) 3.841 3.135 ( -1.859 -0.123 4.470) 4.843 3.202 ( 5.467 -3.434 2.424) 6.896 3.399 ( 3.053 4.011 5.705) 7.613 3.521 ( -6.462 -0.217 4.278) 7.753 3.552 ( -0.736 1.278 3.066) 3.402 3.660 ( 0.145 1.644 2.457) 2.960 3.916 ( 3.971 -0.887 -1.341) 4.284 3.985 ( 3.467 -4.033 0.579) 5.350 4.032 ( 1.562 -2.921 -2.962) 4.443 4.070 ( -4.777 6.369 -3.241) 8.596 4.161 ( -3.576 4.053 -2.543) 5.973 4.195 ( -1.163 2.875 -5.935) 6.696 4.400 ( 0.586 -4.006 0.059) 4.050 4.598 ( -0.705 -9.617 2.838) 10.052 4.762 ( 0.461 -4.686 6.241) 7.818 4.878 ( 7.276 5.034 -2.938) 9.323 5.319 ( -5.657 0.413 1.115) 5.780 5.409 ( 6.477 -8.145 -3.531) 10.989 5.456 ( 2.443 -0.911 4.657) 5.337 5.974 ( 2.604 11.780 -4.638) 12.926 6.795 ( 0.712 -1.246 -0.264) 1.460 6.897 ( -0.529 6.424 -0.616) 6.475 7.047 ( -1.909 -8.218 1.081) 8.506 7.230 ( -0.344 5.921 -0.054) 5.932 7.313 ( -1.996 -0.108 6.694) 6.986 7.440 ( -5.080 -7.570 0.141) 9.117 7.811 ( -4.097 12.751 -0.987) 13.429 7.952 ( 1.456 -8.676 -7.737) 11.715 10.877 ( -0.206 0.171 2.451) 2.465 10.930 ( 0.509 -0.161 -0.397) 0.665 10.986 ( -1.092 -3.051 0.720) 3.320 11.069 ( 2.375 -2.729 -0.098) 3.619 11.350 ( -0.159 1.781 2.799) 3.321 11.440 ( 2.630 -5.527 -1.244) 6.246 16.313 ( 0.048 -0.194 0.381) 0.430 16.372 ( -0.099 1.510 -0.626) 1.638 23.704 ( -6.198 -5.925 2.361) 8.894 24.066 ( -3.343 3.400 -3.353) 5.829 24.202 ( 3.132 -1.427 4.968) 6.044 24.535 ( 2.290 -0.103 2.121) 3.123 24.936 ( 5.342 -7.534 -2.976) 9.703 25.358 ( -3.720 16.247 -3.523) 17.036 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 4.542 -4.542 1.568) 6.612 1.986 ( -3.014 3.014 0.346) 4.277 2.006 ( -2.474 2.474 -13.364) 13.815 2.100 ( 3.067 -3.067 2.500) 5.007 2.255 ( -1.812 1.812 -6.387) 6.882 2.294 ( 0.128 -0.128 4.307) 4.311 2.452 ( -4.920 4.920 -2.571) 7.418 2.508 ( -1.227 1.227 0.293) 1.760 2.565 ( -5.089 5.089 -2.682) 7.681 2.793 ( -8.411 8.411 1.092) 11.945 2.829 ( 0.852 -0.852 -8.955) 9.036 2.969 ( 3.142 -3.142 5.250) 6.878 2.971 ( 0.793 -0.793 -5.822) 5.929 3.286 ( 2.479 -2.479 4.140) 5.425 3.348 ( -1.966 1.966 6.357) 6.939 3.467 ( 0.794 -0.794 3.800) 3.963 3.494 ( 0.350 -0.350 5.620) 5.641 3.729 ( -2.338 2.338 -0.687) 3.376 3.926 ( 6.527 -6.527 -5.188) 10.588 3.972 ( 3.430 -3.430 -4.129) 6.370 4.108 ( -1.062 1.062 -0.761) 1.684 4.149 ( -0.444 0.444 -10.091) 10.110 4.180 ( -3.861 3.861 2.465) 5.991 4.223 ( -1.023 1.023 -1.374) 1.996 4.329 ( -3.024 3.024 3.889) 5.780 4.461 ( 6.540 -6.540 -0.527) 9.264 4.700 ( 1.214 -1.214 6.998) 7.205 5.058 ( -7.269 7.269 1.336) 10.367 5.203 ( 0.412 -0.412 -1.067) 1.216 5.407 ( 9.228 -9.228 -4.066) 13.669 5.487 ( 2.956 -2.956 6.102) 7.397 6.156 ( -2.992 2.992 -3.813) 5.696 6.754 ( 0.074 -0.074 -4.143) 4.145 6.940 ( 1.383 -1.383 3.967) 4.423 7.054 ( -5.979 5.979 -0.116) 8.456 7.165 ( 2.874 -2.874 0.034) 4.064 7.298 ( -4.652 4.652 0.265) 6.584 7.329 ( 0.575 -0.575 7.208) 7.254 7.864 ( 5.419 -5.419 -6.301) 9.921 7.909 ( -9.149 9.149 -1.531) 13.029 10.873 ( -0.050 0.050 1.320) 1.322 10.938 ( 1.225 -1.225 2.156) 2.766 10.939 ( 0.581 -0.581 -0.400) 0.914 11.066 ( 2.742 -2.742 0.408) 3.899 11.367 ( -0.935 0.935 3.083) 3.355 11.409 ( 4.384 -4.384 -1.115) 6.299 16.311 ( 0.110 -0.110 0.243) 0.289 16.387 ( -0.781 0.781 -0.738) 1.328 23.568 ( 0.032 -0.032 1.655) 1.655 24.062 ( -4.563 4.563 -4.012) 7.599 24.219 ( 4.458 -4.458 5.889) 8.627 24.551 ( 0.998 -0.998 5.342) 5.525 24.926 ( 6.696 -6.696 -6.567) 11.524 25.494 ( -11.646 11.646 -3.681) 16.876 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 -3.253 -25.686) 25.891 1.194 ( 0.000 -12.538 -23.651) 26.769 1.855 ( 0.000 -6.290 -25.803) 26.559 1.942 ( 0.000 3.794 -10.919) 11.560 2.122 ( 0.000 -10.264 -22.176) 24.436 2.188 ( -0.000 -3.387 5.389) 6.365 2.247 ( 0.000 -8.014 -2.434) 8.375 2.248 ( -0.000 -3.524 5.830) 6.813 2.461 ( 0.000 -0.503 -0.650) 0.822 2.622 ( 0.000 0.086 -2.049) 2.050 2.659 ( 0.000 -2.589 -2.358) 3.502 2.686 ( 0.000 -1.220 -3.839) 4.028 2.732 ( 0.000 -6.044 -0.311) 6.052 3.536 ( -0.000 3.365 1.142) 3.554 3.609 ( -0.000 8.163 3.702) 8.963 3.637 ( 0.000 1.710 -2.498) 3.027 3.682 ( -0.000 0.213 0.136) 0.253 3.752 ( -0.000 -1.368 1.141) 1.781 3.861 ( -0.000 1.831 3.615) 4.052 3.932 ( -0.000 -0.699 2.404) 2.503 3.937 ( -0.000 0.591 0.163) 0.613 3.963 ( 0.000 0.393 -2.260) 2.294 4.182 ( -0.000 2.930 3.401) 4.490 4.284 ( -0.000 -5.494 4.232) 6.935 4.408 ( 0.000 -1.568 -10.450) 10.567 4.514 ( -0.000 3.586 0.930) 3.704 4.685 ( 0.000 -10.059 0.256) 10.063 5.083 ( -0.000 -0.386 6.742) 6.753 5.314 ( 0.000 -1.093 -0.515) 1.209 5.403 ( -0.000 4.547 0.778) 4.613 5.768 ( -0.000 7.714 7.988) 11.104 6.408 ( -0.000 25.808 -7.176) 26.787 6.784 ( 0.000 -1.882 0.048) 1.883 6.852 ( 0.000 2.080 -3.857) 4.382 6.872 ( 0.000 -2.884 0.450) 2.919 7.020 ( 0.000 -5.590 -3.566) 6.630 7.350 ( 0.000 -4.307 -5.215) 6.764 7.615 ( -0.000 -15.043 20.944) 25.787 7.663 ( -0.000 5.094 1.854) 5.421 8.286 ( -0.000 11.866 -6.793) 13.673 10.855 ( 0.000 -1.382 -0.060) 1.383 10.871 ( 0.000 -2.118 0.114) 2.121 11.079 ( -0.000 0.558 4.699) 4.732 11.095 ( -0.000 -0.562 4.915) 4.947 11.233 ( 0.000 -2.230 -0.007) 2.230 11.597 ( -0.000 1.709 5.122) 5.400 16.291 ( 0.000 -0.550 -0.514) 0.753 16.356 ( 0.000 0.319 -1.983) 2.009 23.687 ( -0.000 -3.894 2.833) 4.816 23.812 ( 0.000 -13.310 7.396) 15.227 24.318 ( 0.000 2.628 -6.257) 6.786 24.345 ( 0.000 0.158 -6.900) 6.901 24.650 ( -0.000 -4.172 3.664) 5.553 25.965 ( -0.000 19.932 -7.506) 21.298 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 12.731 2.988 -8.711) 15.713 1.872 ( 12.349 12.530 -0.123) 17.593 1.966 ( -1.076 6.488 -6.083) 8.958 2.086 ( -6.339 -2.861 6.114) 9.260 2.219 ( 4.506 1.725 -1.410) 5.026 2.271 ( -2.990 -4.384 -1.426) 5.495 2.340 ( 1.977 -6.794 -2.854) 7.630 2.479 ( -2.230 -1.696 -3.580) 4.546 2.514 ( -0.340 1.841 -2.196) 2.886 2.593 ( -5.368 -0.845 -4.435) 7.014 2.705 ( 3.442 0.045 9.375) 9.987 2.755 ( -5.492 -4.912 7.473) 10.494 3.224 ( 3.642 0.748 -5.987) 7.048 3.288 ( 3.261 3.056 -0.976) 4.575 3.499 ( 2.882 3.556 -0.258) 4.585 3.544 ( -1.532 -3.670 -4.133) 5.735 3.612 ( 1.610 -2.501 2.473) 3.868 3.618 ( -0.007 0.504 -2.081) 2.141 3.745 ( 5.328 -3.871 -1.180) 6.691 3.949 ( -5.650 -0.265 -5.162) 7.658 4.011 ( 4.068 2.862 -3.503) 6.084 4.087 ( 2.411 3.915 2.319) 5.149 4.133 ( -3.000 0.943 3.548) 4.741 4.205 ( -5.272 1.573 2.881) 6.210 4.487 ( 1.734 -0.791 -2.696) 3.301 4.642 ( -0.088 -5.264 11.157) 12.337 4.779 ( 1.601 0.416 -1.544) 2.263 4.906 ( -7.807 1.306 0.753) 7.952 5.315 ( -1.371 -1.253 -4.511) 4.879 5.422 ( 1.612 -1.748 10.081) 10.358 5.828 ( -3.579 9.947 -9.555) 14.249 5.836 ( 7.374 10.747 4.219) 13.699 6.675 ( 6.719 -6.067 -2.681) 9.442 6.873 ( -7.574 -1.675 0.293) 7.763 7.132 ( 2.590 1.297 2.567) 3.870 7.166 ( -5.360 -2.820 -1.597) 6.263 7.261 ( 7.254 -4.444 -2.686) 8.921 7.469 ( -8.963 -7.501 0.495) 11.698 7.666 ( 3.929 1.394 -7.156) 8.281 7.909 ( -2.726 0.893 10.969) 11.338 10.910 ( -0.225 -0.301 -1.533) 1.579 10.920 ( 0.753 0.312 0.757) 1.112 11.044 ( -1.168 -0.338 -2.222) 2.532 11.091 ( -0.080 0.615 3.546) 3.600 11.378 ( 2.052 0.939 -3.649) 4.291 11.508 ( -2.693 0.516 5.000) 5.703 16.335 ( -0.389 -0.006 -1.040) 1.110 16.339 ( 0.787 0.334 0.545) 1.014 23.716 ( 4.530 -4.534 3.550) 7.326 23.755 ( -6.259 -6.603 -3.892) 9.896 24.582 ( -1.327 8.002 -8.918) 12.055 24.612 ( 4.167 6.727 0.600) 7.936 24.948 ( 8.816 -1.799 6.214) 10.935 25.094 ( -9.468 -3.905 0.635) 10.262 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -0.160 0.160 -5.147) 5.152 1.972 ( -2.229 2.229 1.451) 3.471 2.045 ( -6.493 6.493 -6.764) 11.405 2.099 ( 1.919 -1.919 -1.380) 3.044 2.214 ( 7.052 -7.052 0.573) 9.990 2.277 ( -5.394 5.394 7.921) 10.997 2.347 ( -0.866 0.866 -4.103) 4.282 2.472 ( 0.271 -0.271 -4.049) 4.068 2.482 ( 0.531 -0.531 -1.114) 1.344 2.542 ( 2.908 -2.908 -2.452) 4.788 2.574 ( 