----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:26:34]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.274414944417687 1.890484349598081 5.099092479999994 b -3.274414944417681 1.890484349598081 5.099092479999994 c 0.000000000000003 -3.780968699196168 5.099092479999994 Atomic positions (fractional): *1 Li 0.25000000000000 0.97469036610772 0.52530963389228 6.941 2 Li 0.02530963389228 0.47469036610772 0.75000000000000 6.941 3 Li 0.47469036610772 0.75000000000000 0.02530963389228 6.941 4 Li 0.52530963389228 0.25000000000000 0.97469036610772 6.941 5 Li 0.97469036610772 0.52530963389229 0.25000000000000 6.941 6 Li 0.75000000000000 0.02530963389229 0.47469036610772 6.941 *7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 *9 S 0.36252917778051 0.36252917778051 0.36252917778051 32.065 10 S 0.63747082221949 0.63747082221949 0.63747082221949 32.065 11 S 0.13747082221949 0.13747082221949 0.13747082221949 32.065 12 S 0.86252917778051 0.86252917778051 0.86252917778051 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.548829888835368 0.000000000000000 0.000000000000000 b -3.274414944417684 5.671453048794250 0.000000000000000 c 0.000000000000000 0.000000000000000 15.297277439999998 Atomic positions (fractional): *1 Li 0.33333333333333 0.39135703277438 0.91666666666667 6.941 > 1 2 Li 0.27530963389228 0.00000000000000 0.75000000000000 6.941 > 2 3 Li 0.72469036610772 0.72469036610772 0.75000000000000 6.941 > 3 4 Li 0.60864296722562 0.94197630055895 0.91666666666667 6.941 > 4 5 Li 0.05802369944105 0.66666666666667 0.91666666666667 6.941 > 5 6 Li 0.00000000000000 0.27530963389228 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.72469036610772 0.25000000000000 6.941 > 1 8 Li 0.94197630055895 0.33333333333333 0.08333333333333 6.941 > 2 9 Li 0.39135703277438 0.05802369944105 0.08333333333333 6.941 > 3 10 Li 0.27530963389228 0.27530963389228 0.25000000000000 6.941 > 4 11 Li 0.72469036610772 0.00000000000000 0.25000000000000 6.941 > 5 12 Li 0.66666666666667 0.60864296722562 0.08333333333333 6.941 > 6 13 Li 0.66666666666667 0.05802369944105 0.58333333333333 6.941 > 1 14 Li 0.60864296722562 0.66666666666667 0.41666666666667 6.941 > 2 15 Li 0.05802369944105 0.39135703277438 0.41666666666667 6.941 > 3 16 Li 0.94197630055895 0.60864296722562 0.58333333333333 6.941 > 4 17 Li 0.39135703277438 0.33333333333333 0.58333333333333 6.941 > 5 18 Li 0.33333333333333 0.94197630055895 0.41666666666667 6.941 > 6 *19 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 7 20 Cu 0.66666666666667 0.33333333333333 0.83333333333333 63.546 > 8 21 Cu 0.66666666666667 0.33333333333333 0.33333333333333 63.546 > 7 22 Cu 0.33333333333333 0.66666666666667 0.16666666666667 63.546 > 8 23 Cu 0.33333333333333 0.66666666666667 0.66666666666667 63.546 > 7 24 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 8 *25 S 0.66666666666667 0.33333333333333 0.69586251111384 32.065 > 9 26 S 0.66666666666667 0.33333333333333 0.97080415555282 32.065 > 10 27 S 0.66666666666667 0.33333333333333 0.47080415555282 32.065 > 11 28 S 0.66666666666667 0.33333333333333 0.19586251111384 32.065 > 12 29 S 0.33333333333333 0.66666666666667 0.02919584444718 32.065 > 9 30 S 0.33333333333333 0.66666666666667 0.30413748888616 32.065 > 10 31 S 0.33333333333333 0.66666666666667 0.80413748888616 32.065 > 11 32 S 0.33333333333333 0.66666666666667 0.52919584444718 32.065 > 12 33 S 0.00000000000000 0.00000000000000 0.36252917778051 32.065 > 9 34 S 0.00000000000000 0.00000000000000 0.63747082221949 32.065 > 10 35 S 0.00000000000000 0.00000000000000 0.13747082221949 32.065 > 11 36 S 0.00000000000000 0.00000000000000 0.86252917778051 32.065 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.097659777670737 0.000000000000000 0.000000000000000 b -6.548829888835368 11.342906097588500 0.000000000000000 c 0.000000000000000 0.000000000000000 15.297277439999998 Atomic positions (fractional): *1 Li 0.16666666666667 0.19567851638719 0.91666666666667 6.941 > 1 2 Li 0.66666666666667 0.19567851638719 0.91666666666667 6.941 > 1 3 Li 0.16666666666667 0.69567851638719 0.91666666666667 6.941 > 1 4 Li 0.66666666666667 0.69567851638719 0.91666666666667 6.941 > 1 5 Li 0.13765481694614 0.00000000000000 0.75000000000000 6.941 > 2 6 Li 0.63765481694614 0.00000000000000 0.75000000000000 6.941 > 2 7 Li 0.13765481694614 0.50000000000000 0.75000000000000 6.941 > 2 8 Li 0.63765481694614 0.50000000000000 0.75000000000000 6.941 > 2 9 Li 0.36234518305386 0.36234518305386 0.75000000000000 6.941 > 3 10 Li 0.86234518305386 0.36234518305386 0.75000000000000 6.941 > 3 11 Li 0.36234518305386 0.86234518305386 0.75000000000000 6.941 > 3 12 Li 0.86234518305386 0.86234518305386 0.75000000000000 6.941 > 3 13 Li 0.30432148361281 0.47098815027947 0.91666666666667 6.941 > 4 14 Li 0.80432148361281 0.47098815027947 0.91666666666667 6.941 > 4 15 Li 0.30432148361281 0.97098815027948 0.91666666666667 6.941 > 4 16 Li 0.80432148361281 0.97098815027948 0.91666666666667 6.941 > 4 17 Li 0.02901184972053 0.33333333333333 0.91666666666667 6.941 > 5 18 Li 0.52901184972052 0.33333333333333 0.91666666666667 6.941 > 5 19 Li 0.02901184972053 0.83333333333333 0.91666666666667 6.941 > 5 20 Li 0.52901184972052 0.83333333333333 0.91666666666667 6.941 > 5 21 Li 0.00000000000000 0.13765481694614 0.75000000000000 6.941 > 6 22 Li 0.50000000000000 0.13765481694614 0.75000000000000 6.941 > 6 23 Li 0.00000000000000 0.63765481694614 0.75000000000000 6.941 > 6 24 Li 0.50000000000000 0.63765481694614 0.75000000000000 6.941 > 6 25 Li 0.00000000000000 0.36234518305386 0.25000000000000 6.941 > 1 26 Li 0.50000000000000 0.36234518305386 0.25000000000000 6.941 > 1 27 Li 0.00000000000000 0.86234518305386 0.25000000000000 6.941 > 1 28 Li 0.50000000000000 0.86234518305386 0.25000000000000 6.941 > 1 29 Li 0.47098815027947 0.16666666666667 0.08333333333333 6.941 > 2 30 Li 0.97098815027948 0.16666666666667 0.08333333333333 6.941 > 2 31 Li 0.47098815027947 0.66666666666667 0.08333333333333 6.941 > 2 32 Li 0.97098815027948 0.66666666666667 0.08333333333333 6.941 > 2 33 Li 0.19567851638719 0.02901184972053 0.08333333333333 6.941 > 3 34 Li 0.69567851638719 0.02901184972053 0.08333333333333 6.941 > 3 35 Li 0.19567851638719 0.52901184972052 0.08333333333333 6.941 > 3 36 Li 0.69567851638719 0.52901184972052 0.08333333333333 6.941 > 3 37 Li 0.13765481694614 0.13765481694614 0.25000000000000 6.941 > 4 38 Li 0.63765481694614 0.13765481694614 0.25000000000000 6.941 > 4 39 Li 0.13765481694614 0.63765481694614 0.25000000000000 6.941 > 4 40 Li 0.63765481694614 0.63765481694614 0.25000000000000 6.941 > 4 41 Li 0.36234518305386 0.00000000000000 0.25000000000000 6.941 > 5 42 Li 0.86234518305386 0.00000000000000 0.25000000000000 6.941 > 5 43 Li 0.36234518305386 0.50000000000000 0.25000000000000 6.941 > 5 44 Li 0.86234518305386 0.50000000000000 0.25000000000000 6.941 > 5 45 Li 0.33333333333333 0.30432148361281 0.08333333333333 6.941 > 6 46 Li 0.83333333333333 0.30432148361281 0.08333333333333 6.941 > 6 47 Li 0.33333333333333 0.80432148361281 0.08333333333333 6.941 > 6 48 Li 0.83333333333333 0.80432148361281 0.08333333333333 6.941 > 6 49 Li 0.33333333333333 0.02901184972053 0.58333333333333 6.941 > 1 50 Li 0.83333333333333 0.02901184972053 0.58333333333333 6.941 > 1 51 Li 0.33333333333333 0.52901184972052 0.58333333333333 6.941 > 1 52 Li 0.83333333333333 0.52901184972052 0.58333333333333 6.941 > 1 53 Li 0.30432148361281 0.33333333333333 0.41666666666667 6.941 > 2 54 Li 0.80432148361281 0.33333333333333 0.41666666666667 6.941 > 2 55 Li 0.30432148361281 0.83333333333333 0.41666666666667 6.941 > 2 56 Li 0.80432148361281 0.83333333333333 0.41666666666667 6.941 > 2 57 Li 0.02901184972053 0.19567851638719 0.41666666666667 6.941 > 3 58 Li 0.52901184972052 0.19567851638719 0.41666666666667 6.941 > 3 59 Li 0.02901184972053 0.69567851638719 0.41666666666667 6.941 > 3 60 Li 0.52901184972052 0.69567851638719 0.41666666666667 6.941 > 3 61 Li 0.47098815027947 0.30432148361281 0.58333333333333 6.941 > 4 62 Li 0.97098815027948 0.30432148361281 0.58333333333333 6.941 > 4 63 Li 0.47098815027947 0.80432148361281 0.58333333333333 6.941 > 4 64 Li 0.97098815027948 0.80432148361281 0.58333333333333 6.941 > 4 65 Li 0.19567851638719 0.16666666666667 0.58333333333333 6.941 > 5 66 Li 0.69567851638719 0.16666666666667 0.58333333333333 6.941 > 5 67 Li 0.19567851638719 0.66666666666667 0.58333333333333 6.941 > 5 68 Li 0.69567851638719 0.66666666666667 0.58333333333333 6.941 > 5 69 Li 0.16666666666667 0.47098815027947 0.41666666666667 6.941 > 6 70 Li 0.66666666666667 0.47098815027947 0.41666666666667 6.941 > 6 71 Li 0.16666666666667 0.97098815027948 0.41666666666667 6.941 > 6 72 Li 0.66666666666667 0.97098815027948 0.41666666666667 6.941 > 6 *73 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 7 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 7 75 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 7 76 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 7 77 Cu 0.33333333333333 0.16666666666667 0.83333333333333 63.546 > 8 78 Cu 0.83333333333333 0.16666666666667 0.83333333333333 63.546 > 8 79 Cu 0.33333333333333 0.66666666666667 0.83333333333333 63.546 > 8 80 Cu 0.83333333333333 0.66666666666667 0.83333333333333 63.546 > 8 81 Cu 0.33333333333333 0.16666666666667 0.33333333333333 63.546 > 7 82 Cu 0.83333333333333 0.16666666666667 0.33333333333333 63.546 > 7 83 Cu 0.33333333333333 0.66666666666667 0.33333333333333 63.546 > 7 84 Cu 0.83333333333333 0.66666666666667 0.33333333333333 63.546 > 7 85 Cu 0.16666666666667 0.33333333333333 0.16666666666667 63.546 > 8 86 Cu 0.66666666666667 0.33333333333333 0.16666666666667 63.546 > 8 87 Cu 0.16666666666667 0.83333333333333 0.16666666666667 63.546 > 8 88 Cu 0.66666666666667 0.83333333333333 0.16666666666667 63.546 > 8 89 Cu 0.16666666666667 0.33333333333333 0.66666666666667 63.546 > 7 90 Cu 0.66666666666667 0.33333333333333 0.66666666666667 63.546 > 7 91 Cu 0.16666666666667 0.83333333333333 0.66666666666667 63.546 > 7 92 Cu 0.66666666666667 0.83333333333333 0.66666666666667 63.546 > 7 93 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 8 94 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 8 95 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 8 96 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 8 *97 S 0.33333333333333 0.16666666666667 0.69586251111384 32.065 > 9 98 S 0.83333333333333 0.16666666666667 0.69586251111384 32.065 > 9 99 S 0.33333333333333 0.66666666666667 0.69586251111384 32.065 > 9 100 S 0.83333333333333 0.66666666666667 0.69586251111384 32.065 > 9 101 S 0.33333333333333 0.16666666666667 0.97080415555282 32.065 > 10 102 S 0.83333333333333 0.16666666666667 0.97080415555282 32.065 > 10 103 S 0.33333333333333 0.66666666666667 0.97080415555282 32.065 > 10 104 S 0.83333333333333 0.66666666666667 0.97080415555282 32.065 > 10 105 S 0.33333333333333 0.16666666666667 0.47080415555282 32.065 > 11 106 S 0.83333333333333 0.16666666666667 0.47080415555282 32.065 > 11 107 S 0.33333333333333 0.66666666666667 0.47080415555282 32.065 > 11 108 S 0.83333333333333 0.66666666666667 0.47080415555282 32.065 > 11 109 S 0.33333333333333 0.16666666666667 0.19586251111384 32.065 > 12 110 S 0.83333333333333 0.16666666666667 0.19586251111384 32.065 > 12 111 S 0.33333333333333 0.66666666666667 0.19586251111384 32.065 > 12 112 S 0.83333333333333 0.66666666666667 0.19586251111384 32.065 > 12 113 S 0.16666666666667 0.33333333333333 0.02919584444718 32.065 > 9 114 S 0.66666666666667 0.33333333333333 0.02919584444718 32.065 > 9 115 S 0.16666666666667 0.83333333333333 0.02919584444718 32.065 > 9 116 S 0.66666666666667 0.83333333333333 0.02919584444718 32.065 > 9 117 S 0.16666666666667 0.33333333333333 0.30413748888616 32.065 > 10 118 S 0.66666666666667 0.33333333333333 0.30413748888616 32.065 > 10 119 S 0.16666666666667 0.83333333333333 0.30413748888616 32.065 > 10 120 S 0.66666666666667 0.83333333333333 0.30413748888616 32.065 > 10 121 S 0.16666666666667 0.33333333333333 0.80413748888616 32.065 > 11 122 S 0.66666666666667 0.33333333333333 0.80413748888616 32.065 > 11 123 S 0.16666666666667 0.83333333333333 0.80413748888616 32.065 > 11 124 S 0.66666666666667 0.83333333333333 0.80413748888616 32.065 > 11 125 S 0.16666666666667 0.33333333333333 0.52919584444718 32.065 > 12 126 S 0.66666666666667 0.33333333333333 0.52919584444718 32.065 > 12 127 S 0.16666666666667 0.83333333333333 0.52919584444718 32.065 > 12 128 S 0.66666666666667 0.83333333333333 0.52919584444718 32.065 > 12 129 S 0.00000000000000 0.00000000000000 0.36252917778051 32.065 > 9 130 S 0.50000000000000 0.00000000000000 0.36252917778051 32.065 > 9 131 S 0.00000000000000 0.50000000000000 0.36252917778051 32.065 > 9 132 S 0.50000000000000 0.50000000000000 0.36252917778051 32.065 > 9 133 S 0.00000000000000 0.00000000000000 0.63747082221949 32.065 > 10 134 S 0.50000000000000 0.00000000000000 0.63747082221949 32.065 > 10 135 S 0.00000000000000 0.50000000000000 0.63747082221949 32.065 > 10 136 S 0.50000000000000 0.50000000000000 0.63747082221949 32.065 > 10 137 S 0.00000000000000 0.00000000000000 0.13747082221949 32.065 > 11 138 S 0.50000000000000 0.00000000000000 0.13747082221949 32.065 > 11 139 S 0.00000000000000 0.50000000000000 0.13747082221949 32.065 > 11 140 S 0.50000000000000 0.50000000000000 0.13747082221949 32.065 > 11 141 S 0.00000000000000 0.00000000000000 0.86252917778051 32.065 > 12 142 S 0.50000000000000 0.00000000000000 0.86252917778051 32.065 > 12 143 S 0.00000000000000 0.50000000000000 0.86252917778051 32.065 > 12 144 S 0.50000000000000 0.50000000000000 0.86252917778051 32.065 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9529358 0.0000000 0.0000000 0.0000000 4.9529358 0.0000000 0.0000000 0.0000000 6.1796671 -------------------------- Born effective charges -------------------------- 1 Li 1.0677399 -0.0721942 -0.0059427 -0.0721942 1.1511026 -0.0034310 -0.0316026 -0.0182457 1.0941854 2 Li 1.1927840 0.0000000 -0.0000000 0.0000000 1.0260585 0.0068620 0.0000000 0.0364915 1.0941854 3 Li 1.0677399 0.0721942 0.0059427 0.0721942 1.1511026 -0.0034310 0.0316026 -0.0182457 1.0941854 4 Li 1.0677399 0.0721942 0.0059427 0.0721942 1.1511026 -0.0034310 0.0316026 -0.0182457 1.0941854 5 Li 1.1927840 0.0000000 -0.0000000 0.0000000 1.0260585 0.0068620 0.0000000 0.0364915 1.0941854 6 Li 1.0677399 -0.0721942 -0.0059427 -0.0721942 1.1511026 -0.0034310 -0.0316026 -0.0182457 1.0941854 7 Cu 0.2189358 0.0018505 -0.0000000 -0.0018505 0.2189358 -0.0000000 0.0000000 0.0000000 0.9244228 8 Cu 0.2189358 -0.0018505 -0.0000000 0.0018505 0.2189358 -0.0000000 0.0000000 0.0000000 0.9244228 9 S -1.7735997 -0.0230178 -0.0000000 0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 10 S -1.7735997 -0.0230178 -0.0000000 0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 11 S -1.7735997 0.0230178 -0.0000000 -0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 12 S -1.7735997 0.0230178 -0.0000000 -0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 ---------------------------------------------------------------------------- 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: 9936/9936 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 715 Number of blocks in projector: 456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 105 Use standard eigh solver. Tree of FC basis block matrices: - (715, 704), data: False |-- (105, 102), data: True |-- (272, 270), data: True |-- (338, 332), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.022 Solver_block: 100 / 160 - Time: 0.808 Solver_block: 160 / 160 - Time: 0.526 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.363 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 9936/9936 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 715 Number of blocks in projector: 456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 105 Use standard eigh solver. Tree of FC basis block matrices: - (715, 704), data: False |-- (105, 102), data: True |-- (272, 270), data: True |-- (338, 332), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:26:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:26:44]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.274414944417687 1.890484349598081 5.099092479999994 b -3.274414944417681 1.890484349598081 5.099092479999994 c 0.000000000000003 -3.780968699196168 5.099092479999994 Atomic positions (fractional): 1 Li 0.25000000000000 0.97469036610772 0.52530963389228 6.941 2 Li 0.02530963389228 0.47469036610772 0.75000000000000 6.941 3 Li 0.47469036610772 0.75000000000000 0.02530963389228 6.941 4 Li 0.52530963389228 0.25000000000000 0.97469036610772 6.941 5 Li 0.97469036610772 0.52530963389229 0.25000000000000 6.941 6 Li 0.75000000000000 0.02530963389229 0.47469036610772 6.941 7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 9 S 0.36252917778051 0.36252917778051 0.36252917778051 32.065 10 S 0.63747082221949 0.63747082221949 0.63747082221949 32.065 11 S 0.13747082221949 0.13747082221949 0.13747082221949 32.065 12 S 0.86252917778051 0.86252917778051 0.86252917778051 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.097659777670737 0.000000000000000 0.000000000000000 b -6.548829888835368 11.342906097588500 0.000000000000000 c 0.000000000000000 0.000000000000000 15.297277439999998 Atomic positions (fractional): 1 Li 0.16666666666667 0.19567851638719 0.91666666666667 6.941 > 1 2 Li 0.66666666666667 0.19567851638719 0.91666666666667 6.941 > 1 3 Li 0.16666666666667 0.69567851638719 0.91666666666667 6.941 > 1 4 Li 0.66666666666667 0.69567851638719 0.91666666666667 6.941 > 1 5 Li 0.13765481694614 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.63765481694614 0.00000000000000 0.75000000000000 6.941 > 5 7 Li 0.13765481694614 0.50000000000000 0.75000000000000 6.941 > 5 8 Li 0.63765481694614 0.50000000000000 0.75000000000000 6.941 > 5 9 Li 0.36234518305386 0.36234518305386 0.75000000000000 6.941 > 9 10 Li 0.86234518305386 0.36234518305386 0.75000000000000 6.941 > 9 11 Li 0.36234518305386 0.86234518305386 0.75000000000000 6.941 > 9 12 Li 0.86234518305386 0.86234518305386 0.75000000000000 6.941 > 9 13 Li 0.30432148361281 0.47098815027947 0.91666666666667 6.941 > 13 14 Li 0.80432148361281 0.47098815027947 0.91666666666667 6.941 > 13 15 Li 0.30432148361281 0.97098815027948 0.91666666666667 6.941 > 13 16 Li 0.80432148361281 0.97098815027948 0.91666666666667 6.941 > 13 17 Li 0.02901184972053 0.33333333333333 0.91666666666667 6.941 > 17 18 Li 0.52901184972052 0.33333333333333 0.91666666666667 6.941 > 17 19 Li 0.02901184972053 0.83333333333333 0.91666666666667 6.941 > 17 20 Li 0.52901184972052 0.83333333333333 0.91666666666667 6.941 > 17 21 Li 0.00000000000000 0.13765481694614 0.75000000000000 6.941 > 21 22 Li 0.50000000000000 0.13765481694614 0.75000000000000 6.941 > 21 23 Li 0.00000000000000 0.63765481694614 0.75000000000000 6.941 > 21 24 Li 0.50000000000000 0.63765481694614 0.75000000000000 6.941 > 21 25 Li 0.00000000000000 0.36234518305386 0.25000000000000 6.941 > 1 26 Li 0.50000000000000 0.36234518305386 0.25000000000000 6.941 > 1 27 Li 0.00000000000000 0.86234518305386 0.25000000000000 6.941 > 1 28 Li 0.50000000000000 0.86234518305386 0.25000000000000 6.941 > 1 29 Li 0.47098815027947 0.16666666666667 0.08333333333333 6.941 > 5 30 Li 0.97098815027948 0.16666666666667 0.08333333333333 6.941 > 5 31 Li 0.47098815027947 0.66666666666667 0.08333333333333 6.941 > 5 32 Li 0.97098815027948 0.66666666666667 0.08333333333333 6.941 > 5 33 Li 0.19567851638719 0.02901184972053 0.08333333333333 6.941 > 9 34 Li 0.69567851638719 0.02901184972053 0.08333333333333 6.941 > 9 35 Li 0.19567851638719 0.52901184972052 0.08333333333333 6.941 > 9 36 Li 0.69567851638719 0.52901184972052 0.08333333333333 6.941 > 9 37 Li 0.13765481694614 0.13765481694614 0.25000000000000 6.941 > 13 38 Li 0.63765481694614 0.13765481694614 0.25000000000000 6.941 > 13 39 Li 0.13765481694614 0.63765481694614 0.25000000000000 6.941 > 13 40 Li 0.63765481694614 0.63765481694614 0.25000000000000 6.941 > 13 41 Li 0.36234518305386 0.00000000000000 0.25000000000000 6.941 > 17 42 Li 0.86234518305386 0.00000000000000 0.25000000000000 6.941 > 17 43 Li 0.36234518305386 0.50000000000000 0.25000000000000 6.941 > 17 44 Li 0.86234518305386 0.50000000000000 0.25000000000000 6.941 > 17 45 Li 0.33333333333333 0.30432148361281 0.08333333333333 6.941 > 21 46 Li 0.83333333333333 0.30432148361281 0.08333333333333 6.941 > 21 47 Li 0.33333333333333 0.80432148361281 0.08333333333333 6.941 > 21 48 Li 0.83333333333333 0.80432148361281 0.08333333333333 6.941 > 21 49 Li 0.33333333333333 0.02901184972053 0.58333333333333 6.941 > 1 50 Li 0.83333333333333 0.02901184972053 0.58333333333333 6.941 > 1 51 Li 0.33333333333333 0.52901184972052 0.58333333333333 6.941 > 1 52 Li 0.83333333333333 0.52901184972052 0.58333333333333 6.941 > 1 53 Li 0.30432148361281 0.33333333333333 0.41666666666667 6.941 > 5 54 Li 0.80432148361281 0.33333333333333 0.41666666666667 6.941 > 5 55 Li 0.30432148361281 0.83333333333333 0.41666666666667 6.941 > 5 56 Li 0.80432148361281 0.83333333333333 0.41666666666667 6.941 > 5 57 Li 0.02901184972053 0.19567851638719 0.41666666666667 6.941 > 9 58 Li 0.52901184972052 0.19567851638719 0.41666666666667 6.941 > 9 59 Li 0.02901184972053 0.69567851638719 0.41666666666667 6.941 > 9 60 Li 0.52901184972052 0.69567851638719 0.41666666666667 6.941 > 9 61 Li 0.47098815027947 0.30432148361281 0.58333333333333 6.941 > 13 62 Li 0.97098815027948 0.30432148361281 0.58333333333333 6.941 > 13 63 Li 0.47098815027947 0.80432148361281 0.58333333333333 6.941 > 13 64 Li 0.97098815027948 0.80432148361281 0.58333333333333 6.941 > 13 65 Li 0.19567851638719 0.16666666666667 0.58333333333333 6.941 > 17 66 Li 0.69567851638719 0.16666666666667 0.58333333333333 6.941 > 17 67 Li 0.19567851638719 0.66666666666667 0.58333333333333 6.941 > 17 68 Li 0.69567851638719 0.66666666666667 0.58333333333333 6.941 > 17 69 Li 0.16666666666667 0.47098815027947 0.41666666666667 6.941 > 21 70 Li 0.66666666666667 0.47098815027947 0.41666666666667 6.941 > 21 71 Li 0.16666666666667 0.97098815027948 0.41666666666667 6.941 > 21 72 Li 0.66666666666667 0.97098815027948 0.41666666666667 6.941 > 21 73 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 73 76 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.33333333333333 0.16666666666667 0.83333333333333 63.546 > 77 78 Cu 0.83333333333333 0.16666666666667 0.83333333333333 63.546 > 77 79 Cu 0.33333333333333 0.66666666666667 0.83333333333333 63.546 > 77 80 Cu 0.83333333333333 0.66666666666667 0.83333333333333 63.546 > 77 81 Cu 0.33333333333333 0.16666666666667 0.33333333333333 63.546 > 73 82 Cu 0.83333333333333 0.16666666666667 0.33333333333333 63.546 > 73 83 Cu 0.33333333333333 0.66666666666667 0.33333333333333 63.546 > 73 84 Cu 0.83333333333333 0.66666666666667 0.33333333333333 63.546 > 73 85 Cu 0.16666666666667 0.33333333333333 0.16666666666667 63.546 > 77 86 Cu 0.66666666666667 0.33333333333333 0.16666666666667 63.546 > 77 87 Cu 0.16666666666667 0.83333333333333 0.16666666666667 63.546 > 77 88 Cu 0.66666666666667 0.83333333333333 0.16666666666667 63.546 > 77 89 Cu 0.16666666666667 0.33333333333333 0.66666666666667 63.546 > 73 90 Cu 0.66666666666667 0.33333333333333 0.66666666666667 63.546 > 73 91 Cu 0.16666666666667 0.83333333333333 0.66666666666667 63.546 > 73 92 Cu 0.66666666666667 0.83333333333333 0.66666666666667 63.546 > 73 93 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 77 94 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 77 95 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 77 96 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 77 97 S 0.33333333333333 0.16666666666667 0.69586251111384 32.065 > 97 98 S 0.83333333333333 0.16666666666667 0.69586251111384 32.065 > 97 99 S 0.33333333333333 0.66666666666667 0.69586251111384 32.065 > 97 100 S 0.83333333333333 0.66666666666667 0.69586251111384 32.065 > 97 101 S 0.33333333333333 0.16666666666667 0.97080415555282 32.065 > 101 102 S 0.83333333333333 0.16666666666667 0.97080415555282 32.065 > 101 103 S 0.33333333333333 0.66666666666667 0.97080415555282 32.065 > 101 104 S 0.83333333333333 0.66666666666667 0.97080415555282 32.065 > 101 105 S 0.33333333333333 0.16666666666667 0.47080415555282 32.065 > 105 106 S 0.83333333333333 0.16666666666667 0.47080415555282 32.065 > 105 107 S 0.33333333333333 0.66666666666667 0.47080415555282 32.065 > 105 108 S 0.83333333333333 0.66666666666667 0.47080415555282 32.065 > 105 109 S 0.33333333333333 0.16666666666667 0.19586251111384 32.065 > 109 110 S 0.83333333333333 0.16666666666667 0.19586251111384 32.065 > 109 111 S 0.33333333333333 0.66666666666667 0.19586251111384 32.065 > 109 112 S 0.83333333333333 0.66666666666667 0.19586251111384 32.065 > 109 113 S 0.16666666666667 0.33333333333333 0.02919584444718 32.065 > 97 114 S 0.66666666666667 0.33333333333333 0.02919584444718 32.065 > 97 115 S 0.16666666666667 0.83333333333333 0.02919584444718 32.065 > 97 116 S 0.66666666666667 0.83333333333333 0.02919584444718 32.065 > 97 117 S 0.16666666666667 0.33333333333333 0.30413748888616 32.065 > 101 118 S 0.66666666666667 0.33333333333333 0.30413748888616 32.065 > 101 119 S 0.16666666666667 0.83333333333333 0.30413748888616 32.065 > 101 120 S 0.66666666666667 0.83333333333333 0.30413748888616 32.065 > 101 121 S 0.16666666666667 0.33333333333333 0.80413748888616 32.065 > 105 122 S 0.66666666666667 0.33333333333333 0.80413748888616 32.065 > 105 123 S 0.16666666666667 0.83333333333333 0.80413748888616 32.065 > 105 124 S 0.66666666666667 0.83333333333333 0.80413748888616 32.065 > 105 125 S 0.16666666666667 0.33333333333333 0.52919584444718 32.065 > 109 126 S 0.66666666666667 0.33333333333333 0.52919584444718 32.065 > 109 127 S 0.16666666666667 0.83333333333333 0.52919584444718 32.065 > 109 128 S 0.66666666666667 0.83333333333333 0.52919584444718 32.065 > 109 129 S 0.00000000000000 0.00000000000000 0.36252917778051 32.065 > 97 130 S 0.50000000000000 0.00000000000000 0.36252917778051 32.065 > 97 131 S 0.00000000000000 0.50000000000000 0.36252917778051 32.065 > 97 132 S 0.50000000000000 0.50000000000000 0.36252917778051 32.065 > 97 133 S 0.00000000000000 0.00000000000000 0.63747082221949 32.065 > 101 134 S 0.50000000000000 0.00000000000000 0.63747082221949 32.065 > 101 135 S 0.00000000000000 0.50000000000000 0.63747082221949 32.065 > 101 136 S 0.50000000000000 0.50000000000000 0.63747082221949 32.065 > 101 137 S 0.00000000000000 0.00000000000000 0.13747082221949 32.065 > 105 138 S 0.50000000000000 0.00000000000000 0.13747082221949 32.065 > 105 139 S 0.00000000000000 0.50000000000000 0.13747082221949 32.065 > 105 140 S 0.50000000000000 0.50000000000000 0.13747082221949 32.065 > 105 141 S 0.00000000000000 0.00000000000000 0.86252917778051 32.065 > 109 142 S 0.50000000000000 0.00000000000000 0.86252917778051 32.065 > 109 143 S 0.00000000000000 0.50000000000000 0.86252917778051 32.065 > 109 144 S 0.50000000000000 0.50000000000000 0.86252917778051 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9529358 0.0000000 0.0000000 0.0000000 4.9529358 0.0000000 0.0000000 0.0000000 6.1796671 -------------------------- Born effective charges -------------------------- 1 Li 1.0677399 -0.0721942 -0.0059427 -0.0721942 1.1511026 -0.0034310 -0.0316026 -0.0182457 1.0941854 2 Li 1.1927840 0.0000000 -0.0000000 0.0000000 1.0260585 0.0068620 0.0000000 0.0364915 1.0941854 3 Li 1.0677399 0.0721942 0.0059427 0.0721942 1.1511026 -0.0034310 0.0316026 -0.0182457 1.0941854 4 Li 1.0677399 0.0721942 0.0059427 0.0721942 1.1511026 -0.0034310 0.0316026 -0.0182457 1.0941854 5 Li 1.1927840 0.0000000 -0.0000000 0.0000000 1.0260585 0.0068620 0.0000000 0.0364915 1.0941854 6 Li 1.0677399 -0.0721942 -0.0059427 -0.0721942 1.1511026 -0.0034310 -0.0316026 -0.0182457 1.0941854 7 Cu 0.2189358 0.0018505 -0.0000000 -0.0018505 0.2189358 -0.0000000 0.0000000 0.0000000 0.9244228 8 Cu 0.2189358 -0.0018505 -0.0000000 0.0018505 0.2189358 -0.0000000 0.0000000 0.0000000 0.9244228 9 S -1.7735997 -0.0230178 -0.0000000 0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 10 S -1.7735997 -0.0230178 -0.0000000 0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 11 S -1.7735997 0.0230178 -0.0000000 -0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 12 S -1.7735997 0.0230178 -0.0000000 -0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:26:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:26:57]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.274414944417687 1.890484349598081 5.099092479999994 b -3.274414944417681 1.890484349598081 5.099092479999994 c 0.000000000000003 -3.780968699196168 5.099092479999994 Atomic positions (fractional): 1 Li 0.25000000000000 0.97469036610772 0.52530963389228 6.941 2 Li 0.02530963389228 0.47469036610772 0.75000000000000 6.941 3 Li 0.47469036610772 0.75000000000000 0.02530963389228 6.941 4 Li 0.52530963389228 0.25000000000000 0.97469036610772 6.941 5 Li 0.97469036610772 0.52530963389229 0.25000000000000 6.941 6 Li 0.75000000000000 0.02530963389229 0.47469036610772 6.941 7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 9 S 0.36252917778051 0.36252917778051 0.36252917778051 32.065 10 S 0.63747082221949 0.63747082221949 0.63747082221949 32.065 11 S 0.13747082221949 0.13747082221949 