----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:48:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.865168785000000 3.865168785000000 6.641670125000000 b 3.865168785000000 -3.865168785000000 6.641670125000000 c 3.865168785000000 3.865168785000000 -6.641670125000000 Atomic positions (fractional): *1 S 0.99657705989153 0.49657705989153 0.21670297084067 32.065 2 S 0.72012591094914 0.22012591094914 0.21670297084067 32.065 3 S 0.00342294010847 0.50342294010847 0.78329702915933 32.065 4 S 0.50342294010847 0.72012591094914 0.50000000000000 32.065 5 S 0.22012591094914 0.00342294010847 0.50000000000000 32.065 6 S 0.49657705989153 0.27987408905086 0.50000000000000 32.065 7 S 0.77987408905086 0.99657705989153 0.50000000000000 32.065 8 S 0.27987408905086 0.77987408905086 0.78329702915933 32.065 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 *11 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 12 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 *13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 *15 Pr 0.83643185192267 0.66356814807733 0.50000000000000 140.908 16 Pr 0.66356814807733 0.16356814807733 0.82713629615466 140.908 17 Pr 0.33643185192267 0.83643185192267 0.17286370384534 140.908 18 Pr 0.16356814807733 0.33643185192267 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.730337570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.730337570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.283340250000000 Atomic positions (fractional): *1 S 0.35835148542033 0.85835148542033 0.13822557447119 32.065 > 1 2 S 0.85835148542033 0.35835148542033 0.36177442552881 32.065 > 2 3 S 0.14164851457967 0.64164851457967 0.36177442552881 32.065 > 3 4 S 0.35835148542033 0.14164851457967 0.36177442552881 32.065 > 4 5 S 0.64164851457967 0.85835148542033 0.36177442552881 32.065 > 5 6 S 0.14164851457967 0.35835148542033 0.13822557447119 32.065 > 6 7 S 0.85835148542033 0.64164851457967 0.13822557447119 32.065 > 7 8 S 0.64164851457967 0.14164851457967 0.13822557447119 32.065 > 8 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 10 11 S 0.85835148542033 0.35835148542033 0.63822557447119 32.065 > 1 12 S 0.35835148542033 0.85835148542033 0.86177442552881 32.065 > 2 13 S 0.64164851457967 0.14164851457967 0.86177442552881 32.065 > 3 14 S 0.85835148542033 0.64164851457967 0.86177442552881 32.065 > 4 15 S 0.14164851457967 0.35835148542033 0.86177442552881 32.065 > 5 16 S 0.64164851457967 0.85835148542033 0.63822557447119 32.065 > 6 17 S 0.35835148542033 0.14164851457967 0.63822557447119 32.065 > 7 18 S 0.14164851457967 0.64164851457967 0.63822557447119 32.065 > 8 19 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 9 20 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 *21 Mn 0.50000000000000 0.00000000000000 0.25000000000000 54.938 > 11 22 Mn 0.00000000000000 0.50000000000000 0.25000000000000 54.938 > 12 23 Mn 0.00000000000000 0.50000000000000 0.75000000000000 54.938 > 11 24 Mn 0.50000000000000 0.00000000000000 0.75000000000000 54.938 > 12 *25 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 26 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 14 27 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 13 28 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *29 Pr 0.66356814807733 0.83643185192267 0.00000000000000 140.908 > 15 30 Pr 0.16356814807733 0.66356814807733 0.00000000000000 140.908 > 16 31 Pr 0.83643185192267 0.33643185192267 0.00000000000000 140.908 > 17 32 Pr 0.33643185192267 0.16356814807733 0.00000000000000 140.908 > 18 33 Pr 0.16356814807733 0.33643185192267 0.50000000000000 140.908 > 15 34 Pr 0.66356814807733 0.16356814807733 0.50000000000000 140.908 > 16 35 Pr 0.33643185192267 0.83643185192267 0.50000000000000 140.908 > 17 36 Pr 0.83643185192267 0.66356814807733 0.50000000000000 140.908 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.460675139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.460675139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.283340250000000 Atomic positions (fractional): *1 S 0.17917574271017 0.42917574271017 0.13822557447119 32.065 > 1 2 S 0.67917574271017 0.42917574271017 0.13822557447119 32.065 > 1 3 S 0.17917574271017 0.92917574271017 0.13822557447119 32.065 > 1 4 S 0.67917574271017 0.92917574271017 0.13822557447119 32.065 > 1 5 S 0.42917574271017 0.17917574271017 0.36177442552881 32.065 > 2 6 S 0.92917574271017 0.17917574271017 0.36177442552881 32.065 > 2 7 S 0.42917574271017 0.67917574271017 0.36177442552881 32.065 > 2 8 S 0.92917574271017 0.67917574271017 0.36177442552881 32.065 > 2 9 S 0.07082425728983 0.32082425728983 0.36177442552881 32.065 > 3 10 S 0.57082425728983 0.32082425728983 0.36177442552881 32.065 > 3 11 S 0.07082425728983 0.82082425728983 0.36177442552881 32.065 > 3 12 S 0.57082425728983 0.82082425728983 0.36177442552881 32.065 > 3 13 S 0.17917574271017 0.07082425728983 0.36177442552881 32.065 > 4 14 S 0.67917574271017 0.07082425728983 0.36177442552881 32.065 > 4 15 S 0.17917574271017 0.57082425728983 0.36177442552881 32.065 > 4 16 S 0.67917574271017 0.57082425728983 0.36177442552881 32.065 > 4 17 S 0.32082425728983 0.42917574271017 0.36177442552881 32.065 > 5 18 S 0.82082425728983 0.42917574271017 0.36177442552881 32.065 > 5 19 S 0.32082425728983 0.92917574271017 0.36177442552881 32.065 > 5 20 S 0.82082425728983 0.92917574271017 0.36177442552881 32.065 > 5 21 S 0.07082425728983 0.17917574271017 0.13822557447119 32.065 > 6 22 S 0.57082425728983 0.17917574271017 0.13822557447119 32.065 > 6 23 S 0.07082425728983 0.67917574271017 0.13822557447119 32.065 > 6 24 S 0.57082425728983 0.67917574271017 0.13822557447119 32.065 > 6 25 S 0.42917574271017 0.32082425728983 0.13822557447119 32.065 > 7 26 S 0.92917574271017 0.32082425728983 0.13822557447119 32.065 > 7 27 S 0.42917574271017 0.82082425728983 0.13822557447119 32.065 > 7 28 S 0.92917574271017 0.82082425728983 0.13822557447119 32.065 > 7 29 S 0.32082425728983 0.07082425728983 0.13822557447119 32.065 > 8 30 S 0.82082425728983 0.07082425728983 0.13822557447119 32.065 > 8 31 S 0.32082425728983 0.57082425728983 0.13822557447119 32.065 > 8 32 S 0.82082425728983 0.57082425728983 0.13822557447119 32.065 > 8 *33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 9 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 9 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 9 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 10 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 10 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 10 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 10 41 S 0.42917574271017 0.17917574271017 0.63822557447119 32.065 > 1 42 S 0.92917574271017 0.17917574271017 0.63822557447119 32.065 > 1 43 S 0.42917574271017 0.67917574271017 0.63822557447119 32.065 > 1 44 S 0.92917574271017 0.67917574271017 0.63822557447119 32.065 > 1 45 S 0.17917574271017 0.42917574271017 0.86177442552881 32.065 > 2 46 S 0.67917574271017 0.42917574271017 0.86177442552881 32.065 > 2 47 S 0.17917574271017 0.92917574271017 0.86177442552881 32.065 > 2 48 S 0.67917574271017 0.92917574271017 0.86177442552881 32.065 > 2 49 S 0.32082425728983 0.07082425728983 0.86177442552881 32.065 > 3 50 S 0.82082425728983 0.07082425728983 0.86177442552881 32.065 > 3 51 S 0.32082425728983 0.57082425728983 0.86177442552881 32.065 > 3 52 S 0.82082425728983 0.57082425728983 0.86177442552881 32.065 > 3 53 S 0.42917574271017 0.32082425728983 0.86177442552881 32.065 > 4 54 S 0.92917574271017 0.32082425728983 0.86177442552881 32.065 > 4 55 S 0.42917574271017 0.82082425728983 0.86177442552881 32.065 > 4 56 S 0.92917574271017 0.82082425728983 0.86177442552881 32.065 > 4 57 S 0.07082425728983 0.17917574271017 0.86177442552881 32.065 > 5 58 S 0.57082425728983 0.17917574271017 0.86177442552881 32.065 > 5 59 S 0.07082425728983 0.67917574271017 0.86177442552881 32.065 > 5 60 S 0.57082425728983 0.67917574271017 0.86177442552881 32.065 > 5 61 S 0.32082425728983 0.42917574271017 0.63822557447119 32.065 > 6 62 S 0.82082425728983 0.42917574271017 0.63822557447119 32.065 > 6 63 S 0.32082425728983 0.92917574271017 0.63822557447119 32.065 > 6 64 S 0.82082425728983 0.92917574271017 0.63822557447119 32.065 > 6 65 S 0.17917574271017 0.07082425728983 0.63822557447119 32.065 > 7 66 S 0.67917574271017 0.07082425728983 0.63822557447119 32.065 > 7 67 S 0.17917574271017 0.57082425728983 0.63822557447119 32.065 > 7 68 S 0.67917574271017 0.57082425728983 0.63822557447119 32.065 > 7 69 S 0.07082425728983 0.32082425728983 0.63822557447119 32.065 > 8 70 S 0.57082425728983 0.32082425728983 0.63822557447119 32.065 > 8 71 S 0.07082425728983 0.82082425728983 0.63822557447119 32.065 > 8 72 S 0.57082425728983 0.82082425728983 0.63822557447119 32.065 > 8 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 9 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 9 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 9 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 9 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 10 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 10 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 10 *81 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 11 82 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 11 83 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 11 84 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 11 85 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 12 86 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 12 87 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 12 88 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 12 89 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 11 90 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 11 91 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 11 92 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 11 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 12 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 12 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 12 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 13 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 14 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 14 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 14 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 13 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 13 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 13 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 14 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 14 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 14 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 14 *113 Pr 0.33178407403867 0.41821592596133 0.00000000000000 140.908 > 15 114 Pr 0.83178407403867 0.41821592596133 0.00000000000000 140.908 > 15 115 Pr 0.33178407403867 0.91821592596133 0.00000000000000 140.908 > 15 116 Pr 0.83178407403867 0.91821592596133 0.00000000000000 140.908 > 15 117 Pr 0.08178407403867 0.33178407403867 0.00000000000000 140.908 > 16 118 Pr 0.58178407403867 0.33178407403867 0.00000000000000 140.908 > 16 119 Pr 0.08178407403867 0.83178407403867 0.00000000000000 140.908 > 16 120 Pr 0.58178407403867 0.83178407403867 0.00000000000000 140.908 > 16 121 Pr 0.41821592596133 0.16821592596133 0.00000000000000 140.908 > 17 122 Pr 0.91821592596133 0.16821592596133 0.00000000000000 140.908 > 17 123 Pr 0.41821592596133 0.66821592596133 0.00000000000000 140.908 > 17 124 Pr 0.91821592596133 0.66821592596133 0.00000000000000 140.908 > 17 125 Pr 0.16821592596133 0.08178407403867 0.00000000000000 140.908 > 18 126 Pr 0.66821592596133 0.08178407403867 0.00000000000000 140.908 > 18 127 Pr 0.16821592596133 0.58178407403867 0.00000000000000 140.908 > 18 128 Pr 0.66821592596133 0.58178407403867 0.00000000000000 140.908 > 18 129 Pr 0.08178407403867 0.16821592596133 0.50000000000000 140.908 > 15 130 Pr 0.58178407403867 0.16821592596133 0.50000000000000 140.908 > 15 131 Pr 0.08178407403867 0.66821592596133 0.50000000000000 140.908 > 15 132 Pr 0.58178407403867 0.66821592596133 0.50000000000000 140.908 > 15 133 Pr 0.33178407403867 0.08178407403867 0.50000000000000 140.908 > 16 134 Pr 0.83178407403867 0.08178407403867 0.50000000000000 140.908 > 16 135 Pr 0.33178407403867 0.58178407403867 0.50000000000000 140.908 > 16 136 Pr 0.83178407403867 0.58178407403867 0.50000000000000 140.908 > 16 137 Pr 0.16821592596133 0.41821592596133 0.50000000000000 140.908 > 17 138 Pr 0.66821592596133 0.41821592596133 0.50000000000000 140.908 > 17 139 Pr 0.16821592596133 0.91821592596133 0.50000000000000 140.908 > 17 140 Pr 0.66821592596133 0.91821592596133 0.50000000000000 140.908 > 17 141 Pr 0.41821592596133 0.33178407403867 0.50000000000000 140.908 > 18 142 Pr 0.91821592596133 0.33178407403867 0.50000000000000 140.908 > 18 143 Pr 0.41821592596133 0.83178407403867 0.50000000000000 140.908 > 18 144 Pr 0.91821592596133 0.83178407403867 0.50000000000000 140.908 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 66.4952794 0.0000000 0.0000000 0.0000000 66.4952794 0.0000000 0.0000000 0.0000000 39.1196584 -------------------------- Born effective charges -------------------------- 1 S -2.4721401 -0.0965368 -0.2686104 -0.0965368 -2.4721401 -0.2686104 0.0697087 0.0697087 -0.5854307 2 S -2.4721401 -0.0965368 0.2686104 -0.0965368 -2.4721401 0.2686104 -0.0697087 -0.0697087 -0.5854307 3 S -2.4721401 -0.0965368 -0.2686104 -0.0965368 -2.4721401 -0.2686104 0.0697087 0.0697087 -0.5854307 4 S -2.4721401 0.0965368 0.2686104 0.0965368 -2.4721401 -0.2686104 -0.0697087 0.0697087 -0.5854307 5 S -2.4721401 0.0965368 -0.2686104 0.0965368 -2.4721401 0.2686104 0.0697087 -0.0697087 -0.5854307 6 S -2.4721401 0.0965368 0.2686104 0.0965368 -2.4721401 -0.2686104 -0.0697087 0.0697087 -0.5854307 7 S -2.4721401 0.0965368 -0.2686104 0.0965368 -2.4721401 0.2686104 0.0697087 -0.0697087 -0.5854307 8 S -2.4721401 -0.0965368 0.2686104 -0.0965368 -2.4721401 0.2686104 -0.0697087 -0.0697087 -0.5854307 9 S -2.8755868 -0.0954816 0.0000000 0.0954816 -2.8755868 0.0000000 0.0000000 0.0000000 -2.2464522 10 S -2.8755868 0.0954816 0.0000000 -0.0954816 -2.8755868 0.0000000 0.0000000 0.0000000 -2.2464522 11 Mn -0.1406198 0.0000000 0.0000000 0.0000000 -0.1406198 0.0000000 0.0000000 0.0000000 -1.5510104 12 Mn -0.1406198 0.0000000 0.0000000 0.0000000 -0.1406198 0.0000000 0.0000000 0.0000000 -1.5510104 13 Ba 3.6742687 0.0000000 0.0000000 0.0000000 3.6742687 0.0000000 0.0000000 0.0000000 2.8249350 14 Ba 3.6742687 0.0000000 0.0000000 0.0000000 3.6742687 0.0000000 0.0000000 0.0000000 2.8249350 15 Pr 4.6152492 -1.3562361 0.0000000 -1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 16 Pr 4.6152492 1.3562361 0.0000000 1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 17 Pr 4.6152492 1.3562361 0.0000000 1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 18 Pr 4.6152492 -1.3562361 0.0000000 -1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.035 Solver_block: 160 / 160 - Time: 0.680 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.736 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:48:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.865168785000000 3.865168785000000 6.641670125000000 b 3.865168785000000 -3.865168785000000 