4.671 -4.671 5.096) 8.343 2.773 ( 1.291 -1.291 13.809) 13.929 3.156 ( -0.089 0.089 -7.869) 7.870 3.335 ( 1.442 -1.442 4.828) 5.241 3.482 ( -2.282 2.282 -3.944) 5.097 3.557 ( 1.664 -1.664 3.571) 4.276 3.601 ( 1.511 -1.511 -1.283) 2.493 3.614 ( 0.334 -0.334 1.778) 1.839 3.860 ( -4.340 4.340 -0.813) 6.192 3.900 ( 4.761 -4.761 -5.967) 8.996 4.103 ( -3.110 3.110 0.770) 4.465 4.155 ( -4.576 4.576 2.635) 6.987 4.161 ( 0.176 -0.176 0.420) 0.489 4.199 ( -0.116 0.116 2.541) 2.547 4.409 ( 1.618 -1.618 -4.836) 5.350 4.507 ( 4.083 -4.083 4.734) 7.467 4.814 ( -4.420 4.420 -3.159) 7.004 4.926 ( 0.856 -0.856 1.429) 1.873 5.217 ( 0.149 -0.149 -5.545) 5.549 5.430 ( 1.498 -1.498 11.674) 11.864 5.942 ( -9.272 9.272 -7.986) 15.353 6.114 ( -3.494 3.494 3.057) 5.810 6.663 ( 0.557 -0.557 4.194) 4.268 6.703 ( 9.272 -9.272 -2.615) 13.371 7.082 ( -0.739 0.739 -4.411) 4.534 7.172 ( 1.134 -1.134 2.890) 3.305 7.255 ( -1.219 1.219 -0.818) 1.908 7.322 ( 4.375 -4.375 -1.363) 6.335 7.729 ( 1.153 -1.153 -8.014) 8.178 7.884 ( -2.270 2.270 10.493) 10.974 10.901 ( -0.053 0.053 -1.625) 1.626 10.931 ( 0.079 -0.079 1.208) 1.213 11.029 ( -0.435 0.435 -3.578) 3.630 11.097 ( -0.282 0.282 3.035) 3.061 11.410 ( 0.535 -0.535 -4.804) 4.864 11.483 ( -1.548 1.548 4.687) 5.173 16.331 ( -0.211 0.211 -0.874) 0.924 16.351 ( 0.237 -0.237 0.812) 0.879 23.613 ( -0.032 0.032 -2.924) 2.925 23.716 ( 4.251 -4.251 3.585) 6.999 24.650 ( -5.559 5.559 -10.224) 12.897 24.743 ( -0.914 0.914 -10.592) 10.670 24.939 ( -2.633 2.633 12.931) 13.456 25.027 ( 6.347 -6.347 7.196) 11.505 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.000 24.818 0.000) 24.818 1.114 ( -0.000 26.312 0.000) 26.312 1.632 ( -0.000 35.641 0.000) 35.641 1.718 ( -0.000 6.678 0.000) 6.678 1.808 ( -0.000 9.950 0.000) 9.950 2.406 ( -0.000 6.053 0.000) 6.053 2.434 ( 0.000 -1.128 -0.000) 1.128 2.456 ( 0.000 -0.239 -0.000) 0.239 2.528 ( -0.000 9.527 0.000) 9.527 2.552 ( 0.000 -2.390 -0.000) 2.390 2.587 ( -0.000 0.279 0.000) 0.279 2.606 ( -0.000 1.973 0.000) 1.973 3.032 ( -0.000 2.895 0.000) 2.895 3.384 ( 0.000 -12.393 -0.000) 12.393 3.439 ( 0.000 -4.236 -0.000) 4.236 3.577 ( 0.000 -7.343 -0.000) 7.343 3.652 ( 0.000 -0.527 -0.000) 0.527 3.720 ( 0.000 -7.070 -0.000) 7.070 3.792 ( -0.000 9.292 0.000) 9.292 3.811 ( 0.000 -1.385 -0.000) 1.385 3.991 ( -0.000 4.189 0.000) 4.189 4.098 ( -0.000 5.066 0.000) 5.066 4.262 ( 0.000 -3.972 -0.000) 3.972 4.395 ( 0.000 -8.943 -0.000) 8.943 4.418 ( -0.000 3.075 0.000) 3.075 4.504 ( -0.000 8.684 0.000) 8.684 4.791 ( 0.000 -2.898 -0.000) 2.898 5.262 ( 0.000 -11.824 -0.000) 11.824 5.380 ( -0.000 0.411 0.000) 0.411 5.456 ( 0.000 -4.413 -0.000) 4.413 5.480 ( -0.000 10.846 0.000) 10.846 5.742 ( 0.000 -10.186 -0.000) 10.186 6.763 ( -0.000 0.031 0.000) 0.031 6.822 ( -0.000 1.485 0.000) 1.485 6.956 ( -0.000 5.142 0.000) 5.142 7.105 ( -0.000 7.915 0.000) 7.915 7.336 ( -0.000 4.141 0.000) 4.141 7.565 ( 0.000 -6.045 -0.000) 6.045 7.897 ( 0.000 -10.269 -0.000) 10.269 8.326 ( 0.000 -3.768 -0.000) 3.768 10.837 ( 0.000 -0.037 -0.000) 0.037 10.885 ( -0.000 1.717 0.000) 1.717 11.139 ( 0.000 -2.271 -0.000) 2.271 11.174 ( 0.000 -2.893 -0.000) 2.893 11.245 ( -0.000 1.880 0.000) 1.880 11.635 ( 0.000 -4.341 -0.000) 4.341 16.305 ( -0.000 1.586 0.000) 1.586 16.312 ( 0.000 -0.091 -0.000) 0.091 23.882 ( -0.000 8.125 0.000) 8.125 24.045 ( 0.000 -6.346 -0.000) 6.346 24.168 ( 0.000 -1.890 -0.000) 1.890 24.536 ( 0.000 -0.054 -0.000) 0.054 24.863 ( -0.000 9.200 0.000) 9.200 25.115 ( 0.000 -4.538 -0.000) 4.538 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -3.857 22.452 -0.000) 22.781 1.631 ( 9.858 15.544 -0.000) 18.406 1.842 ( -2.859 9.499 -0.000) 9.920 2.072 ( 4.467 9.213 -0.000) 10.239 2.328 ( 6.715 10.408 -0.000) 12.386 2.339 ( -8.173 -8.198 0.000) 11.576 2.353 ( -2.936 -3.282 0.000) 4.404 2.500 ( 0.867 -0.354 -0.000) 0.937 2.510 ( -4.250 5.434 0.000) 6.899 2.566 ( -3.482 1.570 0.000) 3.820 2.588 ( 0.074 11.184 -0.000) 11.184 2.869 ( 11.373 7.093 -0.000) 13.404 3.115 ( -2.218 -7.687 0.000) 8.001 3.185 ( 4.320 6.125 -0.000) 7.495 3.425 ( -0.770 -8.336 0.000) 8.371 3.446 ( 4.241 1.465 -0.000) 4.487 3.570 ( -2.191 -4.725 0.000) 5.208 3.607 ( -0.711 -2.605 0.000) 2.701 3.872 ( 5.701 2.319 -0.000) 6.154 3.951 ( -10.685 3.346 0.000) 11.196 3.959 ( -4.195 10.341 -0.000) 11.159 4.081 ( -6.735 3.885 0.000) 7.775 4.186 ( 1.821 -5.181 0.000) 5.491 4.231 ( 1.926 -7.339 0.000) 7.588 4.487 ( 1.860 0.524 -0.000) 1.932 4.691 ( -1.198 -4.794 0.000) 4.941 4.874 ( 15.744 0.078 -0.000) 15.745 4.969 ( 1.195 -10.973 0.000) 11.038 5.326 ( -6.165 -3.032 0.000) 6.870 5.388 ( -0.305 0.670 -0.000) 0.736 5.599 ( 4.675 -7.173 -0.000) 8.562 5.766 ( 3.900 12.837 -0.000) 13.416 6.765 ( -5.771 5.795 0.000) 8.178 6.816 ( 2.377 -0.995 -0.000) 2.577 7.122 ( 2.810 4.675 -0.000) 5.455 7.205 ( -2.250 4.572 0.000) 5.096 7.241 ( -2.958 -10.397 0.000) 10.810 7.585 ( -2.332 9.753 -0.000) 10.028 7.621 ( -6.256 -9.882 0.000) 11.696 8.200 ( -0.715 -7.058 0.000) 7.094 10.842 ( 0.199 0.243 -0.000) 0.314 10.922 ( 0.537 1.237 -0.000) 1.349 11.054 ( -2.057 -3.708 0.000) 4.240 11.135 ( 1.737 -2.652 -0.000) 3.170 11.288 ( 0.255 1.799 -0.000) 1.817 11.571 ( 2.958 -5.734 -0.000) 6.452 16.310 ( -0.014 -0.070 0.000) 0.071 16.343 ( 0.238 1.717 -0.000) 1.733 23.807 ( -7.145 -6.707 0.000) 9.800 23.957 ( -8.624 9.267 0.000) 12.659 24.213 ( 7.456 -3.763 -0.000) 8.352 24.524 ( -0.307 -0.567 0.000) 0.645 25.056 ( 2.157 4.124 -0.000) 4.654 25.135 ( 4.588 2.953 -0.000) 5.456 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -4.409 11.370 -0.000) 12.195 1.857 ( 0.184 -6.530 0.000) 6.532 1.965 ( -7.373 7.895 0.000) 10.802 2.140 ( 6.745 2.830 -0.000) 7.314 2.249 ( -4.787 4.674 0.000) 6.690 2.255 ( 2.889 -0.922 -0.000) 3.033 2.371 ( -12.263 4.124 0.000) 12.938 2.439 ( 0.126 1.052 -0.000) 1.060 2.483 ( -2.245 0.385 0.000) 2.277 2.642 ( 0.278 10.337 -0.000) 10.341 2.908 ( 7.113 1.971 -0.000) 7.381 2.951 ( -8.479 -1.363 0.000) 8.588 3.124 ( 10.163 -5.205 -0.000) 11.418 3.232 ( -5.979 -0.880 0.000) 6.044 3.359 ( 2.847 2.007 -0.000) 3.483 3.466 ( 7.798 -10.635 -0.000) 13.187 3.496 ( 0.594 -3.732 0.000) 3.779 3.656 ( -1.428 6.095 -0.000) 6.260 3.936 ( -6.109 12.736 0.000) 14.126 4.011 ( -9.043 7.076 0.000) 11.482 4.064 ( 1.378 3.220 -0.000) 3.503 4.080 ( 7.510 2.914 -0.000) 8.055 4.141 ( 3.516 -3.594 -0.000) 5.028 4.187 ( 0.940 -0.010 -0.000) 0.940 4.396 ( -4.112 -6.024 0.000) 7.294 4.656 ( 4.691 -3.316 -0.000) 5.745 4.707 ( 1.020 -9.020 0.000) 9.077 4.974 ( -7.338 -3.166 0.000) 7.992 5.337 ( 12.221 -3.704 -0.000) 12.770 5.393 ( -0.724 0.830 0.000) 1.101 5.616 ( 8.814 -6.807 -0.000) 11.137 6.077 ( 2.913 8.570 -0.000) 9.052 6.802 ( -4.621 5.756 0.000) 7.381 6.849 ( -1.945 5.616 -0.000) 5.943 6.965 ( -3.797 -6.953 0.000) 7.922 7.205 ( -1.560 0.258 0.000) 1.581 7.234 ( -0.265 2.419 -0.000) 2.433 7.327 ( -4.536 -5.366 0.000) 7.026 7.715 ( -5.665 9.690 0.000) 11.225 8.068 ( 2.656 -6.804 0.000) 7.304 10.851 ( 0.025 0.305 -0.000) 0.306 10.948 ( 0.571 0.153 -0.000) 0.591 10.960 ( -0.349 -2.418 0.000) 2.444 11.122 ( 2.229 -2.588 -0.000) 3.415 11.317 ( -0.303 1.108 -0.000) 1.149 11.523 ( 3.668 -5.275 -0.000) 6.425 16.309 ( -0.004 -0.019 0.000) 0.019 16.373 ( -0.272 1.134 -0.000) 1.166 23.586 ( -3.341 -3.211 0.000) 4.634 23.952 ( -9.270 8.832 0.000) 12.804 24.271 ( 7.533 -5.896 -0.000) 9.566 24.511 ( 0.093 -0.390 0.000) 0.400 25.117 ( 6.586 -5.228 -0.000) 8.409 25.302 ( -5.119 10.581 0.000) 11.754 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.000 -3.816 -20.513) 20.865 1.750 ( 0.000 -5.741 -4.834) 7.505 1.997 ( 0.000 -7.265 -8.513) 11.191 2.138 ( 0.000 -2.741 -2.865) 3.965 2.225 ( 0.000 -4.614 2.375) 5.190 2.294 ( 0.000 2.082 -6.314) 6.648 2.345 ( 0.000 -0.961 -0.081) 0.965 2.443 ( 0.000 2.275 -8.994) 9.277 2.525 ( -0.000 4.024 -0.074) 