0.13747082221949 32.065 12 S 0.86252917778051 0.86252917778051 0.86252917778051 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.097659777670737 0.000000000000000 0.000000000000000 b -6.548829888835368 11.342906097588500 0.000000000000000 c 0.000000000000000 0.000000000000000 15.297277439999998 Atomic positions (fractional): 1 Li 0.16666666666667 0.19567851638719 0.91666666666667 6.941 > 1 2 Li 0.66666666666667 0.19567851638719 0.91666666666667 6.941 > 1 3 Li 0.16666666666667 0.69567851638719 0.91666666666667 6.941 > 1 4 Li 0.66666666666667 0.69567851638719 0.91666666666667 6.941 > 1 5 Li 0.13765481694614 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.63765481694614 0.00000000000000 0.75000000000000 6.941 > 5 7 Li 0.13765481694614 0.50000000000000 0.75000000000000 6.941 > 5 8 Li 0.63765481694614 0.50000000000000 0.75000000000000 6.941 > 5 9 Li 0.36234518305386 0.36234518305386 0.75000000000000 6.941 > 9 10 Li 0.86234518305386 0.36234518305386 0.75000000000000 6.941 > 9 11 Li 0.36234518305386 0.86234518305386 0.75000000000000 6.941 > 9 12 Li 0.86234518305386 0.86234518305386 0.75000000000000 6.941 > 9 13 Li 0.30432148361281 0.47098815027947 0.91666666666667 6.941 > 13 14 Li 0.80432148361281 0.47098815027947 0.91666666666667 6.941 > 13 15 Li 0.30432148361281 0.97098815027948 0.91666666666667 6.941 > 13 16 Li 0.80432148361281 0.97098815027948 0.91666666666667 6.941 > 13 17 Li 0.02901184972053 0.33333333333333 0.91666666666667 6.941 > 17 18 Li 0.52901184972052 0.33333333333333 0.91666666666667 6.941 > 17 19 Li 0.02901184972053 0.83333333333333 0.91666666666667 6.941 > 17 20 Li 0.52901184972052 0.83333333333333 0.91666666666667 6.941 > 17 21 Li 0.00000000000000 0.13765481694614 0.75000000000000 6.941 > 21 22 Li 0.50000000000000 0.13765481694614 0.75000000000000 6.941 > 21 23 Li 0.00000000000000 0.63765481694614 0.75000000000000 6.941 > 21 24 Li 0.50000000000000 0.63765481694614 0.75000000000000 6.941 > 21 25 Li 0.00000000000000 0.36234518305386 0.25000000000000 6.941 > 1 26 Li 0.50000000000000 0.36234518305386 0.25000000000000 6.941 > 1 27 Li 0.00000000000000 0.86234518305386 0.25000000000000 6.941 > 1 28 Li 0.50000000000000 0.86234518305386 0.25000000000000 6.941 > 1 29 Li 0.47098815027947 0.16666666666667 0.08333333333333 6.941 > 5 30 Li 0.97098815027948 0.16666666666667 0.08333333333333 6.941 > 5 31 Li 0.47098815027947 0.66666666666667 0.08333333333333 6.941 > 5 32 Li 0.97098815027948 0.66666666666667 0.08333333333333 6.941 > 5 33 Li 0.19567851638719 0.02901184972053 0.08333333333333 6.941 > 9 34 Li 0.69567851638719 0.02901184972053 0.08333333333333 6.941 > 9 35 Li 0.19567851638719 0.52901184972052 0.08333333333333 6.941 > 9 36 Li 0.69567851638719 0.52901184972052 0.08333333333333 6.941 > 9 37 Li 0.13765481694614 0.13765481694614 0.25000000000000 6.941 > 13 38 Li 0.63765481694614 0.13765481694614 0.25000000000000 6.941 > 13 39 Li 0.13765481694614 0.63765481694614 0.25000000000000 6.941 > 13 40 Li 0.63765481694614 0.63765481694614 0.25000000000000 6.941 > 13 41 Li 0.36234518305386 0.00000000000000 0.25000000000000 6.941 > 17 42 Li 0.86234518305386 0.00000000000000 0.25000000000000 6.941 > 17 43 Li 0.36234518305386 0.50000000000000 0.25000000000000 6.941 > 17 44 Li 0.86234518305386 0.50000000000000 0.25000000000000 6.941 > 17 45 Li 0.33333333333333 0.30432148361281 0.08333333333333 6.941 > 21 46 Li 0.83333333333333 0.30432148361281 0.08333333333333 6.941 > 21 47 Li 0.33333333333333 0.80432148361281 0.08333333333333 6.941 > 21 48 Li 0.83333333333333 0.80432148361281 0.08333333333333 6.941 > 21 49 Li 0.33333333333333 0.02901184972053 0.58333333333333 6.941 > 1 50 Li 0.83333333333333 0.02901184972053 0.58333333333333 6.941 > 1 51 Li 0.33333333333333 0.52901184972052 0.58333333333333 6.941 > 1 52 Li 0.83333333333333 0.52901184972052 0.58333333333333 6.941 > 1 53 Li 0.30432148361281 0.33333333333333 0.41666666666667 6.941 > 5 54 Li 0.80432148361281 0.33333333333333 0.41666666666667 6.941 > 5 55 Li 0.30432148361281 0.83333333333333 0.41666666666667 6.941 > 5 56 Li 0.80432148361281 0.83333333333333 0.41666666666667 6.941 > 5 57 Li 0.02901184972053 0.19567851638719 0.41666666666667 6.941 > 9 58 Li 0.52901184972052 0.19567851638719 0.41666666666667 6.941 > 9 59 Li 0.02901184972053 0.69567851638719 0.41666666666667 6.941 > 9 60 Li 0.52901184972052 0.69567851638719 0.41666666666667 6.941 > 9 61 Li 0.47098815027947 0.30432148361281 0.58333333333333 6.941 > 13 62 Li 0.97098815027948 0.30432148361281 0.58333333333333 6.941 > 13 63 Li 0.47098815027947 0.80432148361281 0.58333333333333 6.941 > 13 64 Li 0.97098815027948 0.80432148361281 0.58333333333333 6.941 > 13 65 Li 0.19567851638719 0.16666666666667 0.58333333333333 6.941 > 17 66 Li 0.69567851638719 0.16666666666667 0.58333333333333 6.941 > 17 67 Li 0.19567851638719 0.66666666666667 0.58333333333333 6.941 > 17 68 Li 0.69567851638719 0.66666666666667 0.58333333333333 6.941 > 17 69 Li 0.16666666666667 0.47098815027947 0.41666666666667 6.941 > 21 70 Li 0.66666666666667 0.47098815027947 0.41666666666667 6.941 > 21 71 Li 0.16666666666667 0.97098815027948 0.41666666666667 6.941 > 21 72 Li 0.66666666666667 0.97098815027948 0.41666666666667 6.941 > 21 73 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 73 76 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.33333333333333 0.16666666666667 0.83333333333333 63.546 > 77 78 Cu 0.83333333333333 0.16666666666667 0.83333333333333 63.546 > 77 79 Cu 0.33333333333333 0.66666666666667 0.83333333333333 63.546 > 77 80 Cu 0.83333333333333 0.66666666666667 0.83333333333333 63.546 > 77 81 Cu 0.33333333333333 0.16666666666667 0.33333333333333 63.546 > 73 82 Cu 0.83333333333333 0.16666666666667 0.33333333333333 63.546 > 73 83 Cu 0.33333333333333 0.66666666666667 0.33333333333333 63.546 > 73 84 Cu 0.83333333333333 0.66666666666667 0.33333333333333 63.546 > 73 85 Cu 0.16666666666667 0.33333333333333 0.16666666666667 63.546 > 77 86 Cu 0.66666666666667 0.33333333333333 0.16666666666667 63.546 > 77 87 Cu 0.16666666666667 0.83333333333333 0.16666666666667 63.546 > 77 88 Cu 0.66666666666667 0.83333333333333 0.16666666666667 63.546 > 77 89 Cu 0.16666666666667 0.33333333333333 0.66666666666667 63.546 > 73 90 Cu 0.66666666666667 0.33333333333333 0.66666666666667 63.546 > 73 91 Cu 0.16666666666667 0.83333333333333 0.66666666666667 63.546 > 73 92 Cu 0.66666666666667 0.83333333333333 0.66666666666667 63.546 > 73 93 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 77 94 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 77 95 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 77 96 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 77 97 S 0.33333333333333 0.16666666666667 0.69586251111384 32.065 > 97 98 S 0.83333333333333 0.16666666666667 0.69586251111384 32.065 > 97 99 S 0.33333333333333 0.66666666666667 0.69586251111384 32.065 > 97 100 S 0.83333333333333 0.66666666666667 0.69586251111384 32.065 > 97 101 S 0.33333333333333 0.16666666666667 0.97080415555282 32.065 > 101 102 S 0.83333333333333 0.16666666666667 0.97080415555282 32.065 > 101 103 S 0.33333333333333 0.66666666666667 0.97080415555282 32.065 > 101 104 S 0.83333333333333 0.66666666666667 0.97080415555282 32.065 > 101 105 S 0.33333333333333 0.16666666666667 0.47080415555282 32.065 > 105 106 S 0.83333333333333 0.16666666666667 0.47080415555282 32.065 > 105 107 S 0.33333333333333 0.66666666666667 0.47080415555282 32.065 > 105 108 S 0.83333333333333 0.66666666666667 0.47080415555282 32.065 > 105 109 S 0.33333333333333 0.16666666666667 0.19586251111384 32.065 > 109 110 S 0.83333333333333 0.16666666666667 0.19586251111384 32.065 > 109 111 S 0.33333333333333 0.66666666666667 0.19586251111384 32.065 > 109 112 S 0.83333333333333 0.66666666666667 0.19586251111384 32.065 > 109 113 S 0.16666666666667 0.33333333333333 0.02919584444718 32.065 > 97 114 S 0.66666666666667 0.33333333333333 0.02919584444718 32.065 > 97 115 S 0.16666666666667 0.83333333333333 0.02919584444718 32.065 > 97 116 S 0.66666666666667 0.83333333333333 0.02919584444718 32.065 > 97 117 S 0.16666666666667 0.33333333333333 0.30413748888616 32.065 > 101 118 S 0.66666666666667 0.33333333333333 0.30413748888616 32.065 > 101 119 S 0.16666666666667 0.83333333333333 0.30413748888616 32.065 > 101 120 S 0.66666666666667 0.83333333333333 0.30413748888616 32.065 > 101 121 S 0.16666666666667 0.33333333333333 0.80413748888616 32.065 > 105 122 S 0.66666666666667 0.33333333333333 0.80413748888616 32.065 > 105 123 S 0.16666666666667 0.83333333333333 0.80413748888616 32.065 > 105 124 S 0.66666666666667 0.83333333333333 0.80413748888616 32.065 > 105 125 S 0.16666666666667 0.33333333333333 0.52919584444718 32.065 > 109 126 S 0.66666666666667 0.33333333333333 0.52919584444718 32.065 > 109 127 S 0.16666666666667 0.83333333333333 0.52919584444718 32.065 > 109 128 S 0.66666666666667 0.83333333333333 0.52919584444718 32.065 > 109 129 S 0.00000000000000 0.00000000000000 0.36252917778051 32.065 > 97 130 S 0.50000000000000 0.00000000000000 0.36252917778051 32.065 > 97 131 S 0.00000000000000 0.50000000000000 0.36252917778051 32.065 > 97 132 S 0.50000000000000 0.50000000000000 0.36252917778051 32.065 > 97 133 S 0.00000000000000 0.00000000000000 0.63747082221949 32.065 > 101 134 S 0.50000000000000 0.00000000000000 0.63747082221949 32.065 > 101 135 S 0.00000000000000 0.50000000000000 0.63747082221949 32.065 > 101 136 S 0.50000000000000 0.50000000000000 0.63747082221949 32.065 > 101 137 S 0.00000000000000 0.00000000000000 0.13747082221949 32.065 > 105 138 S 0.50000000000000 0.00000000000000 0.13747082221949 32.065 > 105 139 S 0.00000000000000 0.50000000000000 0.13747082221949 32.065 > 105 140 S 0.50000000000000 0.50000000000000 0.13747082221949 32.065 > 105 141 S 0.00000000000000 0.00000000000000 0.86252917778051 32.065 > 109 142 S 0.50000000000000 0.00000000000000 0.86252917778051 32.065 > 109 143 S 0.00000000000000 0.50000000000000 0.86252917778051 32.065 > 109 144 S 0.50000000000000 0.50000000000000 0.86252917778051 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9529358 0.0000000 0.0000000 0.0000000 4.9529358 0.0000000 0.0000000 0.0000000 6.1796671 -------------------------- Born effective charges -------------------------- 1 Li 1.0677399 -0.0721942 -0.0059427 -0.0721942 1.1511026 -0.0034310 -0.0316026 -0.0182457 1.0941854 2 Li 1.1927840 0.0000000 -0.0000000 0.0000000 1.0260585 0.0068620 0.0000000 0.0364915 1.0941854 3 Li 1.0677399 0.0721942 0.0059427 0.0721942 1.1511026 -0.0034310 0.0316026 -0.0182457 1.0941854 4 Li 1.0677399 0.0721942 0.0059427 0.0721942 1.1511026 -0.0034310 0.0316026 -0.0182457 1.0941854 5 Li 1.1927840 0.0000000 -0.0000000 0.0000000 1.0260585 0.0068620 0.0000000 0.0364915 1.0941854 6 Li 1.0677399 -0.0721942 -0.0059427 -0.0721942 1.1511026 -0.0034310 -0.0316026 -0.0182457 1.0941854 7 Cu 0.2189358 0.0018505 -0.0000000 -0.0018505 0.2189358 -0.0000000 0.0000000 0.0000000 0.9244228 8 Cu 0.2189358 -0.0018505 -0.0000000 0.0018505 0.2189358 -0.0000000 0.0000000 0.0000000 0.9244228 9 S -1.7735997 -0.0230178 -0.0000000 0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 10 S -1.7735997 -0.0230178 -0.0000000 0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 11 S -1.7735997 0.0230178 -0.0000000 -0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 12 S -1.7735997 0.0230178 -0.0000000 -0.0230178 -1.7735997 -0.0000000 0.0000000 0.0000000 -2.1034896 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.72, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 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 2.122 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.746 ( 0.000 0.000 0.000) 0.000 8.748 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 9.120 ( 0.000 0.000 0.000) 0.000 9.120 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.753 ( 0.000 0.000 0.000) 0.000 9.753 ( 0.000 0.000 0.000) 0.000 9.958 ( 0.000 0.000 0.000) 0.000 9.958 ( 0.000 0.000 0.000) 0.000 10.336 ( 0.000 0.000 0.000) 0.000 10.839 ( 0.000 0.000 0.000) 0.000 11.316 ( 0.000 0.000 0.000) 0.000 11.655 ( 0.000 0.000 0.000) 0.000 13.072 ( 0.000 0.000 0.000) 0.000 13.477 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 18.115 10.459 5.462) 21.619 0.627 ( 19.440 11.224 24.162) 32.980 1.018 ( 32.430 18.724 32.676) 49.699 2.103 ( -2.391 -1.381 3.089) 4.143 2.148 ( 0.592 0.342 -1.136) 1.325 3.665 ( 2.125 1.227 -0.061) 2.455 3.768 ( 4.253 2.455 -8.878) 10.146 3.944 ( -3.424 -1.977 -7.200) 8.214 4.716 ( -7.082 -4.089 0.794) 8.216 4.789 ( -3.202 -1.849 1.939) 4.176 5.113 ( -8.895 -5.136 -7.575) 12.762 5.217 ( -10.063 -5.810 4.392) 12.422 5.575 ( 3.061 1.767 -12.547) 13.035 5.689 ( 1.015 0.586 9.854) 9.924 7.130 ( -1.669 -0.963 8.048) 8.276 7.296 ( -0.921 -0.532 -2.500) 2.717 7.485 ( 4.217 2.435 9.199) 10.408 8.474 ( -0.273 -0.157 -1.222) 1.262 8.491 ( 0.019 0.011 2.491) 2.492 8.689 ( -3.810 -2.200 -2.851) 5.242 8.730 ( 1.439 0.831 -10.802) 10.929 8.812 ( -5.254 -3.033 0.666) 6.103 8.899 ( -0.092 -0.053 1.728) 1.732 9.188 ( 4.460 2.575 -0.153) 5.152 9.407 ( -1.356 -0.783 17.769) 17.838 9.699 ( -3.066 -1.770 -3.551) 5.014 9.762 ( 1.855 1.071 -4.156) 4.675 9.815 ( -0.512 -0.295 8.594) 8.615 9.880 ( -4.488 -2.591 -1.790) 5.483 10.520 ( 13.123 7.577 -1.016) 15.187 10.834 ( 0.903 0.521 -3.762) 3.904 11.353 ( -0.739 -0.427 12.359) 12.389 11.515 ( 3.755 2.168 -39.359) 39.597 12.008 ( 23.546 13.594 -52.035) 58.710 13.421 ( -18.849 -10.883 56.874) 60.896 13.471 ( 0.154 0.089 -2.268) 2.275 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 16.181 9.342 4.640) 19.252 1.217 ( 17.755 10.251 21.449) 29.670 1.858 ( 17.941 10.358 26.761) 33.843 2.079 ( -2.300 -1.328 6.830) 7.329 2.187 ( 5.395 3.115 3.782) 7.288 3.723 ( -0.262 -0.151 -6.596) 6.603 3.772 ( -1.657 -0.957 -6.881) 7.142 3.821 ( 7.338 4.236 -13.304) 15.773 4.548 ( -7.646 -4.414 4.250) 9.798 4.585 ( -10.595 -6.117 -9.839) 15.700 4.972 ( -13.843 -7.993 4.496) 16.605 5.012 ( -1.300 -0.751 8.542) 8.673 5.527 ( 2.473 1.428 -17.772) 18.000 5.701 ( -5.758 -3.325 8.259) 10.603 7.145 ( -0.067 -0.038 0.993) 0.996 7.245 ( -1.397 -0.806 -3.803) 4.131 7.694 ( 6.773 3.910 11.686) 14.061 8.438 ( -1.956 -1.129 -3.346) 4.037 8.516 ( 0.773 0.446 2.285) 2.454 8.575 ( -2.415 -1.394 -5.033) 5.754 8.712 ( 4.023 2.323 -11.317) 12.234 8.720 ( -3.568 -2.060 2.921) 5.051 8.908 ( -0.435 -0.251 2.691) 2.737 9.276 ( 2.849 1.645 0.397) 3.314 9.436 ( -6.102 -3.523 12.928) 14.723 9.586 ( -4.441 -2.564 -3.944) 6.469 9.743 ( -0.274 -0.158 -5.082) 5.092 9.755 ( -3.936 -2.273 -5.858) 7.415 9.980 ( 5.485 3.166 18.743) 19.784 10.795 ( 7.392 4.268 4.357) 9.583 10.836 ( 5.240 3.025 -11.903) 13.352 11.319 ( 2.285 1.319 -31.898) 