6.641670125000000 c 3.865168785000000 3.865168785000000 -6.641670125000000 Atomic positions (fractional): 1 S 0.99657705989153 0.49657705989153 0.21670297084067 32.065 2 S 0.72012591094914 0.22012591094914 0.21670297084067 32.065 3 S 0.00342294010847 0.50342294010847 0.78329702915933 32.065 4 S 0.50342294010847 0.72012591094914 0.50000000000000 32.065 5 S 0.22012591094914 0.00342294010847 0.50000000000000 32.065 6 S 0.49657705989153 0.27987408905086 0.50000000000000 32.065 7 S 0.77987408905086 0.99657705989153 0.50000000000000 32.065 8 S 0.27987408905086 0.77987408905086 0.78329702915933 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 12 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 15 Pr 0.83643185192267 0.66356814807733 0.50000000000000 140.908 16 Pr 0.66356814807733 0.16356814807733 0.82713629615466 140.908 17 Pr 0.33643185192267 0.83643185192267 0.17286370384534 140.908 18 Pr 0.16356814807733 0.33643185192267 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.460675139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.460675139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.283340250000000 Atomic positions (fractional): 1 S 0.17917574271017 0.42917574271017 0.13822557447119 32.065 > 1 2 S 0.67917574271017 0.42917574271017 0.13822557447119 32.065 > 1 3 S 0.17917574271017 0.92917574271017 0.13822557447119 32.065 > 1 4 S 0.67917574271017 0.92917574271017 0.13822557447119 32.065 > 1 5 S 0.42917574271017 0.17917574271017 0.36177442552881 32.065 > 5 6 S 0.92917574271017 0.17917574271017 0.36177442552881 32.065 > 5 7 S 0.42917574271017 0.67917574271017 0.36177442552881 32.065 > 5 8 S 0.92917574271017 0.67917574271017 0.36177442552881 32.065 > 5 9 S 0.07082425728983 0.32082425728983 0.36177442552881 32.065 > 9 10 S 0.57082425728983 0.32082425728983 0.36177442552881 32.065 > 9 11 S 0.07082425728983 0.82082425728983 0.36177442552881 32.065 > 9 12 S 0.57082425728983 0.82082425728983 0.36177442552881 32.065 > 9 13 S 0.17917574271017 0.07082425728983 0.36177442552881 32.065 > 13 14 S 0.67917574271017 0.07082425728983 0.36177442552881 32.065 > 13 15 S 0.17917574271017 0.57082425728983 0.36177442552881 32.065 > 13 16 S 0.67917574271017 0.57082425728983 0.36177442552881 32.065 > 13 17 S 0.32082425728983 0.42917574271017 0.36177442552881 32.065 > 17 18 S 0.82082425728983 0.42917574271017 0.36177442552881 32.065 > 17 19 S 0.32082425728983 0.92917574271017 0.36177442552881 32.065 > 17 20 S 0.82082425728983 0.92917574271017 0.36177442552881 32.065 > 17 21 S 0.07082425728983 0.17917574271017 0.13822557447119 32.065 > 21 22 S 0.57082425728983 0.17917574271017 0.13822557447119 32.065 > 21 23 S 0.07082425728983 0.67917574271017 0.13822557447119 32.065 > 21 24 S 0.57082425728983 0.67917574271017 0.13822557447119 32.065 > 21 25 S 0.42917574271017 0.32082425728983 0.13822557447119 32.065 > 25 26 S 0.92917574271017 0.32082425728983 0.13822557447119 32.065 > 25 27 S 0.42917574271017 0.82082425728983 0.13822557447119 32.065 > 25 28 S 0.92917574271017 0.82082425728983 0.13822557447119 32.065 > 25 29 S 0.32082425728983 0.07082425728983 0.13822557447119 32.065 > 29 30 S 0.82082425728983 0.07082425728983 0.13822557447119 32.065 > 29 31 S 0.32082425728983 0.57082425728983 0.13822557447119 32.065 > 29 32 S 0.82082425728983 0.57082425728983 0.13822557447119 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.42917574271017 0.17917574271017 0.63822557447119 32.065 > 1 42 S 0.92917574271017 0.17917574271017 0.63822557447119 32.065 > 1 43 S 0.42917574271017 0.67917574271017 0.63822557447119 32.065 > 1 44 S 0.92917574271017 0.67917574271017 0.63822557447119 32.065 > 1 45 S 0.17917574271017 0.42917574271017 0.86177442552881 32.065 > 5 46 S 0.67917574271017 0.42917574271017 0.86177442552881 32.065 > 5 47 S 0.17917574271017 0.92917574271017 0.86177442552881 32.065 > 5 48 S 0.67917574271017 0.92917574271017 0.86177442552881 32.065 > 5 49 S 0.32082425728983 0.07082425728983 0.86177442552881 32.065 > 9 50 S 0.82082425728983 0.07082425728983 0.86177442552881 32.065 > 9 51 S 0.32082425728983 0.57082425728983 0.86177442552881 32.065 > 9 52 S 0.82082425728983 0.57082425728983 0.86177442552881 32.065 > 9 53 S 0.42917574271017 0.32082425728983 0.86177442552881 32.065 > 13 54 S 0.92917574271017 0.32082425728983 0.86177442552881 32.065 > 13 55 S 0.42917574271017 0.82082425728983 0.86177442552881 32.065 > 13 56 S 0.92917574271017 0.82082425728983 0.86177442552881 32.065 > 13 57 S 0.07082425728983 0.17917574271017 0.86177442552881 32.065 > 17 58 S 0.57082425728983 0.17917574271017 0.86177442552881 32.065 > 17 59 S 0.07082425728983 0.67917574271017 0.86177442552881 32.065 > 17 60 S 0.57082425728983 0.67917574271017 0.86177442552881 32.065 > 17 61 S 0.32082425728983 0.42917574271017 0.63822557447119 32.065 > 21 62 S 0.82082425728983 0.42917574271017 0.63822557447119 32.065 > 21 63 S 0.32082425728983 0.92917574271017 0.63822557447119 32.065 > 21 64 S 0.82082425728983 0.92917574271017 0.63822557447119 32.065 > 21 65 S 0.17917574271017 0.07082425728983 0.63822557447119 32.065 > 25 66 S 0.67917574271017 0.07082425728983 0.63822557447119 32.065 > 25 67 S 0.17917574271017 0.57082425728983 0.63822557447119 32.065 > 25 68 S 0.67917574271017 0.57082425728983 0.63822557447119 32.065 > 25 69 S 0.07082425728983 0.32082425728983 0.63822557447119 32.065 > 29 70 S 0.57082425728983 0.32082425728983 0.63822557447119 32.065 > 29 71 S 0.07082425728983 0.82082425728983 0.63822557447119 32.065 > 29 72 S 0.57082425728983 0.82082425728983 0.63822557447119 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 81 82 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 81 83 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 81 84 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 81 85 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 85 86 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 85 87 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 85 88 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 85 89 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 81 90 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 81 91 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 81 92 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 81 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 85 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 85 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 85 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 85 97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 101 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 101 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 101 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 101 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 97 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 97 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 97 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 101 113 Pr 0.33178407403867 0.41821592596133 0.00000000000000 140.908 > 113 114 Pr 0.83178407403867 0.41821592596133 0.00000000000000 140.908 > 113 115 Pr 0.33178407403867 0.91821592596133 0.00000000000000 140.908 > 113 116 Pr 0.83178407403867 0.91821592596133 0.00000000000000 140.908 > 113 117 Pr 0.08178407403867 0.33178407403867 0.00000000000000 140.908 > 117 118 Pr 0.58178407403867 0.33178407403867 0.00000000000000 140.908 > 117 119 Pr 0.08178407403867 0.83178407403867 0.00000000000000 140.908 > 117 120 Pr 0.58178407403867 0.83178407403867 0.00000000000000 140.908 > 117 121 Pr 0.41821592596133 0.16821592596133 0.00000000000000 140.908 > 121 122 Pr 0.91821592596133 0.16821592596133 0.00000000000000 140.908 > 121 123 Pr 0.41821592596133 0.66821592596133 0.00000000000000 140.908 > 121 124 Pr 0.91821592596133 0.66821592596133 0.00000000000000 140.908 > 121 125 Pr 0.16821592596133 0.08178407403867 0.00000000000000 140.908 > 125 126 Pr 0.66821592596133 0.08178407403867 0.00000000000000 140.908 > 125 127 Pr 0.16821592596133 0.58178407403867 0.00000000000000 140.908 > 125 128 Pr 0.66821592596133 0.58178407403867 0.00000000000000 140.908 > 125 129 Pr 0.08178407403867 0.16821592596133 0.50000000000000 140.908 > 113 130 Pr 0.58178407403867 0.16821592596133 0.50000000000000 140.908 > 113 131 Pr 0.08178407403867 0.66821592596133 0.50000000000000 140.908 > 113 132 Pr 0.58178407403867 0.66821592596133 0.50000000000000 140.908 > 113 133 Pr 0.33178407403867 0.08178407403867 0.50000000000000 140.908 > 117 134 Pr 0.83178407403867 0.08178407403867 0.50000000000000 140.908 > 117 135 Pr 0.33178407403867 0.58178407403867 0.50000000000000 140.908 > 117 136 Pr 0.83178407403867 0.58178407403867 0.50000000000000 140.908 > 117 137 Pr 0.16821592596133 0.41821592596133 0.50000000000000 140.908 > 121 138 Pr 0.66821592596133 0.41821592596133 0.50000000000000 140.908 > 121 139 Pr 0.16821592596133 0.91821592596133 0.50000000000000 140.908 > 121 140 Pr 0.66821592596133 0.91821592596133 0.50000000000000 140.908 > 121 141 Pr 0.41821592596133 0.33178407403867 0.50000000000000 140.908 > 125 142 Pr 0.91821592596133 0.33178407403867 0.50000000000000 140.908 > 125 143 Pr 0.41821592596133 0.83178407403867 0.50000000000000 140.908 > 125 144 Pr 0.91821592596133 0.83178407403867 0.50000000000000 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 66.4952794 0.0000000 0.0000000 0.0000000 66.4952794 0.0000000 0.0000000 0.0000000 39.1196584 -------------------------- Born effective charges -------------------------- 1 S -2.4721401 -0.0965368 -0.2686104 -0.0965368 -2.4721401 -0.2686104 0.0697087 0.0697087 -0.5854307 2 S -2.4721401 -0.0965368 0.2686104 -0.0965368 -2.4721401 0.2686104 -0.0697087 -0.0697087 -0.5854307 3 S -2.4721401 -0.0965368 -0.2686104 -0.0965368 -2.4721401 -0.2686104 0.0697087 0.0697087 -0.5854307 4 S -2.4721401 0.0965368 0.2686104 0.0965368 -2.4721401 -0.2686104 -0.0697087 0.0697087 -0.5854307 5 S -2.4721401 0.0965368 -0.2686104 0.0965368 -2.4721401 0.2686104 0.0697087 -0.0697087 -0.5854307 6 S -2.4721401 0.0965368 0.2686104 0.0965368 -2.4721401 -0.2686104 -0.0697087 0.0697087 -0.5854307 7 S -2.4721401 0.0965368 -0.2686104 0.0965368 -2.4721401 0.2686104 0.0697087 -0.0697087 -0.5854307 8 S -2.4721401 -0.0965368 0.2686104 -0.0965368 -2.4721401 0.2686104 -0.0697087 -0.0697087 -0.5854307 9 S -2.8755868 -0.0954816 0.0000000 0.0954816 -2.8755868 0.0000000 0.0000000 0.0000000 -2.2464522 10 S -2.8755868 0.0954816 0.0000000 -0.0954816 -2.8755868 0.0000000 0.0000000 0.0000000 -2.2464522 11 Mn -0.1406198 0.0000000 0.0000000 0.0000000 -0.1406198 0.0000000 0.0000000 0.0000000 -1.5510104 12 Mn -0.1406198 0.0000000 0.0000000 0.0000000 -0.1406198 0.0000000 0.0000000 0.0000000 -1.5510104 13 Ba 3.6742687 0.0000000 0.0000000 0.0000000 3.6742687 0.0000000 0.0000000 0.0000000 2.8249350 14 Ba 3.6742687 0.0000000 0.0000000 0.0000000 3.6742687 0.0000000 0.0000000 0.0000000 2.8249350 15 Pr 4.6152492 -1.3562361 0.0000000 -1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 16 Pr 4.6152492 1.3562361 0.0000000 1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 17 Pr 4.6152492 1.3562361 0.0000000 1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 18 Pr 4.6152492 -1.3562361 0.0000000 -1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (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 01:48:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:46]------------------------- 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 -3.865168785000000 3.865168785000000 6.641670125000000 b 3.865168785000000 -3.865168785000000 6.641670125000000 c 3.865168785000000 3.865168785000000 -6.641670125000000 Atomic positions (fractional): 1 S 0.99657705989153 0.49657705989153 0.21670297084067 32.065 2 S 0.72012591094914 0.22012591094914 0.21670297084067 32.065 3 S 0.00342294010847 0.50342294010847 0.78329702915933 32.065 4 S 0.50342294010847 0.72012591094914 0.50000000000000 32.065 5 S 0.22012591094914 0.00342294010847 0.50000000000000 32.065 6 S 0.49657705989153 0.27987408905086 0.50000000000000 32.065 7 S 0.77987408905086 0.99657705989153 0.50000000000000 32.065 8 S 0.27987408905086 0.77987408905086 0.78329702915933 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 12 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 15 Pr 0.83643185192267 0.66356814807733 0.50000000000000 140.908 16 Pr 0.66356814807733 0.16356814807733 0.82713629615466 140.908 17 Pr 0.33643185192267 0.83643185192267 0.17286370384534 140.908 18 Pr 0.16356814807733 0.33643185192267 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.460675139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.460675139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.283340250000000 Atomic positions (fractional): 1 S 0.17917574271017 0.42917574271017 0.13822557447119 32.065 > 1 2 S 0.67917574271017 0.42917574271017 0.13822557447119 32.065 > 1 3 S 0.17917574271017 0.92917574271017 0.13822557447119 32.065 > 1 4 S 0.67917574271017 0.92917574271017 0.13822557447119 32.065 > 1 5 S 0.42917574271017 0.17917574271017 0.36177442552881 32.065 > 5 6 S 0.92917574271017 0.17917574271017 0.36177442552881 32.065 > 5 7 S 0.42917574271017 0.67917574271017 0.36177442552881 32.065 > 5 8 S 0.92917574271017 0.67917574271017 0.36177442552881 32.065 > 5 9 S 0.07082425728983 0.32082425728983 0.36177442552881 32.065 > 9 10 S 0.57082425728983 0.32082425728983 0.36177442552881 32.065 > 9 11 S 0.07082425728983 0.82082425728983 0.36177442552881 32.065 > 9 12 S 0.57082425728983 0.82082425728983 0.36177442552881 32.065 > 9 13 S 0.17917574271017 0.07082425728983 0.36177442552881 32.065 > 13 14 S 0.67917574271017 0.07082425728983 0.36177442552881 32.065 > 13 15 S 0.17917574271017 0.57082425728983 0.36177442552881 32.065 > 13 16 S 0.67917574271017 0.57082425728983 0.36177442552881 32.065 > 13 17 S 0.32082425728983 0.42917574271017 0.36177442552881 32.065 > 17 18 S 0.82082425728983 0.42917574271017 0.36177442552881 32.065 > 17 19 S 0.32082425728983 0.92917574271017 0.36177442552881 32.065 > 17 20 S 0.82082425728983 0.92917574271017 0.36177442552881 32.065 > 17 21 S 0.07082425728983 0.17917574271017 0.13822557447119 32.065 > 21 22 S 0.57082425728983 0.17917574271017 0.13822557447119 32.065 > 21 23 S 0.07082425728983 0.67917574271017 0.13822557447119 32.065 > 21 24 S 0.57082425728983 0.67917574271017 0.13822557447119 32.065 > 21 25 S 0.42917574271017 0.32082425728983 0.13822557447119 32.065 > 25 26 S 0.92917574271017 0.32082425728983 0.13822557447119 32.065 > 25 27 S 0.42917574271017 0.82082425728983 0.13822557447119 32.065 > 25 28 S 0.92917574271017 0.82082425728983 0.13822557447119 32.065 > 25 29 S 0.32082425728983 0.07082425728983 0.13822557447119 32.065 > 29 30 S 0.82082425728983 0.07082425728983 0.13822557447119 32.065 > 29 31 S 0.32082425728983 0.57082425728983 0.13822557447119 32.065 > 29 32 S 0.82082425728983 0.57082425728983 0.13822557447119 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.42917574271017 0.17917574271017 0.63822557447119 32.065 > 1 42 S 0.92917574271017 0.17917574271017 0.63822557447119 32.065 > 1 43 S 0.42917574271017 0.67917574271017 0.63822557447119 32.065 > 1 44 S 0.92917574271017 0.67917574271017 0.63822557447119 32.065 > 1 45 S 0.17917574271017 0.42917574271017 0.86177442552881 32.065 > 5 46 S 0.67917574271017 0.42917574271017 0.86177442552881 32.065 > 5 47 S 0.17917574271017 0.92917574271017 0.86177442552881 32.065 > 5 48 S 0.67917574271017 0.92917574271017 0.86177442552881 32.065 > 5 49 S 0.32082425728983 0.07082425728983 0.86177442552881 32.065 > 9 50 S 0.82082425728983 0.07082425728983 0.86177442552881 32.065 > 9 51 S 0.32082425728983 0.57082425728983 0.86177442552881 32.065 > 9 52 S 0.82082425728983 0.57082425728983 0.86177442552881 32.065 > 9 53 S 0.42917574271017 0.32082425728983 0.86177442552881 32.065 > 13 54 S 0.92917574271017 0.32082425728983 0.86177442552881 32.065 > 13 55 S 0.42917574271017 0.82082425728983 0.86177442552881 32.065 > 13 56 S 0.92917574271017 0.82082425728983 0.86177442552881 32.065 > 13 57 S 0.07082425728983 0.17917574271017 0.86177442552881 32.065 > 17 58 S 0.57082425728983 0.17917574271017 0.86177442552881 32.065 > 17 59 S 0.07082425728983 0.67917574271017 0.86177442552881 32.065 > 17 60 S 0.57082425728983 0.67917574271017 0.86177442552881 32.065 > 17 61 S 0.32082425728983 0.42917574271017 0.63822557447119 32.065 > 21 62 S 0.82082425728983 0.42917574271017 0.63822557447119 32.065 > 21 63 S 0.32082425728983 0.92917574271017 0.63822557447119 32.065 > 21 64 S 0.82082425728983 0.92917574271017 0.63822557447119 32.065 > 21 65 S 0.17917574271017 0.07082425728983 0.63822557447119 32.065 > 25 66 S 0.67917574271017 0.07082425728983 0.63822557447119 32.065 > 25 67 S 0.17917574271017 0.57082425728983 0.63822557447119 32.065 > 25 68 S 0.67917574271017 0.57082425728983 0.63822557447119 32.065 > 25 69 S 0.07082425728983 0.32082425728983 0.63822557447119 32.065 > 29 70 S 0.57082425728983 0.32082425728983 0.63822557447119 32.065 > 29 71 S 0.07082425728983 0.82082425728983 0.63822557447119 32.065 > 29 72 S 0.57082425728983 0.82082425728983 0.63822557447119 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 81 82 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 81 83 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 81 84 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 81 85 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 85 86 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 85 87 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 85 88 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 85 89 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 81 90 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 81 91 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 81 92 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 81 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 85 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 85 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 85 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 85 97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 101 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 101 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 101 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 101 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 97 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 97 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 97 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 101 113 Pr 0.33178407403867 0.41821592596133 0.00000000000000 140.908 > 113 114 Pr 0.83178407403867 0.41821592596133 0.00000000000000 140.908 > 113 115 Pr 0.33178407403867 0.91821592596133 0.00000000000000 140.908 > 113 116 Pr 0.83178407403867 0.91821592596133 0.00000000000000 140.908 > 113 117 Pr 0.08178407403867 0.33178407403867 0.00000000000000 140.908 > 117 118 Pr 0.58178407403867 0.33178407403867 0.00000000000000 140.908 > 117 119 Pr 0.08178407403867 0.83178407403867 0.00000000000000 140.908 > 117 120 Pr 0.58178407403867 0.83178407403867 0.00000000000000 140.908 > 117 121 Pr 0.41821592596133 0.16821592596133 0.00000000000000 140.908 > 121 122 Pr 0.91821592596133 0.16821592596133 0.00000000000000 140.908 > 121 123 Pr 0.41821592596133 0.66821592596133 0.00000000000000 140.908 > 121 124 Pr 0.91821592596133 0.66821592596133 0.00000000000000 140.908 > 121 125 Pr 0.16821592596133 0.08178407403867 0.00000000000000 140.908 > 125 126 Pr 0.66821592596133 0.08178407403867 0.00000000000000 140.908 > 125 127 Pr 0.16821592596133 0.58178407403867 0.00000000000000 140.908 > 125 128 Pr 0.66821592596133 0.58178407403867 0.00000000000000 140.908 > 125 129 Pr 0.08178407403867 0.16821592596133 0.50000000000000 140.908 > 113 130 Pr 0.58178407403867 0.16821592596133 0.50000000000000 140.908 > 113 131 Pr 0.08178407403867 0.66821592596133 0.50000000000000 140.908 > 113 132 Pr 0.58178407403867 0.66821592596133 0.50000000000000 140.908 > 113 133 Pr 0.33178407403867 0.08178407403867 0.50000000000000 140.908 > 117 134 Pr 0.83178407403867 0.08178407403867 0.50000000000000 140.908 > 117 135 Pr 0.33178407403867 0.58178407403867 0.50000000000000 140.908 > 117 136 Pr 0.83178407403867 0.58178407403867 0.50000000000000 140.908 > 117 137 Pr 0.16821592596133 0.41821592596133 0.50000000000000 140.908 > 121 138 Pr 0.66821592596133 0.41821592596133 0.50000000000000 140.908 > 121 139 Pr 0.16821592596133 0.91821592596133 0.50000000000000 140.908 > 121 140 Pr 0.66821592596133 0.91821592596133 0.50000000000000 140.908 > 121 141 Pr 0.41821592596133 0.33178407403867 0.50000000000000 140.908 > 125 142 Pr 0.91821592596133 0.33178407403867 0.50000000000000 140.908 > 125 143 Pr 0.41821592596133 0.83178407403867 0.50000000000000 140.908 > 125 144 Pr 0.91821592596133 0.83178407403867 0.50000000000000 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 66.4952794 0.0000000 0.0000000 0.0000000 66.4952794 0.0000000 0.0000000 0.0000000 39.1196584 -------------------------- Born effective charges -------------------------- 1 S -2.4721401 -0.0965368 -0.2686104 -0.0965368 -2.4721401 -0.2686104 0.0697087 0.0697087 -0.5854307 2 S -2.4721401 -0.0965368 0.2686104 -0.0965368 -2.4721401 0.2686104 -0.0697087 -0.0697087 -0.5854307 3 S -2.4721401 -0.0965368 -0.2686104 -0.0965368 -2.4721401 -0.2686104 0.0697087 0.0697087 -0.5854307 4 S -2.4721401 0.0965368 0.2686104 0.0965368 -2.4721401 -0.2686104 -0.0697087 0.0697087 -0.5854307 5 S -2.4721401 0.0965368 -0.2686104 0.0965368 -2.4721401 0.2686104 0.0697087 -0.0697087 -0.5854307 6 S -2.4721401 0.0965368 0.2686104 0.0965368 -2.4721401 -0.2686104 -0.0697087 0.0697087 -0.5854307 7 S -2.4721401 0.0965368 -0.2686104 0.0965368 -2.4721401 0.2686104 0.0697087 -0.0697087 -0.5854307 8 S -2.4721401 -0.0965368 0.2686104 -0.0965368 -2.4721401 0.2686104 -0.0697087 -0.0697087 -0.5854307 9 S -2.8755868 -0.0954816 0.0000000 0.0954816 -2.8755868 0.0000000 0.0000000 0.0000000 -2.2464522 10 S -2.8755868 0.0954816 0.0000000 -0.0954816 -2.8755868 0.0000000 0.0000000 0.0000000 -2.2464522 11 Mn -0.1406198 0.0000000 0.0000000 0.0000000 -0.1406198 0.0000000 0.0000000 0.0000000 -1.5510104 12 Mn -0.1406198 0.0000000 0.0000000 0.0000000 -0.1406198 0.0000000 0.0000000 0.0000000 -1.5510104 13 Ba 3.6742687 0.0000000 0.0000000 0.0000000 3.6742687 0.0000000 0.0000000 0.0000000 2.8249350 14 Ba 3.6742687 0.0000000 0.0000000 0.0000000 3.6742687 0.0000000 0.0000000 0.0000000 2.8249350 15 Pr 4.6152492 -1.3562361 0.0000000 -1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 16 Pr 4.6152492 1.3562361 0.0000000 1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 17 Pr 4.6152492 1.3562361 0.0000000 1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 18 Pr 4.6152492 -1.3562361 0.0000000 -1.3562361 4.6152492 0.0000000 0.0000000 0.0000000 1.6571252 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 291, Lambda: 0.45 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 6.279 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 11.217 ( 0.000 0.000 0.000) 0.000 11.794 ( 0.000 0.000 0.000) 0.000 12.542 ( 0.000 0.000 0.000) 0.000 12.542 ( 0.000 0.000 0.000) 0.000 12.664 ( 0.000 0.000 0.000) 0.000 12.664 ( 0.000 0.000 0.000) 0.000 13.138 ( 0.000 0.000 0.000) 0.000 13.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 -10.329 -1.889) 10.501 1.630 ( -0.000 10.329 1.889) 10.501 1.816 ( 0.000 -7.561 -6.683) 10.091 1.816 ( -0.000 7.561 6.683) 10.091 2.200 ( 0.000 -0.268 -2.509) 2.523 2.200 ( -0.000 0.268 2.509) 2.523 2.425 ( -0.000 -6.907 2.970) 7.518 2.425 ( 0.000 6.907 -2.970) 7.518 2.648 ( 0.000 -3.705 -0.622) 3.757 2.648 ( -0.000 3.705 0.622) 3.757 2.657 ( 0.000 -4.141 -4.713) 6.274 2.657 ( -0.000 4.141 4.713) 6.274 2.958 ( 0.000 4.424 -3.034) 5.365 2.958 ( -0.000 -4.424 3.034) 5.365 3.055 ( 0.000 -15.531 -4.213) 16.093 3.055 ( -0.000 15.531 4.213) 16.093 3.780 ( -0.000 -1.420 0.641) 1.558 3.780 ( 0.000 1.420 -0.641) 1.558 3.879 ( -0.000 -4.797 1.075) 4.916 3.879 ( 0.000 4.797 -1.075) 4.916 4.106 ( 0.000 4.505 -4.558) 6.409 4.106 ( -0.000 -4.505 4.558) 6.409 4.343 ( 0.000 -1.722 -1.946) 2.599 4.343 ( -0.000 1.722 1.946) 2.599 4.596 ( 0.000 2.873 -3.936) 4.874 4.596 ( -0.000 -2.873 3.936) 4.874 4.853 ( 0.000 0.124 -5.241) 5.243 4.853 ( -0.000 -0.124 5.241) 5.243 5.000 ( 0.000 0.406 -5.942) 5.956 5.000 ( -0.000 -0.406 5.942) 5.956 5.179 ( 0.000 -4.306 -3.446) 5.515 5.179 ( -0.000 4.306 3.446) 5.515 5.565 ( 0.000 5.562 -5.670) 7.943 5.565 ( -0.000 -5.562 5.670) 7.943 5.663 ( 0.000 -6.137 -6.433) 8.891 5.663 ( -0.000 6.137 6.433) 8.891 5.947 ( 0.000 1.502 -5.525) 5.726 5.947 ( -0.000 -1.502 5.525) 5.726 6.319 ( -0.000 -1.702 0.199) 1.714 6.319 ( 0.000 1.702 -0.199) 1.714 6.737 ( 0.000 -0.688 -4.152) 4.208 6.737 ( -0.000 0.688 4.152) 4.208 7.656 ( 0.000 -7.045 -1.149) 7.138 7.656 ( -0.000 7.045 1.149) 7.138 7.677 ( 0.000 -6.858 -0.706) 6.894 7.677 ( -0.000 6.858 0.706) 6.894 11.514 ( 0.000 -1.106 -8.419) 8.492 11.514 ( -0.000 1.106 8.419) 8.492 12.608 ( 0.000 0.371 -0.718) 0.808 12.608 ( -0.000 -0.371 0.718) 0.808 12.654 ( 0.000 0.376 -0.786) 0.872 12.654 ( -0.000 -0.376 0.786) 0.872 13.285 ( -0.000 -5.384 1.041) 5.484 13.285 ( 0.000 5.384 -1.041) 5.484 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 4.438 -12.359 -9.607) 16.270 1.511 ( 2.331 -13.176 -13.896) 19.291 1.946 ( 2.101 7.014 -2.905) 7.877 1.967 ( 0.274 4.905 2.344) 5.443 2.184 ( 0.468 -1.071 -2.375) 2.647 2.207 ( -0.678 1.583 2.292) 2.867 2.246 ( -1.505 -5.424 1.737) 5.891 2.456 ( -1.147 -2.284 0.075) 2.557 2.569 ( 0.002 -2.865 -5.097) 5.846 2.583 ( 3.887 -7.691 -3.422) 9.272 2.668 ( -0.575 1.661 0.569) 1.848 2.710 ( -0.097 1.608 0.962) 1.876 2.735 ( -0.595 -1.969 -3.135) 3.749 2.888 ( -4.251 -1.301 -2.938) 5.329 2.949 ( -4.104 2.061 -0.343) 4.605 3.505 ( 3.847 14.995 -1.352) 15.539 3.698 ( 1.810 -7.526 6.784) 10.292 3.730 ( -1.247 -1.499 2.078) 2.849 3.795 ( -2.575 -2.461 -4.786) 5.966 3.907 ( -1.416 0.330 2.062) 2.523 4.028 ( -3.472 -3.549 1.672) 5.239 4.220 ( -2.291 4.314 -3.279) 5.883 4.279 ( -0.019 3.653 0.878) 3.757 4.439 ( 2.168 3.256 -0.838) 4.000 4.444 ( -8.511 2.433 -1.003) 8.908 4.546 ( -6.478 3.405 -6.587) 9.846 4.726 ( -9.815 -3.644 -0.044) 10.470 4.867 ( -2.202 2.196 -4.999) 5.887 4.905 ( -1.645 -1.081 0.581) 2.053 4.930 ( -1.339 -1.143 6.059) 6.309 5.064 ( -2.053 -3.120 1.131) 3.902 5.226 ( -0.845 0.758 8.103) 8.182 5.405 ( 1.073 -5.750 -2.717) 6.450 5.573 ( 0.967 -1.640 3.641) 4.109 5.683 ( 4.229 -1.370 -0.043) 4.445 5.727 ( -5.125 5.849 3.194) 8.407 5.827 ( -3.837 -3.943 5.961) 8.112 5.903 ( -3.529 -0.572 -4.685) 5.893 6.250 ( 1.149 -2.211 2.115) 3.268 6.268 ( -1.926 -1.548 3.268) 4.097 6.563 ( -5.952 -4.911 1.816) 7.928 6.669 ( -2.547 -1.390 4.639) 5.471 7.377 ( -0.817 -8.510 -1.488) 8.678 7.508 ( 4.442 -9.990 -2.458) 11.206 7.765 ( -5.802 7.902 0.559) 9.819 7.886 ( -0.771 6.096 1.171) 6.255 11.481 ( -1.028 -0.337 -7.576) 7.653 11.527 ( -0.924 1.211 8.123) 8.264 12.606 ( 0.764 -0.489 0.530) 1.050 12.618 ( 0.008 0.113 -0.544) 0.555 12.637 ( 0.517 -1.250 0.262) 1.377 12.662 ( 0.159 0.173 -0.968) 0.996 13.133 ( 0.188 -6.139 2.799) 6.750 13.327 ( -2.394 2.065 -2.018) 3.750 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 15.577 15.577 0.000) 22.029 0.818 ( 18.642 18.642 0.000) 26.363 1.399 ( 27.642 27.642 0.000) 39.091 1.985 ( -1.092 -1.092 0.000) 1.545 2.007 ( -0.223 -0.223 0.000) 0.316 2.266 ( -0.068 -0.068 0.000) 0.097 2.329 ( -0.181 -0.181 0.000) 0.256 2.356 ( 4.493 4.493 0.000) 6.354 2.361 ( -2.562 -2.562 0.000) 3.623 2.525 ( 4.755 4.755 0.000) 6.725 2.732 ( -2.645 -2.645 0.000) 3.741 2.737 ( -1.061 -1.061 0.000) 1.501 2.765 ( -1.333 -1.333 0.000) 1.885 2.846 ( 0.100 0.100 0.000) 0.141 2.856 ( -1.250 -1.250 0.000) 1.768 3.415 ( 1.158 1.158 0.000) 1.638 3.708 ( 5.355 5.355 0.000) 7.573 3.848 ( -2.884 -2.884 0.000) 4.078 3.858 ( -5.932 -5.932 0.000) 8.390 4.041 ( -3.275 -3.275 0.000) 4.631 4.170 ( 2.082 2.082 0.000) 2.944 4.178 ( 0.525 0.525 0.000) 0.743 4.330 ( 3.409 3.409 0.000) 4.820 4.351 ( -7.668 -7.668 0.000) 10.844 4.443 ( -5.400 -5.400 0.000) 7.637 4.467 ( 3.055 3.055 0.000) 4.321 4.645 ( -6.344 -6.344 0.000) 8.971 4.751 ( 0.277 0.277 0.000) 0.391 4.902 ( 2.393 2.393 0.000) 3.384 5.028 ( 4.677 4.677 0.000) 6.614 5.110 ( 8.710 8.710 0.000) 12.318 5.250 ( -2.267 -2.267 0.000) 3.206 5.536 ( -1.982 -1.982 0.000) 2.803 5.546 ( 4.028 4.028 0.000) 5.696 5.560 ( -1.236 -1.236 0.000) 1.748 5.796 ( 5.185 5.185 0.000) 7.332 5.833 ( -3.400 -3.400 0.000) 4.808 5.974 ( -0.179 -0.179 0.000) 0.254 6.253 ( -1.208 -1.208 0.000) 1.709 6.480 ( -1.166 -1.166 0.000) 1.649 6.621 ( -2.133 -2.133 0.000) 3.017 6.759 ( 3.471 3.471 0.000) 4.908 7.170 ( 5.554 5.554 0.000) 7.855 7.253 ( 7.532 7.532 0.000) 10.652 7.913 ( -4.819 -4.819 0.000) 6.815 7.997 ( -1.809 -1.809 0.000) 2.559 11.237 ( 0.244 0.244 0.000) 0.345 11.776 ( -0.682 -0.682 0.000) 0.964 12.583 ( 0.850 0.850 0.000) 1.202 12.586 ( 1.911 1.911 0.000) 2.702 12.647 ( -0.609 -0.609 0.000) 0.861 12.653 ( -0.640 -0.640 0.000) 0.904 13.169 ( 1.046 1.046 0.000) 1.479 13.251 ( 1.930 1.930 0.000) 2.729 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 13.041 13.041 0.000) 18.443 1.569 ( 15.445 15.445 0.000) 21.842 1.940 ( -0.863 -0.863 0.000) 1.221 2.000 ( -0.152 -0.152 0.000) 0.215 2.078 ( 5.011 5.011 0.000) 7.087 2.210 ( -3.976 -3.976 0.000) 5.623 2.256 ( -0.736 -0.736 0.000) 1.041 2.317 ( -0.364 -0.364 0.000) 0.515 2.552 ( -4.577 -4.577 0.000) 6.472 2.569 ( -4.382 -4.382 0.000) 6.198 2.601 ( -4.456 -4.456 0.000) 6.302 2.719 ( -4.660 -4.660 0.000) 6.591 2.760 ( 1.651 1.651 0.000) 2.335 2.883 ( 13.156 13.156 0.000) 18.606 2.930 ( 5.190 5.190 0.000) 7.339 3.349 ( -2.753 -2.753 0.000) 3.893 3.596 ( -5.504 -5.504 0.000) 7.784 3.883 ( 5.461 5.461 0.000) 7.723 3.884 ( -2.827 -2.827 0.000) 3.997 3.888 ( 2.841 2.841 0.000) 4.018 3.976 ( -8.901 -8.901 0.000) 12.587 4.168 ( -9.651 -9.651 0.000) 13.649 4.183 ( -2.190 -2.190 0.000) 3.097 4.195 ( -0.387 -0.387 0.000) 0.548 4.312 ( -4.429 -4.429 0.000) 6.263 4.437 ( 1.100 1.100 0.000) 1.556 4.544 ( 0.598 0.598 0.000) 0.846 4.631 ( -5.422 -5.422 0.000) 7.668 4.907 ( -1.229 -1.229 0.000) 1.738 5.130 ( -3.940 -3.940 0.000) 5.572 5.145 ( -0.721 -0.721 0.000) 1.019 5.296 ( -15.727 -15.727 0.000) 22.242 5.384 ( -5.591 -5.591 0.000) 7.907 5.398 ( 3.892 3.892 0.000) 5.504 5.457 ( -3.782 -3.782 0.000) 5.349 5.796 ( 3.935 3.935 0.000) 5.565 5.975 ( 2.026 2.026 0.000) 2.865 5.998 ( 3.661 3.661 0.000) 5.177 6.160 ( -3.034 -3.034 0.000) 4.290 6.251 ( -9.676 -9.676 0.000) 13.685 6.422 ( -5.995 -5.995 0.000) 8.478 6.717 ( -5.402 -5.402 0.000) 7.640 7.364 ( 2.731 2.731 0.000) 3.862 7.548 ( 5.042 5.042 0.000) 7.130 7.647 ( -6.469 -6.469 0.000) 9.148 7.893 ( -2.680 -2.680 0.000) 3.790 11.191 ( -2.159 -2.159 0.000) 3.053 11.755 ( -0.193 -0.193 0.000) 0.272 12.604 ( -1.406 -1.406 0.000) 1.989 12.630 ( 1.100 1.100 0.000) 1.555 12.631 ( -0.058 -0.058 0.000) 0.082 12.682 ( 2.154 2.154 0.000) 3.047 13.196 ( 0.094 0.094 0.000) 0.133 13.229 ( -2.782 -2.782 0.000) 3.934 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.383 ( -0.000 -0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.928 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.469 ( 0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 5.935 ( -0.000 -0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.483 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.754 ( 0.000 0.000 0.000) 0.000 12.566 ( 0.000 0.000 0.000) 0.000 12.632 ( 0.000 0.000 0.000) 0.000 12.659 ( 0.000 0.000 0.000) 0.000 12.735 ( 0.000 0.000 0.000) 0.000 13.135 ( 0.000 0.000 0.000) 0.000 13.192 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 -17.621 -17.153) 24.592 0.828 ( 0.000 -19.654 -18.400) 26.923 1.288 ( 0.000 -32.968 -26.103) 42.050 1.981 ( 0.000 3.639 -1.538) 3.951 2.037 ( -0.000 -1.113 0.131) 1.120 2.259 ( -0.000 -1.887 2.715) 3.307 2.263 ( -0.000 -2.236 3.095) 3.818 2.315 ( -0.000 1.563 1.413) 2.107 2.431 ( 0.000 -0.327 -2.044) 2.070 2.459 ( 0.000 -2.808 -1.123) 3.024 2.744 ( -0.000 4.535 0.371) 4.550 2.795 ( 0.000 1.834 -5.058) 5.380 2.807 ( 0.000 3.075 -1.796) 3.561 2.832 ( -0.000 0.175 1.257) 1.269 2.914 ( 0.000 -3.578 -2.521) 4.377 3.465 ( 0.000 -0.140 -8.441) 8.442 3.596 ( -0.000 -8.002 4.982) 9.426 3.868 ( -0.000 2.917 2.203) 3.655 3.938 ( -0.000 6.433 1.329) 6.569 4.010 ( -0.000 -0.126 6.283) 6.284 4.029 ( -0.000 -5.091 5.449) 7.457 4.276 ( 0.000 -1.835 -1.476) 2.355 4.298 ( 0.000 -0.191 -2.987) 2.993 4.336 ( -0.000 -0.441 1.902) 1.952 4.570 ( 0.000 6.146 -6.147) 8.692 4.578 ( 0.000 4.823 -5.536) 7.343 4.750 ( 0.000 -2.156 -2.015) 2.951 4.786 ( -0.000 -4.142 0.218) 4.148 4.868 ( -0.000 -4.719 2.017) 5.132 4.890 ( -0.000 -6.539 -0.259) 6.544 5.019 ( 0.000 -8.867 -2.680) 9.264 5.222 ( -0.000 1.755 6.198) 6.442 5.447 ( -0.000 -0.054 1.485) 1.486 5.527 ( -0.000 -3.831 4.413) 5.844 5.572 ( -0.000 7.845 1.393) 7.968 5.803 ( 0.000 -1.581 -8.137) 8.289 5.863 ( -0.000 -6.160 3.824) 7.250 5.938 ( -0.000 -5.186 3.055) 6.019 6.225 ( -0.000 -0.915 4.482) 4.574 6.387 ( -0.000 -1.366 9.828) 9.922 6.622 ( -0.000 -1.700 4.842) 5.132 6.636 ( -0.000 -7.192 5.203) 8.877 7.152 ( 0.000 -8.985 -2.597) 9.352 7.162 ( 0.000 -8.696 -1.456) 8.817 7.982 ( -0.000 3.418 0.251) 3.427 7.990 ( -0.000 3.435 0.477) 3.468 11.316 ( 0.000 -0.908 -7.919) 7.970 11.717 ( -0.000 0.852 6.777) 6.830 12.561 ( 0.000 -1.122 -0.659) 1.301 12.579 ( -0.000 -1.705 0.473) 1.769 12.653 ( 0.000 0.789 -0.295) 0.842 12.660 ( -0.000 0.141 0.241) 0.279 13.098 ( -0.000 -3.262 5.898) 6.740 13.260 ( 0.000 -3.128 -3.645) 4.803 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.000 22.386 4.544) 22.842 1.279 ( -0.000 20.556 9.077) 22.471 1.872 ( -0.000 -6.053 1.462) 6.227 1.925 ( -0.000 18.845 10.968) 21.805 2.048 ( 0.000 0.692 -0.004) 0.692 2.258 ( 0.000 -1.652 -1.887) 2.508 2.344 ( 0.000 4.363 -2.176) 4.876 2.374 ( 0.000 9.868 -0.037) 9.868 2.469 ( -0.000 3.942 3.057) 4.989 2.547 ( 0.000 4.935 -0.346) 4.947 2.631 ( -0.000 -4.959 1.176) 5.097 2.737 ( -0.000 -2.871 0.200) 2.878 2.772 ( -0.000 -1.040 2.815) 3.001 2.840 ( -0.000 1.459 0.911) 1.720 2.991 ( -0.000 3.171 1.446) 3.486 3.386 ( -0.000 -8.456 3.778) 9.262 3.798 ( 0.000 7.525 -4.196) 8.616 3.808 ( 0.000 -1.924 -2.391) 3.069 3.824 ( 0.000 -2.097 -2.147) 3.001 3.972 ( 0.000 -3.765 -1.228) 3.960 4.117 ( 0.000 2.507 -2.996) 3.907 4.186 ( -0.000 -7.443 1.582) 7.609 4.274 ( -0.000 -0.971 2.903) 3.061 4.372 ( 0.000 0.684 -0.570) 0.891 4.528 ( -0.000 -0.052 4.560) 4.560 4.546 ( -0.000 3.837 0.399) 3.858 4.791 ( -0.000 1.402 1.830) 2.306 4.873 ( -0.000 3.838 2.319) 4.484 4.971 ( 0.000 3.897 -6.075) 7.218 5.035 ( 0.000 5.845 -3.601) 6.865 5.111 ( 0.000 -0.763 -0.279) 0.813 5.290 ( -0.000 7.986 4.770) 9.302 5.399 ( 0.000 -6.882 -4.929) 8.465 5.472 ( -0.000 0.176 4.974) 4.977 5.617 ( 0.000 4.487 -4.126) 6.096 5.845 ( -0.000 1.863 6.185) 6.460 5.906 ( 0.000 -3.894 -2.465) 4.608 6.017 ( 0.000 3.478 -7.021) 7.835 6.282 ( 0.000 3.248 -1.397) 3.536 6.389 ( 0.000 -1.840 -4.021) 4.422 6.666 ( 0.000 1.715 -0.709) 1.856 6.784 ( 0.000 4.945 -4.637) 6.779 7.388 ( -0.000 11.632 1.052) 11.680 7.395 ( -0.000 12.561 1.598) 12.663 7.871 ( 0.000 -6.873 -0.725) 6.911 7.874 ( -0.000 -7.135 -0.287) 7.141 11.342 ( -0.000 1.405 6.708) 6.854 11.690 ( 0.000 -1.600 -6.318) 6.517 12.587 ( -0.000 0.999 0.815) 1.290 12.610 ( 0.000 0.903 -0.732) 1.163 12.639 ( -0.000 -0.161 0.854) 0.869 12.659 ( 0.000 0.170 -0.572) 0.597 13.192 ( 0.000 5.074 -2.576) 5.691 13.316 ( -0.000 1.009 1.518) 1.823 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.617 12.811 2.889) 13.147 1.697 ( 4.505 15.246 -0.688) 15.912 1.763 ( 2.138 -2.384 -2.515) 4.072 1.947 ( -0.189 -5.079 -6.831) 8.515 2.136 ( -0.047 0.465 3.520) 3.550 2.225 ( -0.111 -1.949 -0.690) 2.071 2.333 ( -1.887 -8.361 3.031) 9.091 2.410 ( -4.255 6.128 -0.674) 7.491 2.490 ( -5.855 3.800 5.755) 9.047 2.616 ( -3.455 -2.797 0.686) 4.498 2.669 ( -1.403 2.177 -2.042) 3.298 2.724 ( 0.324 -1.152 -3.451) 3.653 2.858 ( -3.443 4.199 -0.884) 5.501 2.921 ( -6.242 2.155 -0.545) 6.626 3.057 ( 8.108 11.879 4.748) 15.145 3.189 ( 4.964 -7.538 -1.909) 9.225 3.710 ( -3.350 -1.992 2.200) 4.476 3.778 ( 0.610 -5.456 1.202) 5.620 3.888 ( -0.213 0.492 -1.603) 1.691 3.924 ( 1.305 -0.289 -1.024) 1.683 4.022 ( -1.575 -2.432 2.732) 3.983 4.159 ( -1.383 4.239 -2.541) 5.132 4.276 ( -4.407 4.797 0.280) 6.519 4.318 ( -7.987 -1.249 -1.603) 8.241 4.424 ( -6.643 0.788 2.786) 7.246 4.566 ( -6.205 3.658 -2.485) 7.620 4.738 ( -6.345 -1.217 2.428) 6.902 4.780 ( -9.751 2.518 4.130) 10.885 4.970 ( -2.296 -0.256 -8.521) 8.829 5.038 ( -2.258 -0.561 0.096) 2.329 5.133 ( -2.276 -2.227 -6.590) 7.318 5.230 ( -0.197 -8.140 -4.019) 9.081 5.385 ( -4.264 3.793 10.720) 12.144 5.487 ( 1.059 -2.796 8.849) 9.340 5.619 ( -11.966 -6.868 2.121) 13.959 5.778 ( 5.493 2.807 -4.367) 7.559 5.841 ( -2.180 -0.223 -2.454) 3.290 6.044 ( -2.278 1.258 -7.650) 8.081 6.224 ( -3.190 -3.022 3.682) 5.733 6.282 ( -3.061 -3.061 1.321) 4.526 6.573 ( -8.174 -1.321 3.477) 8.981 6.732 ( -6.490 -3.766 -3.182) 8.150 7.559 ( -4.601 9.659 0.660) 10.719 7.591 ( -4.512 -8.893 -0.664) 9.994 7.688 ( 0.476 9.380 1.242) 9.474 7.755 ( 2.268 -8.461 -1.572) 8.900 11.333 ( -3.064 0.847 7.101) 7.780 11.658 ( 0.304 -1.322 -6.504) 6.644 12.610 ( 0.800 -0.072 -0.004) 0.803 12.613 ( -0.948 0.060 -0.159) 0.963 12.657 ( 1.777 -0.130 0.101) 1.785 12.661 ( -0.291 0.786 -0.037) 0.839 13.237 ( -2.615 -4.898 0.687) 5.595 13.273 ( -2.543 4.282 -0.821) 5.048 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 19.362 4.564 -8.067) 21.466 1.290 ( 19.556 6.876 -4.415) 21.194 1.899 ( -5.678 2.617 -1.622) 6.459 1.999 ( 3.669 2.405 -1.555) 4.655 2.057 ( 6.256 2.557 -5.883) 8.960 2.252 ( -1.260 -1.322 2.418) 3.031 2.280 ( 3.490 -2.876 1.482) 4.759 2.424 ( 0.623 -1.988 -5.279) 5.675 2.501 ( 3.983 4.851 -0.082) 6.277 2.576 ( 7.316 3.919 2.679) 8.721 2.649 ( 0.875 2.366 -1.414) 2.892 2.695 ( -2.621 -3.437 -0.728) 4.384 2.764 ( -2.087 -1.186 1.443) 2.801 2.841 ( 1.071 -2.031 -1.051) 2.526 2.918 ( 1.639 -3.260 -2.965) 4.702 3.428 ( -8.416 2.506 -5.136) 10.173 3.741 ( -2.046 -6.088 0.478) 6.440 3.785 ( 0.734 -1.501 2.667) 3.148 3.814 ( 7.348 0.936 4.260) 8.545 3.954 ( -1.688 -2.815 2.133) 3.915 4.089 ( 0.614 -0.397 3.560) 3.635 4.153 ( -6.581 -1.732 -2.676) 7.312 4.266 ( -3.117 -1.911 -2.141) 4.237 4.413 ( -6.526 -1.834 -0.591) 6.805 4.421 ( -0.844 -5.812 -4.928) 7.666 4.465 ( 5.065 -4.252 0.443) 6.628 4.684 ( 4.590 -11.552 -3.239) 12.845 4.779 ( -1.241 -3.206 -3.662) 5.023 4.935 ( 2.891 -1.411 2.999) 4.398 5.078 ( -2.533 -1.410 5.022) 5.798 5.130 ( 2.371 2.144 7.623) 8.266 5.266 ( 5.496 -0.573 -4.584) 7.180 5.411 ( -5.769 0.711 4.891) 7.596 5.534 ( -1.804 2.666 -6.237) 7.019 5.679 ( 2.916 0.244 1.682) 3.375 5.777 ( -4.038 -7.050 -1.644) 8.289 5.829 ( 0.730 -0.388 -0.556) 0.996 5.979 ( 3.818 -3.227 6.665) 8.331 6.244 ( 0.865 -1.657 -1.024) 2.131 6.359 ( -3.214 -3.814 4.676) 6.837 6.580 ( 0.280 -6.591 0.268) 6.603 6.764 ( 0.826 -2.575 4.354) 5.126 7.351 ( 9.153 -0.587 -1.084) 9.235 7.467 ( 10.267 4.054 -1.644) 11.160 7.775 ( -7.603 -5.596 0.429) 9.450 7.908 ( -5.497 -0.016 1.074) 5.601 11.319 ( 0.393 -1.908 -7.244) 7.502 11.688 ( -1.306 -0.203 6.725) 6.853 12.604 ( 0.506 1.014 -0.385) 1.196 12.620 ( -0.030 0.395 0.458) 0.606 12.640 ( 1.025 0.471 -0.224) 1.150 12.649 ( 0.329 -0.375 -0.219) 0.545 13.183 ( 3.712 -0.610 2.268) 4.392 13.295 ( -0.481 -1.893 -1.338) 2.368 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 5.032 -5.032 -5.547) 9.023 1.845 ( 5.066 -5.066 -10.562) 12.763 1.890 ( -4.098 4.098 2.004) 6.132 2.039 ( 0.286 -0.286 -1.060) 1.134 2.123 ( -2.083 2.083 0.645) 3.015 2.165 ( 2.717 -2.717 4.444) 5.874 2.231 ( 0.399 -0.399 0.926) 1.084 2.362 ( -4.373 4.373 -0.670) 6.221 2.462 ( -4.565 4.565 5.804) 8.682 2.559 ( -5.305 5.305 6.239) 9.757 2.646 ( -3.218 3.218 -1.481) 4.786 2.718 ( -1.377 1.377 -6.062) 6.367 2.789 ( -5.101 5.101 -1.406) 7.349 2.874 ( 0.738 -0.738 -5.453) 5.552 3.049 ( 7.851 -7.851 -2.311) 11.341 3.474 ( -4.497 4.497 0.585) 6.387 3.648 ( -1.170 1.170 5.097) 5.359 3.672 ( 5.306 -5.306 6.741) 10.087 3.886 ( 1.856 -1.856 -0.982) 2.803 3.926 ( -1.296 1.296 0.954) 2.067 3.996 ( -0.791 0.791 -11.031) 11.087 4.116 ( -6.734 6.734 0.605) 9.543 4.230 ( -4.877 4.877 0.105) 6.898 4.298 ( -5.601 5.601 -3.326) 8.591 4.396 ( -8.120 8.120 1.025) 11.529 4.503 ( -2.946 2.946 2.055) 4.645 4.568 ( -4.487 4.487 -3.628) 7.310 4.689 ( -4.606 4.606 5.158) 8.309 4.923 ( 2.910 -2.910 -1.384) 4.342 4.978 ( -2.631 2.631 -7.002) 7.929 5.065 ( 0.941 -0.941 3.842) 4.066 5.129 ( 2.367 -2.367 -2.840) 4.390 5.339 ( -5.425 5.425 8.953) 11.790 5.359 ( -5.635 5.635 11.811) 14.248 5.438 ( 2.776 -2.776 4.107) 5.682 5.763 ( -2.573 2.573 -11.184) 11.761 5.893 ( 2.081 -2.081 -2.380) 3.785 5.964 ( -0.170 0.170 -5.202) 5.208 6.173 ( 1.115 -1.115 5.225) 5.458 6.312 ( 1.281 -1.281 -0.663) 1.930 6.360 ( -4.501 4.501 5.899) 8.679 6.549 ( -2.764 2.764 -0.336) 3.924 7.416 ( 2.485 -2.485 -0.867) 3.619 7.608 ( -7.171 7.171 0.656) 10.163 7.664 ( 5.306 -5.306 -2.073) 7.785 7.803 ( -4.251 4.251 1.101) 6.111 11.295 ( -2.491 2.491 8.367) 9.078 11.649 ( 0.691 -0.691 -7.162) 7.229 12.595 ( -1.201 1.201 -0.117) 1.702 12.618 ( 0.324 -0.324 -0.600) 0.755 12.672 ( -0.057 0.057 0.494) 0.501 12.681 ( 2.002 -2.002 -0.216) 2.839 13.121 ( 2.083 -2.083 1.039) 3.123 13.285 ( -3.921 3.921 -1.098) 5.653 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 12.020 4.337 -4.773) 13.641 1.803 ( -5.179 5.724 -0.635) 7.745 1.889 ( 9.905 8.509 3.446) 13.505 1.950 ( -2.932 0.472 5.600) 6.339 2.133 ( -2.469 -0.538 -2.157) 3.323 2.195 ( 2.664 -4.795 1.742) 5.755 2.290 ( -0.771 -1.416 -1.431) 2.155 2.316 ( -4.571 -2.076 -0.062) 5.021 2.398 ( 0.495 -2.066 -7.997) 8.274 2.521 ( -2.965 -4.457 -3.535) 6.415 2.607 ( 1.551 -4.549 0.493) 4.832 2.666 ( 0.436 -10.125 -0.321) 10.140 2.732 ( 0.753 0.142 5.649) 5.700 2.855 ( 2.550 -2.345 8.838) 9.493 3.229 ( -2.407 7.744 -6.733) 10.540 3.320 ( 3.830 6.066 1.519) 7.333 3.594 ( 3.199 -7.450 -4.982) 9.517 3.795 ( -4.426 1.386 -2.840) 5.438 3.872 ( 1.675 -0.265 0.158) 1.703 3.941 ( -0.383 -0.239 2.171) 2.217 4.001 ( -1.586 -0.802 0.778) 1.941 4.048 ( -1.855 -12.351 -0.381) 12.495 4.119 ( 3.395 -9.014 2.457) 9.941 4.146 ( 4.985 0.003 5.018) 7.073 4.325 ( -0.704 -3.901 -4.023) 5.648 4.471 ( 0.673 -1.680 0.768) 1.966 4.559 ( -2.333 -7.438 -1.638) 7.965 4.599 ( 3.461 -6.500 -1.618) 7.540 4.922 ( 1.606 -1.785 3.697) 4.409 4.984 ( -1.659 -3.964 -3.365) 5.458 5.088 ( -2.588 -0.931 2.373) 3.633 5.197 ( -2.608 -5.744 4.015) 7.477 5.274 ( -0.320 -4.695 -9.245) 10.374 5.324 ( -2.717 -6.942 -3.953) 8.438 5.509 ( -3.476 -1.058 -2.950) 4.680 5.754 ( -2.614 -6.446 12.988) 14.734 5.889 ( 1.814 4.012 1.414) 4.625 5.969 ( 0.961 -2.398 6.713) 7.192 6.195 ( -0.794 0.049 -5.887) 5.940 6.231 ( 2.072 -1.682 -4.155) 4.938 6.376 ( -0.903 -7.714 -2.865) 8.279 6.562 ( -3.993 -8.250 3.737) 9.898 7.464 ( 5.374 -3.648 -0.888) 6.555 7.507 ( -5.204 -2.992 0.885) 6.068 7.682 ( 5.151 -0.692 -1.960) 5.554 7.788 ( -4.503 0.850 2.487) 5.214 11.261 ( 0.485 -2.986 -8.966) 9.463 11.665 ( -0.785 0.291 7.945) 7.989 12.585 ( -0.287 -1.330 -0.145) 1.368 12.612 ( 0.471 -0.452 1.379) 1.526 12.672 ( 0.284 1.105 -1.453) 1.847 12.705 ( -0.061 2.137 0.309) 2.160 13.174 ( -2.620 -2.693 -0.673) 3.817 13.213 ( 2.374 -2.554 0.927) 3.609 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -14.307 14.307 10.444) 22.769 0.912 ( -11.929 11.929 16.949) 23.913 1.612 ( -22.663 22.663 19.288) 37.407 2.002 ( 0.601 -0.601 1.660) 1.865 2.011 ( 0.405 -0.405 0.292) 0.643 2.244 ( -0.258 0.258 -2.410) 2.438 2.294 ( 1.898 -1.898 -1.821) 3.244 2.331 ( -5.053 5.053 -2.689) 7.636 2.424 ( 0.319 -0.319 4.850) 4.871 2.489 ( -2.684 2.684 -2.533) 4.564 2.714 ( 1.967 -1.967 -0.389) 2.809 2.755 ( 2.939 -2.939 2.085) 4.650 2.809 ( 1.495 -1.495 -0.882) 2.291 2.868 ( 1.219 -1.219 1.330) 2.177 2.871 ( -1.234 1.234 5.027) 5.322 3.498 ( -1.025 1.025 8.493) 8.616 3.657 ( -5.506 5.506 -4.927) 9.215 3.817 ( 3.481 -3.481 -2.703) 5.616 3.850 ( 6.467 -6.467 -1.126) 9.215 3.996 ( 1.909 -1.909 -4.174) 4.971 4.032 ( -2.374 2.374 -7.302) 8.037 4.247 ( -0.174 0.174 2.224) 2.238 4.349 ( 2.350 -2.350 -0.012) 3.324 4.365 ( -1.989 1.989 1.375) 3.132 4.500 ( 5.021 -5.021 5.831) 9.188 4.531 ( 1.685 -1.685 5.499) 5.993 4.656 ( 5.562 -5.562 1.545) 8.016 4.791 ( -0.408 0.408 4.021) 4.062 4.865 ( -3.300 3.300 -2.063) 5.102 5.036 ( -5.696 5.696 -6.662) 10.453 5.075 ( -3.977 3.977 3.312) 6.527 5.199 ( 0.568 -0.568 -4.869) 4.934 5.456 ( 0.431 -0.431 -5.400) 5.434 5.575 ( -3.598 3.598 1.104) 5.206 5.590 ( -0.880 0.880 0.911) 1.543 5.825 ( -0.658 0.658 2.129) 2.324 5.843 ( 1.919 -1.919 0.009) 2.714 5.922 ( -0.339 0.339 -4.277) 4.304 6.224 ( -0.341 0.341 -2.532) 2.578 6.393 ( 0.001 -0.001 -8.498) 8.498 6.583 ( 1.001 -1.001 -3.901) 4.150 6.710 ( -3.683 3.683 -4.741) 7.043 7.189 ( -5.170 5.170 1.900) 7.554 7.269 ( -7.606 7.606 1.725) 10.894 7.911 ( 4.881 -4.881 -0.216) 6.906 7.989 ( 1.868 -1.868 -0.703) 2.733 11.315 ( -0.004 0.004 7.662) 7.662 11.710 ( 0.680 -0.680 -6.753) 6.821 12.587 ( -1.106 1.106 0.383) 1.611 12.588 ( -1.727 1.727 0.051) 2.443 12.643 ( 0.688 -0.688 -0.281) 1.013 12.654 ( 0.501 -0.501 0.281) 0.762 13.120 ( -2.016 2.016 -4.714) 5.509 13.279 ( -1.352 1.352 2.836) 3.420 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 0.000 -12.741 -13.428) 18.511 1.499 ( 0.000 -14.036 -13.356) 19.375 1.918 ( 0.000 8.296 -3.475) 8.995 1.964 ( -0.000 4.140 2.692) 4.938 2.174 ( 0.000 -3.184 -5.625) 6.464 2.214 ( -0.000 1.810 2.714) 3.262 2.277 ( -0.000 -6.007 4.992) 7.811 2.408 ( 0.000 -16.918 -5.534) 17.800 2.561 ( 0.000 -6.643 -6.828) 9.526 2.567 ( 0.000 -3.514 -2.236) 4.165 2.653 ( 0.000 2.046 -1.106) 2.326 2.744 ( -0.000 3.623 3.065) 4.746 2.749 ( 0.000 3.522 -0.976) 3.655 2.927 ( 0.000 -2.435 -5.436) 5.957 3.010 ( 0.000 -0.506 -0.231) 0.556 3.445 ( 0.000 15.210 -1.420) 15.276 