4.024 2.613 ( -0.000 3.498 -1.280) 3.725 2.791 ( 0.000 -1.058 -2.460) 2.678 2.841 ( 0.000 -5.233 -0.042) 5.233 3.204 ( 0.000 -12.378 -19.697) 23.263 3.361 ( -0.000 6.081 5.163) 7.978 3.363 ( -0.000 5.459 -1.600) 5.689 3.610 ( -0.000 0.191 3.639) 3.644 3.689 ( -0.000 3.499 1.221) 3.706 3.735 ( -0.000 -0.436 6.080) 6.096 3.810 ( 0.000 -3.701 0.155) 3.705 3.862 ( -0.000 -3.094 2.043) 3.708 3.893 ( -0.000 3.117 2.504) 3.998 3.998 ( 0.000 -3.925 1.759) 4.301 4.110 ( 0.000 -0.609 -0.815) 1.017 4.275 ( -0.000 3.543 1.496) 3.846 4.502 ( 0.000 4.139 -3.000) 5.111 4.510 ( 0.000 -5.290 0.415) 5.306 4.871 ( -0.000 1.238 1.559) 1.991 5.041 ( 0.000 -11.457 0.551) 11.470 5.097 ( -0.000 14.553 4.419) 15.210 5.411 ( 0.000 -2.343 0.456) 2.387 5.522 ( -0.000 4.535 3.878) 5.967 6.116 ( -0.000 15.842 -5.979) 16.932 6.798 ( -0.000 -0.501 0.759) 0.910 6.891 ( 0.000 1.230 -3.287) 3.509 6.937 ( 0.000 -5.134 0.872) 5.207 7.218 ( 0.000 -6.259 -3.177) 7.020 7.479 ( -0.000 -5.821 15.045) 16.132 7.498 ( -0.000 6.473 1.957) 6.763 7.599 ( 0.000 -8.299 -7.883) 11.446 8.108 ( -0.000 15.127 -3.964) 15.638 10.896 ( 0.000 -1.866 -0.342) 1.898 10.902 ( 0.000 -1.432 0.277) 1.459 10.988 ( -0.000 -0.591 4.343) 4.383 11.035 ( -0.000 -1.412 3.214) 3.510 11.302 ( 0.000 -4.229 -0.334) 4.242 11.463 ( -0.000 2.142 4.670) 5.138 16.308 ( 0.000 -0.512 -0.073) 0.517 16.378 ( 0.000 0.990 -1.604) 1.885 23.729 ( 0.000 -5.977 3.426) 6.889 23.923 ( 0.000 -10.367 5.888) 11.922 24.338 ( 0.000 5.946 -4.697) 7.577 24.453 ( 0.000 0.778 -4.759) 4.822 24.717 ( 0.000 -8.094 1.885) 8.310 25.694 ( -0.000 19.952 -6.076) 20.857 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 2.188 -2.188 -14.646) 14.969 1.614 ( 2.639 -2.639 -24.057) 24.345 1.914 ( 2.071 -2.071 7.680) 8.219 2.117 ( 0.467 -0.467 -0.009) 0.661 2.166 ( 4.806 -4.806 -2.582) 7.270 2.295 ( -2.174 2.174 -4.524) 5.470 2.339 ( 0.495 -0.495 -12.648) 12.667 2.488 ( 0.947 -0.947 -2.251) 2.620 2.626 ( 0.644 -0.644 -4.232) 4.329 2.661 ( 0.223 -0.223 -3.868) 3.881 2.769 ( 3.243 -3.243 0.436) 4.607 2.798 ( 0.901 -0.901 -8.078) 8.177 2.984 ( 11.417 -11.417 -27.025) 31.481 3.377 ( -8.180 8.180 5.075) 12.633 3.518 ( -0.571 0.571 8.215) 8.255 3.593 ( -6.179 6.179 4.580) 9.866 3.667 ( -3.257 3.257 -0.483) 4.632 3.668 ( -0.082 0.082 0.633) 0.644 3.812 ( -2.307 2.307 0.631) 3.323 3.815 ( 2.646 -2.646 5.317) 6.502 3.980 ( 0.306 -0.306 -1.154) 1.232 4.038 ( 2.628 -2.628 -0.457) 3.744 4.126 ( 2.501 -2.501 4.184) 5.478 4.248 ( 5.878 -5.878 3.522) 9.028 4.450 ( -3.891 3.891 1.419) 5.683 4.518 ( -1.944 1.944 -2.240) 3.547 4.885 ( 0.128 -0.128 -9.491) 9.493 4.938 ( 6.071 -6.071 7.473) 11.383 5.333 ( -1.134 1.134 0.519) 1.686 5.340 ( -5.233 5.233 0.289) 7.406 5.560 ( -3.910 3.910 6.794) 8.760 6.345 ( -10.903 10.903 -1.751) 15.518 6.717 ( -1.243 1.243 -1.792) 2.511 6.908 ( 2.846 -2.846 1.879) 4.442 6.996 ( 3.132 -3.132 -3.007) 5.354 7.074 ( 0.899 -0.899 -3.457) 3.684 7.389 ( 7.652 -7.652 14.872) 18.393 7.502 ( 4.717 -4.717 -6.307) 9.181 7.570 ( -5.070 5.070 2.269) 7.520 8.280 ( -10.268 10.268 -4.645) 15.247 10.860 ( 0.881 -0.881 0.069) 1.248 10.892 ( 1.611 -1.611 0.038) 2.279 10.989 ( 0.137 -0.137 5.230) 5.233 11.016 ( 1.395 -1.395 4.063) 4.517 11.256 ( 2.609 -2.609 0.070) 3.690 11.487 ( -0.936 0.936 5.321) 5.483 16.303 ( 0.249 -0.249 -0.364) 0.506 16.389 ( -0.463 0.463 -1.823) 1.937 23.604 ( 0.143 -0.143 2.495) 2.503 23.851 ( 10.170 -10.170 5.395) 15.361 24.343 ( -5.355 5.355 -5.354) 9.275 24.560 ( 4.037 -4.037 -7.765) 9.638 24.593 ( 1.946 -1.946 4.565) 5.331 25.923 ( -12.662 12.662 -4.768) 18.531 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.000 3.044 2.268) 3.796 1.918 ( 0.000 3.022 -12.870) 13.220 2.036 ( -0.000 13.852 3.230) 14.223 2.188 ( -0.000 4.415 1.061) 4.541 2.338 ( 0.000 -3.886 2.293) 4.512 2.342 ( 0.000 4.559 -6.758) 8.152 2.403 ( -0.000 0.989 1.246) 1.591 2.413 ( 0.000 -2.517 -9.376) 9.708 2.578 ( 0.000 3.192 -5.998) 6.795 2.621 ( 0.000 -0.296 -3.293) 3.306 2.791 ( -0.000 -2.805 2.591) 3.818 2.858 ( -0.000 4.740 2.901) 5.557 3.126 ( -0.000 2.513 11.419) 11.692 3.186 ( 0.000 -3.152 -1.742) 3.602 3.357 ( -0.000 13.487 3.369) 13.901 3.500 ( -0.000 2.300 3.429) 4.129 3.630 ( -0.000 -1.066 3.598) 3.753 3.728 ( -0.000 2.602 4.689) 5.363 3.807 ( -0.000 -0.768 2.610) 2.721 3.948 ( 0.000 -9.451 -3.967) 10.249 4.013 ( 0.000 -6.854 -1.737) 7.071 4.164 ( 0.000 -1.816 -2.201) 2.854 4.177 ( -0.000 7.333 -4.120) 8.411 4.204 ( 0.000 -0.725 -10.688) 10.712 4.402 ( -0.000 2.132 0.595) 2.213 4.615 ( 0.000 -7.470 2.880) 8.006 4.765 ( -0.000 9.203 2.529) 9.544 4.768 ( -0.000 -6.557 8.190) 10.491 5.322 ( 0.000 -9.992 -3.452) 10.572 5.396 ( -0.000 3.694 -0.559) 3.736 5.441 ( -0.000 -1.717 2.759) 3.250 5.948 ( -0.000 12.839 -4.669) 13.662 6.784 ( -0.000 0.226 0.855) 0.884 6.896 ( -0.000 2.728 -1.529) 3.127 7.068 ( 0.000 -9.041 0.281) 9.045 7.234 ( -0.000 7.307 0.207) 7.310 7.332 ( -0.000 -0.751 7.203) 7.242 7.496 ( 0.000 -8.180 -0.178) 8.182 7.855 ( -0.000 14.323 -1.190) 14.372 7.939 ( 0.000 -9.491 -8.233) 12.564 10.879 ( -0.000 0.276 2.875) 2.889 10.925 ( 0.000 -0.302 -0.460) 0.550 11.009 ( 0.000 -3.940 -0.752) 4.011 11.032 ( 0.000 -2.619 1.345) 2.945 11.352 ( -0.000 1.973 2.761) 3.394 11.411 ( 0.000 -5.544 -0.771) 5.597 16.312 ( -0.000 -0.202 0.325) 0.383 16.373 ( -0.000 1.682 -0.668) 1.810 23.798 ( 0.000 -6.750 2.693) 7.268 24.013 ( 0.000 -6.932 2.829) 7.487 24.249 ( -0.000 8.554 -1.498) 8.684 24.495 ( 0.000 0.086 -1.667) 1.670 24.875 ( 0.000 -8.448 0.366) 8.456 25.396 ( -0.000 18.287 -3.254) 18.574 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 1.332 -7.063 3.818) 8.138 1.948 ( 2.611 -1.988 -7.939) 8.591 2.067 ( -2.893 -2.636 -10.659) 11.354 2.157 ( -6.930 3.589 0.454) 7.817 2.255 ( 3.359 -3.163 0.362) 4.628 2.305 ( -3.145 1.497 -6.862) 7.696 2.485 ( 0.801 5.179 -1.342) 5.410 2.549 ( 3.341 2.961 -0.053) 4.465 2.600 ( -3.739 2.127 -9.389) 10.328 2.734 ( 7.450 -0.970 -3.733) 8.389 2.833 ( 3.474 -1.434 -0.519) 3.794 2.911 ( -0.479 6.743 -1.965) 7.039 3.099 ( -8.303 2.468 2.950) 9.151 3.242 ( 1.234 6.554 10.500) 12.439 3.432 ( -4.332 -0.865 4.813) 6.533 3.510 ( -4.158 -0.031 -0.668) 4.212 3.563 ( -8.211 1.292 5.511) 9.973 3.749 ( 0.826 4.557 -0.454) 4.654 3.793 ( 5.669 -8.848 -8.761) 13.682 3.894 ( 3.453 -6.027 -1.016) 7.020 4.011 ( 8.382 1.111 1.916) 8.670 4.074 ( 5.904 -5.390 -7.256) 10.797 4.174 ( 1.793 -2.554 -2.597) 4.060 4.276 ( -1.240 4.959 -2.225) 5.575 4.409 ( -3.856 -6.980 3.889) 8.871 4.472 ( -4.445 4.764 0.282) 6.522 4.703 ( -1.388 0.180 11.238) 11.325 5.067 ( 3.370 13.044 1.610) 13.568 5.222 ( 7.274 -8.180 -4.771) 11.941 5.334 ( -8.383 -0.185 -0.056) 8.385 5.455 ( 0.281 0.444 2.504) 2.558 6.185 ( -0.442 9.075 -2.854) 9.523 6.770 ( -1.124 -1.300 -1.974) 2.617 6.921 ( 0.569 -4.167 2.585) 4.937 7.009 ( 4.987 4.159 -1.611) 6.691 7.213 ( -3.088 -6.227 0.977) 7.019 7.304 ( 1.725 -3.785 5.620) 6.992 7.409 ( -5.218 6.086 1.474) 8.151 7.766 ( 3.355 -9.299 -5.968) 11.548 8.088 ( -7.236 14.300 -2.066) 16.159 10.876 ( -0.367 -0.442 1.166) 1.299 10.914 ( 0.957 -1.074 0.833) 1.663 10.934 ( 0.091 -2.110 1.004) 2.338 11.009 ( 2.663 -3.219 1.732) 4.522 11.335 ( 2.845 -4.892 -0.328) 5.669 11.382 ( -0.498 1.364 3.185) 3.501 16.310 ( 0.050 -0.104 0.035) 0.121 16.399 ( -0.414 1.180 -0.908) 1.545 23.606 ( -3.739 -3.682 1.808) 5.550 23.966 ( 9.066 -9.228 3.243) 13.337 24.301 ( -7.840 7.277 -3.057) 11.125 24.526 ( 1.648 -0.559 3.666) 4.058 24.795 ( 5.963 -6.511 -4.648) 9.978 25.695 ( -7.691 16.759 -3.135) 18.704 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 0.000 -27.180) 27.180 1.058 ( 0.000 0.000 -27.180) 27.180 1.770 ( 0.000 0.000 -45.688) 45.688 1.993 ( 0.000 0.000 -16.228) 16.228 1.993 ( 0.000 0.000 -16.228) 16.228 2.172 ( -0.000 -0.000 1.635) 1.635 2.172 ( -0.000 -0.000 1.635) 1.635 