32.007 11.470 ( 1.017 0.587 20.289) 20.323 12.138 ( 9.973 5.758 -17.954) 21.329 13.404 ( -9.247 -5.339 26.215) 28.306 13.452 ( 0.429 0.248 -4.472) 4.500 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 14.443 8.339 3.876) 17.122 1.712 ( 13.146 7.590 13.805) 20.519 2.036 ( -2.141 -1.236 5.287) 5.837 2.112 ( -0.133 -0.077 9.468) 9.470 2.578 ( 10.403 6.006 22.952) 25.906 3.460 ( -8.410 -4.856 -16.848) 19.446 3.870 ( 5.641 3.257 -15.914) 17.195 3.882 ( 7.530 4.347 -1.701) 8.860 4.280 ( -8.384 -4.841 -11.533) 15.058 4.531 ( 2.233 1.289 8.270) 8.663 4.689 ( -11.741 -6.779 4.387) 14.250 5.088 ( -0.397 -0.229 15.242) 15.249 5.436 ( 1.684 0.972 -19.716) 19.812 5.556 ( -11.176 -6.453 5.019) 13.847 7.142 ( -0.026 -0.015 -1.093) 1.093 7.186 ( -1.363 -0.787 -3.099) 3.476 7.930 ( 6.402 3.696 10.584) 12.910 8.342 ( -3.136 -1.811 -4.799) 6.012 8.534 ( 1.679 0.969 -5.188) 5.539 8.566 ( 2.629 1.518 0.224) 3.044 8.691 ( -1.234 -0.712 3.303) 3.597 8.729 ( 1.536 0.887 -2.600) 3.147 8.921 ( -0.041 -0.024 3.226) 3.226 9.311 ( -0.866 -0.500 1.515) 1.815 9.361 ( -5.728 -3.307 6.553) 9.311 9.433 ( -5.688 -3.284 -6.039) 8.922 9.639 ( -1.745 -1.008 -6.208) 6.527 9.688 ( -1.566 -0.904 -3.659) 4.081 10.271 ( 6.473 3.737 20.964) 22.257 10.824 ( 1.192 0.688 -6.858) 6.995 10.944 ( 2.626 1.516 1.117) 3.232 11.166 ( 2.427 1.401 -24.806) 24.964 11.695 ( 5.025 2.901 20.335) 21.147 12.185 ( 3.812 2.201 -12.552) 13.302 13.389 ( -5.528 -3.192 15.755) 16.999 13.427 ( 0.908 0.524 -6.521) 6.605 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 12.273 7.086 2.748) 14.436 1.831 ( -6.116 -3.531 -0.996) 7.133 2.128 ( 5.078 2.932 5.876) 8.301 2.180 ( -0.294 -0.170 6.548) 6.557 2.877 ( 4.672 2.698 18.963) 19.716 3.146 ( -7.447 -4.300 -18.363) 20.277 3.884 ( 2.933 1.694 -2.390) 4.146 3.978 ( -0.735 -0.425 -9.069) 9.109 4.143 ( 5.996 3.462 -1.919) 7.185 4.367 ( -12.706 -7.336 2.869) 14.950 4.882 ( 16.095 9.292 4.287) 19.073 5.197 ( -2.090 -1.207 19.331) 19.481 5.275 ( -14.152 -8.170 -0.299) 16.344 5.323 ( 1.046 0.604 -19.523) 19.560 7.135 ( 0.209 0.120 -0.895) 0.927 7.146 ( -0.831 -0.480 -0.937) 1.341 8.118 ( 4.345 2.509 7.243) 8.811 8.240 ( -2.915 -1.683 -4.998) 6.026 8.562 ( 3.187 1.840 -2.935) 4.707 8.603 ( 0.868 0.501 -3.607) 3.744 8.702 ( 1.202 0.694 -0.773) 1.589 8.727 ( -3.687 -2.129 8.454) 9.465 8.992 ( 5.578 3.220 2.094) 6.773 9.187 ( -8.596 -4.963 -2.951) 10.355 9.310 ( -1.552 -0.896 3.177) 3.648 9.328 ( -0.660 -0.381 -3.413) 3.498 9.599 ( 0.860 0.497 -2.414) 2.610 9.629 ( -1.845 -1.065 -1.239) 2.465 10.548 ( 4.588 2.649 19.564) 20.269 10.746 ( -1.100 -0.635 -16.069) 16.119 10.995 ( -1.909 -1.102 13.427) 13.607 11.064 ( 2.526 1.458 -19.275) 19.495 11.947 ( 4.610 2.662 16.631) 17.462 12.123 ( -1.005 -0.580 -13.509) 13.559 13.386 ( -3.219 -1.858 10.993) 11.605 13.402 ( 1.751 1.011 -8.474) 8.711 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 18.595 21.893) 28.724 0.797 ( 0.000 30.838 10.337) 32.524 1.272 ( 0.000 17.983 59.808) 62.453 2.076 ( -0.000 -5.061 0.660) 5.104 2.190 ( 0.000 2.712 3.257) 4.238 3.596 ( -0.000 0.030 -6.303) 6.303 3.764 ( -0.000 9.112 -6.140) 10.988 3.870 ( -0.000 -3.458 -13.565) 13.998 4.763 ( -0.000 -8.440 1.391) 8.554 4.778 ( 0.000 -4.159 2.357) 4.780 5.050 ( -0.000 -8.968 -6.883) 11.305 5.213 ( -0.000 -8.953 -3.018) 9.448 5.440 ( -0.000 -6.320 -9.500) 11.410 5.808 ( 0.000 7.532 7.900) 10.916 7.197 ( 0.000 -4.083 4.633) 6.175 7.399 ( 0.000 3.159 6.712) 7.418 7.456 ( 0.000 -1.887 8.081) 8.298 8.465 ( -0.000 -1.866 -0.128) 1.870 8.518 ( 0.000 1.556 2.741) 3.152 8.617 ( -0.000 -3.830 -11.387) 12.014 8.656 ( -0.000 -5.038 -4.739) 6.917 8.847 ( 0.000 -3.561 2.959) 4.630 8.894 ( -0.000 -0.531 -0.135) 0.548 9.174 ( -0.000 3.531 -1.246) 3.744 9.534 ( 0.000 0.849 12.840) 12.868 9.652 ( -0.000 -3.346 -5.553) 6.483 9.759 ( 0.000 -2.481 1.919) 3.136 9.885 ( -0.000 -2.273 -1.288) 2.613 9.919 ( 0.000 2.001 12.600) 12.758 10.503 ( -0.000 15.174 -4.069) 15.710 10.818 ( -0.000 1.404 -0.942) 1.691 11.068 ( -0.000 30.596 -65.937) 72.690 11.471 ( 0.000 -0.666 19.537) 19.548 11.820 ( -0.000 15.820 -8.274) 17.852 13.446 ( -0.000 0.148 -4.354) 4.356 13.741 ( 0.000 -25.842 32.246) 41.323 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -1.637 18.076 15.517) 23.879 1.295 ( 10.784 20.362 16.333) 28.243 1.960 ( 7.782 7.249 35.357) 36.922 2.059 ( 6.095 -1.797 12.904) 14.384 2.250 ( 0.204 5.558 7.810) 9.588 3.581 ( 4.554 -0.771 -10.048) 11.058 3.685 ( -3.311 -4.134 -17.448) 18.234 3.820 ( 0.148 11.077 -6.172) 12.681 4.563 ( -6.369 -11.540 -10.499) 16.851 4.672 ( -7.309 -5.046 3.097) 9.406 5.008 ( 0.504 -8.549 6.758) 10.909 5.055 ( -2.022 -9.875 1.623) 10.210 5.318 ( 3.296 -5.241 -16.149) 17.295 5.876 ( -5.994 4.715 6.425) 9.972 7.175 ( -0.952 -0.998 -0.221) 1.397 7.328 ( -8.517 2.543 5.220) 10.308 7.673 ( 9.125 2.241 10.668) 14.216 8.431 ( -0.688 -2.274 -1.960) 3.080 8.505 ( -0.437 -0.092 -7.215) 7.229 8.564 ( -1.053 -3.367 -4.955) 6.082 8.590 ( 2.713 0.981 -0.204) 2.892 8.755 ( -3.730 -2.326 0.956) 4.498 8.938 ( 1.108 -0.054 2.717) 2.935 9.226 ( 4.104 1.272 -2.264) 4.856 9.561 ( -2.222 -4.296 -3.236) 5.819 9.591 ( -1.217 -2.943 5.992) 6.786 9.707 ( -2.316 -2.870 -2.207) 4.298 9.800 ( -6.782 1.419 -1.540) 7.097 10.093 ( 3.051 4.738 19.098) 19.912 10.659 ( 6.490 11.160 -12.854) 18.218 10.864 ( 0.563 3.590 7.544) 8.374 10.983 ( 8.283 10.120 -41.832) 43.829 11.622 ( 0.091 0.340 22.470) 22.472 11.963 ( 6.735 9.759 -9.247) 15.037 13.411 ( 0.159 0.245 -6.187) 6.194 13.646 ( -7.542 -13.549 20.705) 25.868 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.482 11.968 11.785) 17.384 1.735 ( 8.265 11.803 10.886) 18.059 1.997 ( 2.593 -7.079 5.611) 9.398 2.263 ( -2.526 4.600 10.158) 11.434 2.676 ( 9.121 7.445 32.801) 34.850 3.399 ( -6.085 -4.891 -20.725) 22.147 3.626 ( 8.377 0.304 -10.293) 13.274 3.892 ( 0.863 10.255 -6.673) 12.266 4.259 ( -6.324 -7.608 -12.639) 16.051 4.594 ( -1.564 -0.216 6.719) 6.902 4.782 ( -7.745 -14.126 1.772) 16.207 5.138 ( 4.247 -3.701 11.118) 12.464 5.214 ( 4.287 -4.064 -16.314) 17.350 5.785 ( -12.933 1.743 4.316) 13.746 7.147 ( -0.429 -0.108 -2.587) 2.625 7.262 ( -6.820 2.842 5.152) 9.008 7.921 ( 7.553 2.930 10.155) 12.990 8.352 ( -3.541 -2.134 -3.468) 5.396 8.454 ( 1.922 -0.864 -7.631) 7.916 8.521 ( 1.752 0.662 -5.071) 5.406 8.643 ( 1.970 -2.558 5.515) 6.391 8.743 ( 1.826 2.057 0.099) 2.753 8.955 ( -0.717 -0.669 2.022) 2.247 9.286 ( 3.565 -0.890 -0.778) 3.756 9.447 ( -3.846 -3.447 -3.322) 6.140 9.524 ( -7.924 -3.393 6.166) 10.598 9.617 ( -2.188 -1.930 -4.890) 5.694 9.685 ( -4.646 1.697 -4.266) 6.532 10.364 ( 5.523 4.452 20.563) 21.752 10.703 ( 3.451 4.695 -17.321) 18.275 10.921 ( 6.396 5.009 -27.812) 28.974 11.001 ( 0.935 2.358 12.750) 13.000 11.813 ( 2.170 2.627 20.665) 20.944 12.060 ( 4.327 4.293 -9.866) 11.597 13.368 ( 0.427 0.389 -7.668) 7.689 13.553 ( -6.137 -7.186 13.885) 16.796 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 7.894 6.791 8.808) 13.639 1.827 ( -0.972 -7.612 -0.607) 7.697 2.131 ( 4.250 4.699 6.390) 8.998 2.315 ( -5.023 4.225 6.838) 9.478 2.978 ( 2.115 2.650 17.160) 17.492 3.088 ( -7.084 -3.893 -20.137) 21.699 3.763 ( 10.627 0.932 0.350) 10.674 3.916 ( 0.616 0.172 -6.333) 6.365 4.095 ( 0.272 1.685 -4.259) 4.589 4.468 ( -8.810 -13.065 1.180) 15.802 4.800 ( 9.193 9.389 1.910) 13.278 5.115 ( 4.735 -2.550 -17.173) 17.995 5.286 ( 3.137 -3.520 16.915) 17.560 5.538 ( -19.196 -0.810 1.555) 19.275 7.127 ( 0.353 0.328 -2.325) 2.375 7.228 ( -5.482 3.222 6.175) 8.864 8.118 ( 4.883 2.266 7.366) 9.123 8.245 ( -3.552 -1.888 -4.088) 5.736 8.446 ( 4.554 0.011 -7.927) 9.142 8.540 ( 3.032 0.680 -3.804) 4.911 8.686 ( 1.251 -2.411 4.488) 5.246 8.810 ( 0.023 0.265 2.277) 2.293 8.953 ( 2.916 0.251 0.693) 3.008 9.289 ( -7.531 -3.471 1.868) 8.500 9.314 ( -1.830 0.332 -5.642) 5.941 9.398 ( -5.621 -1.172 5.617) 8.033 9.556 ( 0.899 -0.183 -4.099) 4.200 9.628 ( -1.151 -0.242 -1.099) 1.610 10.630 ( 0.731 0.774 -15.404) 15.440 10.640 ( 4.375 3.814 15.242) 16.310 10.884 ( 4.438 3.284 -18.816) 19.609 11.113 ( -0.560 -0.489 15.206) 15.224 12.012 ( 2.811 1.511 2.548) 4.084 12.060 ( 0.184 2.530 2.316) 3.435 13.324 ( 0.859 0.524 -8.805) 8.862 13.500 ( -4.030 -3.668 9.677) 11.106 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -6.669 -11.203 -2.299) 13.239 1.744 ( 7.638 2.003 6.170) 10.021 2.173 ( -4.208 1.733 -7.140) 8.467 2.236 ( -9.207 2.674 -2.031) 9.800 2.808 ( -5.601 -2.665 -17.111) 18.200 3.183 ( 6.411 4.234 12.574) 14.736 3.887 ( 2.890 -1.659 2.673) 4.272 3.989 ( 6.621 0.321 11.501) 13.275 4.197 ( 9.100 3.789 -2.525) 10.176 4.216 ( -7.114 -7.925 -0.823) 10.681 4.967 ( 7.207 -0.937 -18.061) 19.469 5.146 ( -22.045 -2.679 -0.635) 22.217 5.175 ( 7.248 8.241 -2.029) 11.161 5.431 ( 2.552 -1.963 17.238) 17.536 7.134 ( 1.070 0.652 -0.624) 1.400 7.229 ( -4.329 3.680 7.822) 9.667 8.112 ( -4.356 -3.026 -7.618) 9.282 8.248 ( 2.707 1.626 5.735) 6.547 8.487 ( 6.206 -1.599 -6.035) 8.803 8.578 ( 2.555 0.447 -0.480) 2.638 8.676 ( -2.029 -1.144 -3.620) 4.305 8.768 ( -1.675 -2.170 3.896) 4.764 9.076 ( -8.792 -1.784 -1.735) 9.137 9.106 ( 7.163 3.771 1.251) 8.191 9.284 ( 0.234 -0.963 -1.483) 1.784 9.393 ( -2.143 2.597 6.479) 7.301 9.578 ( 3.797 -0.100 -1.873) 4.235 9.624 ( -0.050 0.208 3.335) 3.342 10.457 ( -3.614 -1.914 -19.303) 19.732 10.824 ( 0.998 4.364 -2.583) 5.169 10.896 ( 4.707 0.128 6.012) 7.637 11.208 ( -0.568 -1.027 16.347) 16.389 11.895 ( -4.746 -1.628 -14.077) 14.945 12.209 ( 1.381 1.962 12.587) 12.813 13.280 ( 1.447 0.592 -10.043) 10.164 13.481 ( -2.372 -1.632 6.964) 7.536 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -10.953 -10.310 -3.756) 15.504 1.865 ( -6.056 0.607 1.700) 6.319 1.918 ( -6.976 -3.665 -8.870) 11.864 2.120 ( -3.511 3.773 -9.700) 10.984 2.561 ( -8.418 -3.688 -13.726) 16.519 3.451 ( 9.610 3.994 10.608) 14.860 3.913 ( -4.556 -7.592 6.875) 11.210 4.071 ( 0.370 2.734 8.275) 8.723 4.251 ( 8.026 2.437 9.580) 12.733 4.417 ( 13.450 3.326 -3.455) 14.279 4.691 ( -19.840 -2.692 -6.608) 21.084 4.915 ( 4.785 -2.560 -15.148) 16.091 5.392 ( 8.803 2.878 -0.118) 9.262 5.581 ( 2.057 2.664 11.240) 11.734 7.159 ( 0.748 0.550 0.805) 1.229 7.265 ( -3.332 3.993 9.146) 10.521 7.917 ( -6.053 -4.364 -11.300) 13.542 8.345 ( 2.675 1.340 5.230) 6.025 8.521 ( 4.586 -2.617 -3.542) 6.358 8.583 ( -2.240 -1.557 -4.468) 5.235 8.602 ( 0.089 -3.452 4.275) 5.496 8.799 ( 0.587 5.497 -0.619) 5.563 8.933 ( -4.155 -2.104 0.313) 4.668 9.250 ( 5.409 1.103 -1.898) 5.837 9.290 ( 1.992 0.733 -1.778) 2.769 9.464 ( 0.529 4.865 6.325) 7.997 9.641 ( 4.051 -0.171 1.139) 4.212 9.679 ( 1.698 0.684 5.408) 5.709 10.206 ( -6.230 -3.073 -18.404) 19.672 10.815 ( 0.558 2.419 -7.354) 7.762 11.035 ( 0.271 -0.391 15.008) 15.015 11.320 ( 0.807 -0.523 16.467) 16.495 11.646 ( -8.507 -2.448 -16.722) 18.921 12.304 ( -1.082 0.113 10.449) 10.506 13.235 ( 1.972 0.518 -12.300) 12.468 13.482 ( -1.393 -0.623 4.694) 4.936 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -14.222 -7.306 -4.422) 16.589 1.474 ( -24.660 1.760 -6.074) 25.458 1.909 ( -4.717 -3.195 -3.109) 6.490 1.988 ( -3.840 -2.229 -10.102) 11.034 2.271 ( -9.589 -1.438 -4.265) 10.593 3.713 ( 8.994 2.372 6.594) 11.401 3.782 ( -4.682 -4.048 1.134) 6.292 4.106 ( -14.920 0.911 11.723) 18.997 4.415 ( 6.419 1.038 -5.230) 8.345 4.516 ( 10.138 3.369 6.157) 12.330 4.708 ( 16.018 1.403 -4.579) 16.718 4.889 ( 5.245 -1.330 -7.567) 9.303 5.530 ( 6.137 -1.743 2.524) 6.860 5.693 ( 0.722 4.089 2.689) 4.947 7.171 ( -0.838 0.303 0.977) 1.322 7.317 ( -2.627 3.425 8.067) 9.149 7.678 ( -6.539 -4.386 -11.071) 13.586 8.436 ( 2.396 0.371 3.815) 4.520 8.516 ( -1.216 0.349 -3.125) 3.371 8.557 ( 3.725 -1.089 -1.097) 4.034 8.615 ( 2.858 -2.385 3.296) 4.972 8.839 ( -2.061 1.853 3.706) 4.628 8.887 ( 0.245 -0.412 -1.461) 1.537 9.293 ( 0.165 -0.054 -0.336) 0.378 9.323 ( 2.758 2.025 -5.214) 6.236 9.577 ( 2.680 3.979 4.340) 6.470 9.719 ( 3.629 -0.894 2.560) 4.530 9.739 ( 1.925 -1.554 0.434) 2.512 9.962 ( -5.774 -0.373 -10.697) 12.162 10.793 ( -0.720 0.941 -3.555) 3.747 11.083 ( -9.078 -1.726 17.105) 19.441 11.359 ( -4.678 -1.111 -19.083) 19.679 11.463 ( 2.994 0.219 12.900) 13.245 12.345 ( -2.733 -0.635 12.293) 12.609 13.170 ( 1.595 0.180 -15.372) 15.456 13.486 ( -0.822 -0.190 2.367) 2.513 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -18.375 0.000 0.000) 18.375 1.018 ( -28.129 0.000 0.000) 28.129 1.416 ( -34.754 0.000 0.000) 34.754 2.020 ( 5.134 -0.000 -0.000) 5.134 2.180 ( -2.219 0.000 0.000) 2.219 3.692 ( -3.222 0.000 0.000) 3.222 3.889 ( 4.493 -0.000 -0.000) 4.493 3.916 ( -7.551 0.000 0.000) 7.551 4.585 ( 10.610 -0.000 -0.000) 10.610 4.712 ( 6.421 -0.000 -0.000) 6.421 4.956 ( 15.468 -0.000 -0.000) 15.468 5.003 ( 10.980 -0.000 -0.000) 10.980 5.606 ( 2.620 -0.000 -0.000) 2.620 5.710 ( -2.301 0.000 0.000) 2.301 7.145 ( -2.770 0.000 0.000) 2.770 7.336 ( -1.623 0.000 0.000) 1.623 7.497 ( -5.463 0.000 0.000) 5.463 8.470 ( 0.487 -0.000 -0.000) 0.487 8.493 ( -0.674 0.000 0.000) 0.674 8.626 ( 5.082 -0.000 -0.000) 5.082 8.703 ( 6.280 -0.000 -0.000) 6.280 8.824 ( -2.580 0.000 0.000) 2.580 8.887 ( 0.303 -0.000 -0.000) 0.303 9.259 ( -4.006 0.000 0.000) 4.006 9.331 ( 0.576 -0.000 -0.000) 0.576 9.689 ( 4.182 -0.000 -0.000) 4.182 9.712 ( 0.935 -0.000 -0.000) 0.935 9.779 ( 2.316 -0.000 -0.000) 2.316 9.885 ( -1.306 0.000 0.000) 1.306 10.719 ( -9.361 0.000 0.000) 9.361 10.920 ( -9.995 0.000 0.000) 9.995 11.283 ( 1.897 -0.000 -0.000) 1.897 11.581 ( 3.804 -0.000 -0.000) 3.804 12.385 ( -0.658 0.000 0.000) 0.658 13.089 ( -0.923 0.000 0.000) 0.923 13.483 ( -0.419 0.000 0.000) 0.419 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 13.868 19.762) 24.143 1.467 ( 0.000 23.662 7.134) 24.714 1.952 ( -0.000 -8.239 1.267) 8.336 2.290 ( 0.000 4.213 19.858) 20.300 2.438 ( 0.000 11.807 39.775) 41.491 3.452 ( -0.000 -0.895 -15.017) 15.044 3.540 ( -0.000 -3.280 -17.518) 17.822 3.892 ( -0.000 12.229 -6.321) 13.766 4.399 ( -0.000 -13.198 -14.394) 19.529 4.704 ( 0.000 -7.668 3.169) 8.297 4.913 ( -0.000 -14.413 -5.050) 15.272 5.009 ( 0.000 -3.946 13.496) 14.061 5.115 ( -0.000 -7.527 -14.270) 16.134 6.031 ( 0.000 5.417 5.372) 7.629 7.156 ( -0.000 -0.762 -3.491) 3.573 7.574 ( 0.000 0.413 9.516) 9.525 7.617 ( 0.000 5.080 11.550) 12.617 8.378 ( -0.000 -2.439 -5.115) 5.667 8.467 ( -0.000 0.918 -6.632) 6.695 8.473 ( -0.000 -4.556 -4.869) 6.668 8.614 ( 0.000 2.061 4.055) 4.549 8.860 ( -0.000 -1.769 -1.629) 2.405 8.865 ( 0.000 -0.893 4.792) 4.874 9.156 ( -0.000 -1.776 -4.142) 4.507 9.490 ( -0.000 -3.639 -5.729) 6.787 9.602 ( 0.000 -2.559 1.213) 2.832 9.696 ( 0.000 -3.995 2.305) 4.612 9.909 ( 0.000 3.290 0.312) 3.304 10.242 ( 0.000 3.134 19.897) 20.142 10.621 ( -0.000 10.903 -14.798) 18.381 10.720 ( -0.000 13.192 -38.896) 41.073 10.983 ( 0.000 4.902 12.505) 13.431 