3.682 ( -0.000 -9.222 6.917) 11.528 3.762 ( -0.000 0.864 2.562) 2.704 3.825 ( 0.000 0.097 -2.412) 2.414 3.922 ( -0.000 -0.183 3.062) 3.067 4.064 ( -0.000 -0.781 3.238) 3.331 4.232 ( 0.000 5.598 -2.395) 6.089 4.316 ( 0.000 -1.188 -2.771) 3.015 4.378 ( 0.000 -0.577 -1.488) 1.596 4.546 ( -0.000 1.011 0.137) 1.020 4.641 ( 0.000 2.063 -6.418) 6.741 4.835 ( -0.000 -1.515 6.467) 6.642 4.844 ( 0.000 -1.010 -3.677) 3.813 4.959 ( 0.000 -4.222 -5.383) 6.841 4.962 ( -0.000 -2.596 3.445) 4.313 5.096 ( -0.000 -3.397 1.984) 3.934 5.277 ( -0.000 4.705 7.568) 8.912 5.355 ( -0.000 -11.989 -0.790) 12.015 5.557 ( -0.000 -4.672 1.555) 4.924 5.586 ( 0.000 -2.139 -6.051) 6.418 5.806 ( -0.000 5.309 9.436) 10.827 5.876 ( -0.000 -4.625 5.159) 6.929 5.944 ( 0.000 -1.450 -4.152) 4.398 6.238 ( -0.000 -5.205 3.466) 6.253 6.299 ( -0.000 -3.498 4.940) 6.053 6.653 ( -0.000 -6.427 0.407) 6.440 6.677 ( -0.000 -5.813 6.067) 8.403 7.416 ( 0.000 -11.343 -1.739) 11.476 7.432 ( 0.000 -11.468 -2.053) 11.650 7.857 ( -0.000 7.479 0.690) 7.511 7.867 ( 0.000 7.298 0.362) 7.307 11.495 ( 0.000 -0.580 -8.588) 8.607 11.537 ( -0.000 0.880 9.169) 9.211 12.594 ( -0.000 -1.034 0.922) 1.385 12.604 ( 0.000 -1.140 -0.770) 1.376 12.649 ( -0.000 0.311 0.354) 0.471 12.659 ( 0.000 0.284 -1.251) 1.283 13.132 ( -0.000 -8.277 3.411) 8.952 13.355 ( 0.000 1.169 -2.424) 2.692 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 26.930 -0.000) 26.930 0.623 ( 0.000 28.013 -0.000) 28.013 0.978 ( 0.000 43.157 -0.000) 43.157 1.965 ( -0.000 -4.370 0.000) 4.370 2.038 ( 0.000 1.637 -0.000) 1.637 2.284 ( 0.000 1.143 -0.000) 1.143 2.293 ( 0.000 1.652 -0.000) 1.652 2.330 ( -0.000 -0.218 0.000) 0.218 2.413 ( -0.000 -0.098 0.000) 0.098 2.454 ( 0.000 3.521 -0.000) 3.521 2.738 ( -0.000 -3.166 0.000) 3.166 2.753 ( -0.000 -4.347 0.000) 4.347 2.780 ( -0.000 -1.569 0.000) 1.569 2.845 ( 0.000 0.330 -0.000) 0.330 2.888 ( 0.000 3.044 -0.000) 3.044 3.382 ( 0.000 1.773 -0.000) 1.773 3.649 ( 0.000 8.440 -0.000) 8.440 3.890 ( -0.000 -2.553 0.000) 2.553 3.944 ( -0.000 -5.662 0.000) 5.662 4.077 ( -0.000 -3.149 0.000) 3.149 4.144 ( 0.000 1.911 -0.000) 1.911 4.209 ( 0.000 2.707 -0.000) 2.707 4.269 ( 0.000 1.544 -0.000) 1.544 4.380 ( 0.000 1.018 -0.000) 1.018 4.474 ( -0.000 -4.277 0.000) 4.277 4.523 ( -0.000 -5.564 0.000) 5.564 4.736 ( 0.000 1.512 -0.000) 1.512 4.812 ( -0.000 -0.236 0.000) 0.236 4.875 ( 0.000 8.503 -0.000) 8.503 4.889 ( 0.000 8.986 -0.000) 8.986 5.002 ( 0.000 5.909 -0.000) 5.909 5.282 ( -0.000 -2.394 0.000) 2.394 5.460 ( -0.000 -3.755 0.000) 3.755 5.581 ( -0.000 -5.285 0.000) 5.285 5.592 ( 0.000 3.647 -0.000) 3.647 5.690 ( 0.000 1.861 -0.000) 1.861 5.878 ( 0.000 7.507 -0.000) 7.507 5.989 ( 0.000 5.211 -0.000) 5.211 6.271 ( -0.000 -0.212 0.000) 0.212 6.485 ( -0.000 -0.946 0.000) 0.946 6.670 ( 0.000 0.099 -0.000) 0.099 6.691 ( 0.000 7.097 -0.000) 7.097 7.125 ( 0.000 9.377 -0.000) 9.377 7.150 ( 0.000 8.700 -0.000) 8.700 7.985 ( -0.000 -3.259 0.000) 3.259 7.996 ( -0.000 -3.832 0.000) 3.832 11.234 ( 0.000 1.493 -0.000) 1.493 11.784 ( -0.000 -0.981 0.000) 0.981 12.553 ( 0.000 0.987 -0.000) 0.987 12.584 ( 0.000 1.403 -0.000) 1.403 12.651 ( -0.000 -1.009 0.000) 1.009 12.664 ( 0.000 0.013 -0.000) 0.013 13.158 ( 0.000 1.851 -0.000) 1.851 13.225 ( 0.000 4.019 -0.000) 4.019 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 1.835 22.267 -0.000) 22.343 1.274 ( 10.694 22.181 -0.000) 24.624 1.888 ( 2.607 -5.400 0.000) 5.996 1.921 ( 9.006 16.871 -0.000) 19.125 2.043 ( -1.715 0.759 -0.000) 1.876 2.280 ( -0.625 0.541 -0.000) 0.827 2.314 ( -0.508 0.024 -0.000) 0.509 2.342 ( -6.678 1.545 -0.000) 6.854 2.500 ( 6.338 3.121 0.000) 7.065 2.629 ( 2.732 3.266 -0.000) 4.258 2.631 ( 2.463 0.639 0.000) 2.545 2.711 ( -0.051 -0.186 0.000) 0.193 2.732 ( 0.013 -0.877 0.000) 0.877 2.859 ( 1.231 1.535 -0.000) 1.968 2.869 ( -7.894 1.587 -0.000) 8.052 3.373 ( 0.913 -5.756 0.000) 5.828 3.750 ( -6.673 -3.393 -0.000) 7.486 3.825 ( -0.189 1.266 -0.000) 1.280 3.855 ( 0.014 6.538 -0.000) 6.538 3.969 ( -2.235 -3.610 0.000) 4.246 4.088 ( -3.239 -8.716 0.000) 9.298 4.190 ( -0.317 -0.727 0.000) 0.794 4.219 ( -0.586 -1.741 0.000) 1.837 4.365 ( -6.563 -0.230 -0.000) 6.567 4.409 ( -2.077 -5.455 0.000) 5.837 4.470 ( -4.158 6.837 -0.000) 8.002 4.649 ( -11.657 4.007 -0.000) 12.327 4.742 ( -3.611 -0.880 -0.000) 3.717 4.972 ( -3.947 3.959 -0.000) 5.590 5.128 ( 2.278 3.989 -0.000) 4.594 5.193 ( -2.334 -2.946 0.000) 3.758 5.263 ( 7.815 4.665 0.000) 9.102 5.422 ( -1.215 -7.332 0.000) 7.432 5.478 ( 1.544 -5.020 0.000) 5.252 5.699 ( -2.937 5.308 -0.000) 6.066 5.744 ( -11.008 -4.474 -0.000) 11.883 5.829 ( 6.408 1.040 0.000) 6.492 6.048 ( -3.187 5.131 -0.000) 6.040 6.230 ( -3.573 -1.143 -0.000) 3.751 6.410 ( -3.956 -5.521 0.000) 6.792 6.580 ( -7.311 -1.791 -0.000) 7.527 6.808 ( -2.638 0.512 -0.000) 2.687 7.341 ( -0.496 9.454 -0.000) 9.467 7.451 ( 3.913 10.361 -0.000) 11.075 7.780 ( -5.529 -7.496 0.000) 9.314 7.920 ( 0.326 -5.266 0.000) 5.276 11.245 ( -2.368 0.582 -0.000) 2.439 11.754 ( 0.137 -1.328 0.000) 1.335 12.601 ( 1.589 0.885 0.000) 1.819 12.625 ( -0.427 -0.967 0.000) 1.057 12.635 ( 1.671 1.889 -0.000) 2.522 12.649 ( -1.318 0.150 -0.000) 1.326 13.207 ( -0.804 2.601 -0.000) 2.723 13.281 ( -1.819 0.134 -0.000) 1.824 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 5.660 -5.660 -19.434) 21.018 1.267 ( 7.710 -7.710 -19.110) 22.002 1.985 ( 6.099 -6.099 -11.306) 14.221 2.016 ( -0.920 0.920 -0.215) 1.319 2.076 ( 7.422 -7.422 -12.895) 16.627 2.173 ( 1.079 -1.079 5.157) 5.378 2.252 ( 7.198 -7.198 5.309) 11.481 2.270 ( -2.467 2.467 0.867) 3.595 2.471 ( -0.165 0.165 -1.124) 1.148 2.532 ( 1.341 -1.341 -6.501) 6.772 2.712 ( -1.556 1.556 0.235) 2.213 2.776 ( -2.634 2.634 1.680) 4.087 2.795 ( -3.195 3.195 -1.779) 4.856 2.904 ( -1.267 1.267 -2.358) 2.962 2.963 ( 0.631 -0.631 -3.598) 3.707 3.543 ( 5.521 -5.521 6.635) 10.246 3.702 ( 0.356 -0.356 -10.498) 10.510 3.761 ( -3.488 3.488 2.658) 5.603 3.813 ( -7.156 7.156 2.448) 10.412 3.927 ( -0.473 0.473 1.204) 1.377 3.933 ( 2.166 -2.166 3.023) 4.304 4.273 ( -0.733 0.733 0.173) 1.052 4.351 ( 2.146 -2.146 -0.449) 3.068 4.357 ( 0.474 -0.474 0.786) 1.033 4.627 ( -3.866 3.866 -3.657) 6.578 4.631 ( -4.606 4.606 -6.571) 9.253 4.704 ( -4.533 4.533 -3.435) 7.273 4.863 ( 2.039 -2.039 -1.381) 3.197 4.877 ( 2.444 -2.444 -0.975) 3.591 4.920 ( -0.112 0.112 0.792) 0.808 5.025 ( -0.249 0.249 8.530) 8.537 5.152 ( 4.975 -4.975 1.139) 7.127 5.350 ( 0.295 -0.295 5.141) 5.158 5.551 ( 2.254 -2.254 6.115) 6.896 5.578 ( 6.745 -6.745 1.598) 9.672 5.761 ( 1.879 -1.879 4.888) 5.563 5.838 ( -4.642 4.642 0.852) 6.620 5.904 ( -0.870 0.870 -0.227) 1.251 6.186 ( 3.763 -3.763 0.995) 5.414 6.212 ( 2.884 -2.884 9.070) 9.945 6.490 ( 1.154 -1.154 5.472) 5.710 6.604 ( 4.199 -4.199 5.804) 8.304 7.232 ( 4.326 -4.326 -2.456) 6.592 7.313 ( 7.425 -7.425 -2.776) 10.861 7.907 ( -5.079 5.079 0.179) 7.185 7.976 ( -2.216 2.216 0.508) 3.175 11.484 ( -0.416 0.416 -8.434) 8.455 11.546 ( -0.468 0.468 9.187) 9.211 12.581 ( 1.383 -1.383 0.775) 2.104 12.591 ( 1.719 -1.719 0.167) 2.437 12.645 ( -1.161 1.161 -0.627) 1.757 12.670 ( -0.277 0.277 -1.332) 1.388 13.013 ( 4.374 -4.374 5.982) 8.605 13.351 ( -0.365 0.365 -4.511) 4.540 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 4.766 14.036 -0.000) 14.823 1.800 ( 4.473 -3.346 0.000) 5.586 1.928 ( 8.177 10.594 -0.000) 13.383 2.010 ( -0.733 -0.236 -0.000) 0.770 2.104 ( 1.160 -2.634 0.000) 2.878 2.236 ( -9.064 5.532 -0.000) 10.619 2.262 ( 2.440 -4.427 0.000) 5.055 2.303 ( -1.179 -1.504 0.000) 1.911 2.314 ( -1.914 -3.956 0.000) 4.394 2.484 ( -6.554 -5.475 -0.000) 8.540 2.612 ( -5.043 2.045 -0.000) 5.442 2.666 ( -10.140 1.948 -0.000) 10.326 2.788 ( 0.909 0.935 -0.000) 1.305 3.040 ( 4.703 3.966 0.000) 6.152 3.051 ( 1.028 -1.310 0.000) 1.665 3.343 ( 6.429 5.520 0.000) 8.474 3.559 ( -7.411 1.040 -0.000) 7.484 3.751 ( -1.519 -9.582 0.000) 9.701 3.872 ( -1.232 1.452 -0.000) 1.904 3.963 ( -0.813 -0.560 -0.000) 0.987 4.002 ( 0.152 2.779 -0.000) 2.783 4.055 ( -8.274 2.394 -0.000) 8.613 4.163 ( -5.897 4.904 -0.000) 7.670 4.183 ( -0.766 0.430 -0.000) 0.878 4.291 ( -3.000 1.487 -0.000) 3.348 4.452 ( -6.129 -0.672 -0.000) 6.165 4.569 ( -4.773 0.362 -0.000) 4.786 4.574 ( -4.847 1.308 -0.000) 5.020 4.917 ( -8.984 -0.047 -0.000) 8.984 5.025 ( -8.624 0.111 -0.000) 8.624 5.098 ( -5.445 -3.572 -0.000) 6.512 5.118 ( -1.538 -0.882 -0.000) 1.773 5.304 ( 0.500 -8.340 0.000) 8.355 5.305 ( -7.585 -2.449 -0.000) 7.971 5.434 ( 3.072 -1.814 0.000) 3.568 5.864 ( 2.090 2.402 -0.000) 3.184 5.990 ( 3.310 1.803 0.000) 3.769 6.046 ( -8.227 -7.513 -0.000) 11.141 6.111 ( -4.129 -2.063 -0.000) 4.616 6.134 ( -2.108 6.518 -0.000) 6.850 6.354 ( -5.120 -0.820 -0.000) 5.185 6.598 ( -8.113 -4.920 -0.000) 9.488 7.455 ( -3.786 5.409 -0.000) 6.602 7.516 ( -2.854 -5.166 0.000) 5.902 7.663 ( -0.975 5.300 -0.000) 5.389 7.813 ( 1.219 -4.409 0.000) 4.574 11.171 ( -3.768 0.500 -0.000) 3.801 11.743 ( 0.875 -0.900 0.000) 1.255 12.584 ( -1.441 -0.232 -0.000) 1.460 12.641 ( -0.733 0.920 -0.000) 1.176 12.643 ( 1.351 -0.086 0.000) 1.353 12.708 ( 2.278 -0.028 0.000) 2.278 13.168 ( -2.691 -2.809 0.000) 3.890 13.222 ( -2.506 2.455 -0.000) 3.508 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -9.397 4.466 -0.915) 10.444 1.678 ( 9.397 4.466 0.915) 10.444 1.810 ( 7.296 -0.116 -6.807) 9.979 1.810 ( -7.296 -0.116 6.807) 9.979 2.196 ( -0.141 -0.406 -2.446) 2.484 2.196 ( 0.141 -0.406 2.446) 2.484 2.385 ( -6.757 -3.271 -2.049) 7.782 2.385 ( 6.757 -3.271 2.049) 7.782 2.609 ( 2.714 -3.569 -5.240) 6.897 2.609 ( -2.714 -3.569 5.240) 6.897 2.642 ( -1.473 -0.710 -1.046) 1.942 2.642 ( 1.473 -0.710 1.046) 1.942 2.888 ( 1.783 -6.262 -2.589) 7.007 2.888 ( -1.783 -6.262 2.589) 7.007 3.135 ( -15.020 6.512 0.218) 16.373 3.135 ( 15.020 6.512 -0.218) 16.373 3.772 ( -0.890 -0.733 -3.082) 3.290 3.772 ( 0.890 -0.733 3.082) 3.290 3.879 ( -2.775 0.196 -1.852) 3.342 3.879 ( 2.775 0.196 1.852) 3.342 4.097 ( -4.787 -1.547 -3.969) 6.408 4.097 ( 4.787 -1.547 3.969) 6.408 4.288 ( -2.624 -5.665 -0.575) 6.270 4.288 ( 2.624 -5.665 0.575) 6.270 4.496 ( -1.650 -6.933 -4.372) 8.360 4.496 ( 1.650 -6.933 4.372) 8.360 4.805 ( -3.043 -6.553 -3.903) 8.212 4.805 ( 3.043 -6.553 3.903) 8.212 4.933 ( 0.362 -3.145 -6.530) 7.257 4.933 ( -0.362 -3.145 6.530) 7.257 5.146 ( 4.461 -1.428 -4.242) 6.319 5.146 ( -4.461 -1.428 4.242) 6.319 5.564 ( 4.146 -3.411 -5.140) 7.433 5.564 ( -4.146 -3.411 5.140) 7.433 5.651 ( -2.012 -0.672 -4.681) 5.139 5.651 ( 2.012 -0.672 4.681) 5.139 5.896 ( -1.705 -4.006 -6.856) 8.121 5.896 ( 1.705 -4.006 6.856) 8.121 6.279 ( -0.220 -2.272 -1.680) 2.834 6.279 ( 0.220 -2.272 1.680) 2.834 6.655 ( 0.802 -7.185 -4.596) 8.567 6.655 ( -0.802 -7.185 4.596) 8.567 7.575 ( -9.341 -4.552 0.940) 10.433 7.575 ( 9.341 -4.552 -0.940) 10.433 7.720 ( -8.577 1.313 1.701) 8.842 7.720 ( 8.577 1.313 -1.701) 8.842 11.499 ( 0.951 -1.265 -9.604) 9.734 11.499 ( -0.951 -1.265 9.604) 9.734 12.611 ( -0.201 -0.306 -0.079) 0.374 12.611 ( 0.201 -0.306 0.079) 0.374 12.659 ( -0.448 0.977 -0.087) 1.078 12.659 ( 0.448 0.977 0.087) 1.078 13.254 ( -4.684 -2.615 -1.046) 5.466 13.254 ( 4.684 -2.615 1.046) 5.466 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -10.920 10.920 2.743) 15.685 1.629 ( -8.242 8.242 11.901) 16.658 1.938 ( 2.600 -2.600 -2.795) 4.619 1.999 ( 0.540 -0.540 2.875) 2.974 2.137 ( 3.005 -3.005 -1.105) 4.391 2.222 ( -0.057 0.057 2.439) 2.440 2.229 ( -1.413 1.413 -2.244) 3.004 2.393 ( 3.428 -3.428 -4.152) 6.382 2.558 ( 0.199 -0.199 8.378) 8.383 2.602 ( 2.516 -2.516 -7.566) 8.361 2.625 ( 4.038 -4.038 2.449) 6.214 2.650 ( 0.616 -0.616 -2.610) 2.752 2.755 ( 5.475 -5.475 1.848) 7.960 2.780 ( 3.401 -3.401 3.441) 5.913 3.007 ( -11.990 11.990 1.228) 17.001 3.513 ( 5.430 -5.430 -3.118) 8.289 3.721 ( -0.093 0.093 12.918) 12.919 3.743 ( -0.624 0.624 -1.440) 1.689 3.797 ( -5.575 5.575 -5.594) 9.668 3.875 ( 0.199 -0.199 0.542) 0.611 3.974 ( 0.691 -0.691 -4.586) 4.689 4.129 ( 6.388 -6.388 -0.938) 9.083 4.222 ( 8.795 -8.795 1.022) 12.480 4.237 ( 6.774 -6.774 4.439) 10.559 4.422 ( 2.264 -2.264 -1.007) 3.356 4.485 ( 3.799 -3.799 4.513) 7.017 4.526 ( 1.178 -1.178 -0.532) 1.749 4.746 ( 7.071 -7.071 2.161) 10.231 4.884 ( -0.929 0.929 0.509) 1.409 4.950 ( -0.451 0.451 -6.619) 6.649 5.047 ( -1.261 1.261 2.868) 3.377 5.222 ( 1.404 -1.404 -8.202) 8.439 5.408 ( -0.093 0.093 3.369) 3.371 5.506 ( 5.399 -5.399 4.582) 8.904 5.563 ( 6.418 -6.418 -8.189) 12.224 5.664 ( 7.703 -7.703 -8.892) 14.062 5.842 ( -3.989 3.989 1.884) 5.948 5.869 ( -0.913 0.913 4.123) 4.321 6.236 ( 0.070 -0.070 -1.712) 1.715 6.285 ( -0.535 0.535 2.302) 2.423 6.449 ( 3.125 -3.125 -1.493) 4.665 6.576 ( 5.449 -5.449 -4.342) 8.845 7.395 ( -2.579 2.579 1.265) 3.860 7.614 ( -5.340 5.340 2.888) 8.085 7.624 ( 6.885 -6.885 -0.951) 9.783 7.834 ( 3.842 -3.842 -2.102) 5.826 11.463 ( 0.404 -0.404 7.013) 7.036 11.499 ( 1.567 -1.567 -7.375) 7.701 12.596 ( 0.778 -0.778 -0.298) 1.140 12.608 ( 0.781 -0.781 0.372) 1.166 12.672 ( -1.697 1.697 0.685) 2.495 12.680 ( -1.250 1.250 -0.283) 1.790 13.147 ( -1.299 1.299 -1.603) 2.438 13.262 ( 3.417 -3.417 1.252) 4.992 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.000 18.694 -1.816) 18.782 1.659 ( -0.000 11.765 1.255) 11.831 1.750 ( 0.000 -2.628 -1.512) 3.032 1.951 ( 0.000 -5.006 -6.837) 8.474 2.137 ( -0.000 1.684 3.767) 4.127 2.226 ( 0.000 -1.590 -0.364) 1.631 2.356 ( -0.000 -9.546 4.073) 10.378 2.466 ( 0.000 6.534 -1.440) 6.691 2.577 ( -0.000 5.261 3.304) 6.213 2.650 ( 0.000 4.118 -0.892) 4.214 2.670 ( 0.000 -2.315 -1.526) 2.773 2.728 ( 0.000 -2.971 -1.832) 3.490 2.885 ( -0.000 1.508 3.141) 3.485 2.928 ( -0.000 24.025 4.539) 24.450 3.035 ( 0.000 1.228 -0.938) 1.545 3.123 ( 0.000 -14.045 -2.233) 14.222 3.747 ( -0.000 -2.842 1.727) 3.326 3.768 ( -0.000 -5.691 0.704) 5.735 3.870 ( -0.000 -1.442 1.351) 1.976 3.921 ( 0.000 0.572 -2.287) 2.357 4.046 ( -0.000 -5.112 1.091) 5.228 4.177 ( 0.000 3.656 -2.358) 4.350 4.320 ( -0.000 5.801 0.490) 5.821 4.383 ( 0.000 1.302 -2.033) 2.414 4.529 ( -0.000 -0.710 2.623) 2.717 4.650 ( 0.000 4.134 -1.234) 4.314 4.798 ( -0.000 -0.992 0.990) 1.401 4.924 ( -0.000 0.802 1.216) 1.457 4.997 ( 0.000 -2.177 -9.371) 9.621 5.109 ( 0.000 0.240 -4.625) 4.631 5.109 ( -0.000 1.996 3.397) 3.940 5.236 ( 0.000 -8.028 -2.579) 8.432 5.449 ( -0.000 -3.228 5.283) 6.191 5.458 ( -0.000 6.393 11.593) 13.239 5.699 ( 0.000 2.568 -4.633) 5.297 5.751 ( 0.000 -9.335 -2.397) 9.638 5.869 ( -0.000 0.205 2.514) 2.523 6.062 ( 0.000 0.366 -6.070) 6.081 6.297 ( -0.000 -6.466 1.863) 6.729 6.303 ( -0.000 -1.933 1.770) 2.621 6.668 ( -0.000 -1.923 2.739) 3.347 6.807 ( 0.000 -3.194 -2.905) 4.318 7.635 ( -0.000 10.044 0.809) 10.076 7.656 ( 0.000 10.621 0.629) 10.639 7.686 ( 0.000 -9.761 -1.062) 9.818 7.691 ( -0.000 -8.802 -0.591) 8.822 11.369 ( -0.000 0.979 6.139) 6.217 11.655 ( 0.000 -1.499 -5.779) 5.970 12.596 ( -0.000 -0.181 0.487) 0.520 12.621 ( 0.000 0.528 -0.581) 0.785 12.641 ( -0.000 -0.199 0.576) 0.609 12.668 ( 0.000 0.540 -0.587) 0.798 13.268 ( -0.000 -5.816 0.710) 5.859 13.303 ( 0.000 5.008 -0.767) 5.066 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.000 -29.025) 29.025 0.568 ( 0.000 0.000 -29.025) 29.025 0.784 ( 0.000 0.000 -41.412) 41.412 2.020 ( 0.000 0.000 -0.394) 0.394 2.020 ( 0.000 0.000 -0.394) 0.394 2.237 ( -0.000 -0.000 3.345) 3.345 2.237 ( -0.000 -0.000 3.345) 3.345 2.336 ( 0.000 0.000 -0.156) 0.156 