2.181 ( -0.000 -0.000 14.458) 14.458 2.459 ( 0.000 0.000 -0.874) 0.874 2.611 ( 0.000 0.000 -1.651) 1.651 2.611 ( 0.000 0.000 -1.651) 1.651 2.682 ( 0.000 0.000 -4.246) 4.246 2.682 ( 0.000 0.000 -4.246) 4.246 3.552 ( 0.000 0.000 -0.299) 0.299 3.664 ( 0.000 0.000 -4.191) 4.191 3.676 ( -0.000 -0.000 5.989) 5.989 3.676 ( -0.000 -0.000 5.989) 5.989 3.777 ( 0.000 0.000 -2.887) 2.887 3.910 ( -0.000 -0.000 0.844) 0.844 3.910 ( -0.000 -0.000 0.844) 0.844 3.925 ( 0.000 0.000 -0.543) 0.543 3.985 ( -0.000 -0.000 0.731) 0.731 4.218 ( -0.000 -0.000 6.957) 6.957 4.218 ( -0.000 -0.000 6.957) 6.957 4.394 ( 0.000 0.000 -19.010) 19.010 4.554 ( -0.000 -0.000 1.637) 1.637 4.554 ( -0.000 -0.000 1.637) 1.637 5.081 ( -0.000 -0.000 6.711) 6.711 5.292 ( 0.000 0.000 -2.384) 2.384 5.457 ( -0.000 -0.000 0.729) 0.729 5.860 ( -0.000 -0.000 8.734) 8.734 6.755 ( 0.000 0.000 -0.703) 0.703 6.755 ( 0.000 0.000 -0.703) 0.703 6.834 ( -0.000 -0.000 0.499) 0.499 6.963 ( 0.000 0.000 -3.527) 3.527 6.963 ( 0.000 0.000 -3.527) 3.527 7.306 ( 0.000 0.000 -4.776) 4.776 7.314 ( -0.000 -0.000 19.679) 19.679 7.716 ( -0.000 -0.000 1.966) 1.966 8.423 ( 0.000 0.000 -6.703) 6.703 10.840 ( -0.000 -0.000 0.064) 0.064 10.840 ( -0.000 -0.000 0.064) 0.064 11.085 ( -0.000 -0.000 4.973) 4.973 11.085 ( -0.000 -0.000 4.973) 4.973 11.210 ( -0.000 -0.000 0.596) 0.596 11.614 ( -0.000 -0.000 5.424) 5.424 16.285 ( 0.000 0.000 -0.677) 0.677 16.360 ( 0.000 0.000 -2.105) 2.105 23.647 ( -0.000 -0.000 2.530) 2.530 23.647 ( -0.000 -0.000 2.530) 2.530 24.346 ( 0.000 0.000 -6.877) 6.877 24.346 ( 0.000 0.000 -6.877) 6.877 24.609 ( -0.000 -0.000 3.703) 3.703 26.200 ( 0.000 0.000 -1.032) 1.032 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 5.826 5.826 -8.279) 11.680 2.038 ( -0.832 -0.832 3.895) 4.069 2.092 ( 2.287 2.287 -8.969) 9.534 2.127 ( -6.985 -6.985 -6.705) 11.938 2.145 ( 12.686 12.686 3.586) 18.296 2.180 ( -2.990 -2.990 3.318) 5.374 2.334 ( 4.527 4.527 -2.721) 6.956 2.476 ( 0.189 0.189 -3.690) 3.700 2.518 ( -1.049 -1.049 0.046) 1.484 2.544 ( -3.242 -3.242 -8.365) 9.540 2.591 ( -7.576 -7.576 9.642) 14.414 2.750 ( 1.202 1.202 14.051) 14.153 3.195 ( -2.958 -2.958 -7.926) 8.962 3.310 ( 0.423 0.423 6.781) 6.808 3.518 ( 0.988 0.988 -0.340) 1.439 3.530 ( 0.319 0.319 -0.393) 0.599 3.559 ( -0.988 -0.988 -2.043) 2.476 3.651 ( -1.992 -1.992 3.174) 4.243 3.771 ( 7.209 7.209 -8.031) 12.978 3.935 ( -2.135 -2.135 -4.323) 5.273 4.096 ( 5.159 5.159 -2.748) 7.796 4.139 ( -0.405 -0.405 2.503) 2.568 4.158 ( 3.068 3.068 2.607) 5.062 4.221 ( -0.754 -0.754 2.556) 2.770 4.433 ( -3.420 -3.420 -2.535) 5.460 4.515 ( -5.063 -5.063 6.499) 9.670 4.837 ( 3.445 3.445 -1.885) 5.224 4.915 ( -0.845 -0.845 1.841) 2.195 5.259 ( -3.461 -3.461 -5.788) 7.580 5.404 ( 0.350 0.350 13.133) 13.143 6.006 ( 4.629 4.629 -8.642) 10.841 6.046 ( 8.908 8.908 3.134) 12.982 6.587 ( -0.451 -0.451 -3.579) 3.635 6.762 ( -7.900 -7.900 3.292) 11.647 7.110 ( -2.168 -2.168 -3.723) 4.823 7.152 ( 0.843 0.843 3.178) 3.394 7.243 ( 1.890 1.890 -2.090) 3.393 7.336 ( -5.310 -5.310 0.335) 7.517 7.700 ( 1.743 1.743 -8.542) 8.891 7.913 ( -0.604 -0.604 10.900) 10.933 10.904 ( -0.217 -0.217 -1.707) 1.735 10.927 ( 0.286 0.286 1.166) 1.234 11.037 ( -0.382 -0.382 -3.133) 3.180 11.098 ( 0.167 0.167 3.586) 3.594 11.396 ( 0.827 0.827 -4.424) 4.576 11.506 ( -0.702 -0.702 5.276) 5.368 16.334 ( -0.124 -0.124 -1.007) 1.023 16.345 ( 0.337 0.337 0.691) 0.839 23.651 ( -3.684 -3.684 -3.219) 6.124 23.671 ( 0.062 0.062 3.200) 3.201 24.696 ( 1.947 1.947 -12.586) 12.884 24.714 ( 3.538 3.538 -5.858) 7.705 24.936 ( 1.714 1.714 9.361) 9.669 25.012 ( -4.133 -4.133 8.097) 9.986 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -0.000 16.835 0.000) 16.835 1.608 ( -0.000 22.828 0.000) 22.828 1.880 ( -0.000 9.342 0.000) 9.342 2.020 ( -0.000 10.513 0.000) 10.513 2.214 ( -0.000 20.976 0.000) 20.976 2.375 ( 0.000 -3.434 -0.000) 3.434 2.442 ( 0.000 -0.302 -0.000) 0.302 2.481 ( 0.000 -4.810 -0.000) 4.810 2.538 ( -0.000 5.629 0.000) 5.629 2.603 ( -0.000 1.455 0.000) 1.455 2.684 ( -0.000 5.962 0.000) 5.962 2.714 ( -0.000 8.207 0.000) 8.207 3.131 ( -0.000 7.341 0.000) 7.341 3.133 ( 0.000 -12.016 -0.000) 12.016 3.395 ( 0.000 -9.960 -0.000) 9.960 3.397 ( -0.000 0.494 0.000) 0.494 3.611 ( 0.000 -3.105 -0.000) 3.105 3.658 ( -0.000 0.707 0.000) 0.707 3.782 ( 0.000 -1.123 -0.000) 1.123 4.005 ( -0.000 10.792 0.000) 10.792 4.092 ( -0.000 5.881 0.000) 5.881 4.165 ( 0.000 -5.771 -0.000) 5.771 4.177 ( -0.000 0.975 0.000) 0.975 4.212 ( 0.000 -6.451 -0.000) 6.451 4.464 ( -0.000 0.948 0.000) 0.948 4.636 ( -0.000 4.979 0.000) 4.979 4.707 ( 0.000 -5.634 -0.000) 5.634 4.973 ( 0.000 -16.625 -0.000) 16.625 5.392 ( -0.000 0.792 0.000) 0.792 5.397 ( 0.000 -1.091 -0.000) 1.091 5.547 ( 0.000 -9.514 -0.000) 9.514 5.727 ( -0.000 13.451 0.000) 13.451 6.767 ( -0.000 0.360 0.000) 0.360 6.856 ( -0.000 2.136 0.000) 2.136 7.079 ( -0.000 7.110 0.000) 7.110 7.233 ( -0.000 4.339 0.000) 4.339 7.268 ( 0.000 -9.571 -0.000) 9.571 7.612 ( -0.000 9.924 0.000) 9.924 7.687 ( 0.000 -10.384 -0.000) 10.384 8.210 ( 0.000 -7.808 -0.000) 7.808 10.839 ( -0.000 0.249 0.000) 0.249 10.916 ( -0.000 1.299 0.000) 1.299 11.086 ( 0.000 -3.099 -0.000) 3.099 11.105 ( 0.000 -3.969 -0.000) 3.969 11.285 ( -0.000 2.027 0.000) 2.027 11.535 ( 0.000 -5.585 -0.000) 5.585 16.310 ( 0.000 -0.078 -0.000) 0.078 16.341 ( -0.000 1.906 0.000) 1.906 23.909 ( 0.000 -7.065 -0.000) 7.065 24.065 ( -0.000 9.936 0.000) 9.936 24.106 ( 0.000 -4.492 -0.000) 4.492 24.527 ( 0.000 -0.809 -0.000) 0.809 25.008 ( 0.000 -6.140 -0.000) 6.140 25.098 ( -0.000 14.314 0.000) 14.314 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 6.224 -1.751 -0.000) 6.466 1.931 ( -5.906 15.200 -0.000) 16.307 2.036 ( -2.042 7.529 -0.000) 7.801 2.194 ( -2.219 -0.767 0.000) 2.348 2.221 ( -5.736 1.857 0.000) 6.030 2.305 ( -1.125 -0.521 0.000) 1.240 2.440 ( -1.846 2.531 0.000) 3.133 2.519 ( -0.328 1.619 -0.000) 1.652 2.631 ( -7.937 8.034 0.000) 11.293 2.647 ( -0.849 7.971 -0.000) 8.016 2.759 ( 4.174 4.300 -0.000) 5.993 2.920 ( 9.358 -2.218 -0.000) 9.617 3.016 ( 2.203 -1.483 -0.000) 2.655 3.234 ( 3.494 -9.902 0.000) 10.501 3.320 ( 0.691 6.461 -0.000) 6.498 3.491 ( 0.740 1.226 -0.000) 1.432 3.503 ( -9.963 -1.980 0.000) 10.158 3.638 ( 3.110 5.289 -0.000) 6.136 3.921 ( 8.376 2.322 -0.000) 8.692 3.968 ( -0.459 -4.487 0.000) 4.510 4.069 ( 3.294 -6.340 -0.000) 7.145 4.107 ( -5.296 7.306 0.000) 9.024 4.182 ( -3.956 2.800 0.000) 4.847 4.250 ( -7.245 12.487 0.000) 14.436 4.445 ( -0.560 -4.869 0.000) 4.901 4.578 ( 2.275 -6.566 0.000) 6.949 4.653 ( 2.676 -14.734 0.000) 14.975 4.917 ( 11.919 1.830 -0.000) 12.058 5.310 ( -6.878 0.143 0.000) 6.880 5.406 ( -0.534 1.123 -0.000) 1.244 5.447 ( 7.013 -7.849 -0.000) 10.526 6.018 ( 2.438 11.745 -0.000) 11.996 6.798 ( 1.797 -0.351 -0.000) 1.831 6.903 ( -1.332 7.106 -0.000) 7.229 7.037 ( -2.793 -9.283 0.000) 9.694 7.226 ( -0.548 4.348 -0.000) 4.383 7.250 ( -1.098 0.912 0.000) 1.427 7.439 ( -5.356 -7.868 0.000) 9.518 7.821 ( -4.340 13.537 -0.000) 14.216 8.029 ( 1.049 -9.816 0.000) 9.871 10.849 ( 0.155 0.440 -0.000) 0.467 10.937 ( 0.481 0.160 -0.000) 0.507 10.978 ( -1.483 -3.737 0.000) 4.021 11.071 ( 2.755 -3.661 -0.000) 4.582 11.322 ( -0.154 1.620 -0.000) 1.627 11.452 ( 3.052 -6.048 -0.000) 6.775 16.309 ( -0.007 -0.018 0.000) 0.019 16.378 ( -0.138 1.658 -0.000) 1.664 23.681 ( -5.936 -5.659 0.000) 8.201 24.103 ( 8.674 -7.171 -0.000) 11.254 24.150 ( -9.566 9.773 0.000) 13.676 24.507 ( 0.194 -1.041 0.000) 1.059 24.970 ( 7.447 -6.386 -0.000) 9.810 25.391 ( -3.440 16.149 -0.000) 16.511 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 4.979 -4.979 -0.000) 7.042 1.989 ( -7.121 7.121 0.000) 10.071 2.068 ( 6.761 -6.761 -0.000) 9.562 2.169 ( -10.080 10.080 0.000) 14.255 2.254 ( -0.294 0.294 0.000) 0.416 2.327 ( -2.610 2.610 