11.796 ( 0.000 1.450 22.754) 22.800 11.943 ( -0.000 7.406 -6.582) 9.908 13.362 ( -0.000 0.244 -7.417) 7.421 13.693 ( 0.000 -13.265 14.183) 19.419 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -5.882 11.442 14.192) 19.156 1.768 ( 3.397 5.410 2.931) 7.028 1.946 ( 4.825 1.260 7.929) 9.367 2.406 ( -0.818 3.832 10.236) 10.961 2.903 ( 3.022 7.379 37.730) 38.563 3.273 ( -2.470 -4.044 -21.348) 21.868 3.454 ( 4.511 1.305 -10.118) 11.155 3.927 ( -1.118 4.786 -9.874) 11.029 4.173 ( -2.341 -3.936 -11.199) 12.099 4.622 ( -1.427 -9.068 2.674) 9.561 4.725 ( -1.637 -11.542 -2.381) 11.898 4.960 ( 2.463 -4.659 -14.857) 15.764 5.136 ( 4.608 -3.275 15.175) 16.194 6.040 ( -8.602 4.215 4.043) 10.397 7.120 ( 0.070 -0.335 -4.447) 4.460 7.509 ( -10.367 3.248 10.375) 15.022 7.885 ( 8.733 3.330 10.921) 14.374 8.323 ( 0.476 -2.864 -5.339) 6.078 8.390 ( -1.150 -1.308 -5.087) 5.377 8.449 ( 1.977 -0.581 -4.605) 5.045 8.668 ( -0.145 0.333 5.242) 5.255 8.752 ( -2.588 0.892 -0.571) 2.796 8.936 ( 1.468 -2.893 -0.597) 3.298 9.164 ( 6.545 -2.453 -2.522) 7.430 9.414 ( -0.799 -2.984 -4.476) 5.439 9.572 ( -0.369 -3.304 -0.653) 3.388 9.653 ( -4.277 -1.573 3.944) 6.027 9.849 ( -9.616 3.586 -0.592) 10.280 10.444 ( 5.272 0.517 15.851) 16.712 10.582 ( 0.843 8.823 -20.388) 22.231 10.691 ( 6.321 10.180 -22.831) 25.785 11.120 ( -0.090 2.276 14.344) 14.523 11.944 ( 0.138 2.986 4.937) 5.771 12.008 ( 2.527 3.838 7.812) 9.063 13.309 ( 0.134 0.253 -8.042) 8.047 13.639 ( -3.042 -8.909 10.090) 13.800 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -0.150 2.447 9.103) 9.427 1.762 ( -1.976 -2.190 1.706) 3.407 2.160 ( 3.865 5.879 5.770) 9.099 2.482 ( -3.534 3.287 7.989) 9.334 3.003 ( -4.741 -2.901 -17.453) 18.316 3.117 ( -2.791 2.136 7.680) 8.446 3.616 ( 10.651 2.355 6.754) 12.829 3.828 ( 2.141 -4.408 -7.946) 9.335 4.108 ( -1.784 4.431 -3.261) 5.784 4.445 ( -4.767 -15.175 0.694) 15.921 4.701 ( 5.898 0.445 -9.687) 11.350 4.921 ( 6.180 1.159 -6.822) 9.278 5.302 ( 4.457 -2.367 16.173) 16.942 5.882 ( -16.843 2.936 2.493) 17.278 7.097 ( 0.945 0.151 -3.623) 3.747 7.458 ( -8.927 4.168 10.872) 14.672 8.106 ( 5.453 2.645 7.763) 9.849 8.239 ( -1.746 -3.229 -6.237) 7.237 8.344 ( 0.937 -0.169 -4.650) 4.747 8.466 ( 3.310 0.418 -2.938) 4.446 8.681 ( 0.052 -1.687 3.998) 4.340 8.787 ( 2.093 -0.992 -0.476) 2.364 8.898 ( 2.083 -1.000 -3.162) 3.917 9.245 ( 4.945 -2.124 -0.157) 5.384 9.346 ( -1.157 -1.725 -2.348) 3.135 9.508 ( -2.997 -3.861 -0.626) 4.927 9.580 ( -6.960 0.298 3.297) 7.707 9.716 ( -7.763 4.137 1.190) 8.877 10.484 ( 1.956 1.251 -18.892) 19.034 10.690 ( 6.317 0.701 7.616) 9.920 10.741 ( 4.036 9.346 -9.786) 14.121 11.226 ( -0.593 -0.433 14.118) 14.138 11.952 ( 0.604 0.559 -7.276) 7.322 12.167 ( 0.829 3.921 13.962) 14.526 13.257 ( 0.254 0.201 -7.972) 7.978 13.580 ( -3.036 -4.862 7.063) 9.096 ======================= Grid point 23 (17/85) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -0.610 -9.550 -2.505) 9.892 1.787 ( -2.060 4.486 10.711) 11.794 2.196 ( -3.149 1.112 -6.739) 7.521 2.434 ( -9.676 2.409 1.724) 10.119 2.766 ( -5.505 -2.445 -13.255) 14.560 3.193 ( 4.197 3.360 4.585) 7.066 3.784 ( 8.737 -1.257 0.909) 8.874 3.946 ( 8.470 0.997 10.755) 13.726 4.127 ( 1.905 2.440 -0.559) 3.145 4.227 ( -5.863 -9.922 -0.464) 11.535 4.698 ( 6.835 -2.311 -16.048) 17.596 5.080 ( 9.396 4.952 -1.266) 10.696 5.467 ( 2.846 -1.280 13.440) 13.797 5.566 ( -23.311 2.043 0.847) 23.415 7.106 ( 1.946 0.540 -1.715) 2.649 7.448 ( -7.177 4.818 11.823) 14.646 8.086 ( -3.684 -3.952 -9.552) 10.974 8.262 ( 2.958 2.083 5.630) 6.692 8.351 ( 3.449 -0.271 -3.665) 5.040 8.520 ( 3.739 1.112 -1.637) 4.231 8.666 ( -1.625 -3.036 -3.024) 4.583 8.755 ( 1.610 -3.163 1.550) 3.873 9.004 ( 7.186 2.646 -0.614) 7.682 9.241 ( -8.804 0.651 -3.220) 9.397 9.264 ( -1.095 -3.876 2.832) 4.924 9.446 ( 2.367 -1.234 1.328) 2.981 9.532 ( -0.728 1.809 -0.722) 2.079 9.700 ( -3.529 2.875 8.214) 9.390 10.347 ( -1.752 -1.353 -18.712) 18.842 10.750 ( 3.665 3.037 -9.048) 10.223 10.924 ( 5.034 2.645 11.363) 12.707 11.305 ( -0.146 -1.021 11.851) 11.896 11.868 ( -3.426 -0.987 -8.981) 9.663 12.298 ( 0.499 2.602 9.700) 10.056 13.207 ( 0.226 0.056 -7.265) 7.269 13.545 ( -2.195 -2.048 4.671) 5.552 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -7.205 -6.328 -2.781) 9.984 1.854 ( -1.031 -0.576 5.960) 6.076 2.071 ( -4.014 1.163 -6.613) 7.823 2.226 ( -14.949 1.369 -4.380) 15.637 2.585 ( -5.973 -1.718 -6.164) 8.753 3.372 ( 9.113 2.171 3.924) 10.157 3.958 ( 2.592 -1.998 6.907) 7.643 4.062 ( 1.386 -1.916 1.522) 2.812 4.183 ( 8.599 1.192 4.731) 9.886 4.225 ( 8.575 1.723 -0.970) 8.800 4.682 ( 5.891 -2.379 -11.415) 13.064 5.101 ( -28.697 -0.473 -0.549) 28.706 5.263 ( 8.978 1.798 -0.929) 9.203 5.618 ( 3.294 1.226 6.778) 7.635 7.141 ( 2.102 0.446 -0.186) 2.157 7.472 ( -5.975 4.665 11.282) 13.593 7.887 ( -5.381 -4.404 -11.078) 13.079 8.354 ( 1.838 1.116 4.365) 4.866 8.391 ( 4.501 -1.156 -2.203) 5.143 8.548 ( 0.271 -1.396 -3.622) 3.891 8.606 ( 0.613 -0.645 0.184) 0.908 8.800 ( 2.769 0.924 0.767) 3.018 9.028 ( -8.257 -1.011 -1.000) 8.378 9.148 ( 5.260 0.836 -0.471) 5.347 9.261 ( 0.973 -0.511 0.041) 1.100 9.528 ( 4.737 -0.631 3.878) 6.154 9.564 ( 2.120 3.187 -1.639) 4.164 9.742 ( -2.405 1.538 9.162) 9.596 10.145 ( -4.351 -2.590 -14.809) 15.650 10.771 ( 1.960 1.833 -4.491) 5.231 11.092 ( 3.941 0.755 8.752) 9.628 11.379 ( 1.469 -0.500 7.614) 7.770 11.689 ( -8.804 -1.221 -8.165) 12.069 12.373 ( 0.076 0.879 5.363) 5.435 13.159 ( -0.223 -0.094 -5.604) 5.609 13.528 ( -1.581 -0.573 2.398) 2.929 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -11.603 0.000 0.000) 11.603 1.809 ( -9.679 0.000 0.000) 9.679 1.934 ( -10.205 0.000 0.000) 10.205 2.028 ( -3.165 0.000 0.000) 3.165 2.418 ( -9.895 0.000 0.000) 9.895 3.573 ( 10.845 -0.000 -0.000) 10.845 3.867 ( -6.692 0.000 0.000) 6.692 4.225 ( 9.700 -0.000 -0.000) 9.700 4.375 ( 10.319 -0.000 -0.000) 10.319 4.435 ( 14.289 -0.000 -0.000) 14.289 4.553 ( -23.404 0.000 0.000) 23.404 4.767 ( 1.479 -0.000 -0.000) 1.479 5.410 ( 7.864 -0.000 -0.000) 7.864 5.698 ( 2.361 -0.000 -0.000) 2.361 7.172 ( 1.105 -0.000 -0.000) 1.105 7.457 ( -5.230 0.000 0.000) 5.230 7.708 ( -6.207 0.000 0.000) 6.207 8.412 ( 2.504 -0.000 -0.000) 2.504 8.457 ( 4.970 -0.000 -0.000) 4.970 8.517 ( -0.555 0.000 0.000) 0.555 8.612 ( -0.411 0.000 0.000) 0.411 8.852 ( 2.040 -0.000 -0.000) 2.040 8.911 ( -4.071 0.000 0.000) 4.071 9.242 ( 4.911 -0.000 -0.000) 4.911 9.283 ( 1.728 -0.000 -0.000) 1.728 9.606 ( 1.035 -0.000 -0.000) 1.035 9.636 ( 5.731 -0.000 -0.000) 5.731 9.741 ( -2.606 0.000 0.000) 2.606 9.994 ( -4.216 0.000 0.000) 4.216 10.786 ( 0.627 -0.000 -0.000) 0.627 11.195 ( 3.310 -0.000 -0.000) 3.310 11.446 ( -14.265 0.000 0.000) 14.265 11.449 ( 3.315 -0.000 -0.000) 3.315 12.399 ( -0.057 0.000 0.000) 0.057 13.124 ( -0.939 0.000 0.000) 0.939 13.511 ( -1.211 0.000 0.000) 1.211 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 -7.787 2.399) 8.148 1.914 ( 0.000 13.748 4.303) 14.405 1.991 ( 0.000 6.446 13.675) 15.118 2.522 ( 0.000 3.357 10.643) 11.160 3.103 ( -0.000 -2.992 -19.988) 20.211 3.238 ( 0.000 6.327 35.277) 35.840 3.335 ( -0.000 0.999 -12.600) 12.640 3.805 ( -0.000 -8.595 -16.384) 18.501 4.173 ( -0.000 8.962 -4.992) 10.259 4.512 ( -0.000 -15.884 1.554) 15.960 4.608 ( -0.000 -5.392 -8.058) 9.695 4.808 ( -0.000 -5.178 -7.831) 9.389 5.203 ( 0.000 0.889 15.880) 15.905 6.184 ( 0.000 3.980 3.298) 5.169 7.080 ( -0.000 -0.433 -4.941) 4.960 7.727 ( 0.000 0.630 9.646) 9.666 7.913 ( 0.000 5.882 13.595) 14.813 8.246 ( -0.000 -2.738 -6.796) 7.327 8.354 ( -0.000 -1.981 -2.219) 2.974 8.396 ( -0.000 -0.057 -4.583) 4.583 8.703 ( 0.000 0.769 3.410) 3.496 8.788 ( -0.000 -2.261 -1.935) 2.976 8.872 ( -0.000 -3.083 -3.670) 4.793 9.051 ( -0.000 -1.440 -0.511) 1.528 9.374 ( -0.000 -1.602 -2.431) 2.912 9.533 ( -0.000 -2.924 -2.274) 3.704 9.721 ( 0.000 -0.235 6.242) 6.246 9.976 ( 0.000 2.908 0.109) 2.910 10.394 ( -0.000 -1.105 -7.566) 7.647 10.577 ( -0.000 7.439 -15.144) 16.873 10.625 ( -0.000 11.863 -2.983) 12.233 11.239 ( 0.000 0.308 13.895) 13.898 11.935 ( -0.000 1.393 -5.187) 5.371 12.148 ( 0.000 4.183 16.383) 16.909 13.253 ( -0.000 0.122 -7.563) 7.564 13.642 ( 0.000 -7.395 6.878) 10.099 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 1.584 -8.866 -1.221) 9.088 1.977 ( -6.779 9.311 8.099) 14.080 2.199 ( 2.732 4.679 7.031) 8.876 2.617 ( -1.821 2.645 9.404) 9.937 2.926 ( -2.881 -1.776 -14.567) 14.955 3.210 ( -3.960 1.337 -5.573) 6.966 3.544 ( 5.249 -1.696 3.207) 6.381 3.668 ( 5.880 -2.198 1.757) 6.519 4.189 ( -3.840 5.358 -2.381) 7.009 4.368 ( -1.775 -13.373 3.056) 13.832 4.523 ( 2.919 -1.627 -13.178) 13.595 4.788 ( 6.345 -1.450 -1.575) 6.696 5.349 ( 2.367 1.854 13.076) 13.418 6.160 ( -9.400 3.199 2.260) 10.184 7.050 ( 1.007 -0.226 -3.888) 4.023 7.723 ( -7.635 2.076 10.945) 13.505 8.113 ( 3.888 3.646 8.642) 10.154 8.163 ( 0.010 -2.440 -7.781) 8.154 8.324 ( -0.656 -0.738 -0.921) 1.350 8.396 ( 3.158 0.071 -1.447) 3.474 8.714 ( -2.055 -1.482 2.401) 3.491 8.727 ( -0.186 -4.162 -4.274) 5.969 8.821 ( 2.912 0.052 -4.140) 5.062 9.121 ( 6.361 -0.911 0.702) 6.465 9.343 ( -1.087 -0.104 -0.733) 1.315 9.480 ( -0.658 -3.160 -2.522) 4.096 9.731 ( -4.955 0.121 6.238) 7.968 9.919 ( -8.176 3.361 1.644) 8.991 10.340 ( 1.324 1.036 -13.937) 14.038 10.583 ( 4.809 3.593 -9.185) 10.973 10.754 ( 3.780 6.722 2.747) 8.186 11.322 ( -0.525 -1.036 11.177) 11.237 11.909 ( -0.016 -0.122 -4.203) 4.205 12.291 ( 0.044 3.781 11.060) 11.688 13.204 ( 0.024 -0.011 -6.144) 6.144 13.611 ( -1.265 -4.412 4.367) 6.335 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 1.603 -5.610 -1.743) 6.090 2.009 ( -6.289 6.182 10.313) 13.570 2.211 ( -4.186 -1.145 -5.056) 6.663 2.620 ( -6.895 2.214 4.509) 8.531 2.755 ( -5.068 -1.997 -8.446) 10.050 3.177 ( 1.763 1.637 -1.163) 2.672 3.587 ( 10.602 -2.495 -3.474) 11.432 3.887 ( 8.047 1.782 8.176) 11.610 4.148 ( -2.427 1.108 -0.540) 2.722 4.236 ( -4.353 -6.776 2.182) 8.344 4.487 ( 4.610 -0.924 -9.787) 10.858 4.932 ( 10.153 0.920 -0.638) 10.215 5.489 ( 3.168 1.110 7.507) 8.223 5.959 ( -18.475 1.732 0.994) 18.583 7.058 ( 2.331 0.086 -1.708) 2.891 7.702 ( -7.175 3.158 10.976) 13.488 8.030 ( -2.960 -3.165 -9.862) 10.772 8.255 ( 3.187 1.894 2.122) 4.272 8.320 ( 0.562 0.350 1.615) 1.745 8.469 ( 3.274 1.570 1.874) 4.086 8.616 ( -0.705 -4.930 -6.338) 8.060 8.708 ( 1.346 -1.185 1.093) 2.100 8.906 ( 6.214 1.432 -0.567) 6.402 9.208 ( 4.227 -1.066 -0.170) 4.362 9.336 ( -1.144 1.509 1.128) 2.204 9.414 ( -1.281 -3.523 -1.769) 4.146 9.621 ( -8.814 0.646 0.416) 8.847 9.882 ( -5.048 3.070 9.051) 10.809 10.236 ( -1.275 -0.648 -14.169) 14.241 10.650 ( 5.157 1.553 -4.178) 6.816 10.909 ( 5.969 2.559 3.678) 7.463 11.368 ( -0.456 -0.793 6.389) 6.454 11.862 ( -2.007 -0.523 -3.383) 3.968 12.376 ( -0.360 1.954 5.412) 5.766 13.166 ( -0.113 -0.075 -3.712) 3.714 13.582 ( -1.426 -1.639 2.216) 3.103 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -1.789 0.000 0.000) 1.789 1.989 ( -9.039 0.000 0.000) 9.039 2.071 ( -1.758 0.000 0.000) 1.758 2.469 ( -13.151 0.000 0.000) 13.151 2.639 ( -4.143 0.000 0.000) 4.143 3.259 ( 6.478 -0.000 -0.000) 6.478 3.796 ( 14.342 -0.000 -0.000) 14.342 4.062 ( 8.229 -0.000 -0.000) 8.229 4.117 ( -5.201 0.000 0.000) 5.201 4.148 ( 1.100 -0.000 -0.000) 1.100 4.530 ( 5.468 -0.000 -0.000) 5.468 5.108 ( 9.892 -0.000 -0.000) 9.892 5.542 ( -12.056 0.000 0.000) 12.056 5.625 ( -10.542 0.000 0.000) 10.542 7.099 ( 2.800 -0.000 -0.000) 2.800 7.662 ( -6.568 0.000 0.000) 6.568 7.892 ( -4.592 0.000 0.000) 4.592 8.316 ( 3.200 -0.000 -0.000) 3.200 8.355 ( 1.244 -0.000 -0.000) 1.244 8.521 ( 0.359 -0.000 -0.000) 0.359 8.571 ( 2.154 -0.000 -0.000) 2.154 8.750 ( 3.314 -0.000 -0.000) 3.314 9.017 ( 5.857 -0.000 -0.000) 5.857 9.232 ( -10.778 0.000 0.000) 10.778 9.243 ( 1.146 -0.000 -0.000) 1.146 9.433 ( 5.218 -0.000 -0.000) 5.218 9.552 ( 0.127 -0.000 -0.000) 0.127 9.868 ( -4.458 0.000 0.000) 4.458 10.126 ( -2.992 0.000 0.000) 2.992 10.717 ( 3.599 -0.000 -0.000) 3.599 11.041 ( 5.891 -0.000 -0.000) 5.891 11.386 ( 0.384 -0.000 -0.000) 0.384 11.781 ( -5.597 0.000 0.000) 5.597 12.399 ( -0.228 0.000 0.000) 0.228 13.147 ( -0.416 0.000 0.000) 0.416 13.559 ( -1.484 0.000 0.000) 1.484 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -0.000 -5.603 -1.564) 5.817 2.140 ( 0.000 4.744 1.632) 5.017 2.282 ( 0.000 2.958 7.851) 8.390 2.728 ( 0.000 2.137 8.391) 8.659 2.861 ( -0.000 -0.252 -7.461) 7.465 3.194 ( -0.000 0.397 -7.340) 7.351 3.393 ( -0.000 -5.669 -10.617) 12.036 3.708 ( 0.000 2.389 12.324) 12.553 4.266 ( -0.000 3.536 -1.853) 3.993 4.301 ( 0.000 -8.511 4.667) 9.706 4.403 ( -0.000 0.017 -10.064) 10.064 4.693 ( -0.000 -2.186 -0.119) 2.189 5.428 ( 0.000 2.173 7.335) 7.650 6.280 ( 0.000 1.965 1.286) 2.348 7.013 ( -0.000 -0.260 -2.495) 2.508 7.866 ( 0.000 -0.108 7.886) 7.887 8.085 ( -0.000 -1.505 -7.595) 7.743 8.184 ( 0.000 3.101 6.284) 7.007 8.339 ( -0.000 -0.633 -1.721) 1.834 8.365 ( 0.000 2.839 6.406) 7.007 8.619 ( -0.000 -6.621 -9.270) 11.392 8.737 ( -0.000 -0.889 -0.559) 1.050 8.776 ( -0.000 0.559 -0.271) 0.621 9.068 ( 0.000 0.326 1.053) 1.102 9.358 ( 0.000 0.911 0.590) 1.085 9.442 ( -0.000 -2.366 -2.327) 3.319 9.821 ( 0.000 0.270 5.066) 5.073 10.020 ( 0.000 1.615 -0.326) 1.647 10.279 ( -0.000 0.517 -5.008) 5.035 10.497 ( -0.000 2.539 -7.749) 8.155 10.783 ( 0.000 3.727 0.987) 3.855 11.380 ( 0.000 -0.978 6.216) 6.292 11.885 ( -0.000 -0.416 -1.789) 1.837 12.386 ( 0.000 2.410 5.919) 6.391 13.168 ( -0.000 -0.090 -3.428) 3.429 13.609 ( 0.000 -2.433 2.062) 3.189 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 1.669 -0.000 -0.000) 1.669 2.153 ( -1.854 0.000 0.000) 1.854 2.279 ( -5.303 0.000 0.000) 5.303 2.753 ( -2.367 0.000 0.000) 2.367 2.787 ( -5.337 0.000 0.000) 5.337 3.162 ( -0.153 0.000 0.000) 0.153 3.386 ( 7.540 -0.000 -0.000) 7.540 3.816 ( 5.323 -0.000 -0.000) 5.323 4.215 ( -4.688 0.000 0.000) 4.688 4.269 ( -2.125 0.000 0.000) 2.125 4.386 ( 2.499 -0.000 -0.000) 2.499 4.767 ( 8.608 -0.000 -0.000) 8.608 5.482 ( 1.748 -0.000 -0.000) 1.748 6.213 ( -9.600 0.000 0.000) 9.600 7.016 ( 1.539 -0.000 -0.000) 1.539 7.863 ( -4.110 0.000 0.000) 4.110 8.019 ( -2.614 0.000 0.000) 2.614 8.232 ( 1.651 -0.000 -0.000) 1.651 8.324 ( -0.096 0.000 0.000) 0.096 8.482 ( 1.814 -0.000 -0.000) 1.814 8.513 ( 1.620 -0.000 -0.000) 1.620 8.712 ( -1.475 0.000 0.000) 1.475 8.817 ( 4.341 -0.000 -0.000) 4.341 9.120 ( 4.701 -0.000 -0.000) 4.701 9.366 ( -0.277 0.000 0.000) 0.277 9.403 ( -1.460 0.000 0.000) 1.460 9.780 ( -7.274 0.000 0.000) 7.274 10.003 ( -2.696 0.000 0.000) 2.696 10.216 ( -3.542 0.000 0.000) 3.542 10.546 ( 5.847 -0.000 -0.000) 5.847 10.843 ( 4.231 -0.000 -0.000) 4.231 11.394 ( -0.383 0.000 0.000) 0.383 11.871 ( -0.684 0.000 0.000) 0.684 12.415 ( -0.476 0.000 0.000) 0.476 13.154 ( -0.061 0.000 