2.430 ( 0.000 0.000 -1.449) 1.449 2.430 ( 0.000 0.000 -1.449) 1.449 2.830 ( 0.000 0.000 -3.439) 3.439 2.830 ( 0.000 0.000 -3.439) 3.439 2.833 ( -0.000 -0.000 0.721) 0.721 2.845 ( -0.000 -0.000 0.651) 0.651 2.865 ( 0.000 0.000 -0.646) 0.646 3.450 ( 0.000 0.000 -11.053) 11.053 3.503 ( -0.000 -0.000 4.551) 4.551 3.907 ( -0.000 -0.000 1.638) 1.638 3.959 ( -0.000 -0.000 7.920) 7.920 3.959 ( -0.000 -0.000 7.920) 7.920 4.032 ( 0.000 0.000 -0.086) 0.086 4.248 ( 0.000 0.000 -2.967) 2.967 4.278 ( 0.000 0.000 -3.848) 3.848 4.278 ( 0.000 0.000 -3.848) 3.848 4.684 ( 0.000 0.000 -5.602) 5.602 4.693 ( -0.000 -0.000 0.099) 0.099 4.693 ( -0.000 -0.000 0.099) 0.099 4.760 ( 0.000 0.000 -4.366) 4.366 4.808 ( 0.000 0.000 -3.829) 3.829 4.808 ( 0.000 0.000 -3.829) 3.829 4.831 ( -0.000 -0.000 1.570) 1.570 5.283 ( -0.000 -0.000 8.039) 8.039 5.454 ( -0.000 -0.000 5.283) 5.283 5.454 ( -0.000 -0.000 5.283) 5.283 5.713 ( -0.000 -0.000 2.544) 2.544 5.786 ( 0.000 0.000 -9.012) 9.012 5.786 ( 0.000 0.000 -9.012) 9.012 5.804 ( -0.000 -0.000 10.855) 10.855 6.223 ( -0.000 -0.000 5.794) 5.794 6.367 ( -0.000 -0.000 13.142) 13.142 6.547 ( -0.000 -0.000 5.089) 5.089 6.604 ( -0.000 -0.000 6.846) 6.846 7.048 ( 0.000 0.000 -3.042) 3.042 7.048 ( 0.000 0.000 -3.042) 3.042 8.019 ( -0.000 -0.000 0.098) 0.098 8.019 ( -0.000 -0.000 0.098) 0.098 11.306 ( 0.000 0.000 -8.558) 8.558 11.727 ( -0.000 -0.000 6.942) 6.942 12.547 ( 0.000 0.000 -0.401) 0.401 12.547 ( 0.000 0.000 -0.401) 0.401 12.662 ( 0.000 0.000 -0.015) 0.015 12.662 ( 0.000 0.000 -0.015) 0.015 13.062 ( -0.000 -0.000 7.610) 7.610 13.220 ( 0.000 0.000 -4.755) 4.755 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -0.609 -3.965 -11.280) 11.972 1.765 ( 1.905 -8.932 -12.577) 15.544 1.916 ( 0.006 7.797 1.979) 8.044 2.017 ( 1.575 6.314 -3.676) 7.474 2.130 ( -0.489 -5.131 6.054) 7.951 2.150 ( -0.229 3.431 3.281) 4.753 2.209 ( 1.642 -3.613 3.389) 5.219 2.489 ( -5.445 -1.012 -3.186) 6.389 2.574 ( -5.035 2.355 1.868) 5.864 2.645 ( -2.661 6.895 1.158) 7.481 2.681 ( 1.139 -0.826 -3.366) 3.648 2.728 ( 1.791 -0.029 -2.004) 2.688 2.829 ( 0.853 -9.284 -4.972) 10.566 2.931 ( -4.942 -0.170 -1.680) 5.223 2.961 ( -1.167 1.934 -1.611) 2.774 3.489 ( 3.115 16.094 1.917) 16.504 3.580 ( 1.750 -8.628 4.992) 10.120 3.679 ( -1.582 -1.728 2.767) 3.625 3.876 ( -0.560 -3.369 -0.799) 3.508 3.908 ( 1.353 0.517 -2.784) 3.138 4.023 ( 0.530 1.414 -0.421) 1.568 4.249 ( -2.027 0.583 1.149) 2.402 4.289 ( -5.370 2.927 -3.834) 7.218 4.440 ( -4.068 0.242 -0.747) 4.143 4.488 ( -2.927 10.502 -1.867) 11.061 4.637 ( -6.582 3.493 -1.963) 7.706 4.711 ( -4.677 -0.705 0.707) 4.782 4.814 ( -7.594 1.034 2.115) 7.950 4.914 ( -2.364 -9.386 1.561) 9.804 4.980 ( 1.945 1.380 -3.856) 4.534 5.087 ( -3.177 -2.885 -0.443) 4.314 5.114 ( -0.475 -3.154 -2.478) 4.039 5.365 ( 3.159 -4.569 7.053) 8.977 5.475 ( -5.649 -5.439 4.531) 9.057 5.488 ( -4.016 1.440 13.393) 14.056 5.801 ( 2.968 -0.736 -1.209) 3.288 5.825 ( -0.099 -1.044 -8.191) 8.258 5.998 ( -2.130 -4.953 -4.682) 7.141 6.155 ( 0.684 -3.396 6.072) 6.991 6.233 ( 2.903 -1.436 2.511) 4.098 6.506 ( -6.111 -5.194 3.380) 8.703 6.623 ( -2.902 -5.438 0.641) 6.197 7.402 ( -1.074 -7.971 -1.020) 8.108 7.550 ( 4.950 -9.720 -1.818) 11.058 7.756 ( -6.073 8.250 0.350) 10.251 7.868 ( -1.443 6.724 0.661) 6.909 11.352 ( -2.338 0.879 7.182) 7.604 11.637 ( 0.367 -0.547 -5.994) 6.030 12.595 ( 1.322 -1.188 0.450) 1.833 12.629 ( -1.333 1.140 -0.507) 1.825 12.633 ( 1.712 -1.899 0.156) 2.562 12.679 ( -0.345 0.946 -0.734) 1.246 13.087 ( 1.056 -8.327 1.837) 8.593 13.364 ( -2.970 3.870 -1.644) 5.148 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 11.467 11.467 -8.611) 18.362 1.552 ( 14.698 14.698 1.020) 20.811 1.952 ( -0.818 -0.818 -1.643) 2.009 1.983 ( -0.895 -0.895 1.777) 2.181 2.142 ( 2.992 2.992 -5.222) 6.722 2.171 ( -3.403 -3.403 2.517) 5.430 2.254 ( -0.006 -0.006 0.527) 0.527 2.402 ( -0.658 -0.658 -7.318) 7.377 2.492 ( -4.342 -4.342 5.277) 8.097 2.586 ( -4.290 -4.290 -1.692) 6.299 2.629 ( -2.277 -2.277 -1.777) 3.677 2.728 ( -4.952 -4.952 -0.965) 7.069 2.733 ( -0.985 -0.985 2.474) 2.839 2.778 ( 4.968 4.968 4.948) 8.593 2.999 ( 11.127 11.127 -1.253) 15.786 3.456 ( -2.233 -2.233 -11.308) 11.741 3.571 ( -5.566 -5.566 2.513) 8.263 3.803 ( 2.245 2.245 3.644) 4.834 3.868 ( 3.703 3.703 2.188) 5.676 3.881 ( -2.010 -2.010 0.758) 2.941 4.091 ( 0.113 0.113 6.784) 6.786 4.108 ( -5.725 -5.725 -8.755) 11.925 4.156 ( -5.100 -5.100 1.825) 7.440 4.200 ( -9.485 -9.485 -0.895) 13.444 4.370 ( -2.959 -2.959 -4.771) 6.346 4.455 ( 0.351 0.351 -0.577) 0.761 4.536 ( -0.118 -0.118 0.660) 0.681 4.669 ( -6.050 -6.050 -3.926) 9.413 4.911 ( -0.452 -0.452 1.187) 1.348 5.024 ( -2.715 -2.715 2.193) 4.422 5.153 ( -0.376 -0.376 12.784) 12.796 5.264 ( -0.985 -0.985 -5.352) 5.531 5.358 ( -10.704 -10.704 -3.676) 15.578 5.416 ( -4.373 -4.373 1.639) 6.398 5.574 ( -2.855 -2.855 -6.572) 7.713 5.812 ( 2.094 2.094 -1.419) 3.285 5.879 ( -2.252 -2.252 9.260) 9.793 5.900 ( 2.634 2.634 7.163) 8.074 6.223 ( -0.740 -0.740 -4.207) 4.335 6.251 ( -4.425 -4.425 0.173) 6.260 6.438 ( -5.412 -5.412 -1.372) 7.776 6.673 ( -5.373 -5.373 4.451) 8.807 7.373 ( 2.682 2.682 -0.916) 3.902 7.567 ( 5.132 5.132 -1.917) 7.507 7.641 ( -6.591 -6.591 0.677) 9.345 7.874 ( -3.046 -3.046 1.848) 4.688 11.276 ( -1.681 -1.681 -8.373) 8.704 11.680 ( -0.549 -0.549 7.603) 7.643 12.605 ( -1.281 -1.281 -0.057) 1.812 12.608 ( -0.176 -0.176 0.959) 0.990 12.655 ( 1.188 1.188 -1.170) 2.047 12.682 ( 1.948 1.948 0.037) 2.755 13.178 ( 0.384 0.384 1.515) 1.609 13.241 ( -2.883 -2.883 -0.941) 4.184 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 0.000 0.000 -3.564) 3.564 1.912 ( 0.000 0.000 -2.987) 2.987 1.953 ( 0.000 0.000 4.341) 4.341 2.055 ( 0.000 0.000 -0.114) 0.114 2.075 ( 0.000 0.000 1.354) 1.354 2.098 ( -0.000 -0.000 5.300) 5.300 2.238 ( 0.000 0.000 -3.612) 3.612 2.378 ( 0.000 0.000 2.745) 2.745 2.382 ( 0.000 0.000 -7.849) 7.849 2.462 ( -0.000 -0.000 -7.190) 7.190 2.475 ( 0.000 0.000 -2.174) 2.174 2.557 ( 0.000 0.000 1.436) 1.436 2.734 ( 0.000 0.000 6.655) 6.655 2.826 ( -0.000 -0.000 11.771) 11.771 3.380 ( -0.000 -0.000 -16.826) 16.826 3.390 ( 0.000 0.000 1.365) 1.365 3.441 ( -0.000 -0.000 2.024) 2.024 3.830 ( -0.000 -0.000 -8.796) 8.796 3.874 ( 0.000 0.000 -1.572) 1.572 3.881 ( -0.000 -0.000 -1.405) 1.405 3.964 ( -0.000 -0.000 2.127) 2.127 3.971 ( 0.000 0.000 12.106) 12.106 3.992 ( 0.000 0.000 4.447) 4.447 4.161 ( 0.000 0.000 7.774) 7.774 4.257 ( 0.000 0.000 -7.064) 7.064 4.461 ( 0.000 0.000 -4.769) 4.769 4.489 ( -0.000 -0.000 3.842) 3.842 4.525 ( 0.000 0.000 -0.671) 0.671 4.885 ( 0.000 0.000 -12.699) 12.699 4.903 ( 0.000 0.000 0.483) 0.483 5.095 ( 0.000 0.000 -3.512) 3.512 5.116 ( 0.000 0.000 9.561) 9.561 5.210 ( 0.000 0.000 -9.343) 9.343 5.288 ( 0.000 0.000 1.691) 1.691 5.492 ( 0.000 0.000 0.787) 0.787 5.652 ( 0.000 0.000 16.672) 16.672 5.934 ( 0.000 0.000 0.222) 0.222 5.960 ( 0.000 0.000 4.338) 4.338 6.182 ( 0.000 0.000 -9.573) 9.573 6.198 ( 0.000 0.000 -5.494) 5.494 6.327 ( 0.000 0.000 1.618) 1.618 6.443 ( 0.000 0.000 3.815) 3.815 7.422 ( 0.000 0.000 -1.062) 1.062 7.473 ( 0.000 0.000 1.062) 1.062 7.672 ( 0.000 0.000 -2.302) 2.302 7.796 ( 0.000 0.000 2.908) 2.908 11.225 ( 0.000 0.000 -9.869) 9.869 11.669 ( 0.000 0.000 8.663) 8.663 12.569 ( 0.000 0.000 -0.290) 0.290 12.605 ( 0.000 0.000 1.686) 1.686 12.687 ( 0.000 0.000 -1.794) 1.794 12.731 ( 0.000 0.000 0.481) 0.481 13.142 ( 0.000 0.000 -0.687) 0.687 13.182 ( 0.000 0.000 0.985) 0.985 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 0.000 25.538 -0.000) 25.538 1.189 ( 0.000 23.968 -0.000) 23.968 1.785 ( 0.000 28.271 -0.000) 28.271 1.859 ( -0.000 -4.680 0.000) 4.680 2.061 ( -0.000 -0.067 0.000) 0.067 2.277 ( -0.000 -1.780 0.000) 1.780 2.363 ( 0.000 3.681 -0.000) 3.681 2.376 ( 0.000 7.227 -0.000) 7.227 2.441 ( 0.000 3.134 -0.000) 3.134 2.564 ( 0.000 5.954 -0.000) 5.954 2.618 ( -0.000 -6.439 0.000) 6.439 2.711 ( 0.000 0.445 -0.000) 0.445 2.737 ( -0.000 -2.243 0.000) 2.243 2.851 ( 0.000 0.282 -0.000) 0.282 2.973 ( 0.000 4.226 -0.000) 4.226 3.344 ( -0.000 -6.033 0.000) 6.033 3.830 ( -0.000 -4.854 0.000) 4.854 3.837 ( -0.000 -1.667 0.000) 1.667 3.860 ( 0.000 9.173 -0.000) 9.173 3.974 ( -0.000 -7.074 0.000) 7.074 4.176 ( -0.000 -7.031 0.000) 7.031 4.183 ( 0.000 2.301 -0.000) 2.301 4.205 ( -0.000 -1.956 0.000) 1.956 4.383 ( -0.000 -0.216 0.000) 0.216 4.485 ( 0.000 1.396 -0.000) 1.396 4.536 ( 0.000 6.616 -0.000) 6.616 4.775 ( 0.000 1.753 -0.000) 1.753 4.858 ( 0.000 3.657 -0.000) 3.657 5.026 ( 0.000 4.931 -0.000) 4.931 5.073 ( 0.000 7.127 -0.000) 7.127 5.133 ( 0.000 5.672 -0.000) 5.672 5.225 ( -0.000 -2.366 0.000) 2.366 5.421 ( -0.000 -0.599 0.000) 0.599 5.448 ( -0.000 -7.200 0.000) 7.200 5.683 ( 0.000 4.078 -0.000) 4.078 5.753 ( 0.000 3.967 -0.000) 3.967 5.928 ( -0.000 -3.442 0.000) 3.442 6.087 ( 0.000 3.436 -0.000) 3.436 6.294 ( 0.000 1.683 -0.000) 1.683 6.430 ( -0.000 -4.681 0.000) 4.681 6.673 ( -0.000 -0.190 0.000) 0.190 6.831 ( 0.000 4.299 -0.000) 4.299 7.378 ( 0.000 11.684 -0.000) 11.684 7.379 ( 0.000 13.051 -0.000) 13.051 7.877 ( -0.000 -7.132 0.000) 7.132 7.879 ( -0.000 -6.619 0.000) 6.619 11.274 ( 0.000 1.954 -0.000) 1.954 11.753 ( -0.000 -1.833 0.000) 1.833 12.578 ( 0.000 1.122 -0.000) 1.122 12.618 ( 0.000 1.450 -0.000) 1.450 12.630 ( -0.000 -0.761 0.000) 0.761 12.665 ( 0.000 0.186 -0.000) 0.186 13.218 ( 0.000 3.644 -0.000) 3.644 13.301 ( 0.000 1.825 -0.000) 1.825 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 -6.728 -23.418) 24.366 1.207 ( 0.000 -11.451 -20.157) 23.183 1.821 ( 0.000 -20.178 -28.385) 34.826 2.017 ( 0.000 1.606 -2.128) 2.666 2.037 ( 0.000 -0.810 -0.843) 1.169 2.176 ( -0.000 -3.119 6.081) 6.834 2.177 ( -0.000 -3.144 5.911) 6.695 2.291 ( -0.000 3.949 1.033) 4.082 2.495 ( 0.000 -1.326 -4.728) 4.911 2.505 ( 0.000 -2.039 -3.629) 4.162 2.738 ( 0.000 4.778 0.294) 4.787 2.802 ( -0.000 1.526 1.662) 2.256 2.836 ( 0.000 3.496 -1.210) 3.700 2.895 ( 0.000 -0.172 -4.877) 4.880 2.967 ( 0.000 -3.301 -2.601) 4.203 3.481 ( -0.000 -6.761 6.237) 9.198 3.676 ( 0.000 4.402 -11.968) 12.751 3.814 ( -0.000 3.045 3.562) 4.686 3.881 ( -0.000 5.042 3.345) 6.051 3.895 ( -0.000 -2.101 4.835) 5.272 4.000 ( 0.000 -4.378 -1.733) 4.708 4.292 ( -0.000 -1.706 2.896) 3.361 4.295 ( -0.000 -1.068 2.060) 2.321 4.330 ( 0.000 -0.203 -3.762) 3.767 4.657 ( 0.000 6.953 -3.091) 7.609 4.699 ( 0.000 2.663 -5.618) 6.217 4.801 ( -0.000 -1.189 4.345) 4.505 4.818 ( 0.000 -0.591 -5.252) 5.285 4.844 ( 0.000 -5.467 -5.248) 7.578 4.909 ( 0.000 -1.927 -2.113) 2.860 5.045 ( -0.000 -0.606 9.974) 9.992 5.094 ( 0.000 -11.635 -1.525) 11.735 5.367 ( -0.000 2.837 9.084) 9.516 5.455 ( -0.000 -4.639 2.937) 5.490 5.517 ( -0.000 -3.294 4.393) 5.491 5.741 ( -0.000 -5.341 4.781) 7.169 5.906 ( -0.000 2.822 2.626) 3.855 5.916 ( 0.000 -0.167 -2.042) 2.049 6.129 ( -0.000 -4.240 4.750) 6.367 6.177 ( -0.000 -7.408 9.533) 12.073 6.506 ( -0.000 -5.935 6.763) 8.998 6.526 ( -0.000 -6.891 5.810) 9.013 7.204 ( 0.000 -7.531 -2.720) 8.007 7.211 ( 0.000 -8.116 -3.306) 8.764 7.978 ( 0.000 3.746 0.080) 3.747 7.983 ( 0.000 3.432 0.147) 3.435 11.490 ( 0.000 0.053 -9.433) 9.434 11.550 ( -0.000 0.345 10.175) 10.181 12.565 ( -0.000 -1.382 0.981) 1.695 12.568 ( -0.000 -1.691 0.139) 1.697 12.664 ( 0.000 0.774 -0.827) 1.132 12.668 ( 0.000 0.436 -1.346) 1.415 12.963 ( -0.000 -6.440 7.583) 9.949 13.353 ( 0.000 -0.773 -5.828) 5.879 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.778 17.468 -0.000) 17.485 1.714 ( 4.174 14.036 -0.000) 14.644 1.800 ( 2.313 1.380 0.000) 2.693 2.027 ( -0.585 -1.642 0.000) 1.743 2.091 ( 0.335 1.483 -0.000) 1.520 2.228 ( 0.431 -5.325 0.000) 5.343 2.297 ( -0.363 -10.917 0.000) 10.923 2.415 ( -4.638 6.888 -0.000) 8.303 2.427 ( -8.151 5.643 -0.000) 9.914 2.608 ( -4.536 -3.420 -0.000) 5.680 2.689 ( -2.514 0.561 -0.000) 2.575 2.754 ( 2.547 1.175 0.000) 2.805 2.901 ( -9.878 1.272 -0.000) 9.959 2.925 ( 4.997 4.052 0.000) 6.433 2.980 ( 5.723 14.704 -0.000) 15.778 3.206 ( 4.932 -4.749 0.000) 6.847 3.694 ( -4.041 -2.358 -0.000) 4.679 3.768 ( -0.044 -11.716 0.000) 11.716 3.901 ( 4.614 5.297 -0.000) 7.025 3.914 ( -2.286 -0.713 -0.000) 2.394 4.011 ( -2.641 -3.505 0.000) 4.388 4.185 ( -0.447 1.443 -0.000) 1.511 4.272 ( -3.880 8.851 -0.000) 9.664 4.335 ( -9.457 -0.934 -0.000) 9.503 4.398 ( -6.434 2.029 -0.000) 6.746 4.586 ( -5.436 3.562 -0.000) 6.499 4.720 ( -6.736 -1.099 -0.000) 6.825 4.736 ( -10.714 3.783 -0.000) 11.363 5.021 ( -2.332 -2.181 -0.000) 3.193 5.155 ( -1.601 -3.334 0.000) 3.699 5.170 ( -5.386 3.082 -0.000) 6.206 5.282 ( -6.444 -5.016 0.000) 8.166 5.282 ( 0.244 -4.232 0.000) 4.239 5.333 ( 6.030 -4.724 0.000) 7.660 5.588 ( -14.682 -7.856 -0.000) 16.651 5.801 ( 3.489 2.275 0.000) 4.165 5.902 ( 4.023 4.554 -0.000) 6.077 6.139 ( 0.425 3.290 -0.000) 3.317 6.173 ( -4.839 -5.130 0.000) 7.052 6.253 ( -5.546 -8.198 0.000) 9.898 6.538 ( -8.706 -2.284 -0.000) 9.001 6.764 ( -6.262 -4.730 -0.000) 7.847 7.552 ( -4.631 9.807 -0.000) 10.845 7.598 ( -4.483 -8.665 0.000) 9.756 7.676 ( 0.151 9.528 -0.000) 9.530 7.771 ( 2.705 -8.315 0.000) 8.744 11.261 ( -3.881 0.872 -0.000) 3.978 11.722 ( 0.889 -1.522 0.000) 1.763 12.610 ( 1.473 -0.193 0.000) 1.485 12.615 ( -1.145 0.180 -0.000) 1.159 12.656 ( 1.993 -0.036 0.000) 1.993 12.661 ( -0.988 0.959 -0.000) 1.377 13.230 ( -2.593 -5.100 0.000) 5.721 13.282 ( -2.492 4.229 -0.000) 4.909 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 1.651 -1.651 0.000) 2.335 1.870 ( -4.703 4.703 -0.000) 6.651 1.988 ( 0.689 -0.689 0.000) 0.974 2.045 ( 0.621 -0.621 0.000) 0.878 2.072 ( 7.555 -7.555 0.000) 10.684 2.127 ( -2.784 2.784 -0.000) 3.938 2.214 ( 2.710 -2.710 0.000) 3.833 2.371 ( -6.599 6.599 -0.000) 9.332 2.439 ( -3.173 3.173 -0.000) 4.488 2.461 ( -8.261 8.261 -0.000) 11.683 2.659 ( -3.441 3.441 -0.000) 4.867 2.788 ( -7.016 7.016 -0.000) 9.922 2.794 ( 0.567 -0.567 0.000) 0.802 2.937 ( 5.996 -5.996 0.000) 8.479 3.071 ( 1.463 -1.463 0.000) 2.069 3.482 ( -3.930 3.930 -0.000) 5.558 3.590 ( -1.874 1.874 -0.000) 2.650 3.591 ( 4.866 -4.866 0.000) 6.881 3.894 ( 2.130 -2.130 0.000) 3.012 3.920 ( -1.434 1.434 -0.000) 2.028 4.101 ( -0.761 0.761 -0.000) 1.076 4.108 ( -6.440 6.440 -0.000) 9.107 4.227 ( -2.929 2.929 -0.000) 4.143 4.360 ( -4.122 4.122 -0.000) 5.830 4.387 ( -11.110 11.110 -0.000) 15.712 4.466 ( -4.058 4.058 -0.000) 5.739 4.615 ( -3.308 3.308 -0.000) 4.679 4.624 ( -5.423 5.423 -0.000) 7.670 4.905 ( 0.505 -0.505 0.000) 0.714 5.078 ( -2.417 2.417 -0.000) 3.418 5.111 ( 7.219 -7.219 0.000) 10.209 5.144 ( -1.236 1.236 -0.000) 1.748 5.149 ( -7.699 7.699 -0.000) 10.888 5.302 ( -2.865 2.865 -0.000) 4.052 5.360 ( 4.386 -4.386 0.000) 6.203 5.916 ( 1.323 -1.323 0.000) 1.871 5.925 ( 0.137 -0.137 0.000) 0.194 6.011 ( 0.535 -0.535 0.000) 0.756 6.085 ( 0.467 -0.467 0.000) 0.661 6.295 ( -5.841 5.841 -0.000) 8.261 6.317 ( 1.628 -1.628 0.000) 2.302 6.555 ( -1.593 1.593 -0.000) 2.252 7.425 ( 2.443 -2.443 0.000) 3.456 7.602 ( -7.283 7.283 -0.000) 10.300 7.684 ( 4.936 -4.936 0.000) 6.981 7.793 ( -4.010 4.010 -0.000) 5.671 11.211 ( -3.007 3.007 -0.000) 4.252 11.719 ( 1.235 -1.235 0.000) 1.747 12.597 ( -1.366 1.366 -0.000) 1.932 12.625 ( 1.413 -1.413 0.000) 1.998 12.666 ( -1.231 1.231 -0.000) 1.741 12.682 ( 2.112 -2.112 0.000) 2.987 13.111 ( 2.380 -2.380 0.000) 3.365 13.297 ( -4.128 4.128 -0.000) 5.837 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 