0.000) 3.691 2.424 ( 0.058 -0.058 -0.000) 0.082 2.501 ( -1.471 1.471 0.000) 2.080 2.607 ( -14.963 14.963 0.000) 21.161 2.834 ( -4.804 4.804 0.000) 6.794 2.872 ( 4.889 -4.889 -0.000) 6.914 2.970 ( -3.997 3.997 0.000) 5.653 2.984 ( 8.012 -8.012 -0.000) 11.331 3.246 ( 8.615 -8.615 -0.000) 12.183 3.288 ( -5.359 5.359 0.000) 7.579 3.418 ( -3.070 3.070 0.000) 4.342 3.421 ( 2.367 -2.367 -0.000) 3.348 3.736 ( -2.331 2.331 0.000) 3.297 3.968 ( 5.087 -5.087 -0.000) 7.195 4.014 ( 5.962 -5.962 -0.000) 8.431 4.132 ( 2.588 -2.588 -0.000) 3.660 4.146 ( -6.959 6.959 0.000) 9.841 4.228 ( -1.852 1.852 0.000) 2.619 4.285 ( -13.605 13.605 0.000) 19.240 4.293 ( 2.426 -2.426 -0.000) 3.431 4.514 ( 9.203 -9.203 -0.000) 13.015 4.557 ( 6.336 -6.336 -0.000) 8.960 5.043 ( -7.834 7.834 0.000) 11.078 5.235 ( 4.669 -4.669 -0.000) 6.603 5.412 ( -1.045 1.045 0.000) 1.478 5.451 ( 9.011 -9.011 -0.000) 12.743 6.192 ( -2.842 2.842 0.000) 4.020 6.811 ( 0.461 -0.461 -0.000) 0.652 6.884 ( 1.254 -1.254 -0.000) 1.774 7.054 ( -7.228 7.228 0.000) 10.222 7.154 ( 2.589 -2.589 -0.000) 3.662 7.269 ( 0.952 -0.952 -0.000) 1.346 7.297 ( -3.832 3.832 0.000) 5.419 7.921 ( -10.525 10.525 0.000) 14.885 7.929 ( 6.645 -6.645 -0.000) 9.398 10.856 ( -0.207 0.207 0.000) 0.292 10.921 ( 1.379 -1.379 -0.000) 1.951 10.942 ( 0.657 -0.657 -0.000) 0.929 11.062 ( 3.390 -3.390 -0.000) 4.794 11.337 ( -0.860 0.860 0.000) 1.216 11.420 ( 4.878 -4.878 -0.000) 6.898 16.309 ( -0.015 0.015 0.000) 0.021 16.394 ( -0.877 0.877 0.000) 1.241 23.552 ( -0.000 0.000 0.000) 0.000 24.121 ( 8.852 -8.852 -0.000) 12.518 24.143 ( -9.973 9.973 0.000) 14.104 24.499 ( 0.753 -0.753 -0.000) 1.065 24.989 ( 7.187 -7.187 -0.000) 10.163 25.529 ( -11.356 11.356 0.000) 16.059 ======================= Grid point 118 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.000 -1.170 -23.000) 23.029 1.599 ( 0.000 -7.293 -17.282) 18.758 1.896 ( -0.000 -2.887 10.899) 11.275 2.092 ( 0.000 -0.411 -2.701) 2.732 2.140 ( 0.000 -3.212 -0.190) 3.218 2.322 ( 0.000 0.423 -10.670) 10.679 2.329 ( 0.000 -0.725 -9.852) 9.879 2.467 ( 0.000 0.906 -3.118) 3.247 2.593 ( 0.000 1.317 -10.544) 10.626 2.659 ( 0.000 0.532 -1.697) 1.779 2.748 ( 0.000 -4.716 -5.688) 7.388 2.775 ( 0.000 -0.153 -6.374) 6.376 2.874 ( 0.000 -13.819 -23.905) 27.612 3.466 ( -0.000 3.837 7.055) 8.031 3.500 ( -0.000 4.002 8.157) 9.086 3.654 ( -0.000 3.114 2.389) 3.924 3.673 ( 0.000 -2.789 -1.030) 2.973 3.760 ( 0.000 0.696 -2.062) 2.176 3.792 ( -0.000 5.945 2.788) 6.566 3.886 ( -0.000 2.695 2.397) 3.607 3.928 ( -0.000 1.457 0.295) 1.486 3.984 ( -0.000 0.537 2.206) 2.271 4.077 ( -0.000 -2.120 4.933) 5.370 4.195 ( 0.000 -9.174 5.035) 10.465 4.497 ( -0.000 2.238 1.025) 2.462 4.540 ( 0.000 -0.349 -0.327) 0.478 4.805 ( 0.000 -8.914 -8.379) 12.234 4.946 ( -0.000 3.211 2.712) 4.203 5.325 ( -0.000 4.725 -0.505) 4.752 5.401 ( -0.000 3.090 -0.656) 3.159 5.621 ( -0.000 5.486 7.332) 9.157 6.463 ( -0.000 18.757 0.546) 18.765 6.781 ( 0.000 -1.229 0.281) 1.261 6.852 ( 0.000 -2.428 1.197) 2.707 6.924 ( 0.000 0.954 -2.690) 2.855 7.095 ( 0.000 -5.098 -4.244) 6.633 7.282 ( -0.000 -13.587 14.224) 19.670 7.455 ( 0.000 -5.422 -5.848) 7.975 7.623 ( -0.000 4.866 2.328) 5.394 8.392 ( -0.000 11.978 -4.586) 12.826 10.857 ( 0.000 -1.654 -0.168) 1.663 10.866 ( 0.000 -2.073 0.321) 2.098 10.985 ( -0.000 0.132 5.116) 5.118 11.003 ( -0.000 -1.488 4.847) 5.070 11.229 ( 0.000 -2.824 0.378) 2.849 11.496 ( -0.000 1.179 5.394) 5.521 16.301 ( 0.000 -0.246 -0.511) 0.567 16.394 ( 0.000 0.547 -1.944) 2.019 23.635 ( -0.000 -3.332 2.635) 4.248 23.708 ( 0.000 -9.626 4.234) 10.516 24.438 ( 0.000 3.677 -6.289) 7.285 24.465 ( 0.000 0.621 -4.790) 4.830 24.589 ( 0.000 -4.723 1.919) 5.098 26.058 ( -0.000 14.921 -3.395) 15.303 ======================= Grid point 132 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -0.000 -5.839 6.727) 8.908 1.928 ( 0.000 -2.087 -15.191) 15.334 2.119 ( 0.000 -10.072 -0.040) 10.072 2.190 ( 0.000 -1.611 -5.008) 5.261 2.287 ( -0.000 5.392 3.886) 6.647 2.329 ( 0.000 -4.107 -14.163) 14.747 2.448 ( 0.000 3.276 -7.946) 8.595 2.498 ( -0.000 4.638 3.116) 5.587 2.634 ( -0.000 2.194 -1.182) 2.492 2.639 ( 0.000 3.117 -7.190) 7.836 2.829 ( -0.000 4.800 -1.316) 4.977 2.882 ( 0.000 -0.859 -5.573) 5.639 3.204 ( -0.000 6.268 10.284) 12.044 3.220 ( -0.000 5.308 7.563) 9.240 3.502 ( -0.000 -0.020 6.858) 6.858 3.564 ( 0.000 1.861 -4.746) 5.098 3.680 ( -0.000 7.472 -0.817) 7.516 3.741 ( 0.000 -7.968 -8.652) 11.762 3.794 ( -0.000 2.020 6.676) 6.975 3.807 ( -0.000 0.688 0.778) 1.038 3.861 ( 0.000 -7.929 -0.878) 7.978 4.001 ( 0.000 -7.898 -4.423) 9.052 4.154 ( 0.000 -3.226 -4.177) 5.278 4.285 ( 0.000 -0.287 -2.781) 2.795 4.465 ( -0.000 -4.501 4.189) 6.149 4.517 ( -0.000 1.249 1.798) 2.189 4.718 ( -0.000 1.959 11.954) 12.114 5.025 ( -0.000 15.861 2.995) 16.141 5.144 ( 0.000 -5.703 -7.672) 9.559 5.416 ( 0.000 -0.048 -0.886) 0.887 5.469 ( -0.000 2.654 1.993) 3.319 6.188 ( -0.000 11.061 -2.081) 11.255 6.786 ( -0.000 -0.128 0.498) 0.514 6.913 ( 0.000 -5.700 0.658) 5.738 6.950 ( 0.000 1.645 -1.924) 2.531 7.259 ( -0.000 -6.314 8.316) 10.441 7.267 ( 0.000 -4.867 -1.942) 5.240 7.465 ( -0.000 5.623 1.446) 5.806 7.734 ( 0.000 -10.408 -5.953) 11.990 8.165 ( -0.000 16.038 -2.144) 16.181 10.883 ( -0.000 -0.015 2.094) 2.095 10.903 ( 0.000 -1.749 -0.549) 1.833 10.934 ( 0.000 -3.267 0.675) 3.336 10.977 ( -0.000 -2.854 2.978) 4.125 11.305 ( 0.000 -4.970 -0.037) 4.970 11.387 ( -0.000 1.521 3.197) 3.541 16.309 ( 0.000 -0.094 -0.043) 0.103 16.403 ( 0.000 1.324 -0.977) 1.646 23.677 ( 0.000 -5.242 2.111) 5.651 23.837 ( 0.000 -9.988 3.285) 10.514 24.415 ( -0.000 7.520 -3.216) 8.179 24.488 ( 0.000 -0.609 0.324) 0.690 24.724 ( 0.000 -6.573 -1.992) 6.868 25.776 ( -0.000 18.842 -2.850) 19.057 ======================= Grid point 133 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 2.564 -2.564 7.189) 8.051 1.868 ( 3.816 -3.816 -1.345) 5.562 1.994 ( 6.116 -6.116 -12.871) 15.508 2.193 ( -2.050 2.050 -7.102) 7.671 2.210 ( 0.748 -0.748 -7.814) 7.886 2.354 ( -3.181 3.181 -2.947) 5.378 2.534 ( 0.252 -0.252 -1.944) 1.976 2.540 ( 3.098 -3.098 -4.168) 6.047 2.659 ( -1.704 1.704 -0.154) 2.415 2.709 ( 2.555 -2.555 -0.750) 3.690 2.807 ( -3.208 3.208 -6.410) 7.853 2.977 ( 0.028 -0.028 -9.839) 9.839 3.216 ( -6.358 6.358 7.850) 11.936 3.373 ( 0.330 -0.330 5.955) 5.974 3.460 ( -8.547 8.547 7.853) 14.415 3.489 ( 4.384 -4.384 -18.473) 19.486 3.619 ( -5.293 5.293 5.593) 9.344 3.682 ( -1.102 1.102 -4.144) 4.427 3.773 ( 4.654 -4.654 0.625) 6.612 3.814 ( -2.182 2.182 -0.425) 3.115 4.009 ( 3.634 -3.634 1.843) 5.460 4.016 ( 1.833 -1.833 -4.002) 4.769 4.098 ( 4.339 -4.339 0.044) 6.137 4.175 ( 7.460 -7.460 3.219) 11.030 4.432 ( -3.741 3.741 0.573) 5.322 4.483 ( 1.282 -1.282 7.008) 7.239 4.726 ( 2.172 -2.172 10.104) 10.561 5.142 ( -1.881 1.881 -12.214) 12.500 5.316 ( -4.725 4.725 1.325) 6.812 5.345 ( -5.704 5.704 -0.796) 8.106 5.472 ( -1.590 1.590 2.538) 3.391 6.332 ( -5.654 5.654 2.477) 8.371 6.754 ( -0.139 0.139 -2.098) 2.108 6.866 ( 1.914 -1.914 2.376) 3.601 7.006 ( 5.532 -5.532 2.297) 8.153 7.133 ( 0.263 -0.263 -2.565) 2.592 7.209 ( 4.371 -4.371 3.893) 7.306 7.532 ( -4.933 4.933 1.654) 7.170 7.609 ( 5.715 -5.715 -4.593) 9.296 8.345 ( -10.277 10.277 -2.317) 14.718 10.859 ( 0.756 -0.756 -0.059) 1.071 10.894 ( 1.765 -1.765 -0.283) 2.513 10.905 ( 0.248 -0.248 3.508) 3.525 10.949 ( 2.421 -2.421 2.949) 4.519 11.253 ( 3.023 -3.023 0.178) 4.279 11.403 ( -0.745 0.745 3.432) 3.590 16.309 ( 0.023 -0.023 -0.220) 0.222 16.417 ( -0.644 0.644 -1.109) 1.435 23.567 ( 0.030 -0.030 1.482) 1.482 23.774 ( 9.081 -9.081 2.890) 13.164 24.428 ( -4.951 4.951 -3.544) 7.847 24.520 ( -0.153 0.153 3.059) 3.067 24.680 ( 4.860 -4.860 -4.788) 8.376 25.985 ( -11.187 11.187 -2.143) 15.965 ======================= Grid point 146 