0.000) 0.061 13.599 ( -0.689 0.000 0.000) 0.689 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 -0.000 29.197) 29.197 0.638 ( 0.000 -0.000 29.197) 29.197 1.590 ( 0.000 -0.000 69.467) 69.467 2.161 ( 0.000 -0.000 3.547) 3.547 2.161 ( 0.000 -0.000 3.547) 3.547 3.578 ( -0.000 0.000 -5.492) 5.492 3.578 ( -0.000 0.000 -5.492) 5.492 3.782 ( -0.000 0.000 -19.296) 19.296 4.869 ( 0.000 -0.000 4.024) 4.024 4.869 ( 0.000 -0.000 4.024) 4.024 5.103 ( -0.000 0.000 -14.575) 14.575 5.103 ( -0.000 0.000 -14.575) 14.575 5.663 ( 0.000 -0.000 3.733) 3.733 5.663 ( 0.000 -0.000 3.733) 3.733 7.365 ( 0.000 -0.000 4.554) 4.554 7.365 ( 0.000 -0.000 4.554) 4.554 7.567 ( 0.000 -0.000 0.954) 0.954 8.500 ( 0.000 -0.000 1.603) 1.603 8.500 ( 0.000 -0.000 1.603) 1.603 8.674 ( -0.000 0.000 -5.951) 5.951 8.902 ( 0.000 -0.000 0.907) 0.907 8.902 ( 0.000 -0.000 0.907) 0.907 9.000 ( -0.000 0.000 -21.594) 21.594 9.113 ( -0.000 0.000 -0.583) 0.583 9.113 ( -0.000 0.000 -0.583) 0.583 9.724 ( -0.000 0.000 -2.497) 2.497 9.724 ( -0.000 0.000 -2.497) 2.497 9.948 ( -0.000 0.000 -0.904) 0.904 9.948 ( -0.000 0.000 -0.904) 0.904 10.233 ( 0.000 -0.000 15.164) 15.164 10.276 ( -0.000 0.000 -6.984) 6.984 10.806 ( 0.000 -0.000 2.139) 2.139 11.637 ( 0.000 -0.000 23.218) 23.218 11.692 ( 0.000 -0.000 4.084) 4.084 13.407 ( -0.000 0.000 -5.992) 5.992 14.196 ( -0.000 0.000 -1.143) 1.143 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 4.722 2.726 23.921) 24.534 1.151 ( 17.150 9.901 23.631) 30.831 2.137 ( 0.347 0.201 19.414) 19.418 2.208 ( -0.288 -0.167 6.489) 6.498 2.221 ( 9.217 5.322 42.944) 44.243 3.539 ( 2.256 1.302 -10.693) 11.005 3.577 ( -1.424 -0.822 -16.634) 16.715 3.626 ( 2.282 1.318 -10.559) 10.883 4.657 ( -11.190 -6.461 -15.512) 20.189 4.805 ( -7.918 -4.572 6.654) 11.308 5.062 ( 3.335 1.926 -18.841) 19.230 5.106 ( 3.445 1.989 7.986) 8.922 5.423 ( -11.879 -6.858 -0.718) 13.735 5.834 ( 2.298 1.327 3.540) 4.424 7.303 ( -4.091 -2.362 3.363) 5.799 7.320 ( -7.525 -4.345 7.389) 11.406 7.688 ( 7.474 4.315 7.846) 11.664 8.460 ( -2.425 -1.400 -0.350) 2.821 8.512 ( -7.290 -4.209 -7.067) 10.991 8.568 ( 2.618 1.511 3.233) 4.426 8.571 ( -4.275 -2.468 -6.604) 8.245 8.850 ( -3.807 -2.198 1.950) 4.809 8.926 ( 0.971 0.561 1.024) 1.519 9.166 ( 4.671 2.697 -1.777) 5.679 9.541 ( 10.763 6.214 -10.360) 16.180 9.611 ( -3.889 -2.245 -4.260) 6.190 9.739 ( -3.117 -1.800 4.119) 5.470 9.816 ( -7.187 -4.150 -3.855) 9.151 10.093 ( 10.564 6.099 4.312) 12.938 10.385 ( 10.914 6.301 -11.628) 17.147 10.483 ( 14.251 8.228 -15.559) 22.646 10.868 ( 2.644 1.527 8.280) 8.825 11.799 ( -0.887 -0.512 24.003) 24.025 11.803 ( 6.184 3.570 2.212) 7.476 13.360 ( 0.052 0.030 -7.167) 7.167 13.995 ( -13.562 -7.830 7.546) 17.383 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 8.102 4.677 17.233) 19.609 1.652 ( 12.699 7.332 17.592) 22.902 2.154 ( -1.219 -0.704 4.710) 4.916 2.255 ( -0.386 -0.223 8.838) 8.849 2.818 ( 8.308 4.797 39.701) 40.844 3.321 ( -5.733 -3.310 -22.655) 23.602 3.535 ( 5.787 3.341 -9.276) 11.432 3.690 ( 5.678 3.278 -4.775) 8.111 4.294 ( -9.602 -5.544 -15.382) 18.961 4.679 ( -5.670 -3.273 6.149) 8.982 4.971 ( -2.922 -1.687 -10.313) 10.851 5.143 ( -7.926 -4.576 -10.601) 14.005 5.259 ( 2.941 1.698 12.671) 13.118 5.817 ( -5.579 -3.221 2.678) 6.976 7.230 ( -4.710 -2.719 5.993) 8.093 7.241 ( -3.409 -1.968 3.502) 5.268 7.925 ( 7.187 4.149 9.219) 12.404 8.372 ( -4.301 -2.483 -2.777) 5.690 8.427 ( 2.285 1.319 -7.057) 7.534 8.441 ( -2.125 -1.227 -6.672) 7.109 8.666 ( 3.725 2.150 4.483) 6.212 8.792 ( -2.722 -1.572 2.643) 4.107 8.963 ( 1.086 0.627 2.037) 2.391 9.259 ( 4.287 2.475 -1.912) 5.307 9.482 ( -4.890 -2.823 -5.319) 7.757 9.585 ( 0.336 0.194 -8.050) 8.059 9.633 ( -5.433 -3.137 -4.669) 7.820 9.661 ( -5.729 -3.308 6.497) 9.272 10.386 ( 10.387 5.997 6.973) 13.874 10.493 ( 7.204 4.159 -16.283) 18.285 10.622 ( 9.469 5.467 -15.812) 19.224 11.038 ( 4.444 2.566 13.008) 13.983 11.936 ( 4.871 2.813 -2.989) 6.370 11.950 ( -0.166 -0.096 21.402) 21.403 13.308 ( 0.153 0.088 -7.726) 7.728 13.779 ( -10.628 -6.136 8.632) 15.004 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 9.012 5.203 12.423) 16.206 1.912 ( 1.525 0.881 6.056) 6.307 2.179 ( -0.671 -0.387 6.330) 6.378 2.303 ( -1.487 -0.858 7.029) 7.236 3.019 ( -6.833 -3.945 -19.623) 21.150 3.054 ( 0.026 0.015 10.084) 10.084 3.751 ( 10.733 6.197 9.717) 15.748 3.792 ( 6.224 3.593 -5.620) 9.123 4.053 ( -2.715 -1.568 -8.788) 9.330 4.663 ( -3.233 -1.867 1.655) 4.084 4.753 ( -6.979 -4.029 0.333) 8.065 4.989 ( 2.939 1.697 -17.925) 18.244 5.409 ( 1.381 0.797 12.688) 12.788 5.637 ( -11.580 -6.685 3.705) 13.875 7.190 ( -2.497 -1.442 5.537) 6.243 7.206 ( -2.210 -1.276 4.617) 5.276 8.124 ( 4.862 2.807 7.516) 9.382 8.256 ( -4.005 -2.312 -3.575) 5.845 8.376 ( 1.680 0.970 -8.372) 8.594 8.457 ( 3.788 2.187 -6.021) 7.442 8.754 ( -2.178 -1.257 1.115) 2.751 8.808 ( 5.194 2.999 6.247) 8.659 8.988 ( -0.495 -0.286 1.961) 2.043 9.263 ( -4.473 -2.583 -8.367) 9.832 9.358 ( -1.218 -0.703 2.685) 3.031 9.471 ( -5.885 -3.398 0.973) 6.865 9.530 ( -0.661 -0.381 -3.776) 3.853 9.621 ( -0.737 -0.425 0.552) 1.014 10.479 ( 2.586 1.493 -17.501) 17.754 10.609 ( 8.867 5.119 -9.620) 14.049 10.750 ( 5.821 3.361 7.669) 10.198 11.211 ( 1.816 1.049 13.831) 13.989 11.962 ( 0.340 0.196 -6.504) 6.515 12.107 ( 1.985 1.146 15.876) 16.041 13.256 ( 0.281 0.163 -7.635) 7.642 13.638 ( -6.776 -3.912 6.509) 10.177 ======================= Grid point 97 (30/85) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 7.946 4.588 8.707) 12.649 1.851 ( -8.679 -5.011 2.800) 10.405 2.130 ( -4.114 -2.375 -4.686) 6.673 2.229 ( -7.965 -4.599 -1.091) 9.262 2.757 ( -5.488 -3.169 -13.108) 14.560 3.176 ( 6.477 3.740 7.330) 10.472 3.891 ( 5.172 2.986 1.303) 6.113 4.032 ( 6.750 3.897 12.078) 14.374 4.070 ( 7.591 4.382 -5.102) 10.142 4.385 ( -13.485 -7.786 -2.071) 15.709 4.799 ( 6.468 3.734 -16.471) 18.085 5.031 ( 8.083 4.666 -2.068) 9.559 5.257 ( -17.530 -10.121 -0.527) 20.249 5.593 ( 0.147 0.085 16.441) 16.442 7.201 ( -0.686 -0.396 7.350) 7.393 7.206 ( -1.334 -0.770 5.929) 6.126 8.114 ( -5.035 -2.907 -8.232) 10.078 8.259 ( 2.951 1.704 6.057) 6.950 8.421 ( 7.039 4.064 -6.804) 10.600 8.494 ( 2.860 1.651 -4.914) 5.921 8.693 ( -3.120 -1.801 -2.371) 4.313 8.892 ( -4.971 -2.870 6.020) 8.317 9.035 ( 6.693 3.864 0.288) 7.734 9.076 ( -5.336 -3.081 -6.244) 8.772 9.351 ( -2.761 -1.594 5.425) 6.292 9.396 ( -1.831 -1.057 3.866) 4.406 9.549 ( 3.804 2.196 -2.782) 5.199 9.630 ( 0.607 0.351 2.780) 2.867 10.360 ( -1.974 -1.140 -16.887) 17.040 10.685 ( 5.478 3.163 -10.451) 12.216 10.957 ( 4.481 2.587 13.451) 14.412 11.324 ( 0.073 0.042 12.328) 12.328 11.856 ( -4.744 -2.739 -8.628) 10.221 12.256 ( 2.463 1.422 10.013) 10.409 13.209 ( 0.253 0.146 -7.214) 7.220 13.561 ( -3.682 -2.126 4.289) 6.040 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -14.207 -8.202 2.526) 16.598 1.883 ( -5.098 -2.943 3.926) 7.076 1.975 ( -5.660 -3.268 -0.882) 6.595 1.997 ( -2.268 -1.309 -8.767) 9.149 2.551 ( -6.591 -3.806 -9.353) 12.058 3.420 ( 9.536 5.506 6.769) 12.925 4.070 ( 6.218 3.590 10.341) 12.589 4.082 ( -10.872 -6.277 -4.324) 13.278 4.254 ( 6.777 3.913 8.305) 11.411 4.271 ( 12.918 7.458 -5.045) 15.746 4.794 ( 4.655 2.688 -16.103) 16.977 4.796 ( -21.089 -12.176 -1.893) 24.425 5.232 ( 10.124 5.845 -5.016) 12.720 5.715 ( -0.152 -0.088 15.757) 15.758 7.224 ( -1.347 -0.777 6.716) 6.893 7.261 ( 0.239 0.138 9.709) 9.713 7.908 ( -6.318 -3.647 -12.663) 14.614 8.361 ( 2.522 1.456 5.809) 6.498 8.515 ( 1.989 1.149 -4.070) 4.674 8.564 ( 7.397 4.271 -5.758) 10.301 8.589 ( -1.770 -1.022 -4.777) 5.195 8.787 ( -6.173 -3.564 5.062) 8.742 8.958 ( -2.468 -1.425 -2.383) 3.715 9.183 ( 6.039 3.487 -3.303) 7.716 9.331 ( -2.335 -1.348 5.976) 6.556 9.433 ( 1.836 1.060 4.936) 5.372 9.628 ( 4.216 2.434 -2.381) 5.420 9.694 ( 1.870 1.080 6.709) 7.048 10.159 ( -5.586 -3.225 -13.227) 14.717 10.727 ( 3.288 1.898 -4.612) 5.974 11.127 ( 2.443 1.411 11.599) 11.937 11.409 ( 1.108 0.640 8.012) 8.114 11.628 ( -9.520 -5.496 -9.278) 14.385 12.354 ( 1.189 0.686 5.667) 5.831 13.161 ( -0.200 -0.116 -6.371) 6.376 13.524 ( -1.844 -1.065 2.144) 3.022 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -15.542 -8.973 5.604) 18.801 1.548 ( -19.558 -11.292 9.334) 24.436 1.927 ( 1.573 0.908 -6.913) 7.148 1.960 ( -5.913 -3.414 -1.866) 7.078 2.312 ( -8.709 -5.028 -2.452) 10.351 3.670 ( 8.979 5.184 2.181) 10.595 3.840 ( -6.916 -3.993 -6.246) 10.138 4.274 ( -7.744 -4.471 17.677) 19.810 4.337 ( -1.641 -0.947 -9.176) 9.370 4.476 ( 8.676 5.009 4.790) 11.104 4.577 ( 13.744 7.935 -4.016) 16.371 4.802 ( 5.023 2.900 -9.794) 11.383 5.388 ( 8.511 4.914 -10.654) 14.494 5.807 ( -1.415 -0.817 14.125) 14.219 7.231 ( -2.352 -1.358 6.153) 6.725 7.337 ( -0.238 -0.137 10.331) 10.335 7.665 ( -6.299 -3.637 -12.892) 14.802 8.461 ( 2.425 1.400 5.564) 6.229 8.493 ( -1.583 -0.914 -4.238) 4.615 8.531 ( 2.185 1.261 -3.743) 4.513 8.705 ( 6.433 3.714 -7.347) 10.448 8.719 ( -2.680 -1.547 5.089) 5.956 8.910 ( -1.029 -0.594 -1.159) 1.660 9.249 ( 2.453 1.416 -4.419) 5.249 9.342 ( -1.050 -0.606 8.028) 8.119 9.532 ( 3.870 2.234 3.439) 5.638 9.680 ( 2.832 1.635 -7.210) 7.917 9.794 ( 1.886 1.089 7.352) 7.668 9.956 ( -5.880 -3.395 -2.509) 7.238 10.767 ( 1.217 0.702 1.032) 1.743 11.237 ( 1.883 1.087 2.447) 3.273 11.306 ( -14.110 -8.147 -0.934) 16.320 11.486 ( 2.963 1.711 -0.805) 3.515 12.392 ( 0.170 0.098 -0.604) 0.635 13.115 ( -0.951 -0.549 -0.329) 1.147 13.501 ( -0.941 -0.543 -0.113) 1.093 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -17.396 -10.044 11.819) 23.307 1.212 ( -21.029 -12.141 25.455) 35.180 1.564 ( -25.372 -14.649 3.416) 29.496 1.971 ( 4.991 2.881 -2.987) 6.491 2.213 ( -2.522 -1.456 3.959) 4.914 3.677 ( -3.095 -1.787 -6.599) 7.505 3.837 ( 6.245 3.605 -5.798) 9.253 3.982 ( -10.901 -6.294 -0.075) 12.588 4.549 ( 9.797 5.656 2.311) 11.546 4.674 ( 5.913 3.414 0.141) 6.829 4.857 ( 12.028 6.944 -2.977) 14.204 4.937 ( 11.168 6.448 0.252) 12.898 5.453 ( 5.106 2.948 -14.251) 15.423 5.848 ( -3.446 -1.990 11.488) 12.158 7.199 ( -3.375 -1.949 3.180) 5.030 7.390 ( -1.477 -0.852 8.990) 9.151 7.475 ( -3.757 -2.169 -4.954) 6.585 8.453 ( 0.265 0.153 -2.806) 2.823 8.519 ( -0.574 -0.331 3.918) 3.973 8.580 ( 4.565 2.636 -3.774) 6.483 8.716 ( 0.665 0.384 -13.287) 13.309 8.751 ( 1.999 1.154 5.024) 5.529 8.890 ( 0.045 0.026 -0.821) 0.823 9.238 ( -0.870 -0.502 -3.029) 3.192 9.409 ( 0.103 0.059 14.185) 14.185 9.650 ( 4.681 2.703 2.202) 5.837 9.655 ( 1.725 0.996 -9.493) 9.700 9.864 ( 0.520 0.300 3.757) 3.805 9.891 ( -2.640 -1.524 8.402) 8.938 10.768 ( -4.837 -2.793 3.890) 6.806 10.940 ( -10.117 -5.841 -10.570) 15.754 11.339 ( -0.126 -0.073 15.238) 15.238 11.494 ( 2.437 1.407 -18.451) 18.665 12.278 ( -5.680 -3.279 -23.483) 24.382 13.203 ( 4.018 2.320 25.157) 25.581 13.477 ( -0.435 -0.251 -2.353) 2.406 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 14.751 21.110) 25.753 1.246 ( 0.000 11.836 26.362) 28.897 2.129 ( 0.000 -7.031 4.141) 8.160 2.300 ( 0.000 3.984 7.456) 8.454 2.608 ( 0.000 7.009 55.793) 56.232 3.395 ( -0.000 -3.885 -15.423) 15.904 3.453 ( -0.000 -1.376 -17.406) 17.461 3.622 ( -0.000 9.927 -6.868) 12.071 4.537 ( -0.000 -12.478 -18.896) 22.644 4.880 ( -0.000 0.919 -8.379) 8.429 4.894 ( -0.000 -6.022 -6.578) 8.918 5.128 ( 0.000 1.132 10.337) 10.399 5.379 ( -0.000 -18.685 -0.435) 18.690 5.913 ( 0.000 9.319 1.952) 9.521 7.258 ( 0.000 -9.268 3.732) 9.991 7.581 ( 0.000 6.434 9.815) 11.736 7.628 ( 0.000 1.509 6.210) 6.391 8.437 ( -0.000 -10.290 -6.280) 12.055 8.463 ( -0.000 -3.175 -0.683) 3.247 8.526 ( -0.000 -4.308 -5.686) 7.134 8.587 ( 0.000 2.967 2.392) 3.811 8.884 ( -0.000 -1.485 -0.641) 1.617 8.911 ( 0.000 -0.584 2.547) 2.613 9.140 ( -0.000 1.235 -1.817) 2.197 9.456 ( -0.000 10.851 -9.727) 14.573 9.603 ( -0.000 -0.955 -3.966) 4.079 9.779 ( 0.000 1.009 -0.223) 1.033 9.834 ( -0.000 -1.884 -3.080) 3.610 10.030 ( -0.000 14.519 -12.079) 18.887 10.295 ( -0.000 11.620 -13.217) 17.598 10.432 ( 0.000 0.571 7.637) 7.659 10.948 ( 0.000 5.718 10.374) 11.845 11.825 ( 0.000 3.662 5.207) 6.366 11.972 ( 0.000 -1.388 23.417) 23.458 13.306 ( -0.000 -0.013 -7.439) 7.439 14.030 ( -0.000 -12.140 2.778) 12.454 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -4.632 12.401 20.025) 24.005 1.679 ( 10.025 9.562 18.683) 23.259 2.102 ( 2.384 -8.342 5.165) 10.097 2.387 ( -1.610 4.858 8.717) 10.108 3.058 ( 1.142 3.846 34.864) 35.094 3.200 ( -2.449 -3.625 -19.458) 19.944 3.385 ( 5.821 -0.104 -5.029) 7.693 3.685 ( 0.814 10.897 -5.966) 12.450 4.227 ( -5.037 -9.578 -17.867) 20.889 4.741 ( -1.407 -3.877 -12.876) 13.520 4.831 ( -0.284 -2.831 -2.629) 3.874 5.127 ( -5.634 -17.615 -1.145) 18.529 5.281 ( 5.245 -0.773 12.097) 13.208 5.955 ( -6.020 6.021 1.026) 8.576 7.195 ( -0.247 -7.798 3.427) 8.521 7.505 ( -11.968 4.766 9.464) 15.984 7.889 ( 9.223 4.052 9.010) 13.516 8.335 ( 1.016 -2.800 -5.134) 5.936 8.394 ( -2.860 -2.888 -2.946) 5.020 8.435 ( -1.682 -1.757 -5.655) 6.156 8.663 ( 2.862 2.704 3.080) 4.999 8.792 ( -2.488 -3.684 2.123) 4.927 8.972 ( 0.883 -0.392 -0.340) 1.024 9.169 ( 5.423 0.120 -2.733) 6.074 9.449 ( -0.317 -2.696 -4.525) 5.277 9.570 ( -0.646 3.234 -6.154) 6.982 9.699 ( -6.645 0.146 -2.207) 7.003 9.766 ( -5.951 -0.166 0.930) 6.026 10.202 ( 12.176 12.805 -17.536) 24.895 10.340 ( 4.460 9.108 -15.540) 18.557 10.548 ( 4.763 1.067 10.904) 11.947 11.117 ( 2.148 6.853 11.962) 13.952 11.904 ( 1.702 1.466 3.067) 3.802 12.109 ( -0.878 -1.068 19.713) 19.761 13.253 ( -0.009 -0.065 -6.799) 6.800 13.884 ( -5.607 -9.770 3.370) 11.758 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.314 9.086 16.895) 19.186 1.904 ( 2.427 -4.947 5.945) 8.106 2.166 ( 3.834 -1.877 8.982) 9.945 2.455 ( -4.170 4.874 7.505) 9.873 2.952 ( -4.927 -4.002 -15.293) 16.558 3.120 ( -3.262 -0.007 -0.494) 3.299 3.631 ( 9.731 2.261 7.257) 12.348 3.790 ( 4.543 6.296 2.892) 8.285 4.004 ( -1.295 -0.649 -9.691) 9.798 4.613 ( 1.417 -1.811 -15.026) 15.201 4.770 ( -3.055 -11.154 0.205) 11.567 4.877 ( -1.819 -4.447 -3.075) 5.704 5.455 ( 4.686 -0.857 13.275) 14.104 5.841 ( -12.731 2.061 1.090) 12.943 7.157 ( 0.778 -6.233 4.222) 7.568 7.439 ( -10.038 5.558 10.395) 15.483 8.111 ( 5.871 2.642 7.347) 9.769 8.263 ( -2.345 -4.062 -7.488) 8.836 8.310 ( -0.886 0.052 -3.434) 3.547 8.399 ( 1.593 2.652 -4.140) 5.168 8.757 ( 0.210 -2.644 0.378) 2.680 8.784 ( 4.640 2.066 5.093) 7.193 8.939 ( 1.040 -5.074 -3.396) 6.194 9.245 ( 3.168 0.528 -3.662) 4.870 9.373 ( -1.053 -1.584 -1.665) 2.528 9.535 ( -1.584 0.762 -3.624) 4.028 9.566 ( -9.470 3.254 -3.005) 10.455 9.678 ( -3.973 -1.861 6.170) 7.571 10.300 ( 5.360 2.681 -17.672) 18.660 10.439 ( 8.313 10.617 -14.224) 19.600 10.755 ( 6.789 2.333 12.303) 14.244 11.291 ( 1.638 3.513 11.069) 11.728 11.933 ( -0.207 -1.129 0.083) 1.150 12.215 ( -0.406 0.783 13.392) 