1.160 5.635 -5.409) 7.897 1.811 ( -1.160 5.635 5.409) 7.897 1.840 ( -5.131 4.822 -3.705) 7.956 1.840 ( 5.131 4.822 3.705) 7.956 2.168 ( -3.079 -3.148 -1.379) 4.614 2.168 ( 3.079 -3.148 1.379) 4.614 2.311 ( -4.013 -2.325 0.059) 4.638 2.311 ( 4.013 -2.325 -0.059) 4.638 2.548 ( 0.183 -1.426 -4.854) 5.063 2.548 ( -0.183 -1.426 4.854) 5.063 2.612 ( -2.263 -2.315 -3.247) 4.586 2.612 ( 2.263 -2.315 3.247) 4.586 2.716 ( -1.614 -8.330 -5.453) 10.086 2.716 ( 1.614 -8.330 5.453) 10.086 3.294 ( -12.045 7.435 -0.489) 14.164 3.294 ( 12.045 7.435 0.489) 14.164 3.742 ( 0.854 -2.315 -8.341) 8.698 3.742 ( -0.854 -2.315 8.341) 8.698 3.893 ( 0.201 0.957 -2.406) 2.598 3.893 ( -0.201 0.957 2.406) 2.598 4.031 ( -5.508 -3.913 -4.082) 7.894 4.031 ( 5.508 -3.913 4.082) 7.894 4.083 ( -1.754 -10.699 -0.920) 10.880 4.083 ( 1.754 -10.699 0.920) 10.880 4.411 ( -1.293 -1.310 -4.492) 4.854 4.411 ( 1.293 -1.310 4.492) 4.854 4.607 ( -5.453 -8.314 -1.571) 10.066 4.607 ( 5.453 -8.314 1.571) 10.066 4.928 ( 2.016 1.367 -4.801) 5.383 4.928 ( -2.016 1.367 4.801) 5.383 5.127 ( 5.086 -0.759 -4.673) 6.948 5.127 ( -5.086 -0.759 4.673) 6.948 5.440 ( -0.603 -7.083 -1.600) 7.286 5.440 ( 0.603 -7.083 1.600) 7.286 5.511 ( 0.586 -9.527 -5.898) 11.220 5.511 ( -0.586 -9.527 5.898) 11.220 5.889 ( -0.231 2.618 -1.637) 3.097 5.889 ( 0.231 2.618 1.637) 3.097 6.258 ( -1.825 0.324 -1.059) 2.135 6.258 ( 1.825 0.324 1.059) 2.135 6.467 ( 0.635 -8.894 -5.705) 10.585 6.467 ( -0.635 -8.894 5.705) 10.585 7.485 ( -4.787 -3.320 0.789) 5.879 7.485 ( 4.787 -3.320 -0.789) 5.879 7.732 ( 3.142 0.038 -2.745) 4.173 7.732 ( -3.142 0.038 2.745) 4.173 11.469 ( 0.554 -1.251 -11.931) 12.010 11.469 ( -0.554 -1.251 11.931) 12.010 12.592 ( -0.404 -0.997 -0.693) 1.280 12.592 ( 0.404 -0.997 0.693) 1.280 12.694 ( 0.156 1.731 -0.861) 1.939 12.694 ( -0.156 1.731 0.861) 1.939 13.192 ( -2.672 -2.648 -1.099) 3.919 13.192 ( 2.672 -2.648 1.099) 3.919 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.000 -3.983 -13.717) 14.283 1.751 ( 0.000 -8.797 -12.845) 15.569 1.915 ( -0.000 7.038 2.133) 7.354 1.996 ( 0.000 8.989 -4.473) 10.040 2.150 ( -0.000 -2.834 5.882) 6.529 2.164 ( -0.000 -2.546 5.087) 5.689 2.165 ( -0.000 -4.720 4.106) 6.256 2.554 ( 0.000 -3.041 -7.583) 8.170 2.617 ( 0.000 -2.039 -2.520) 3.242 2.673 ( 0.000 -0.547 -0.854) 1.014 2.691 ( 0.000 -2.760 -3.568) 4.511 2.695 ( -0.000 4.846 1.826) 5.179 2.790 ( 0.000 -2.612 -5.203) 5.822 2.992 ( -0.000 0.743 2.219) 2.340 3.008 ( 0.000 -2.003 -2.981) 3.591 3.433 ( -0.000 19.910 1.899) 20.001 3.567 ( -0.000 -9.336 4.791) 10.493 3.709 ( -0.000 -0.350 2.801) 2.823 3.886 ( -0.000 -2.335 0.772) 2.460 3.894 ( 0.000 -1.357 -3.705) 3.946 3.993 ( -0.000 2.327 3.662) 4.339 4.255 ( 0.000 3.078 -0.163) 3.082 4.411 ( 0.000 -0.318 -7.056) 7.063 4.426 ( 0.000 -0.980 -2.895) 3.057 4.544 ( 0.000 5.979 0.136) 5.981 4.709 ( -0.000 1.896 0.135) 1.901 4.751 ( -0.000 -2.925 1.705) 3.385 4.927 ( -0.000 0.014 0.270) 0.271 4.937 ( 0.000 -1.936 -5.375) 5.712 4.977 ( -0.000 -10.523 5.774) 12.003 5.109 ( 0.000 -5.018 -5.465) 7.420 5.148 ( -0.000 0.582 3.952) 3.994 5.322 ( -0.000 -8.322 2.943) 8.827 5.517 ( -0.000 -1.898 12.959) 13.097 5.546 ( -0.000 -8.685 0.754) 8.718 5.743 ( 0.000 2.851 -1.216) 3.099 5.843 ( 0.000 -3.248 -3.647) 4.883 6.018 ( 0.000 -4.836 -4.403) 6.541 6.144 ( -0.000 -6.343 6.466) 9.057 6.210 ( -0.000 -5.648 4.669) 7.327 6.580 ( -0.000 -5.956 3.793) 7.061 6.653 ( -0.000 -10.557 -0.225) 10.559 7.447 ( 0.000 -10.970 -1.369) 11.055 7.465 ( 0.000 -10.483 -1.302) 10.564 7.848 ( 0.000 8.067 0.301) 8.073 7.862 ( 0.000 7.634 0.225) 7.637 11.380 ( -0.000 -0.003 6.611) 6.611 11.633 ( 0.000 -0.379 -5.497) 5.510 12.579 ( -0.000 -1.368 0.626) 1.505 12.609 ( -0.000 -1.992 0.122) 1.996 12.651 ( 0.000 1.515 -0.467) 1.586 12.681 ( 0.000 0.710 -0.948) 1.184 13.076 ( -0.000 -11.157 2.274) 11.386 13.398 ( 0.000 3.643 -1.929) 4.122 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 1.156 -1.156 -17.553) 17.629 1.592 ( 5.557 -5.557 -14.862) 16.812 2.018 ( -1.404 1.404 0.250) 2.001 2.035 ( 0.489 -0.489 0.667) 0.961 2.053 ( 1.883 -1.883 7.136) 7.617 2.109 ( 4.925 -4.925 6.855) 9.773 2.257 ( -2.669 2.669 0.549) 3.815 2.448 ( 4.510 -4.510 -15.137) 16.426 2.530 ( 0.523 -0.523 -5.898) 5.944 2.654 ( 2.389 -2.389 -5.733) 6.654 2.698 ( -2.295 2.295 1.055) 3.412 2.769 ( -1.920 1.920 -1.477) 3.091 2.816 ( -3.155 3.155 -0.518) 4.491 2.945 ( -1.268 1.268 -1.690) 2.464 2.990 ( -0.354 0.354 0.974) 1.095 3.430 ( 4.811 -4.811 4.803) 8.328 3.669 ( -2.605 2.605 4.293) 5.657 3.776 ( -7.550 7.550 1.318) 10.758 3.826 ( 0.582 -0.582 -1.511) 1.721 3.906 ( 1.618 -1.618 0.229) 2.300 4.029 ( -0.645 0.645 -8.465) 8.514 4.226 ( 0.604 -0.604 3.463) 3.566 4.374 ( -2.292 2.292 -1.735) 3.677 4.404 ( 3.355 -3.355 -6.777) 8.272 4.659 ( -3.385 3.385 -0.266) 4.795 4.696 ( -2.947 2.947 -0.463) 4.194 4.743 ( -1.402 1.402 0.624) 2.079 4.757 ( 2.132 -2.132 10.822) 11.234 4.866 ( -4.289 4.289 -3.293) 6.902 4.999 ( 3.464 -3.464 -5.388) 7.282 5.029 ( 0.727 -0.727 -7.397) 7.468 5.036 ( 1.215 -1.215 11.909) 12.032 5.246 ( 6.198 -6.198 6.669) 11.014 5.393 ( 1.576 -1.576 6.931) 7.281 5.491 ( 1.915 -1.915 7.204) 7.696 5.754 ( 2.994 -2.994 -2.587) 4.961 5.824 ( -0.947 0.947 0.089) 1.342 5.899 ( 3.058 -3.058 -0.258) 4.332 6.078 ( 2.893 -2.893 5.760) 7.065 6.181 ( 4.443 -4.443 -0.070) 6.284 6.399 ( 2.525 -2.525 3.718) 5.156 6.515 ( 4.760 -4.760 3.293) 7.493 7.272 ( 3.594 -3.594 -1.581) 5.322 7.361 ( 7.195 -7.195 -2.019) 10.373 7.905 ( -5.352 5.352 0.021) 7.569 7.970 ( -2.655 2.655 0.144) 3.758 11.368 ( -0.521 0.521 7.383) 7.420 11.634 ( -0.134 0.134 -5.645) 5.648 12.565 ( 1.381 -1.381 0.733) 2.085 12.583 ( 2.172 -2.172 0.476) 3.109 12.662 ( -1.598 1.598 -0.931) 2.444 12.696 ( -0.411 0.411 -1.187) 1.322 12.916 ( 6.521 -6.521 3.864) 9.998 13.432 ( -2.283 2.283 -3.594) 4.831 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 0.000 -23.920) 23.920 1.071 ( 0.000 0.000 -23.920) 23.920 1.553 ( 0.000 0.000 -39.981) 39.981 2.030 ( 0.000 0.000 -0.614) 0.614 2.030 ( 0.000 0.000 -0.614) 0.614 2.143 ( -0.000 -0.000 6.543) 6.543 2.143 ( -0.000 -0.000 6.543) 6.543 2.336 ( -0.000 -0.000 0.119) 0.119 2.482 ( 0.000 0.000 -4.112) 4.112 2.482 ( 0.000 0.000 -4.112) 4.112 2.816 ( -0.000 -0.000 0.996) 0.996 2.826 ( -0.000 -0.000 1.415) 1.415 2.880 ( 0.000 0.000 -0.905) 0.905 2.901 ( 0.000 0.000 -3.598) 3.598 2.901 ( 0.000 0.000 -3.598) 3.598 3.402 ( -0.000 -0.000 5.603) 5.603 3.738 ( 0.000 0.000 -18.873) 18.873 3.855 ( -0.000 -0.000 4.187) 4.187 3.855 ( -0.000 -0.000 2.971) 2.971 3.855 ( -0.000 -0.000 2.971) 2.971 4.027 ( -0.000 -0.000 0.594) 0.594 4.266 ( -0.000 -0.000 4.125) 4.125 4.266 ( -0.000 -0.000 4.125) 4.125 4.324 ( 0.000 0.000 -4.903) 4.903 4.725 ( 0.000 0.000 -2.388) 2.388 4.725 ( 0.000 0.000 -2.388) 2.388 4.788 ( -0.000 -0.000 2.943) 2.943 4.826 ( 0.000 0.000 -8.997) 8.997 4.852 ( 0.000 0.000 -4.454) 4.454 4.888 ( 0.000 0.000 -4.598) 4.598 4.888 ( 0.000 0.000 -4.598) 4.598 5.061 ( -0.000 -0.000 15.316) 15.316 5.386 ( -0.000 -0.000 1.897) 1.897 5.386 ( -0.000 -0.000 1.897) 1.897 5.477 ( -0.000 -0.000 20.450) 20.450 5.686 ( -0.000 -0.000 2.778) 2.778 5.940 ( 0.000 0.000 -6.934) 6.934 5.940 ( 0.000 0.000 -6.934) 6.934 6.054 ( -0.000 -0.000 18.001) 18.001 6.075 ( -0.000 -0.000 9.401) 9.401 6.438 ( -0.000 -0.000 9.895) 9.895 6.441 ( -0.000 -0.000 5.479) 5.479 7.118 ( 0.000 0.000 -3.865) 3.865 7.118 ( 0.000 0.000 -3.865) 3.865 8.018 ( 0.000 0.000 -0.104) 0.104 8.018 ( 0.000 0.000 -0.104) 0.104 11.492 ( 0.000 0.000 -9.934) 9.934 11.553 ( -0.000 -0.000 10.614) 10.614 12.547 ( -0.000 -0.000 0.560) 0.560 12.547 ( -0.000 -0.000 0.560) 0.560 12.673 ( 0.000 0.000 -1.265) 1.265 12.673 ( 0.000 0.000 -1.265) 1.265 12.889 ( -0.000 -0.000 9.709) 9.709 13.342 ( 0.000 0.000 -7.586) 7.586 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 0.000 16.677 -0.000) 16.677 1.660 ( 0.000 20.897 -0.000) 20.897 1.787 ( -0.000 -1.793 0.000) 1.793 2.033 ( -0.000 -2.107 0.000) 2.107 2.088 ( 0.000 3.717 -0.000) 3.717 2.225 ( -0.000 -3.287 0.000) 3.287 2.305 ( -0.000 -12.662 0.000) 12.662 2.480 ( 0.000 7.160 -0.000) 7.160 2.544 ( 0.000 5.862 -0.000) 5.862 2.670 ( 0.000 2.893 -0.000) 2.893 2.690 ( -0.000 -2.049 0.000) 2.049 2.722 ( -0.000 -0.229 0.000) 0.229 2.866 ( 0.000 1.348 -0.000) 1.348 2.874 ( 0.000 25.249 -0.000) 25.249 3.044 ( 0.000 1.882 -0.000) 1.882 3.141 ( -0.000 -11.486 0.000) 11.486 3.731 ( -0.000 -3.959 0.000) 3.959 3.766 ( -0.000 -11.475 0.000) 11.475 3.844 ( 0.000 2.715 -0.000) 2.715 3.943 ( -0.000 -1.441 0.000) 1.441 4.044 ( -0.000 -5.300 0.000) 5.300 4.197 ( 0.000 1.499 -0.000) 1.499 4.316 ( 0.000 10.018 -0.000) 10.018 4.406 ( 0.000 2.922 -0.000) 2.922 4.505 ( -0.000 -0.484 0.000) 0.484 4.653 ( 0.000 3.451 -0.000) 3.451 4.793 ( -0.000 -0.384 0.000) 0.384 4.931 ( 0.000 2.612 -0.000) 2.612 5.045 ( -0.000 -3.417 0.000) 3.417 5.153 ( -0.000 -2.271 0.000) 2.271 5.219 ( 0.000 1.756 -0.000) 1.756 5.233 ( 0.000 3.479 -0.000) 3.479 5.266 ( -0.000 -8.039 0.000) 8.039 5.394 ( -0.000 -2.762 0.000) 2.762 5.741 ( 0.000 1.016 -0.000) 1.016 5.769 ( -0.000 -10.220 0.000) 10.220 5.852 ( 0.000 4.879 -0.000) 4.879 6.135 ( 0.000 1.034 -0.000) 1.034 6.273 ( -0.000 -9.758 0.000) 9.758 6.274 ( -0.000 -4.500 0.000) 4.500 6.642 ( -0.000 -2.998 0.000) 2.998 6.836 ( -0.000 -4.192 0.000) 4.192 7.628 ( 0.000 10.401 -0.000) 10.401 7.650 ( 0.000 11.382 -0.000) 11.382 7.697 ( -0.000 -10.103 0.000) 10.103 7.697 ( -0.000 -8.730 0.000) 8.730 11.308 ( 0.000 1.014 -0.000) 1.014 11.712 ( -0.000 -1.732 0.000) 1.732 12.591 ( -0.000 -0.096 0.000) 0.096 12.628 ( 0.000 0.675 -0.000) 0.675 12.634 ( -0.000 -0.214 0.000) 0.214 12.674 ( 0.000 0.607 -0.000) 0.607 13.261 ( -0.000 -6.009 0.000) 6.009 13.311 ( 0.000 4.870 -0.000) 4.870 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -2.908 0.526 -0.000) 2.955 1.893 ( 0.304 8.144 -0.000) 8.150 1.967 ( 1.370 -1.121 0.000) 1.770 1.987 ( 0.250 -11.310 0.000) 11.313 2.075 ( -1.657 -2.566 0.000) 3.055 2.099 ( 2.441 11.107 -0.000) 11.372 2.159 ( 2.816 -5.584 0.000) 6.254 2.533 ( -7.073 -1.525 -0.000) 7.235 2.560 ( -6.887 5.080 -0.000) 8.558 2.611 ( -4.820 10.083 -0.000) 11.176 2.708 ( 1.266 0.656 0.000) 1.426 2.757 ( 2.894 -0.819 0.000) 3.008 2.871 ( -3.562 -6.083 0.000) 7.049 2.955 ( -6.164 -1.296 -0.000) 6.299 2.986 ( 5.563 0.781 0.000) 5.617 3.465 ( 3.633 15.792 -0.000) 16.205 3.531 ( 1.303 -9.434 0.000) 9.524 3.649 ( -2.449 -1.100 -0.000) 2.685 3.878 ( -0.139 -2.807 0.000) 2.810 3.936 ( -0.258 -1.775 0.000) 1.794 4.026 ( 5.354 5.699 -0.000) 7.820 4.238 ( -1.790 1.311 -0.000) 2.218 4.336 ( -8.347 0.515 -0.000) 8.363 4.462 ( -4.870 4.386 -0.000) 6.554 4.502 ( -3.174 10.037 -0.000) 10.527 4.640 ( -5.474 2.305 -0.000) 5.940 4.700 ( -4.483 -0.531 -0.000) 4.514 4.812 ( -9.600 3.499 -0.000) 10.218 4.906 ( -0.982 -6.785 0.000) 6.856 4.959 ( 4.921 -11.706 0.000) 12.699 5.175 ( -5.914 -4.163 -0.000) 7.233 5.193 ( -1.404 -3.579 0.000) 3.845 5.258 ( 4.823 -4.048 0.000) 6.297 5.290 ( -4.205 5.138 -0.000) 6.640 5.425 ( -7.335 -6.478 -0.000) 9.786 5.815 ( 4.990 -0.312 0.000) 4.999 5.977 ( 2.047 1.903 0.000) 2.795 5.997 ( -2.933 -9.793 0.000) 10.223 6.089 ( -0.684 -7.529 0.000) 7.560 6.194 ( 5.240 1.652 0.000) 5.494 6.471 ( -6.343 -4.442 -0.000) 7.743 6.620 ( -3.088 -7.606 0.000) 8.209 7.412 ( -1.188 -7.775 0.000) 7.865 7.568 ( 5.201 -9.625 0.000) 10.940 7.753 ( -6.204 8.409 -0.000) 10.450 7.862 ( -1.703 6.989 -0.000) 7.194 11.280 ( -2.841 0.806 -0.000) 2.954 11.696 ( 0.809 -0.814 0.000) 1.147 12.591 ( 1.509 -1.431 0.000) 2.079 12.632 ( 2.130 -2.122 0.000) 3.007 12.634 ( -1.746 1.483 -0.000) 2.291 12.687 ( -0.579 1.271 -0.000) 1.397 13.069 ( 1.409 -9.176 0.000) 9.283 13.381 ( -3.205 4.683 -0.000) 5.675 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 0.000 0.000 -5.418) 5.418 1.856 ( 0.000 0.000 5.418) 5.418 1.993 ( 0.000 0.000 -5.358) 5.358 1.993 ( 0.000 0.000 5.358) 5.358 2.060 ( -0.000 -0.000 -0.397) 0.397 2.060 ( 0.000 0.000 0.397) 0.397 2.311 ( -0.000 -0.000 -4.038) 4.038 2.311 ( 0.000 0.000 4.038) 4.038 2.520 ( 0.000 0.000 -2.388) 2.388 2.520 ( -0.000 -0.000 2.388) 2.388 2.565 ( 0.000 0.000 -10.402) 10.402 2.565 ( 0.000 0.000 10.402) 10.402 2.625 ( 0.000 0.000 -9.748) 9.748 2.625 ( -0.000 -0.000 9.748) 9.748 3.399 ( -0.000 -0.000 -1.933) 1.933 3.399 ( -0.000 -0.000 1.933) 1.933 3.696 ( 0.000 0.000 -16.258) 16.258 3.696 ( 0.000 0.000 16.258) 16.258 3.915 ( 0.000 0.000 -2.686) 2.686 3.915 ( -0.000 -0.000 2.686) 2.686 3.922 ( 0.000 0.000 -2.955) 2.955 3.922 ( 0.000 0.000 2.955) 2.955 4.003 ( 0.000 0.000 -8.922) 8.922 4.003 ( 0.000 0.000 8.922) 8.922 4.389 ( 0.000 0.000 -6.512) 6.512 4.389 ( 0.000 0.000 6.512) 6.512 4.523 ( -0.000 -0.000 -1.519) 1.519 4.523 ( 0.000 0.000 1.519) 1.519 4.955 ( -0.000 -0.000 -6.280) 6.280 4.955 ( 0.000 0.000 6.280) 6.280 5.102 ( 0.000 0.000 -6.290) 6.290 5.102 ( 0.000 0.000 6.290) 6.290 5.350 ( 0.000 0.000 -12.213) 12.213 5.350 ( 0.000 0.000 12.213) 12.213 5.393 ( 0.000 0.000 -8.851) 8.851 5.393 ( 0.000 0.000 8.851) 8.851 5.927 ( 0.000 0.000 -0.124) 0.124 5.927 ( 0.000 0.000 0.124) 0.124 6.281 ( 0.000 0.000 -3.339) 3.339 6.281 ( 0.000 0.000 3.339) 3.339 6.340 ( 0.000 0.000 -7.058) 7.058 6.340 ( -0.000 -0.000 7.058) 7.058 7.447 ( 0.000 0.000 -1.502) 1.502 7.447 ( 0.000 0.000 1.502) 1.502 7.731 ( 0.000 0.000 -3.633) 3.633 7.731 ( 0.000 0.000 3.633) 3.633 11.454 ( 0.000 0.000 -13.074) 13.074 11.454 ( 0.000 0.000 13.074) 13.074 12.580 ( 0.000 0.000 -0.962) 0.962 12.580 ( 0.000 0.000 0.962) 0.962 12.716 ( 0.000 0.000 -1.173) 1.173 12.716 ( 0.000 0.000 1.173) 1.173 13.160 ( 0.000 0.000 -1.198) 1.198 13.160 ( 0.000 0.000 1.198) 1.198 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 0.000 -5.105 -18.347) 19.044 1.549 ( 0.000 -8.101 -15.713) 17.678 1.999 ( -0.000 0.852 3.753) 3.849 2.037 ( -0.000 -3.500 8.410) 9.110 2.049 ( -0.000 -3.163 4.940) 5.866 2.053 ( 0.000 -0.705 -1.373) 1.543 2.275 ( -0.000 5.284 0.648) 5.324 2.375 ( 0.000 -8.684 -24.599) 26.086 2.582 ( 0.000 -1.109 -3.848) 4.004 2.595 ( 0.000 -2.486 -5.124) 5.695 2.739 ( 0.000 3.724 -1.104) 3.884 2.775 ( -0.000 2.394 1.032) 2.607 2.852 ( 0.000 3.723 -0.484) 3.754 2.967 ( 0.000 -1.389 -2.636) 2.979 2.988 ( -0.000 -1.557 1.123) 1.919 3.378 ( -0.000 -6.084 4.173) 7.378 3.724 ( -0.000 0.853 5.512) 5.578 3.826 ( 0.000 14.586 -0.977) 14.618 3.847 ( 0.000 -1.007 -1.658) 1.940 3.850 ( -0.000 -0.906 0.405) 0.992 4.066 ( 0.000 2.482 -2.346) 3.415 4.236 ( -0.000 -4.917 2.649) 5.586 4.326 ( 0.000 -6.907 -9.513) 11.756 4.402 ( 0.000 1.099 -3.360) 3.535 4.691 ( -0.000 5.138 0.408) 5.154 4.709 ( -0.000 0.186 5.076) 5.080 4.743 ( -0.000 0.977 0.261) 1.011 4.790 ( -0.000 -5.374 11.068) 12.303 4.935 ( 0.000 0.903 -1.095) 1.419 4.953 ( 0.000 3.138 -2.689) 4.133 4.968 ( 0.000 -6.809 -5.615) 8.825 5.117 ( -0.000 -3.531 11.268) 11.809 5.118 ( -0.000 -9.684 0.587) 9.702 5.409 ( -0.000 -3.733 2.159) 4.313 5.425 ( -0.000 -4.444 5.214) 6.851 5.718 ( -0.000 -6.278 -0.138) 6.280 5.835 ( -0.000 4.339 2.916) 5.228 5.871 ( -0.000 -7.311 3.467) 8.091 6.059 ( -0.000 -1.964 3.006) 3.591 6.097 ( -0.000 -4.543 1.171) 4.692 6.401 ( -0.000 -10.966 3.719) 11.580 6.437 ( -0.000 -6.382 3.280) 7.176 7.251 ( 0.000 -6.523 -1.967) 6.813 7.264 ( 0.000 -7.349 -2.092) 7.640 7.979 ( 0.000 4.059 -0.125) 4.061 7.983 ( 0.000 3.682 -0.092) 3.684 11.373 ( -0.000 -0.427 7.513) 7.526 11.637 ( 