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -0.000 0.546 0.000) 0.546 2.005 ( -0.000 16.375 0.000) 16.375 2.066 ( -0.000 7.689 0.000) 7.689 2.174 ( -0.000 3.273 0.000) 3.273 2.316 ( 0.000 -1.744 -0.000) 1.744 2.373 ( 0.000 -4.717 -0.000) 4.717 2.458 ( -0.000 5.270 0.000) 5.270 2.484 ( -0.000 3.871 0.000) 3.871 2.637 ( -0.000 4.279 0.000) 4.279 2.661 ( -0.000 5.292 0.000) 5.292 2.782 ( 0.000 -2.505 -0.000) 2.505 2.828 ( -0.000 8.142 0.000) 8.142 2.962 ( 0.000 -2.735 -0.000) 2.735 3.205 ( 0.000 -8.452 -0.000) 8.452 3.328 ( -0.000 10.817 0.000) 10.817 3.461 ( -0.000 5.584 0.000) 5.584 3.600 ( -0.000 1.268 0.000) 1.268 3.677 ( -0.000 1.156 0.000) 1.156 3.775 ( -0.000 0.406 0.000) 0.406 3.973 ( 0.000 -8.358 -0.000) 8.358 4.032 ( 0.000 -7.460 -0.000) 7.460 4.184 ( 0.000 -2.418 -0.000) 2.418 4.232 ( -0.000 8.129 0.000) 8.129 4.330 ( -0.000 14.337 0.000) 14.337 4.441 ( 0.000 -3.462 -0.000) 3.462 4.563 ( 0.000 -8.839 -0.000) 8.839 4.635 ( 0.000 -16.095 -0.000) 16.095 4.751 ( -0.000 8.155 0.000) 8.155 5.359 ( 0.000 -9.149 -0.000) 9.149 5.406 ( -0.000 1.489 0.000) 1.489 5.412 ( -0.000 1.234 0.000) 1.234 5.993 ( -0.000 12.566 0.000) 12.566 6.776 ( -0.000 0.426 0.000) 0.426 6.911 ( -0.000 3.267 0.000) 3.267 7.065 ( 0.000 -9.691 -0.000) 9.691 7.231 ( -0.000 7.539 0.000) 7.539 7.263 ( 0.000 -1.494 -0.000) 1.494 7.497 ( 0.000 -8.107 -0.000) 8.107 7.867 ( -0.000 14.912 0.000) 14.912 8.022 ( 0.000 -10.834 -0.000) 10.834 10.847 ( -0.000 0.470 0.000) 0.470 10.932 ( -0.000 0.121 0.000) 0.121 11.016 ( 0.000 -3.839 -0.000) 3.839 11.020 ( 0.000 -4.454 -0.000) 4.454 11.324 ( -0.000 1.810 0.000) 1.810 11.419 ( 0.000 -5.956 -0.000) 5.956 16.309 ( 0.000 -0.016 -0.000) 0.016 16.379 ( -0.000 1.846 0.000) 1.846 23.772 ( 0.000 -6.511 -0.000) 6.511 23.984 ( 0.000 -7.758 -0.000) 7.758 24.266 ( -0.000 9.844 0.000) 9.844 24.505 ( 0.000 -1.272 -0.000) 1.272 24.877 ( 0.000 -6.738 -0.000) 6.738 25.427 ( -0.000 18.291 0.000) 18.291 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 3.234 -8.424 0.000) 9.023 1.993 ( -0.726 -7.209 0.000) 7.245 2.138 ( -7.511 6.794 0.000) 10.127 2.203 ( 3.934 -3.125 -0.000) 5.024 2.344 ( 0.677 3.682 -0.000) 3.743 2.351 ( -5.676 10.253 0.000) 11.720 2.451 ( -2.913 -1.148 0.000) 3.131 2.539 ( -1.598 0.591 0.000) 1.704 2.729 ( 5.919 -2.449 -0.000) 6.405 2.802 ( 7.240 -2.683 -0.000) 7.721 2.822 ( 2.262 6.182 -0.000) 6.583 2.916 ( -8.987 9.741 0.000) 13.254 3.061 ( -2.803 0.010 0.000) 2.803 3.117 ( 3.263 6.413 -0.000) 7.195 3.392 ( -0.858 -1.315 0.000) 1.570 3.486 ( -12.405 0.195 0.000) 12.406 3.507 ( -4.941 3.767 0.000) 6.213 3.754 ( 1.120 4.752 -0.000) 4.883 3.871 ( 4.041 -4.325 -0.000) 5.919 3.900 ( 4.931 -6.379 -0.000) 8.063 3.995 ( 9.339 0.817 -0.000) 9.375 4.147 ( 4.946 -2.285 -0.000) 5.449 4.301 ( -1.595 -9.143 0.000) 9.281 4.308 ( -5.073 6.564 0.000) 8.296 4.390 ( 1.942 -9.375 0.000) 9.574 4.428 ( 5.810 -8.424 -0.000) 10.233 4.521 ( -7.960 11.494 0.000) 13.981 5.053 ( 4.685 11.741 -0.000) 12.641 5.268 ( 2.203 -4.451 -0.000) 4.966 5.345 ( -5.780 -1.065 0.000) 5.877 5.431 ( -0.727 1.274 0.000) 1.467 6.210 ( 0.287 7.046 -0.000) 7.052 6.794 ( 1.127 -0.262 -0.000) 1.157 6.891 ( -1.148 -5.007 0.000) 5.137 7.023 ( 4.519 3.651 -0.000) 5.810 7.177 ( -0.718 -4.348 0.000) 4.407 7.278 ( -0.946 -4.757 0.000) 4.850 7.395 ( -5.132 5.957 0.000) 7.863 7.825 ( 3.408 -10.148 0.000) 10.705 8.108 ( -7.334 14.591 0.000) 16.330 10.858 ( 0.046 0.434 -0.000) 0.437 10.910 ( -0.323 -2.984 0.000) 3.002 10.927 ( 0.699 -1.054 -0.000) 1.265 10.992 ( 3.367 -4.093 -0.000) 5.300 11.337 ( 3.121 -5.243 -0.000) 6.102 11.351 ( -0.470 1.230 -0.000) 1.317 16.309 ( -0.025 0.048 0.000) 0.054 16.408 ( -0.478 1.300 -0.000) 1.385 23.589 ( -3.565 -3.441 0.000) 4.955 23.934 ( 9.321 -9.464 -0.000) 13.283 24.336 ( -8.850 8.620 0.000) 12.354 24.485 ( 0.544 -1.126 -0.000) 1.251 24.841 ( 7.166 -6.281 -0.000) 9.530 25.724 ( -7.434 16.390 -0.000) 17.997 ======================= Grid point 157 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.000 0.000 -21.480) 21.480 1.519 ( 0.000 0.000 -21.480) 21.480 1.870 ( -0.000 -0.000 18.362) 18.362 2.107 ( 0.000 0.000 -0.827) 0.827 2.107 ( 0.000 0.000 -0.827) 0.827 2.323 ( 0.000 0.000 -12.423) 12.423 2.323 ( 0.000 0.000 -12.423) 12.423 2.476 ( 0.000 0.000 -0.858) 0.858 2.577 ( 0.000 0.000 -41.271) 41.271 2.655 ( 0.000 0.000 -2.817) 2.817 2.655 ( 0.000 0.000 -2.817) 2.817 2.779 ( 0.000 0.000 -7.021) 7.021 2.779 ( 0.000 0.000 -7.021) 7.021 3.531 ( -0.000 -0.000 9.243) 9.243 3.531 ( -0.000 -0.000 9.243) 9.243 3.568 ( 0.000 0.000 -1.102) 1.102 3.744 ( 0.000 0.000 -4.237) 4.237 3.808 ( 0.000 0.000 -0.598) 0.598 3.906 ( 0.000 0.000 -0.179) 0.179 3.906 ( 0.000 0.000 -0.179) 0.179 3.935 ( 0.000 0.000 -0.556) 0.556 3.968 ( -0.000 -0.000 0.865) 0.865 4.058 ( -0.000 -0.000 10.171) 10.171 4.058 ( -0.000 -0.000 10.171) 10.171 4.524 ( -0.000 -0.000 1.494) 1.494 4.524 ( -0.000 -0.000 1.494) 1.494 4.705 ( 0.000 0.000 -5.469) 5.469 4.988 ( 0.000 0.000 -4.519) 4.519 5.344 ( 0.000 0.000 -3.093) 3.093 5.455 ( 0.000 0.000 -0.501) 0.501 5.694 ( -0.000 -0.000 8.686) 8.686 6.762 ( 0.000 0.000 -0.130) 0.130 6.762 ( 0.000 0.000 -0.130) 0.130 6.825 ( -0.000 -0.000 0.504) 0.504 6.932 ( -0.000 -0.000 21.202) 21.202 7.041 ( 0.000 0.000 -4.547) 4.547 7.041 ( 0.000 0.000 -4.547) 4.547 7.399 ( 0.000 0.000 -5.039) 5.039 7.673 ( -0.000 -0.000 2.453) 2.453 8.524 ( 0.000 0.000 -4.190) 4.190 10.839 ( -0.000 -0.000 0.024) 0.024 10.839 ( -0.000 -0.000 0.024) 0.024 10.987 ( -0.000 -0.000 5.268) 5.268 10.987 ( -0.000 -0.000 5.268) 5.268 11.199 ( -0.000 -0.000 0.594) 0.594 11.508 ( -0.000 -0.000 5.649) 5.649 16.298 ( 0.000 0.000 -0.670) 0.670 16.400 ( 0.000 0.000 -2.063) 2.063 23.601 ( -0.000 -0.000 2.323) 2.323 23.601 ( -0.000 -0.000 2.323) 2.323 24.476 ( 0.000 0.000 -6.691) 6.691 24.476 ( 0.000 0.000 -6.691) 6.691 24.536 ( -0.000 -0.000 3.889) 3.889 26.220 ( 0.000 0.000 -1.029) 1.029 ======================= Grid point 171 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -0.000 -3.456 11.062) 11.590 1.842 ( 0.000 -5.205 -8.519) 9.983 1.896 ( 0.000 -10.120 -3.594) 10.739 2.185 ( 0.000 2.074 -10.029) 10.241 2.254 ( 0.000 -3.136 -12.747) 13.127 2.402 ( -0.000 4.578 -0.638) 4.623 2.471 ( 0.000 -0.216 -4.776) 4.781 2.530 ( 0.000 -1.090 -1.867) 2.162 2.664 ( -0.000 0.581 2.059) 2.139 2.675 ( -0.000 -0.078 0.763) 0.767 2.907 ( 0.000 3.841 -12.200) 12.790 2.929 ( 0.000 4.119 -8.656) 9.586 3.320 ( -0.000 3.416 6.028) 6.929 3.324 ( -0.000 3.611 5.530) 6.604 3.415 ( 0.000 -10.950 -23.434) 25.866 3.561 ( -0.000 8.744 8.015) 11.862 3.690 ( 0.000 -6.492 -0.729) 6.533 3.766 ( -0.000 7.207 0.385) 7.217 3.800 ( 0.000 1.286 -1.857) 2.259 3.846 ( -0.000 2.113 8.672) 8.926 3.859 ( -0.000 4.382 0.591) 4.422 3.938 ( 0.000 0.472 -1.627) 1.694 4.065 ( 0.000 -5.553 -1.503) 5.753 4.116 ( 0.000 -12.889 3.060) 13.248 4.475 ( -0.000 -2.180 9.028) 9.288 4.477 ( -0.000 2.225 0.936) 2.414 4.664 ( -0.000 -8.294 9.745) 12.797 5.193 ( 0.000 8.109 -15.860) 17.813 5.324 ( -0.000 11.269 0.668) 11.289 5.426 ( 0.000 1.394 -1.808) 2.283 5.515 ( -0.000 2.161 4.013) 4.558 6.395 ( -0.000 10.085 6.146) 11.810 6.775 ( 0.000 -0.866 0.237) 0.897 6.833 ( 0.000 -2.373 0.649) 2.460 6.918 ( 0.000 -6.826 2.899) 7.416 7.137 ( 0.000 -3.466 1.801) 3.906 7.164 ( 0.000 -4.383 -2.834) 5.219 7.549 ( 0.000 -6.017 -3.712) 7.070 7.585 ( -0.000 3.779 1.311) 4.000 8.455 ( -0.000 11.675 -2.211) 11.882 10.860 ( 0.000 -1.875 -0.210) 1.886 10.863 ( 0.000 -1.995 -0.097) 1.997 10.903 ( -0.000 -0.127 3.450) 3.452 10.925 ( -0.000 -2.078 3.383) 3.970 11.222 ( 0.000 -3.084 0.310) 3.099 11.411 ( -0.000 0.836 3.514) 3.613 16.309 ( 0.000 -0.005 -0.313) 0.313 16.424 ( 0.000 0.729 -1.184) 1.390 23.595 ( 0.000 -2.852 1.584) 3.262 23.649 ( 0.000 -7.743 2.149) 8.036 24.478 ( -0.000 -0.340 1.662) 1.696 24.535 ( 0.000 4.261 -3.876) 5.760 24.618 ( 0.000 -3.855 -3.304) 5.077 26.103 ( -0.000 12.655 -1.509) 12.745 ======================= Grid point 185 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 -7.988 -0.000) 7.988 2.062 ( 0.000 -7.419 -0.000) 7.419 2.110 ( 0.000 -8.644 -0.000) 8.644 2.235 ( -0.000 6.522 0.000) 6.522 2.334 ( -0.000 3.927 0.000) 3.927 2.407 ( -0.000 7.279 0.000) 7.279 2.491 ( 0.000 -1.013 -0.000) 1.013 2.542 ( -0.000 1.929 0.000) 1.929 2.666 ( 0.000 -7.174 -0.000) 7.174 2.686 ( -0.000 0.021 0.000) 0.021 2.814 ( -0.000 9.173 0.000) 9.173 3.014 ( -0.000 10.463 0.000) 10.463 3.081 ( 0.000 -3.501 -0.000) 3.501 3.088 ( -0.000 13.831 0.000) 13.831 3.422 ( 0.000 -2.275 -0.000) 2.275 3.595 ( -0.000 7.019 0.000) 7.019 3.697 ( -0.000 8.592 0.000) 8.592 3.701 ( -0.000 1.208 0.000) 1.208 3.791 ( -0.000 0.801 0.000) 0.801 3.832 ( 0.000 -5.335 -0.000) 5.335 3.872 ( 0.000 -8.223 -0.000) 8.223 4.078 ( 0.000 -6.814 -0.000) 6.814 4.329 ( 0.000 -7.408 -0.000) 7.408 4.355 ( 0.000 -11.979 -0.000) 11.979 4.369 ( 0.000 -10.039 -0.000) 10.039 4.383 ( -0.000 6.089 0.000) 6.089 4.593 ( -0.000 8.623 0.000) 8.623 4.996 ( -0.000 15.899 0.000) 15.899 5.226 ( 0.000 -1.554 -0.000) 1.554 5.439 ( -0.000 1.359 0.000) 1.359 5.439 ( -0.000 1.541 0.000) 1.541 6.204 ( -0.000 8.216 0.000) 8.216 6.781 ( -0.000 0.010 0.000) 0.010 6.905 ( 0.000 -6.006 -0.000) 6.006 6.968 ( -0.000 1.252 0.000) 1.252 7.182 ( 0.000 -5.555 -0.000) 5.555 7.286 ( 0.000 -4.151 -0.000) 4.151 7.451 ( -0.000 5.198 0.000) 5.198 7.793 ( 0.000 -11.480 -0.000) 11.480 8.185 ( -0.000 16.256 0.000) 16.256 10.857 ( -0.000 0.490 0.000) 0.490 10.920 ( 0.000 -1.271 -0.000) 1.271 10.934 ( 0.000 -4.031 -0.000) 4.031 10.937 ( 0.000 -3.938 -0.000) 3.938 11.305 ( 0.000 -5.233 -0.000) 5.233 11.356 ( -0.000 1.363 0.000) 1.363 16.310 ( -0.000 0.066 0.000) 0.066 16.412 ( -0.000 1.451 0.000) 1.451 23.656 ( 0.000 -4.943 -0.000) 4.943 23.806 ( 0.000 -9.620 -0.000) 9.620 24.446 ( -0.000 7.939 0.000) 7.939 24.479 ( 0.000 -1.251 -0.000) 1.251 24.749 ( 0.000 -5.887 -0.000) 5.887 25.802 ( -0.000 18.383 0.000) 18.383 ======================= Grid point 188 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 4.882 -4.882 -0.000) 6.904 1.877 ( 2.923 -2.923 -0.000) 4.133 2.069 ( 8.923 -8.923 -0.000) 12.619 2.262 ( -6.121 6.121 0.000) 8.657 2.412 ( -1.384 1.384 0.000) 1.958 2.415 ( 0.386 -0.386 -0.000) 0.546 2.509 ( -4.001 4.001 0.000) 5.658 2.552 ( -0.981 0.981 0.000) 1.388 2.636 ( 5.321 -5.321 -0.000) 7.525 2.701 ( 5.891 -5.891 -0.000) 8.331 2.907 ( -5.145 5.145 0.000) 7.276 3.078 ( -1.679 1.679 0.000) 2.375 3.141 ( -8.702 8.702 0.000) 12.306 3.337 ( 1.818 -1.818 -0.000) 2.572 3.342 ( -9.417 9.417 0.000) 13.317 3.531 ( -6.295 6.295 0.000) 8.903 3.619 ( -5.745 5.745 0.000) 8.125 3.763 ( 6.015 -6.015 -0.000) 8.506 3.794 ( 2.493 -2.493 -0.000) 3.525 3.818 ( -2.142 2.142 0.000) 3.030 3.994 ( 4.257 -4.257 -0.000) 6.020 4.098 ( 4.324 -4.324 -0.000) 6.115 4.117 ( 6.445 -6.445 -0.000) 9.115 4.218 ( 3.839 -3.839 -0.000) 5.429 4.260 ( 7.554 -7.554 -0.000) 10.683 4.427 ( -3.588 3.588 0.000) 5.074 4.637 ( 0.919 -0.919 -0.000) 1.300 5.261 ( -5.900 5.900 0.000) 8.344 5.300 ( -5.823 5.823 0.000) 8.235 5.362 ( -5.385 5.385 0.000) 7.615 5.453 ( -0.856 0.856 0.000) 1.211 6.297 ( -2.084 2.084 0.000) 2.948 6.782 ( 0.828 -0.828 -0.000) 1.171 6.835 ( 1.002 -1.002 -0.000) 1.417 6.971 ( 6.717 -6.717 -0.000) 9.499 7.158 ( -0.003 0.003 0.000) 0.005 7.188 ( 2.195 -2.195 -0.000) 3.104 7.516 ( -4.876 4.876 0.000) 6.895 7.654 ( 6.214 -6.214 -0.000) 8.788 8.366 ( -10.231 10.231 0.000) 14.469 10.865 ( -0.170 0.170 0.000) 0.240 10.867 ( 1.163 -1.163 -0.000) 1.644 10.901 ( 1.273 -1.273 -0.000) 1.801 10.916 ( 3.344 -3.344 -0.000) 4.730 11.252 ( 3.156 -3.156 -0.000) 4.463 11.370 ( -0.669 0.669 0.000) 0.947 16.311 ( -0.065 0.065 0.000) 0.091 16.428 ( -0.713 0.713 0.000) 1.009 23.553 ( -0.012 0.012 0.000) 0.017 23.747 ( 8.608 -8.608 -0.000) 12.174 24.466 ( 0.715 -0.715 -0.000) 1.012 24.487 ( -6.391 6.391 0.000) 9.038 24.726 ( 5.187 -5.187 -0.000) 7.336 26.005 ( -10.695 10.695 0.000) 15.125 ======================= Grid point 211 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.000 -0.000 14.592) 14.592 1.781 ( 0.000 0.000 -6.129) 6.129 1.781 ( 0.000 0.000 -6.129) 6.129 2.220 ( 0.000 0.000 -11.982) 11.982 2.220 ( 0.000 0.000 -11.982) 11.982 2.465 ( 0.000 0.000 -3.722) 3.722 2.465 ( 0.000 0.000 -3.722) 3.722 2.489 ( 0.000 0.000 -0.522) 0.522 2.667 ( -0.000 -0.000 2.788) 2.788 2.667 ( -0.000 -0.000 2.788) 2.788 2.970 ( 0.000 0.000 -12.186) 12.186 2.970 ( 0.000 0.000 -12.186) 12.186 3.272 ( 0.000 0.000 -32.601) 32.601 3.366 ( -0.000 -0.000 7.447) 7.447 3.366 ( -0.000 -0.000 7.447) 7.447 3.584 ( 0.000 0.000 -0.567) 0.567 3.809 ( -0.000 -0.000 0.201) 0.201 3.810 ( 0.000 0.000 -2.662) 2.662 3.857 ( -0.000 -0.000 10.770) 10.770 3.857 ( -0.000 -0.000 10.770) 10.770 3.911 ( 0.000 0.000 -0.246) 0.246 3.911 ( 0.000 0.000 -0.246) 0.246 3.944 ( 0.000 0.000 -0.351) 0.351 3.967 ( 0.000 0.000 -1.512) 1.512 4.502 ( -0.000 -0.000 0.871) 0.871 4.502 ( -0.000 -0.000 0.871) 0.871 4.504 ( -0.000 -0.000 18.976) 18.976 5.297 ( 0.000 0.000 -19.469) 19.469 5.402 ( 0.000 0.000 -3.132) 3.132 5.469 ( 0.000 0.000 -0.825) 0.825 5.554 ( -0.000 -0.000 6.219) 6.219 6.553 ( -0.000 -0.000 18.678) 18.678 6.762 ( -0.000 -0.000 0.061) 0.061 6.762 ( -0.000 -0.000 0.061) 0.061 6.817 ( -0.000 -0.000 0.315) 0.315 7.116 ( 0.000 0.000 -3.197) 3.197 7.116 ( 0.000 0.000 -3.197) 3.197 7.479 ( 0.000 0.000 -3.307) 3.307 7.632 ( -0.000 -0.000 1.765) 1.765 8.580 ( 0.000 0.000 -1.956) 1.956 10.839 ( 0.000 0.000 -0.079) 0.079 10.839 ( 0.000 0.000 -0.079) 0.079 10.903 ( -0.000 -0.000 3.501) 3.501 10.903 ( -0.000 -0.000 3.501) 3.501 11.190 ( -0.000 -0.000 0.365) 0.365 11.419 ( -0.000 -0.000 3.631) 3.631 16.309 ( 0.000 0.000 -0.411) 0.411 16.431 ( 0.000 0.000 -1.257) 1.257 23.566 ( -0.000 -0.000 1.378) 1.378 23.566 ( -0.000 -0.000 1.378) 1.378 24.475 ( -0.000 -0.000 2.501) 2.501 24.578 ( 0.000 0.000 -4.088) 4.088 24.578 ( 0.000 0.000 -4.088) 4.088 26.236 ( 0.000 0.000 -0.634) 0.634 ======================= Grid point 227 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 0.000 -5.745 -0.000) 5.745 1.898 ( 0.000 -7.160 -0.000) 7.160 1.917 ( 0.000 -8.738 -0.000) 8.738 2.335 ( -0.000 4.881 0.000) 4.881 2.418 ( -0.000 3.535 0.000) 3.535 2.441 ( 0.000 -3.326 -0.000) 3.326 2.535 ( -0.000 4.197 0.000) 4.197 2.551 ( 0.000 -3.709 -0.000) 3.709 2.566 ( -0.000 0.675 0.000) 0.675 2.630 ( 0.000 -5.268 -0.000) 5.268 3.004 ( -0.000 8.941 0.000) 8.941 3.074 ( -0.000 2.227 0.000) 2.227 3.210 ( -0.000 7.967 0.000) 7.967 3.340 ( 0.000 -4.119 -0.000) 4.119 3.413 ( -0.000 17.157 0.000) 17.157 3.670 ( 0.000 -1.661 -0.000) 1.661 3.696 ( 0.000 -7.482 -0.000) 7.482 3.722 ( -0.000 0.823 0.000) 0.823 3.805 ( -0.000 4.699 0.000) 4.699 3.820 ( -0.000 0.741 0.000) 0.741 3.853 ( -0.000 5.887 0.000) 5.887 3.990 ( 0.000 -1.625 -0.000) 1.625 4.088 ( 0.000 -14.574 -0.000) 14.574 4.171 ( 0.000 -7.365 -0.000) 7.365 4.212 ( 0.000 -5.793 -0.000) 5.793 4.468 ( -0.000 2.625 0.000) 2.625 4.592 ( 0.000 -6.471 -0.000) 6.471 5.314 ( -0.000 13.666 0.000) 13.666 5.362 ( -0.000 12.111 0.000) 12.111 5.462 ( -0.000 0.902 0.000) 0.902 5.462 ( -0.000 0.794 0.000) 0.794 6.314 ( -0.000 3.020 0.000) 3.020 6.773 ( 0.000 -0.748 -0.000) 0.748 6.829 ( 0.000 -1.871 -0.000) 1.871 6.882 ( 0.000 -8.914 -0.000) 8.914 7.133 ( -0.000 0.758 0.000) 0.758 7.191 ( 0.000 -4.028 -0.000) 4.028 7.563 ( -0.000 3.861 0.000) 3.861 7.595 ( 0.000 -6.915 -0.000) 6.915 8.475 ( -0.000 11.527 0.000) 11.527 10.865 ( -0.000 0.305 0.000) 0.305 10.867 ( 0.000 -2.467 -0.000) 2.467 10.869 ( 0.000 -2.614 -0.000) 2.614 10.888 ( 0.000 -1.655 -0.000) 1.655 11.219 ( 0.000 -3.150 -0.000) 3.150 11.377 ( -0.000 0.738 0.000) 0.738 