13.421 13.208 ( -0.067 -0.172 -5.236) 5.240 13.729 ( -5.525 -6.198 2.631) 8.710 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 2.652 5.156 13.527) 14.718 1.850 ( -1.362 -12.115 3.343) 12.641 2.167 ( -5.457 -2.347 -2.814) 6.573 2.406 ( -10.405 2.042 3.786) 11.259 2.738 ( -5.448 -2.889 -9.300) 11.159 3.151 ( 4.794 3.453 2.826) 6.549 3.790 ( 9.139 1.794 -0.162) 9.314 3.951 ( 6.481 2.116 -1.587) 7.000 4.057 ( 4.137 4.796 5.284) 8.248 4.429 ( -6.568 -10.117 -10.499) 15.991 4.620 ( 2.627 -2.657 -8.905) 9.657 4.946 ( 6.414 5.008 -1.415) 8.260 5.528 ( -15.549 1.561 2.467) 15.820 5.661 ( -0.514 -4.734 12.342) 13.229 7.164 ( 2.116 -4.997 5.943) 8.048 7.426 ( -7.784 6.103 11.723) 15.338 8.092 ( -4.220 -4.167 -11.120) 12.603 8.261 ( 4.053 1.799 4.509) 6.324 8.314 ( 2.773 1.757 -2.334) 4.028 8.444 ( 2.637 3.156 -2.870) 5.015 8.700 ( -2.608 -2.718 -3.598) 5.209 8.880 ( 1.890 -7.633 1.074) 7.936 8.942 ( 6.783 3.376 0.017) 7.576 9.173 ( -7.307 2.371 -5.577) 9.493 9.385 ( -1.026 -3.632 4.055) 5.539 9.455 ( 0.905 0.031 -0.652) 1.116 9.498 ( -1.833 1.185 -0.213) 2.194 9.689 ( -2.105 3.307 7.126) 8.133 10.239 ( 1.134 -0.530 -15.839) 15.888 10.569 ( 6.200 7.306 -8.561) 12.850 10.974 ( 6.303 1.769 10.605) 12.463 11.390 ( 0.252 0.039 7.266) 7.270 11.869 ( -4.212 -3.000 -1.637) 5.424 12.306 ( 0.754 2.071 6.731) 7.082 13.172 ( -0.331 -0.378 -3.071) 3.112 13.619 ( -3.689 -3.143 1.133) 4.977 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -7.046 -15.459 4.656) 17.615 1.911 ( 0.450 -0.711 6.177) 6.234 1.998 ( -3.752 1.376 -4.772) 6.224 2.220 ( -16.205 -0.365 6.685) 17.533 2.573 ( -5.497 -1.537 -5.884) 8.198 3.340 ( 9.137 3.638 3.418) 10.411 4.012 ( 9.672 0.970 4.578) 10.745 4.088 ( 8.688 4.957 -6.413) 11.882 4.131 ( -4.878 -4.420 -7.523) 9.996 4.221 ( 5.251 0.664 4.019) 6.646 4.615 ( 5.156 0.716 -9.516) 10.847 5.087 ( -1.385 2.987 -5.130) 6.096 5.155 ( -17.013 0.366 0.331) 17.021 5.770 ( 3.317 -4.373 13.321) 14.407 7.208 ( 2.515 -4.531 7.188) 8.861 7.457 ( -6.113 5.602 12.329) 14.858 7.876 ( -5.569 -3.749 -13.769) 15.319 8.365 ( 2.511 1.151 3.191) 4.220 8.389 ( 6.446 0.205 -1.934) 6.733 8.502 ( 2.553 3.744 -2.469) 5.161 8.586 ( -2.810 -1.909 -5.844) 6.759 8.853 ( -0.161 -3.833 2.822) 4.763 9.003 ( -6.499 0.633 -3.632) 7.472 9.091 ( 4.822 3.689 -2.857) 6.710 9.352 ( -0.142 -4.975 5.716) 7.579 9.500 ( 0.275 2.361 -0.342) 2.401 9.538 ( 4.572 1.570 1.346) 5.018 9.752 ( -0.871 2.980 6.569) 7.266 10.118 ( -2.344 -2.592 -8.272) 8.980 10.675 ( 4.136 4.936 -2.294) 6.836 11.138 ( 4.293 0.258 5.363) 6.875 11.419 ( 0.734 -0.641 0.163) 0.989 11.715 ( -8.993 -3.987 0.819) 9.871 12.368 ( 0.892 1.605 0.749) 1.983 13.146 ( -0.776 -0.513 0.300) 0.978 13.552 ( -2.108 -1.251 -0.670) 2.541 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -10.044 -13.682 8.042) 18.782 1.835 ( -1.957 -2.187 -1.642) 3.363 1.969 ( -16.802 -2.886 7.243) 18.522 2.041 ( -3.373 1.927 9.281) 10.061 2.425 ( -8.413 -0.517 0.838) 8.470 3.544 ( 9.993 2.219 -1.923) 10.415 3.866 ( -7.212 -3.207 -9.449) 12.312 4.180 ( 8.822 2.888 -6.189) 11.157 4.349 ( 11.085 0.683 -2.481) 11.380 4.399 ( 11.839 3.679 0.295) 12.401 4.633 ( -14.411 -3.070 9.585) 17.577 4.707 ( -4.899 2.719 -4.056) 6.917 5.241 ( 6.784 7.147 -10.791) 14.613 5.859 ( 2.361 -5.925 11.388) 13.052 7.249 ( 1.121 -4.642 6.681) 8.212 7.468 ( -4.716 -0.141 3.336) 5.778 7.675 ( -6.272 1.454 -4.407) 7.802 8.415 ( 2.889 -0.868 -2.658) 4.020 8.475 ( 3.898 -1.481 0.407) 4.190 8.508 ( -0.714 1.361 -0.482) 1.611 8.568 ( 3.092 2.165 -5.162) 6.395 8.835 ( -3.789 1.283 4.064) 5.703 8.900 ( -1.266 -0.450 -3.954) 4.176 9.185 ( 4.166 3.691 -3.977) 6.841 9.369 ( 2.023 -4.160 7.170) 8.533 9.537 ( 2.038 2.305 -2.452) 3.934 9.623 ( 1.414 3.854 -1.533) 4.382 9.784 ( 1.531 -3.909 2.523) 4.898 10.037 ( -4.090 -0.259 7.354) 8.419 10.775 ( 2.353 2.653 4.087) 5.411 11.167 ( 0.088 -1.719 -9.254) 9.413 11.407 ( 1.953 0.206 -9.952) 10.144 11.542 ( -11.068 -3.459 13.433) 17.746 12.364 ( -0.584 0.471 -6.933) 6.973 13.157 ( -0.128 -0.090 7.974) 7.976 13.505 ( -1.249 -0.418 -2.687) 2.992 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -11.778 -11.722 13.624) 21.488 1.642 ( -21.490 -7.176 12.508) 25.880 1.871 ( 3.126 1.861 -0.131) 3.640 2.018 ( -12.946 3.462 19.515) 23.673 2.311 ( -7.644 -0.687 7.787) 10.933 3.666 ( 5.733 0.236 -11.710) 13.040 3.687 ( -2.319 1.373 -8.376) 8.799 4.113 ( -11.558 -5.594 -7.877) 15.064 4.405 ( 8.897 2.463 -5.520) 10.756 4.551 ( 7.332 -1.208 2.431) 7.818 4.710 ( 13.983 2.868 3.950) 14.810 4.849 ( 5.640 7.285 5.821) 10.898 5.318 ( 4.616 7.071 -14.865) 17.096 5.896 ( 1.099 -7.724 9.079) 11.970 7.229 ( -2.302 -3.466 0.277) 4.170 7.363 ( -0.227 -6.645 -1.707) 6.865 7.645 ( -6.830 6.579 9.699) 13.564 8.416 ( 1.683 -0.174 -3.784) 4.145 8.510 ( 2.571 2.662 -3.222) 4.907 8.553 ( -0.527 -0.753 3.808) 3.917 8.578 ( 4.300 -1.140 -6.213) 7.641 8.784 ( -3.167 0.040 -2.906) 4.299 8.900 ( 0.412 1.829 1.862) 2.643 9.237 ( 0.578 3.889 -3.517) 5.275 9.449 ( 4.357 -3.140 9.526) 10.936 9.555 ( 2.466 1.108 -7.046) 7.547 9.655 ( 1.162 3.447 -1.443) 3.913 9.805 ( 3.503 -6.291 4.193) 8.333 10.054 ( -5.069 1.095 14.719) 15.606 10.851 ( -0.904 -0.179 8.552) 8.601 10.967 ( -8.235 -2.435 -16.403) 18.515 11.312 ( -0.089 0.456 -24.892) 24.896 11.512 ( -5.103 -1.448 21.168) 21.823 12.230 ( -6.191 -0.423 -15.362) 16.568 13.299 ( 5.511 1.224 19.393) 20.198 13.459 ( -0.717 -0.108 -4.634) 4.691 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 13.392 13.902) 19.303 1.766 ( 0.000 1.733 17.203) 17.290 2.046 ( 0.000 -4.952 9.065) 10.330 2.513 ( 0.000 4.793 9.374) 10.528 3.041 ( -0.000 -4.134 -16.075) 16.598 3.249 ( -0.000 -0.820 -10.564) 10.595 3.374 ( 0.000 4.377 30.298) 30.612 3.737 ( -0.000 7.566 -6.825) 10.190 4.049 ( -0.000 -5.460 -15.277) 16.224 4.565 ( -0.000 -1.107 -21.335) 21.364 4.810 ( 0.000 -10.831 4.462) 11.715 4.991 ( -0.000 -16.992 -0.551) 17.001 5.312 ( 0.000 -0.103 13.207) 13.207 6.086 ( 0.000 7.122 -0.133) 7.123 7.147 ( 0.000 -7.067 3.393) 7.840 7.776 ( 0.000 1.873 8.796) 8.993 7.880 ( 0.000 7.077 12.256) 14.152 8.266 ( -0.000 -3.275 -4.276) 5.386 8.366 ( -0.000 -1.659 -4.524) 4.819 8.380 ( -0.000 -2.797 -3.481) 4.465 8.679 ( 0.000 3.056 1.171) 3.273 8.831 ( -0.000 -2.693 -0.444) 2.729 8.918 ( -0.000 -2.968 -1.672) 3.407 9.076 ( -0.000 -2.063 -2.130) 2.965 9.406 ( -0.000 -2.391 -1.997) 3.115 9.547 ( -0.000 0.035 -4.840) 4.840 9.755 ( 0.000 0.427 2.906) 2.937 9.887 ( -0.000 5.331 -1.775) 5.619 10.066 ( -0.000 13.839 -19.627) 24.016 10.286 ( -0.000 9.652 -15.465) 18.229 10.600 ( 0.000 1.682 11.813) 11.932 11.257 ( 0.000 7.354 10.511) 12.828 11.927 ( 0.000 -0.754 4.685) 4.746 12.234 ( 0.000 -1.259 15.653) 15.704 13.209 ( -0.000 -0.282 -4.795) 4.803 13.845 ( -0.000 -9.559 0.982) 9.609 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( -0.893 -7.373 9.782) 12.282 1.868 ( -2.673 4.583 9.666) 11.026 2.192 ( 2.899 3.086 12.614) 13.306 2.610 ( -2.107 4.300 7.965) 9.294 2.889 ( -2.489 -3.255 -9.037) 9.923 3.148 ( -2.755 0.306 -6.152) 6.747 3.577 ( 3.421 0.241 -1.595) 3.782 3.725 ( 4.879 -2.316 1.349) 5.567 4.010 ( -0.322 8.705 -2.694) 9.118 4.423 ( 1.897 -0.880 -20.417) 20.524 4.692 ( -1.597 -15.328 2.871) 15.676 4.850 ( -0.825 -6.391 1.270) 6.568 5.449 ( 4.638 -1.078 12.592) 13.462 6.074 ( -8.434 5.771 -0.720) 10.245 7.116 ( 0.645 -6.054 4.774) 7.737 7.749 ( -9.798 3.843 11.585) 15.652 8.103 ( 5.133 3.946 8.705) 10.849 8.179 ( -0.841 -4.934 -8.058) 9.486 8.315 ( -1.129 0.236 -2.660) 2.899 8.370 ( 2.061 0.795 -1.449) 2.642 8.729 ( 1.117 1.616 -1.330) 2.372 8.781 ( 0.114 -1.744 4.202) 4.551 8.830 ( 0.042 -6.538 -8.850) 11.003 9.133 ( 6.256 -0.239 -0.873) 6.321 9.364 ( -1.233 -2.129 -0.078) 2.461 9.511 ( 0.248 -1.493 -3.472) 3.787 9.765 ( -6.795 0.211 0.208) 6.801 9.805 ( -6.698 8.519 2.424) 11.104 10.134 ( 4.428 5.826 -15.019) 16.707 10.325 ( 6.207 11.425 -13.474) 18.724 10.750 ( 5.285 2.031 10.561) 11.983 11.383 ( 0.087 3.512 7.658) 8.426 11.939 ( -0.620 -2.803 4.002) 4.925 12.314 ( -0.598 0.440 9.323) 9.353 13.179 ( -0.116 -0.586 -1.975) 2.063 13.740 ( -2.491 -6.831 -0.385) 7.281 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 1.582 -14.746 5.862) 15.947 1.959 ( -3.789 7.150 13.374) 15.631 2.223 ( -5.648 -2.474 -0.906) 6.232 2.616 ( -6.637 2.381 6.842) 9.825 2.750 ( -5.412 -2.588 -5.174) 7.922 3.133 ( 2.205 2.647 1.210) 3.651 3.613 ( 9.997 -2.304 -3.772) 10.931 3.860 ( 6.085 3.881 -1.172) 7.312 4.076 ( 0.750 4.812 -0.504) 4.896 4.293 ( 0.236 -2.411 -18.220) 18.380 4.548 ( -1.666 -9.479 3.986) 10.416 4.874 ( 5.146 1.862 -1.753) 5.747 5.603 ( 5.397 -3.232 11.079) 12.740 5.904 ( -16.554 3.506 -0.429) 16.926 7.125 ( 1.916 -4.995 6.668) 8.549 7.719 ( -8.880 4.262 12.807) 16.157 8.020 ( -2.975 -4.259 -12.117) 13.184 8.240 ( 2.805 1.638 3.346) 4.663 8.308 ( 0.581 1.653 -0.266) 1.772 8.430 ( 2.051 2.914 1.625) 3.917 8.664 ( -1.637 -5.103 -7.498) 9.216 8.758 ( 3.299 -3.096 -2.866) 5.356 8.880 ( 5.508 1.294 3.361) 6.581 9.199 ( 2.105 0.477 -3.572) 4.174 9.342 ( 0.692 -0.938 1.084) 1.592 9.474 ( -0.260 -3.439 -1.513) 3.766 9.594 ( -9.907 2.254 -0.663) 10.182 9.855 ( -4.049 5.550 8.453) 10.893 10.109 ( 1.884 2.616 -13.086) 13.478 10.479 ( 7.382 9.437 -7.681) 14.232 10.942 ( 6.637 0.521 8.751) 10.995 11.427 ( -0.825 -0.678 2.454) 2.676 11.906 ( -2.738 -3.580 3.553) 5.739 12.360 ( -0.481 1.892 2.671) 3.308 13.165 ( -0.353 -0.808 1.137) 1.439 13.637 ( -2.509 -3.577 -1.760) 4.710 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -1.280 -13.847 7.598) 15.847 1.999 ( -9.772 -3.355 -6.365) 12.135 2.066 ( -1.597 3.876 10.186) 11.015 2.521 ( -12.678 -2.208 8.137) 15.226 2.623 ( -3.977 1.353 -0.288) 4.211 3.249 ( 6.209 1.538 1.836) 6.655 3.809 ( 14.197 -1.370 -0.781) 14.285 3.972 ( 5.721 4.947 -7.918) 10.950 4.100 ( -1.565 -0.391 -7.760) 7.926 4.151 ( 1.929 -0.623 -4.592) 5.020 4.539 ( 2.311 -0.177 4.254) 4.845 4.991 ( 6.979 5.542 -6.736) 11.171 5.577 ( -24.062 0.900 0.629) 24.087 5.720 ( 5.361 -6.931 8.993) 12.556 7.173 ( 2.637 -4.485 7.693) 9.287 7.679 ( -7.147 -0.847 1.832) 7.426 7.862 ( -4.702 1.747 -2.879) 5.784 8.312 ( 3.091 0.950 0.620) 3.293 8.347 ( 1.926 0.866 -0.704) 2.226 8.504 ( 1.111 2.978 2.904) 4.306 8.546 ( -0.391 -2.337 -7.457) 7.824 8.785 ( 4.044 -2.200 -0.872) 4.686 9.004 ( 4.727 1.467 1.803) 5.267 9.146 ( -6.205 2.669 -4.834) 8.306 9.347 ( -0.889 -4.236 2.890) 5.204 9.428 ( 2.422 -0.782 -1.457) 2.932 9.548 ( 0.625 1.190 2.222) 2.597 9.839 ( -3.783 0.680 -4.055) 5.587 10.120 ( -0.480 3.482 5.675) 6.675 10.634 ( 5.902 6.764 -2.413) 9.296 11.081 ( 4.550 -2.127 3.381) 6.055 11.388 ( -0.843 -1.855 -4.898) 5.305 11.837 ( -5.504 -2.891 6.585) 9.056 12.369 ( -0.245 1.414 -3.456) 3.742 13.171 ( -0.455 -0.640 4.814) 4.878 13.559 ( -1.815 -1.214 -3.367) 4.013 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -6.896 -9.648 8.982) 14.877 1.809 ( -2.119 -1.209 -6.802) 7.226 2.131 ( -4.025 0.770 9.060) 9.944 2.324 ( -12.413 -3.131 9.062) 15.684 2.602 ( -6.323 2.474 11.562) 13.408 3.368 ( 7.985 -0.722 -4.821) 9.356 3.865 ( -2.541 -0.219 -12.766) 13.018 4.005 ( 7.426 1.511 -9.058) 11.810 4.153 ( 8.602 0.517 -1.354) 8.723 4.231 ( 8.650 0.991 -2.411) 9.034 4.677 ( 4.766 5.771 8.813) 11.562 5.063 ( -8.475 3.697 -5.910) 10.973 5.183 ( -12.382 2.262 -1.108) 12.636 5.781 ( 5.091 -10.380 6.912) 13.470 7.224 ( 1.984 -4.836 7.314) 8.990 7.480 ( -5.747 -4.913 -11.855) 14.061 7.862 ( -5.739 6.100 10.516) 13.444 8.346 ( 1.624 -0.872 -3.936) 4.346 8.392 ( 4.088 -0.094 1.004) 4.211 8.509 ( 0.575 2.651 -5.514) 6.145 8.564 ( 0.102 2.101 3.152) 3.789 8.833 ( 3.783 -0.994 -0.629) 3.962 8.985 ( -8.357 1.651 -1.505) 8.650 9.129 ( 4.464 2.994 -0.376) 5.388 9.333 ( 1.574 -4.497 4.842) 6.793 9.470 ( 3.355 1.360 -4.823) 6.030 9.615 ( 3.335 0.634 1.263) 3.622 9.724 ( -1.485 -4.496 -5.750) 7.448 10.209 ( -3.477 3.691 16.218) 16.992 10.781 ( 4.741 4.268 3.283) 7.174 11.076 ( -0.070 -4.307 -6.909) 8.142 11.303 ( -0.137 -0.776 -12.784) 12.809 11.777 ( -7.372 -1.563 13.906) 15.817 12.324 ( -0.820 0.343 -9.151) 9.194 13.217 ( 0.565 -0.133 9.590) 9.608 13.496 ( -1.361 -0.131 -5.155) 5.333 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -9.225 -4.885 10.762) 14.993 1.804 ( 3.925 2.419 -3.756) 5.947 1.994 ( -15.220 -1.964 9.177) 17.881 2.262 ( -3.690 -2.303 12.900) 13.614 2.618 ( -9.166 2.989 21.805) 23.841 3.422 ( 8.234 -2.347 -14.249) 16.624 3.726 ( -5.059 4.379 -10.925) 12.811 4.053 ( 3.879 -1.277 -10.265) 11.048 4.223 ( 5.507 -2.207 -8.001) 9.960 4.440 ( 13.957 2.080 0.014) 14.111 4.721 ( -15.087 0.144 3.873) 15.577 4.929 ( 3.149 6.100 16.336) 17.720 5.211 ( 4.248 8.138 -14.369) 17.051 5.794 ( 4.953 -13.123 5.420) 15.038 7.226 ( -1.964 -3.739 -0.693) 4.280 7.291 ( -0.741 -5.816 -2.853) 6.520 7.898 ( -6.244 5.729 10.936) 13.835 8.340 ( 2.775 -1.250 -4.276) 5.248 8.481 ( 3.837 2.379 0.867) 4.597 8.496 ( -0.328 2.751 -6.890) 7.427 8.592 ( -1.060 0.548 3.893) 4.072 8.829 ( -3.937 0.369 -4.140) 5.725 8.915 ( 0.513 0.795 2.313) 2.499 9.232 ( 3.174 3.826 -0.086) 4.972 9.382 ( 4.344 -4.006 5.561) 8.115 9.478 ( 2.249 -0.514 -5.786) 6.229 9.624 ( 0.868 0.006 -5.170) 5.242 9.700 ( 4.084 -5.671 1.886) 7.239 10.295 ( -5.559 2.976 19.407) 20.406 10.912 ( 1.144 1.918 -9.737) 9.990 10.924 ( -2.663 -3.699 4.095) 6.127 11.166 ( -1.959 0.517 -21.393) 21.488 11.761 ( -7.158 -0.613 19.074) 20.382 12.215 ( -3.106 0.401 -12.450) 12.838 13.340 ( 4.143 0.016 13.881) 14.486 13.433 ( -1.011 0.162 -6.734) 6.811 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.000 -15.380 6.034) 16.521 2.062 ( 0.000 6.555 9.094) 11.210 2.298 ( 0.000 2.336 10.813) 11.063 2.720 ( 0.000 3.459 5.069) 6.137 2.852 ( -0.000 -1.594 -0.126) 1.599 3.141 ( -0.000 1.058 -2.654) 2.857 3.432 ( -0.000 -6.152 -12.121) 13.593 3.723 ( 0.000 2.598 4.112) 4.864 4.095 ( -0.000 10.020 -3.076) 10.481 4.263 ( -0.000 0.674 -18.712) 18.724 4.585 ( 0.000 -13.487 4.617) 14.256 4.793 ( 0.000 -7.311 1.856) 7.543 5.483 ( 0.000 -0.677 9.356) 9.381 6.196 ( -0.000 5.790 -1.974) 6.117 7.093 ( 0.000 -5.829 6.929) 9.055 7.937 ( 0.000 -0.246 9.340) 9.343 8.080 ( -0.000 -4.200 -8.134) 9.155 8.169 ( 0.000 4.128 8.484) 9.435 8.322 ( -0.000 0.867 -1.876) 2.066 8.346 ( 0.000 2.140 2.451) 3.253 8.680 ( -0.000 -7.207 -12.919) 14.793 8.732 ( -0.000 2.413 -1.233) 2.710 8.779 ( 0.000 -2.885 1.102) 3.088 9.077 ( 0.000 0.038 1.587) 1.587 9.366 ( 0.000 -1.164 1.586) 1.968 9.467 ( -0.000 -1.740 -3.135) 3.585 9.834 ( 0.000 0.910 1.111) 1.436 9.972 ( 0.000 3.818 2.042) 4.330 10.075 ( -0.000 11.292 -11.865) 16.379 10.275 ( -0.000 11.174 -11.695) 16.175 10.793 ( 0.000 1.233 10.015) 10.090 11.446 ( 0.000 0.322 3.491) 3.506 11.945 ( 0.000 -4.079 5.204) 6.612 12.375 ( 0.000 1.131 3.805) 3.969 13.171 ( 0.000 -1.006 1.513) 1.817 13.687 ( -0.000 -5.388 -2.427) 