0.000 0.505 -5.604) 5.627 12.546 ( -0.000 -1.313 0.876) 1.578 12.559 ( -0.000 -2.206 0.582) 2.282 12.686 ( 0.000 1.376 -1.138) 1.786 12.696 ( 0.000 0.530 -1.281) 1.386 12.841 ( -0.000 -9.213 4.862) 10.418 13.457 ( 0.000 1.824 -4.578) 4.928 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 0.000 1.558 -0.000) 1.558 1.891 ( 0.000 6.964 -0.000) 6.964 1.943 ( -0.000 -0.208 0.000) 0.208 2.008 ( -0.000 -13.785 0.000) 13.785 2.071 ( 0.000 11.150 -0.000) 11.150 2.102 ( 0.000 -8.672 0.000) 8.672 2.102 ( 0.000 -1.187 0.000) 1.187 2.640 ( -0.000 -0.247 0.000) 0.247 2.659 ( 0.000 7.638 -0.000) 7.638 2.678 ( -0.000 -1.469 0.000) 1.469 2.681 ( -0.000 -2.018 0.000) 2.018 2.682 ( 0.000 4.175 -0.000) 4.175 2.896 ( 0.000 0.498 -0.000) 0.498 2.938 ( -0.000 -5.558 0.000) 5.558 3.036 ( -0.000 -1.668 0.000) 1.668 3.409 ( 0.000 22.312 -0.000) 22.312 3.518 ( -0.000 -10.641 0.000) 10.641 3.678 ( -0.000 -0.820 0.000) 0.820 3.881 ( -0.000 -2.843 0.000) 2.843 3.940 ( -0.000 -4.286 0.000) 4.286 3.947 ( 0.000 6.100 -0.000) 6.100 4.253 ( 0.000 2.777 -0.000) 2.777 4.459 ( -0.000 -3.325 0.000) 3.325 4.511 ( 0.000 6.101 -0.000) 6.101 4.541 ( 0.000 9.662 -0.000) 9.662 4.683 ( -0.000 -0.398 0.000) 0.398 4.757 ( -0.000 -2.649 0.000) 2.649 4.885 ( -0.000 -17.088 0.000) 17.088 4.924 ( -0.000 -7.043 0.000) 7.043 4.967 ( 0.000 0.990 -0.000) 0.990 5.187 ( -0.000 -3.488 0.000) 3.488 5.200 ( -0.000 -3.210 0.000) 3.210 5.279 ( -0.000 -8.221 0.000) 8.221 5.312 ( 0.000 2.839 -0.000) 2.839 5.532 ( -0.000 -10.366 0.000) 10.366 5.740 ( -0.000 -0.497 0.000) 0.497 5.949 ( 0.000 3.931 -0.000) 3.931 6.030 ( -0.000 -11.908 0.000) 11.908 6.099 ( -0.000 -11.091 0.000) 11.091 6.130 ( -0.000 -1.481 0.000) 1.481 6.544 ( -0.000 -5.884 0.000) 5.884 6.656 ( -0.000 -11.943 0.000) 11.943 7.461 ( -0.000 -10.817 0.000) 10.817 7.477 ( -0.000 -10.102 0.000) 10.102 7.845 ( 0.000 8.305 -0.000) 8.305 7.859 ( 0.000 7.815 -0.000) 7.815 11.314 ( -0.000 -0.399 0.000) 0.399 11.687 ( -0.000 -0.458 0.000) 0.458 12.572 ( -0.000 -1.524 0.000) 1.524 12.607 ( -0.000 -2.204 0.000) 2.204 12.657 ( 0.000 1.877 -0.000) 1.877 12.691 ( 0.000 0.920 -0.000) 0.920 13.054 ( -0.000 -12.266 0.000) 12.266 13.418 ( 0.000 4.751 -0.000) 4.751 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 5.504 -5.504 0.000) 7.784 1.787 ( -3.366 3.366 -0.000) 4.761 1.931 ( 1.765 -1.765 0.000) 2.496 1.948 ( 8.505 -8.505 0.000) 12.027 2.022 ( -1.736 1.736 -0.000) 2.455 2.065 ( 1.427 -1.427 0.000) 2.018 2.251 ( -2.693 2.693 -0.000) 3.808 2.539 ( -2.974 2.974 -0.000) 4.206 2.658 ( 2.728 -2.728 0.000) 3.858 2.679 ( -5.279 5.279 -0.000) 7.465 2.716 ( 3.008 -3.008 0.000) 4.253 2.818 ( -3.422 3.422 -0.000) 4.839 2.828 ( -5.050 5.050 -0.000) 7.142 2.947 ( 4.037 -4.037 0.000) 5.709 2.962 ( -1.166 1.166 -0.000) 1.649 3.382 ( 4.338 -4.338 0.000) 6.135 3.625 ( -1.668 1.668 -0.000) 2.360 3.764 ( -7.955 7.955 -0.000) 11.250 3.838 ( 0.403 -0.403 0.000) 0.569 3.908 ( 1.566 -1.566 0.000) 2.214 4.106 ( 1.162 -1.162 0.000) 1.644 4.187 ( 1.059 -1.059 0.000) 1.498 4.394 ( -3.392 3.392 -0.000) 4.798 4.541 ( -2.588 2.588 -0.000) 3.660 4.617 ( -1.281 1.281 -0.000) 1.811 4.685 ( -0.825 0.825 -0.000) 1.166 4.737 ( 8.223 -8.223 0.000) 11.629 4.741 ( -2.576 2.576 -0.000) 3.643 4.777 ( 3.195 -3.195 0.000) 4.518 4.908 ( -5.270 5.270 -0.000) 7.452 5.088 ( 3.230 -3.230 0.000) 4.568 5.133 ( 1.739 -1.739 0.000) 2.460 5.155 ( 5.095 -5.095 0.000) 7.205 5.328 ( 0.607 -0.607 0.000) 0.859 5.386 ( -1.893 1.893 -0.000) 2.678 5.786 ( 5.535 -5.535 0.000) 7.828 5.827 ( 1.761 -1.761 0.000) 2.491 5.928 ( 6.711 -6.711 0.000) 9.491 5.996 ( -0.681 0.681 -0.000) 0.963 6.182 ( 4.114 -4.114 0.000) 5.818 6.362 ( 2.905 -2.905 0.000) 4.109 6.484 ( 4.948 -4.948 0.000) 6.998 7.288 ( 3.321 -3.321 0.000) 4.697 7.381 ( 7.129 -7.129 0.000) 10.082 7.905 ( -5.488 5.488 -0.000) 7.761 7.969 ( -2.852 2.852 -0.000) 4.033 11.294 ( -0.421 0.421 -0.000) 0.595 11.688 ( -0.039 0.039 -0.000) 0.055 12.558 ( 1.438 -1.438 0.000) 2.034 12.578 ( 2.355 -2.355 0.000) 3.330 12.672 ( -1.779 1.779 -0.000) 2.516 12.708 ( -0.530 0.530 -0.000) 0.750 12.879 ( 7.334 -7.334 0.000) 10.371 13.469 ( -3.113 3.113 -0.000) 4.402 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 0.000 -16.537) 16.537 1.454 ( 0.000 0.000 -16.537) 16.537 1.999 ( -0.000 -0.000 8.349) 8.349 1.999 ( -0.000 -0.000 8.349) 8.349 2.041 ( 0.000 0.000 -0.506) 0.506 2.041 ( 0.000 0.000 -0.506) 0.506 2.261 ( 0.000 0.000 -33.460) 33.460 2.331 ( -0.000 -0.000 0.381) 0.381 2.570 ( 0.000 0.000 -4.381) 4.381 2.570 ( 0.000 0.000 -4.381) 4.381 2.799 ( -0.000 -0.000 0.689) 0.689 2.801 ( -0.000 -0.000 0.600) 0.600 2.896 ( 0.000 0.000 -0.634) 0.634 2.953 ( 0.000 0.000 -1.784) 1.784 2.953 ( 0.000 0.000 -1.784) 1.784 3.311 ( -0.000 -0.000 3.649) 3.649 3.727 ( -0.000 -0.000 10.081) 10.081 3.840 ( 0.000 0.000 -0.944) 0.944 3.840 ( 0.000 0.000 -0.944) 0.944 4.015 ( -0.000 -0.000 0.601) 0.601 4.136 ( 0.000 0.000 -22.882) 22.882 4.170 ( -0.000 -0.000 5.066) 5.066 4.170 ( -0.000 -0.000 5.066) 5.066 4.420 ( 0.000 0.000 -4.779) 4.779 4.725 ( -0.000 -0.000 3.404) 3.404 4.730 ( -0.000 -0.000 16.392) 16.392 4.754 ( 0.000 0.000 -0.616) 0.616 4.754 ( 0.000 0.000 -0.616) 0.616 4.912 ( 0.000 0.000 -0.704) 0.704 4.967 ( 0.000 0.000 -3.298) 3.298 4.967 ( 0.000 0.000 -3.298) 3.298 4.996 ( 0.000 0.000 -8.132) 8.132 5.048 ( -0.000 -0.000 24.225) 24.225 5.375 ( 0.000 0.000 -0.277) 0.277 5.375 ( 0.000 0.000 -0.277) 0.277 5.639 ( -0.000 -0.000 2.022) 2.022 5.779 ( -0.000 -0.000 9.584) 9.584 5.896 ( -0.000 -0.000 8.529) 8.529 6.037 ( 0.000 0.000 -3.297) 3.297 6.037 ( 0.000 0.000 -3.297) 3.297 6.269 ( -0.000 -0.000 7.180) 7.180 6.356 ( -0.000 -0.000 3.288) 3.288 7.180 ( 0.000 0.000 -2.442) 2.442 7.180 ( 0.000 0.000 -2.442) 2.442 8.023 ( 0.000 0.000 -0.268) 0.268 8.023 ( 0.000 0.000 -0.268) 0.268 11.368 ( -0.000 -0.000 7.947) 7.947 11.644 ( 0.000 0.000 -5.755) 5.755 12.532 ( -0.000 -0.000 0.811) 0.811 12.532 ( -0.000 -0.000 0.811) 0.811 12.702 ( 0.000 0.000 -1.392) 1.392 12.702 ( 0.000 0.000 -1.392) 1.392 12.732 ( -0.000 -0.000 6.186) 6.186 13.477 ( 0.000 0.000 -5.916) 5.916 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -0.000 -9.084 0.000) 9.084 1.803 ( -0.000 -11.945 0.000) 11.945 1.840 ( 0.000 2.994 -0.000) 2.994 1.902 ( -0.000 -1.864 0.000) 1.864 2.026 ( 0.000 1.737 -0.000) 1.737 2.067 ( -0.000 -1.659 0.000) 1.659 2.268 ( 0.000 5.749 -0.000) 5.749 2.623 ( -0.000 -0.605 0.000) 0.605 2.629 ( -0.000 -0.900 0.000) 0.900 2.637 ( -0.000 -1.780 0.000) 1.780 2.766 ( 0.000 2.629 -0.000) 2.629 2.838 ( 0.000 6.741 -0.000) 6.741 2.869 ( -0.000 -2.557 0.000) 2.557 2.902 ( 0.000 1.672 -0.000) 1.672 2.992 ( -0.000 -1.923 0.000) 1.923 3.337 ( -0.000 -5.763 0.000) 5.763 3.656 ( -0.000 -3.349 0.000) 3.349 3.819 ( 0.000 15.167 -0.000) 15.167 3.852 ( 0.000 0.058 -0.000) 0.058 3.872 ( -0.000 -1.711 0.000) 1.711 4.070 ( 0.000 4.432 -0.000) 4.432 4.207 ( -0.000 -7.736 0.000) 7.736 4.436 ( 0.000 2.443 -0.000) 2.443 4.599 ( -0.000 -6.579 0.000) 6.579 4.611 ( 0.000 1.943 -0.000) 1.943 4.631 ( -0.000 -4.626 0.000) 4.626 4.690 ( 0.000 1.126 -0.000) 1.126 4.714 ( 0.000 1.903 -0.000) 1.903 4.790 ( -0.000 -3.835 0.000) 3.835 4.988 ( 0.000 1.101 -0.000) 1.101 5.056 ( -0.000 -10.784 0.000) 10.784 5.078 ( -0.000 -5.828 0.000) 5.828 5.116 ( -0.000 -3.433 0.000) 3.433 5.354 ( 0.000 1.551 -0.000) 1.551 5.385 ( -0.000 -2.659 0.000) 2.659 5.707 ( -0.000 -4.535 0.000) 4.535 5.825 ( -0.000 -4.372 0.000) 4.372 5.843 ( -0.000 -11.281 0.000) 11.281 6.024 ( 0.000 3.081 -0.000) 3.081 6.084 ( -0.000 -2.087 0.000) 2.087 6.368 ( -0.000 -12.996 0.000) 12.996 6.406 ( -0.000 -6.190 0.000) 6.190 7.270 ( -0.000 -6.207 0.000) 6.207 7.284 ( -0.000 -7.057 0.000) 7.057 7.981 ( 0.000 4.197 -0.000) 4.197 7.985 ( 0.000 3.823 -0.000) 3.823 11.298 ( -0.000 -0.809 0.000) 0.809 11.690 ( 0.000 0.579 -0.000) 0.579 12.537 ( -0.000 -1.369 0.000) 1.369 12.552 ( -0.000 -2.382 0.000) 2.382 12.697 ( 0.000 1.594 -0.000) 1.594 12.709 ( 0.000 0.645 -0.000) 0.645 12.794 ( -0.000 -10.240 0.000) 10.240 13.504 ( 0.000 2.952 -0.000) 2.952 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.000 0.000 -0.000) 0.000 1.649 ( 0.000 0.000 -0.000) 0.000 1.880 ( 0.000 0.000 -0.000) 0.000 1.880 ( 0.000 0.000 -0.000) 0.000 2.046 ( 0.000 0.000 -0.000) 0.000 2.046 ( 0.000 0.000 -0.000) 0.000 2.327 ( 0.000 0.000 -0.000) 0.000 2.616 ( 0.000 0.000 -0.000) 0.000 2.616 ( 0.000 0.000 -0.000) 0.000 2.623 ( 0.000 0.000 -0.000) 0.000 2.793 ( 0.000 0.000 -0.000) 0.000 2.830 ( 0.000 0.000 -0.000) 0.000 2.902 ( 0.000 0.000 -0.000) 0.000 2.969 ( 0.000 0.000 -0.000) 0.000 2.969 ( 0.000 0.000 -0.000) 0.000 3.275 ( 0.000 0.000 -0.000) 0.000 3.560 ( 0.000 0.000 -0.000) 0.000 3.859 ( 0.000 0.000 -0.000) 0.000 3.859 ( 0.000 0.000 -0.000) 0.000 4.008 ( 0.000 0.000 -0.000) 0.000 4.113 ( 0.000 0.000 -0.000) 0.000 4.113 ( 0.000 0.000 -0.000) 0.000 4.474 ( 0.000 0.000 -0.000) 0.000 4.554 ( 0.000 0.000 -0.000) 0.000 4.558 ( 0.000 0.000 -0.000) 0.000 4.613 ( 0.000 0.000 -0.000) 0.000 4.684 ( 0.000 0.000 -0.000) 0.000 4.757 ( 0.000 0.000 -0.000) 0.000 4.757 ( 0.000 0.000 -0.000) 0.000 4.913 ( 0.000 0.000 -0.000) 0.000 4.999 ( 0.000 0.000 -0.000) 0.000 4.999 ( 0.000 0.000 -0.000) 0.000 5.084 ( -0.000 -0.000 0.000) 0.000 5.380 ( 0.000 0.000 -0.000) 0.000 5.380 ( 0.000 0.000 -0.000) 0.000 5.618 ( 0.000 0.000 -0.000) 0.000 5.695 ( 0.000 0.000 -0.000) 0.000 5.804 ( 0.000 0.000 -0.000) 0.000 6.067 ( -0.000 -0.000 0.000) 0.000 6.067 ( -0.000 -0.000 0.000) 0.000 6.197 ( 0.000 0.000 -0.000) 0.000 6.324 ( 0.000 0.000 -0.000) 0.000 7.203 ( 0.000 0.000 -0.000) 0.000 7.203 ( 0.000 0.000 -0.000) 0.000 8.026 ( 0.000 0.000 -0.000) 0.000 8.026 ( 0.000 0.000 -0.000) 0.000 11.288 ( 0.000 0.000 -0.000) 0.000 11.699 ( 0.000 0.000 -0.000) 0.000 12.523 ( 0.000 0.000 -0.000) 0.000 12.523 ( 0.000 0.000 -0.000) 0.000 12.672 ( 0.000 0.000 -0.000) 0.000 12.716 ( 0.000 0.000 -0.000) 0.000 12.716 ( 0.000 0.000 -0.000) 0.000 13.537 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 613.018 613.018 908.728 -0.000 -0.000 0.000 3/15552 20.0 91.432 91.432 106.384 -0.000 -0.000 0.000 3/15552 30.0 33.263 33.263 36.097 -0.000 -0.000 0.000 3/15552 40.0 17.006 17.006 17.947 -0.000 -0.000 0.000 3/15552 50.0 10.703 10.703 11.108 -0.000 -0.000 0.000 3/15552 60.0 7.657 7.657 7.864 -0.000 -0.000 0.000 3/15552 70.0 5.940 5.940 6.061 -0.000 -0.000 0.000 3/15552 80.0 4.862 4.862 4.939 -0.000 -0.000 0.000 3/15552 90.0 4.128 4.128 4.180 -0.000 -0.000 0.000 3/15552 100.0 3.597 3.597 3.634 -0.000 -0.000 0.000 3/15552 110.0 3.195 3.195 3.221 -0.000 -0.000 0.000 3/15552 120.0 2.880 2.880 2.899 -0.000 -0.000 0.000 3/15552 130.0 2.625 2.625 2.639 -0.000 -0.000 0.000 3/15552 140.0 2.414 2.414 2.425 -0.000 -0.000 0.000 3/15552 150.0 2.237 2.237 2.245 -0.000 -0.000 0.000 3/15552 160.0 2.086 2.086 2.092 -0.000 -0.000 0.000 3/15552 170.0 1.955 1.955 1.959 -0.000 -0.000 0.000 3/15552 180.0 1.840 1.840 1.843 -0.000 -0.000 0.000 3/15552 190.0 1.739 1.739 1.741 -0.000 -0.000 0.000 3/15552 200.0 1.648 1.648 1.649 -0.000 -0.000 0.000 3/15552 210.0 1.567 1.567 1.568 -0.000 -0.000 0.000 3/15552 220.0 1.494 1.494 1.494 -0.000 -0.000 0.000 3/15552 230.0 1.428 1.428 1.427 -0.000 -0.000 0.000 3/15552 240.0 1.367 1.367 1.366 -0.000 -0.000 0.000 3/15552 250.0 1.312 1.312 1.310 -0.000 -0.000 0.000 3/15552 260.0 1.261 1.261 1.259 -0.000 -0.000 0.000 3/15552 270.0 1.213 1.213 1.212 -0.000 -0.000 0.000 3/15552 280.0 1.170 1.170 1.168 -0.000 -0.000 0.000 3/15552 290.0 1.129 1.129 1.127 -0.000 -0.000 0.000 3/15552 300.0 1.091 1.091 1.089 -0.000 -0.000 0.000 3/15552 310.0 1.056 1.056 1.054 -0.000 -0.000 0.000 3/15552 320.0 1.023 1.023 1.021 -0.000 -0.000 0.000 3/15552 330.0 0.992 0.992 0.990 -0.000 -0.000 0.000 3/15552 340.0 0.963 0.963 0.960 -0.000 -0.000 0.000 3/15552 350.0 0.935 0.935 0.933 -0.000 -0.000 0.000 3/15552 360.0 0.909 0.909 0.907 -0.000 -0.000 0.000 3/15552 370.0 0.885 0.885 0.882 -0.000 -0.000 0.000 3/15552 380.0 0.861 0.861 0.859 -0.000 -0.000 0.000 3/15552 390.0 0.839 0.839 0.837 -0.000 -0.000 0.000 3/15552 400.0 0.818 0.818 0.816 -0.000 -0.000 0.000 3/15552 410.0 0.799 0.799 0.796 -0.000 -0.000 0.000 3/15552 420.0 0.780 0.780 0.777 -0.000 -0.000 0.000 3/15552 430.0 0.761 0.761 0.759 -0.000 -0.000 0.000 3/15552 440.0 0.744 0.744 0.742 -0.000 -0.000 0.000 3/15552 450.0 0.728 0.728 0.725 -0.000 -0.000 0.000 3/15552 460.0 0.712 0.712 0.709 -0.000 -0.000 0.000 3/15552 470.0 0.697 0.697 0.694 -0.000 -0.000 0.000 3/15552 480.0 0.682 0.682 0.680 -0.000 -0.000 0.000 3/15552 490.0 0.669 0.669 0.666 -0.000 -0.000 0.000 3/15552 500.0 0.655 0.655 0.653 -0.000 -0.000 0.000 3/15552 510.0 0.642 0.642 0.640 -0.000 -0.000 0.000 3/15552 520.0 0.630 0.630 0.628 -0.000 -0.000 0.000 3/15552 530.0 0.618 0.618 0.616 -0.000 -0.000 0.000 3/15552 540.0 0.607 0.607 0.604 -0.000 -0.000 0.000 3/15552 550.0 0.596 0.596 0.594 -0.000 -0.000 0.000 3/15552 560.0 0.585 0.585 0.583 -0.000 -0.000 0.000 3/15552 570.0 0.575 0.575 0.573 -0.000 -0.000 0.000 3/15552 580.0 0.565 0.565 0.563 -0.000 -0.000 0.000 3/15552 590.0 0.556 0.556 0.553 -0.000 -0.000 0.000 3/15552 600.0 0.547 0.547 0.544 -0.000 -0.000 0.000 3/15552 610.0 0.538 0.538 0.535 -0.000 -0.000 0.000 3/15552 620.0 0.529 0.529 0.527 -0.000 -0.000 0.000 3/15552 630.0 0.521 0.521 0.518 -0.000 -0.000 0.000 3/15552 640.0 0.513 0.513 0.510 -0.000 -0.000 0.000 3/15552 650.0 0.505 0.505 0.502 -0.000 -0.000 0.000 3/15552 660.0 0.497 0.497 0.495 -0.000 -0.000 0.000 3/15552 670.0 0.490 0.490 0.487 -0.000 -0.000 0.000 3/15552 680.0 0.483 0.483 0.480 -0.000 -0.000 0.000 3/15552 690.0 0.476 0.476 0.473 -0.000 -0.000 0.000 3/15552 700.0 0.469 0.469 0.467 -0.000 -0.000 0.000 3/15552 710.0 0.462 0.462 0.460 -0.000 -0.000 0.000 3/15552 720.0 0.456 0.456 0.454 -0.000 -0.000 0.000 3/15552 730.0 0.450 0.450 0.447 -0.000 -0.000 0.000 3/15552 740.0 0.444 0.444 0.441 -0.000 -0.000 0.000 3/15552 750.0 0.438 0.438 0.436 -0.000 -0.000 0.000 3/15552 760.0 0.432 0.432 0.430 -0.000 -0.000 0.000 3/15552 770.0 0.426 0.426 0.424 -0.000 -0.000 0.000 3/15552 780.0 0.421 0.421 0.419 -0.000 -0.000 0.000 3/15552 790.0 0.416 0.416 0.414 -0.000 -0.000 0.000 3/15552 800.0 0.410 0.410 0.408 -0.000 -0.000 0.000 3/15552 810.0 0.405 0.405 0.403 -0.000 -0.000 0.000 3/15552 820.0 0.400 0.400 0.398 -0.000 -0.000 0.000 3/15552 830.0 0.396 0.396 0.394 -0.000 -0.000 0.000 3/15552 840.0 0.391 0.391 0.389 -0.000 -0.000 0.000 3/15552 850.0 0.386 0.386 0.384 -0.000 -0.000 0.000 3/15552 860.0 0.382 0.382 0.380 -0.000 -0.000 0.000 3/15552 870.0 0.378 0.378 0.376 -0.000 -0.000 0.000 3/15552 880.0 0.373 0.373 0.371 -0.000 -0.000 0.000 3/15552 890.0 0.369 0.369 0.367 -0.000 -0.000 0.000 3/15552 900.0 0.365 0.365 0.363 -0.000 -0.000 0.000 3/15552 910.0 0.361 0.361 0.359 -0.000 -0.000 0.000 3/15552 920.0 0.357 0.357 0.355 -0.000 -0.000 0.000 3/15552 930.0 0.353 0.353 0.351 -0.000 -0.000 0.000 3/15552 940.0 0.350 0.350 0.348 -0.000 -0.000 0.000 3/15552 950.0 0.346 0.346 0.344 -0.000 -0.000 0.000 3/15552 960.0 0.342 0.342 0.340 -0.000 -0.000 0.000 3/15552 970.0 0.339 0.339 0.337 -0.000 -0.000 0.000 3/15552 980.0 0.335 0.335 0.334 -0.000 -0.000 0.000 3/15552 990.0 0.332 0.332 0.330 -0.000 -0.000 0.000 3/15552 1000.0 0.329 0.329 0.327 -0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:49:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|