16.311 ( -0.000 0.087 0.000) 0.087 16.435 ( -0.000 0.798 0.000) 0.798 23.580 ( 0.000 -2.658 -0.000) 2.658 23.629 ( 0.000 -7.156 -0.000) 7.156 24.459 ( 0.000 -0.766 -0.000) 0.766 24.572 ( -0.000 4.459 0.000) 4.459 24.653 ( 0.000 -3.472 -0.000) 3.472 26.116 ( -0.000 12.000 0.000) 12.000 ======================= Grid point 268 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -0.000 -0.000 0.000) 0.000 1.821 ( -0.000 -0.000 0.000) 0.000 1.821 ( -0.000 -0.000 0.000) 0.000 2.400 ( -0.000 -0.000 0.000) 0.000 2.400 ( -0.000 -0.000 0.000) 0.000 2.494 ( -0.000 -0.000 0.000) 0.000 2.516 ( -0.000 -0.000 0.000) 0.000 2.516 ( -0.000 0.000 0.000) 0.000 2.573 ( 0.000 -0.000 0.000) 0.000 2.573 ( 0.000 -0.000 0.000) 0.000 3.111 ( -0.000 -0.000 0.000) 0.000 3.111 ( -0.000 -0.000 0.000) 0.000 3.295 ( -0.000 -0.000 0.000) 0.000 3.295 ( -0.000 -0.000 0.000) 0.000 3.589 ( -0.000 -0.000 0.000) 0.000 3.634 ( -0.000 -0.000 0.000) 0.000 3.731 ( -0.000 0.000 0.000) 0.000 3.731 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 -0.000 0.000) 0.000 3.836 ( -0.000 0.000 0.000) 0.000 3.913 ( -0.000 -0.000 0.000) 0.000 3.913 ( -0.000 -0.000 0.000) 0.000 3.947 ( -0.000 -0.000 0.000) 0.000 4.087 ( -0.000 0.000 0.000) 0.000 4.160 ( -0.000 -0.000 0.000) 0.000 4.493 ( -0.000 -0.000 0.000) 0.000 4.493 ( -0.000 0.000 0.000) 0.000 5.456 ( -0.000 0.000 0.000) 0.000 5.472 ( 0.000 -0.000 0.000) 0.000 5.478 ( -0.000 0.000 0.000) 0.000 5.520 ( -0.000 0.000 0.000) 0.000 6.341 ( -0.000 -0.000 0.000) 0.000 6.762 ( -0.000 0.000 0.000) 0.000 6.762 ( -0.000 -0.000 0.000) 0.000 6.814 ( -0.000 -0.000 0.000) 0.000 7.147 ( -0.000 -0.000 0.000) 0.000 7.147 ( -0.000 0.000 0.000) 0.000 7.511 ( -0.000 0.000 0.000) 0.000 7.615 ( -0.000 -0.000 0.000) 0.000 8.598 ( -0.000 -0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 10.841 ( 0.000 -0.000 0.000) 0.000 10.868 ( -0.000 0.000 0.000) 0.000 10.868 ( -0.000 -0.000 0.000) 0.000 11.186 ( -0.000 -0.000 0.000) 0.000 11.384 ( -0.000 -0.000 0.000) 0.000 16.313 ( -0.000 0.000 0.000) 0.000 16.443 ( -0.000 0.000 0.000) 0.000 23.553 ( -0.000 -0.000 0.000) 0.000 23.553 ( -0.000 0.000 0.000) 0.000 24.451 ( -0.000 0.000 0.000) 0.000 24.617 ( -0.000 -0.000 0.000) 0.000 24.617 ( -0.000 -0.000 0.000) 0.000 26.242 ( -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 3/26460 10.0 195.445 195.445 240.368 -0.000 -0.000 -0.000 3/26460 20.0 21.767 21.767 31.766 -0.000 -0.000 -0.000 3/26460 30.0 8.104 8.104 11.350 -0.000 -0.000 -0.000 3/26460 40.0 4.658 4.658 6.300 -0.000 -0.000 -0.000 3/26460 50.0 3.258 3.258 4.285 -0.000 -0.000 -0.000 3/26460 60.0 2.525 2.525 3.247 -0.000 -0.000 -0.000 3/26460 70.0 2.078 2.078 2.626 -0.000 -0.000 -0.000 3/26460 80.0 1.778 1.778 2.216 -0.000 -0.000 -0.000 3/26460 90.0 1.563 1.563 1.926 -0.000 -0.000 -0.000 3/26460 100.0 1.400 1.400 1.709 -0.000 -0.000 -0.000 3/26460 110.0 1.272 1.272 1.543 -0.000 -0.000 -0.000 3/26460 120.0 1.170 1.170 1.410 -0.000 -0.000 -0.000 3/26460 130.0 1.087 1.087 1.303 -0.000 -0.000 -0.000 3/26460 140.0 1.018 1.018 1.216 -0.000 -0.000 -0.000 3/26460 150.0 0.962 0.962 1.144 -0.000 -0.000 -0.000 3/26460 160.0 0.915 0.915 1.084 -0.000 -0.000 -0.000 3/26460 170.0 0.875 0.875 1.034 -0.000 -0.000 -0.000 3/26460 180.0 0.842 0.842 0.992 -0.000 -0.000 -0.000 3/26460 190.0 0.815 0.815 0.956 -0.000 -0.000 -0.000 3/26460 200.0 0.792 0.792 0.926 -0.000 -0.000 -0.000 3/26460 210.0 0.772 0.772 0.900 -0.000 -0.000 -0.000 3/26460 220.0 0.755 0.755 0.878 -0.000 -0.000 -0.000 3/26460 230.0 0.740 0.740 0.858 -0.000 -0.000 -0.000 3/26460 240.0 0.727 0.727 0.841 -0.000 -0.000 -0.000 3/26460 250.0 0.716 0.716 0.826 -0.000 -0.000 -0.000 3/26460 260.0 0.706 0.706 0.812 -0.000 -0.000 -0.000 3/26460 270.0 0.696 0.696 0.800 -0.000 -0.000 -0.000 3/26460 280.0 0.687 0.687 0.788 -0.000 -0.000 -0.000 3/26460 290.0 0.679 0.679 0.777 -0.000 -0.000 -0.000 3/26460 300.0 0.671 0.671 0.766 -0.000 -0.000 -0.000 3/26460 310.0 0.664 0.664 0.756 -0.000 -0.000 -0.000 3/26460 320.0 0.656 0.656 0.747 -0.000 -0.000 -0.000 3/26460 330.0 0.649 0.649 0.738 -0.000 -0.000 -0.000 3/26460 340.0 0.642 0.642 0.728 -0.000 -0.000 -0.000 3/26460 350.0 0.635 0.635 0.720 -0.000 -0.000 -0.000 3/26460 360.0 0.628 0.628 0.711 -0.000 -0.000 -0.000 3/26460 370.0 0.621 0.621 0.702 -0.000 -0.000 -0.000 3/26460 380.0 0.614 0.614 0.694 -0.000 -0.000 -0.000 3/26460 390.0 0.607 0.607 0.686 -0.000 -0.000 -0.000 3/26460 400.0 0.601 0.601 0.678 -0.000 -0.000 -0.000 3/26460 410.0 0.594 0.594 0.669 -0.000 -0.000 -0.000 3/26460 420.0 0.587 0.587 0.662 -0.000 -0.000 -0.000 3/26460 430.0 0.581 0.581 0.654 -0.000 -0.000 -0.000 3/26460 440.0 0.574 0.574 0.646 -0.000 -0.000 -0.000 3/26460 450.0 0.568 0.568 0.638 -0.000 -0.000 -0.000 3/26460 460.0 0.561 0.561 0.631 -0.000 -0.000 -0.000 3/26460 470.0 0.555 0.555 0.623 -0.000 -0.000 -0.000 3/26460 480.0 0.549 0.549 0.616 -0.000 -0.000 -0.000 3/26460 490.0 0.542 0.542 0.608 -0.000 -0.000 -0.000 3/26460 500.0 0.536 0.536 0.601 -0.000 -0.000 -0.000 3/26460 510.0 0.530 0.530 0.594 -0.000 -0.000 -0.000 3/26460 520.0 0.524 0.524 0.587 -0.000 -0.000 -0.000 3/26460 530.0 0.518 0.518 0.580 -0.000 -0.000 -0.000 3/26460 540.0 0.512 0.512 0.573 -0.000 -0.000 -0.000 3/26460 550.0 0.506 0.506 0.567 -0.000 -0.000 -0.000 3/26460 560.0 0.500 0.500 0.560 -0.000 -0.000 -0.000 3/26460 570.0 0.495 0.495 0.553 -0.000 -0.000 -0.000 3/26460 580.0 0.489 0.489 0.547 -0.000 -0.000 -0.000 3/26460 590.0 0.484 0.484 0.541 -0.000 -0.000 -0.000 3/26460 600.0 0.478 0.478 0.535 -0.000 -0.000 -0.000 3/26460 610.0 0.473 0.473 0.528 -0.000 -0.000 -0.000 3/26460 620.0 0.468 0.468 0.522 -0.000 -0.000 -0.000 3/26460 630.0 0.463 0.463 0.517 -0.000 -0.000 -0.000 3/26460 640.0 0.457 0.457 0.511 -0.000 -0.000 -0.000 3/26460 650.0 0.452 0.452 0.505 -0.000 -0.000 -0.000 3/26460 660.0 0.448 0.448 0.500 -0.000 -0.000 -0.000 3/26460 670.0 0.443 0.443 0.494 -0.000 -0.000 -0.000 3/26460 680.0 0.438 0.438 0.489 -0.000 -0.000 -0.000 3/26460 690.0 0.433 0.433 0.483 -0.000 -0.000 -0.000 3/26460 700.0 0.429 0.429 0.478 -0.000 -0.000 -0.000 3/26460 710.0 0.424 0.424 0.473 -0.000 -0.000 -0.000 3/26460 720.0 0.420 0.420 0.468 -0.000 -0.000 -0.000 3/26460 730.0 0.415 0.415 0.463 -0.000 -0.000 -0.000 3/26460 740.0 0.411 0.411 0.458 -0.000 -0.000 -0.000 3/26460 750.0 0.407 0.407 0.453 -0.000 -0.000 -0.000 3/26460 760.0 0.403 0.403 0.449 -0.000 -0.000 -0.000 3/26460 770.0 0.398 0.398 0.444 -0.000 -0.000 -0.000 3/26460 780.0 0.394 0.394 0.439 -0.000 -0.000 -0.000 3/26460 790.0 0.391 0.391 0.435 -0.000 -0.000 -0.000 3/26460 800.0 0.387 0.387 0.431 -0.000 -0.000 -0.000 3/26460 810.0 0.383 0.383 0.426 -0.000 -0.000 -0.000 3/26460 820.0 0.379 0.379 0.422 -0.000 -0.000 -0.000 3/26460 830.0 0.375 0.375 0.418 -0.000 -0.000 -0.000 3/26460 840.0 0.372 0.372 0.414 -0.000 -0.000 -0.000 3/26460 850.0 0.368 0.368 0.410 -0.000 -0.000 -0.000 3/26460 860.0 0.365 0.365 0.406 -0.000 -0.000 -0.000 3/26460 870.0 0.361 0.361 0.402 -0.000 -0.000 -0.000 3/26460 880.0 0.358 0.358 0.398 -0.000 -0.000 -0.000 3/26460 890.0 0.354 0.354 0.394 -0.000 -0.000 -0.000 3/26460 900.0 0.351 0.351 0.391 -0.000 -0.000 -0.000 3/26460 910.0 0.348 0.348 0.387 -0.000 -0.000 -0.000 3/26460 920.0 0.345 0.345 0.384 -0.000 -0.000 -0.000 3/26460 930.0 0.342 0.342 0.380 -0.000 -0.000 -0.000 3/26460 940.0 0.338 0.338 0.377 -0.000 -0.000 -0.000 3/26460 950.0 0.335 0.335 0.373 -0.000 -0.000 -0.000 3/26460 960.0 0.332 0.332 0.370 -0.000 -0.000 -0.000 3/26460 970.0 0.330 0.330 0.367 -0.000 -0.000 -0.000 3/26460 980.0 0.327 0.327 0.363 -0.000 -0.000 -0.000 3/26460 990.0 0.324 0.324 0.360 -0.000 -0.000 -0.000 3/26460 1000.0 0.321 0.321 0.357 -0.000 -0.000 -0.000 3/26460 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:55:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|