5.910 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 1.544 -13.796 7.590) 15.821 2.148 ( -2.018 2.973 7.631) 8.435 2.300 ( -5.264 -1.949 0.312) 5.622 2.729 ( -2.067 0.796 -3.784) 4.385 2.829 ( -5.119 -1.078 8.209) 9.734 3.159 ( -0.354 1.992 4.942) 5.340 3.401 ( 7.522 -1.805 -1.366) 7.855 3.779 ( 4.576 1.665 -6.096) 7.803 4.133 ( -2.454 7.095 -3.866) 8.445 4.158 ( 0.466 1.891 -15.428) 15.550 4.521 ( 0.023 -7.639 7.487) 10.697 4.780 ( 4.280 -2.456 -0.510) 4.961 5.548 ( 3.509 -3.910 4.980) 7.239 6.155 ( -8.876 4.492 -2.410) 10.236 7.105 ( 1.018 -5.296 9.066) 10.549 7.892 ( -4.004 -4.492 -5.016) 7.833 8.016 ( -4.084 1.971 5.467) 7.103 8.239 ( 1.494 0.331 2.131) 2.623 8.313 ( -0.312 0.989 -0.793) 1.305 8.453 ( 2.393 4.233 5.859) 7.614 8.527 ( 1.335 -5.502 -12.338) 13.575 8.715 ( -1.251 0.069 -2.030) 2.385 8.818 ( 4.874 -0.229 2.559) 5.510 9.121 ( 3.735 -0.185 -0.650) 3.796 9.365 ( -0.972 0.092 2.294) 2.493 9.428 ( -0.309 -2.328 -1.917) 3.031 9.764 ( -7.363 0.831 -2.508) 7.822 9.978 ( -3.809 1.257 -4.081) 5.722 10.104 ( 0.051 9.838 0.634) 9.858 10.400 ( 6.677 10.806 -5.883) 13.999 10.907 ( 4.212 -1.282 9.169) 10.171 11.432 ( -1.060 -2.754 -1.674) 3.393 11.936 ( -1.007 -3.985 5.924) 7.210 12.388 ( -0.572 1.198 -2.266) 2.626 13.182 ( -0.146 -1.099 4.689) 4.818 13.612 ( -1.012 -2.791 -4.033) 5.008 ======================= Grid point 125 (49/85) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 1.620 -9.812 8.771) 13.261 2.051 ( -8.905 -5.271 -8.349) 13.296 2.239 ( -3.054 1.728 9.617) 10.237 2.616 ( -4.261 -1.659 -8.276) 9.455 2.816 ( -6.550 0.578 16.569) 17.826 3.209 ( 0.785 -0.156 3.022) 3.126 3.575 ( 10.843 0.764 1.758) 11.011 3.821 ( 6.982 0.697 -12.624) 14.443 4.091 ( -0.980 3.630 -8.032) 8.869 4.119 ( -1.664 3.798 -3.060) 5.153 4.559 ( 1.968 -0.629 10.408) 10.612 4.872 ( 7.269 3.702 -4.873) 9.503 5.585 ( 5.436 -9.144 1.580) 10.754 5.946 ( -17.441 1.847 -2.108) 17.665 7.150 ( 1.821 -4.803 9.609) 10.896 7.693 ( -6.203 -4.405 -12.001) 14.209 8.034 ( -4.426 3.762 10.668) 12.147 8.281 ( 2.868 -1.270 0.039) 3.137 8.307 ( 0.651 -0.072 -2.917) 2.990 8.451 ( 2.787 -0.519 -7.198) 7.736 8.567 ( -0.183 4.513 6.148) 7.629 8.701 ( 2.034 -0.608 -2.298) 3.128 8.936 ( 6.127 -0.467 3.301) 6.976 9.168 ( 2.095 1.548 -3.175) 4.107 9.374 ( -0.687 1.457 1.687) 2.332 9.379 ( -1.155 -3.122 -0.979) 3.470 9.625 ( -6.895 0.054 0.580) 6.920 9.842 ( -4.947 -0.473 -10.098) 11.255 10.259 ( 0.844 7.201 12.813) 14.722 10.572 ( 6.543 8.066 -3.768) 11.049 11.006 ( 3.723 -4.852 5.570) 8.272 11.342 ( -1.769 -3.233 -7.445) 8.307 11.930 ( -1.928 -2.488 8.766) 9.314 12.345 ( -0.712 -0.042 -7.881) 7.914 13.214 ( -0.087 -0.772 7.457) 7.497 13.543 ( -1.212 -0.500 -5.665) 5.815 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -1.056 -4.517 9.165) 10.272 1.788 ( -5.804 -3.664 -10.230) 12.320 2.279 ( -2.572 -0.303 10.459) 10.774 2.459 ( -5.917 -2.365 -5.023) 8.114 2.850 ( -6.271 1.008 20.068) 21.049 3.210 ( 3.002 -2.867 -7.407) 8.491 3.744 ( 7.152 1.415 -2.749) 7.792 3.843 ( 5.335 2.163 -12.974) 14.194 4.098 ( 0.427 3.855 0.216) 3.885 4.130 ( 2.457 1.728 -1.809) 3.506 4.731 ( 5.176 5.083 13.464) 15.294 4.996 ( 6.322 7.416 -9.567) 13.656 5.563 ( -7.376 -8.619 1.704) 11.471 5.604 ( -9.190 -6.300 -1.725) 11.275 7.201 ( 1.665 -4.958 8.766) 10.207 7.445 ( -6.565 -4.163 -12.756) 14.938 8.079 ( -4.250 4.049 10.159) 11.733 8.262 ( 2.265 -2.408 -6.658) 7.433 8.361 ( 3.020 1.379 3.906) 5.126 8.471 ( 2.140 3.158 -5.271) 6.507 8.636 ( -1.305 3.578 5.599) 6.772 8.734 ( 4.277 -0.873 -2.510) 5.036 9.054 ( 5.925 -0.965 3.214) 6.809 9.141 ( -5.963 3.814 -4.389) 8.329 9.322 ( -1.480 -2.629 3.629) 4.720 9.399 ( 2.039 1.064 -2.970) 3.757 9.579 ( 0.608 -1.812 2.449) 3.106 9.682 ( -3.910 -1.967 -8.009) 9.126 10.429 ( -1.670 5.050 17.954) 18.725 10.724 ( 7.019 5.407 -5.031) 10.189 11.003 ( -0.185 -6.919 2.383) 7.320 11.214 ( -1.590 -1.699 -12.634) 12.846 11.953 ( -2.987 -0.982 13.406) 13.770 12.255 ( -0.405 -1.165 -12.051) 12.114 13.274 ( 0.621 -0.434 9.631) 9.661 13.475 ( -1.349 0.617 -7.359) 7.507 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -6.287 1.387 7.891) 10.184 1.710 ( 5.106 0.203 -5.461) 7.478 2.245 ( -9.283 -0.568 4.842) 10.485 2.342 ( -1.247 -4.993 4.344) 6.735 2.909 ( -5.459 0.860 20.671) 21.397 3.158 ( 5.585 -4.080 -16.752) 18.124 3.782 ( -2.569 6.053 -4.114) 7.756 3.894 ( 6.305 1.885 -8.313) 10.602 4.135 ( -0.331 1.047 -0.032) 1.098 4.236 ( 10.163 0.634 -0.347) 10.189 4.968 ( -1.568 8.318 5.325) 10.000 5.068 ( 2.927 6.305 -4.954) 8.536 5.217 ( -15.046 0.256 3.770) 15.513 5.552 ( 8.040 -17.491 0.033) 19.250 7.222 ( -2.451 -3.647 -0.356) 4.408 7.240 ( -1.274 -4.824 -1.279) 5.150 8.107 ( -4.551 3.409 8.191) 9.971 8.242 ( 3.021 -1.846 -5.329) 6.398 8.472 ( 2.517 3.956 2.046) 5.115 8.485 ( 0.810 3.506 -4.359) 5.652 8.665 ( -2.886 2.547 3.357) 5.108 8.781 ( 4.685 -1.799 -2.503) 5.608 9.015 ( -8.282 3.427 -0.904) 9.008 9.177 ( 7.047 -1.825 2.697) 7.763 9.338 ( 1.296 -2.084 5.746) 6.248 9.384 ( 0.787 -1.986 -7.206) 7.516 9.586 ( -0.969 0.246 -4.257) 4.373 9.610 ( 2.774 -2.678 1.917) 4.306 10.555 ( -4.209 3.539 19.138) 19.912 10.771 ( 2.851 -0.593 -17.673) 17.912 10.992 ( 0.461 -1.996 13.635) 13.788 11.068 ( -2.319 0.012 -16.881) 17.039 11.991 ( -4.811 0.010 15.841) 16.556 12.145 ( 0.062 -1.258 -13.289) 13.348 13.369 ( 2.492 -0.555 10.657) 10.958 13.401 ( -1.324 0.748 -8.610) 8.743 ======================= Grid point 133 (52/85) ======================= q-point: (-0.44 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 -10.087 8.912) 13.460 2.214 ( 0.000 -1.736 4.883) 5.182 2.300 ( -0.000 -3.936 -5.634) 6.873 2.681 ( -0.000 -0.940 -12.025) 12.062 2.947 ( 0.000 -0.926 13.851) 13.881 3.255 ( 0.000 1.731 12.726) 12.843 3.372 ( 0.000 3.354 7.518) 8.233 3.646 ( -0.000 -2.018 -16.513) 16.636 4.095 ( -0.000 5.995 -11.096) 12.612 4.217 ( -0.000 7.900 -2.877) 8.407 4.514 ( 0.000 -4.119 8.031) 9.025 4.708 ( 0.000 -2.984 1.646) 3.408 5.480 ( -0.000 -6.250 -2.191) 6.623 6.246 ( -0.000 3.150 -4.037) 5.120 7.120 ( 0.000 -5.381 11.364) 12.574 7.829 ( -0.000 -2.772 -9.237) 9.644 8.126 ( 0.000 0.542 9.343) 9.359 8.206 ( -0.000 -3.374 -4.762) 5.836 8.329 ( 0.000 1.079 0.877) 1.390 8.356 ( -0.000 -2.518 -10.680) 10.973 8.556 ( 0.000 6.085 7.721) 9.830 8.750 ( -0.000 2.421 -1.948) 3.107 8.757 ( 0.000 -1.701 2.260) 2.828 9.080 ( -0.000 -1.152 -0.035) 1.152 9.378 ( 0.000 -0.985 0.243) 1.014 9.427 ( 0.000 0.500 1.875) 1.940 9.784 ( -0.000 -0.567 -6.761) 6.785 10.031 ( -0.000 0.526 -0.969) 1.102 10.169 ( -0.000 9.716 -4.116) 10.552 10.443 ( 0.000 11.278 2.862) 11.636 10.915 ( 0.000 -4.272 9.892) 10.775 11.380 ( -0.000 -4.480 -5.329) 6.962 11.953 ( 0.000 -3.518 7.455) 8.244 12.362 ( -0.000 -0.452 -7.763) 7.776 13.216 ( 0.000 -1.050 7.271) 7.347 13.565 ( -0.000 -0.882 -5.867) 5.933 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 1.623 -5.102 8.477) 10.026 2.082 ( -8.340 -7.137 -7.322) 13.195 2.266 ( 2.847 -4.307 0.384) 5.177 2.573 ( -1.044 -0.713 -11.624) 11.692 3.027 ( -3.293 0.108 17.759) 18.062 3.261 ( -5.622 -2.009 -2.411) 6.438 3.499 ( 6.438 1.487 1.080) 6.695 3.618 ( 5.938 2.254 0.048) 6.352 4.112 ( -0.259 9.540 -5.041) 10.793 4.210 ( -5.177 3.948 -0.933) 6.577 4.586 ( 3.909 0.142 8.398) 9.264 4.766 ( 5.325 2.045 1.499) 5.898 5.392 ( 3.233 -10.269 -7.235) 12.971 6.158 ( -8.806 0.795 -4.829) 10.074 7.159 ( 0.621 -5.121 11.748) 12.830 7.682 ( -6.179 -2.119 -11.018) 12.809 8.123 ( 3.792 -4.390 -10.252) 11.779 8.191 ( -0.568 0.581 7.700) 7.743 8.308 ( -0.239 1.338 0.598) 1.485 8.381 ( 2.465 1.800 -0.216) 3.060 8.654 ( 0.876 3.879 1.240) 4.165 8.701 ( -3.393 1.632 2.371) 4.449 8.852 ( 5.224 -0.295 3.506) 6.299 9.100 ( 3.961 -0.068 -1.807) 4.354 9.362 ( -0.849 -1.027 0.672) 1.493 9.444 ( -1.515 2.007 2.587) 3.608 9.694 ( -3.477 -0.942 -6.354) 7.304 9.917 ( -8.983 1.017 -4.552) 10.122 10.322 ( 7.209 6.870 1.705) 10.103 10.583 ( 0.647 8.154 4.582) 9.375 10.950 ( 2.097 -7.446 9.609) 12.336 11.272 ( -1.256 -4.437 -8.754) 9.895 11.986 ( 0.065 -2.338 9.913) 10.185 12.269 ( -0.268 -2.479 -12.553) 12.798 13.266 ( 0.059 -0.811 8.751) 8.788 13.512 ( -0.659 1.131 -7.684) 7.795 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 1.898 -1.924 4.815) 5.521 1.793 ( -8.179 -6.073 -8.162) 13.053 2.269 ( 3.784 -6.636 -0.768) 7.678 2.465 ( -2.500 -1.132 -8.093) 8.545 3.065 ( -1.013 -3.632 -10.514) 11.170 3.112 ( -4.642 0.754 10.297) 11.320 3.633 ( 7.401 -0.629 2.963) 7.997 3.776 ( 1.997 6.079 7.521) 9.874 4.151 ( -3.526 1.659 -0.268) 3.907 4.184 ( -1.696 10.472 0.195) 10.611 4.764 ( 7.430 2.789 9.268) 12.202 4.912 ( 5.393 6.613 -0.297) 8.538 5.291 ( 6.188 -14.066 -9.018) 17.818 5.902 ( -16.504 -1.283 -4.134) 17.062 7.203 ( 0.641 -5.013 10.467) 11.623 7.446 ( -7.881 -2.907 -11.308) 14.087 8.101 ( 5.795 -3.035 -9.458) 11.499 8.233 ( -2.450 1.975 6.330) 7.069 8.362 ( 2.296 1.640 5.185) 5.903 8.437 ( 2.011 2.893 -1.721) 3.921 8.652 ( 1.105 -0.304 -3.156) 3.358 8.750 ( -0.893 4.356 5.243) 6.875 8.945 ( 5.121 -3.195 2.414) 6.500 9.170 ( 3.028 3.583 -3.109) 5.627 9.353 ( -0.869 0.144 2.863) 2.995 9.434 ( -3.928 2.463 -1.021) 4.748 9.589 ( -2.485 -1.775 -0.670) 3.127 9.735 ( -8.552 -0.025 -3.665) 9.304 10.518 ( 8.448 3.639 -2.923) 9.652 10.674 ( -1.290 3.889 6.895) 8.021 10.982 ( 1.267 -6.542 12.106) 13.818 11.134 ( -1.814 -2.900 -11.367) 11.871 12.048 ( 0.581 -2.251 9.703) 9.977 12.140 ( 0.124 -2.978 -12.627) 12.974 13.328 ( 0.443 -0.672 9.178) 9.213 13.450 ( -1.351 2.142 -9.515) 9.846 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 0.000 -1.060 6.419) 6.506 2.047 ( -0.000 -7.933 -11.316) 13.819 2.132 ( -0.000 -9.449 0.000) 9.449 2.487 ( -0.000 -1.225 -10.814) 10.883 3.111 ( -0.000 -6.966 -35.464) 36.142 3.200 ( 0.000 2.060 18.803) 18.916 3.473 ( 0.000 -2.395 16.038) 16.216 3.734 ( 0.000 9.269 14.874) 17.526 4.213 ( 0.000 13.430 -0.013) 13.430 4.305 ( 0.000 1.303 1.626) 2.084 4.560 ( 0.000 1.419 0.947) 1.706 4.803 ( 0.000 3.647 10.918) 11.511 5.184 ( -0.000 -10.155 -14.068) 17.351 6.192 ( -0.000 -0.501 -6.492) 6.511 7.193 ( 0.000 -5.168 12.280) 13.324 7.670 ( -0.000 -0.466 -9.062) 9.074 7.913 ( -0.000 -5.062 -16.112) 16.889 8.266 ( 0.000 0.885 8.173) 8.221 8.332 ( 0.000 1.764 1.580) 2.368 8.399 ( 0.000 2.442 3.465) 4.239 8.660 ( -0.000 1.864 -4.292) 4.679 8.784 ( 0.000 0.071 3.619) 3.619 8.851 ( 0.000 3.332 5.509) 6.438 9.037 ( -0.000 -0.704 -1.384) 1.552 9.380 ( 0.000 0.133 2.910) 2.913 9.494 ( 0.000 2.120 1.869) 2.826 9.666 ( -0.000 0.054 -7.150) 7.150 9.994 ( -0.000 -0.257 -3.639) 3.648 10.278 ( -0.000 6.430 -6.686) 9.276 10.710 ( 0.000 5.604 8.970) 10.577 10.937 ( 0.000 -9.046 15.254) 17.735 11.170 ( -0.000 -4.703 -9.564) 10.657 12.039 ( 0.000 -2.346 11.503) 11.740 12.125 ( -0.000 -4.982 -16.797) 17.520 13.322 ( 0.000 -0.786 8.906) 8.940 13.476 ( -0.000 3.128 -9.869) 10.353 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -1.055 -3.895 -1.988) 4.499 1.817 ( -5.928 -4.945 -4.087) 8.735 2.079 ( 4.823 -11.284 -4.126) 12.947 2.390 ( 0.050 -3.055 -11.212) 11.621 2.794 ( 3.381 -7.719 -33.638) 34.677 3.337 ( -3.280 4.356 17.288) 18.127 3.584 ( 3.440 -3.383 13.463) 14.301 3.935 ( -0.705 9.174 14.014) 16.765 4.256 ( -5.468 -0.860 3.954) 6.802 4.351 ( -1.688 14.493 1.965) 14.722 4.662 ( 7.113 0.248 0.934) 7.179 4.962 ( 2.452 6.265 8.937) 11.186 5.007 ( 3.519 -6.736 -13.844) 15.793 6.058 ( -8.411 -1.736 -6.947) 11.046 7.228 ( -0.060 -5.010 10.674) 11.792 7.488 ( -8.865 -2.206 -9.582) 13.239 7.863 ( 8.661 -2.984 -12.636) 15.607 8.319 ( -1.115 1.434 5.484) 5.777 8.392 ( 1.818 2.195 5.589) 6.274 8.448 ( -0.284 2.712 2.522) 3.714 8.626 ( -0.863 0.558 -5.133) 5.235 8.801 ( -0.072 -1.199 3.916) 4.096 8.898 ( 1.211 0.426 0.460) 1.363 9.114 ( 5.423 3.809 1.298) 6.753 9.410 ( -0.839 1.419 5.414) 5.659 9.499 ( -2.603 2.358 -2.762) 4.468 9.612 ( -1.391 0.677 -1.930) 2.474 9.869 ( -8.862 -0.059 -3.847) 9.661 10.327 ( 7.032 1.155 -13.872) 15.595 10.806 ( -0.843 1.717 11.805) 11.959 11.007 ( 1.278 -5.128 16.357) 17.189 11.052 ( -0.458 -4.578 -5.368) 7.070 11.935 ( 0.356 -6.388 -18.311) 19.397 12.119 ( 1.756 -2.714 11.813) 12.248 13.379 ( 0.228 -0.764 8.158) 8.197 13.424 ( -1.108 4.292 -12.273) 13.049 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.000 -10.803 -9.853) 14.622 1.838 ( 0.000 1.807 0.206) 1.819 1.860 ( -0.000 -18.307 -2.432) 18.467 2.218 ( -0.000 -7.052 -27.192) 28.091 2.436 ( -0.000 -8.792 -20.525) 22.329 3.538 ( 0.000 5.816 15.434) 16.493 3.616 ( 0.000 -3.801 12.333) 12.905 4.119 ( 0.000 2.538 11.667) 11.940 4.316 ( 0.000 -2.297 7.557) 7.898 4.506 ( 0.000 11.994 0.347) 11.999 4.669 ( 0.000 9.115 2.897) 9.564 4.811 ( -0.000 2.066 -19.292) 19.402 5.104 ( 0.000 6.849 14.728) 16.243 6.053 ( -0.000 -2.288 -8.609) 8.908 7.251 ( 0.000 -4.830 8.042) 9.382 7.538 ( -0.000 -1.738 -5.482) 5.751 7.608 ( -0.000 -3.375 -13.835) 14.241 8.386 ( 0.000 0.464 5.830) 5.848 8.427 ( 0.000 3.502 4.209) 5.476 8.522 ( 0.000 2.470 7.503) 7.899 8.599 ( -0.000 0.215 -5.727) 5.731 8.837 ( -0.000 -2.248 -4.894) 5.386 8.848 ( 0.000 0.814 3.162) 3.265 9.133 ( 0.000 4.236 5.589) 7.013 9.479 ( 0.000 2.371 6.595) 7.008 9.530 ( -0.000 1.820 -3.127) 3.618 9.608 ( -0.000 2.656 -4.045) 4.840 9.928 ( -0.000 -0.363 -4.398) 4.413 10.144 ( -0.000 -1.586 -16.122) 16.200 10.881 ( 0.000 0.276 3.582) 3.593 10.963 ( -0.000 -6.523 -0.390) 6.534 11.124 ( 0.000 -3.650 27.418) 27.660 11.718 ( -0.000 -6.730 -21.453) 22.484 12.155 ( 0.000 -5.075 13.637) 14.551 13.385 ( -0.000 6.088 -16.034) 17.151 13.423 ( 0.000 -0.743 6.603) 6.644 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 -0.000 28.614) 28.614 1.269 ( 0.000 -0.000 28.614) 28.614 2.273 ( 0.000 -0.000 6.685) 6.685 2.273 ( 0.000 -0.000 6.685) 6.685 2.938 ( 0.000 -0.000 51.759) 51.759 3.294 ( -0.000 0.000 -21.592) 21.592 3.425 ( -0.000 0.000 -8.098) 8.098 3.425 ( -0.000 0.000 -8.098) 8.098 4.596 ( -0.000 0.000 -23.317) 23.317 4.596 ( -0.000 0.000 -23.317) 23.317 5.105 ( 0.000 -0.000 8.924) 8.924 5.105 ( 0.000 -0.000 8.924) 8.924 5.699 ( -0.000 0.000 -0.283) 0.283 5.699 ( 0.000 0.000 -0.283) 0.283 7.514 ( 0.000 -0.000 8.979) 8.979 7.514 ( 0.000 -0.000 8.979) 8.979 7.597 ( 0.000 -0.000 1.988) 1.988 8.531 ( -0.000 -0.000 0.454) 0.454 8.531 ( -0.000 -0.000 0.454) 0.454 8.532 ( -0.000 0.000 -6.467) 6.467 8.580 ( -0.000 0.000 -14.859) 14.859 8.919 ( 0.000 -0.000 0.653) 0.653 8.919 ( 0.000 -0.000 0.653) 0.653 9.097 ( -0.000 0.000 -0.928) 0.928 9.097 ( -0.000 0.000 -0.928) 0.928 9.661 ( -0.000 0.000 -2.684) 2.684 9.661 ( 0.000 0.000 -2.684) 2.684 9.918 ( -0.000 0.000 -1.944) 1.944 9.918 ( -0.000 0.000 -1.944) 1.944 10.014 ( -0.000 0.000 -16.467) 16.467 10.491 ( 0.000 -0.000 8.769) 8.769 10.957 ( 0.000 -0.000 9.301) 9.301 11.856 ( 0.000 -0.000 10.682) 10.682 12.158 ( 0.000 -0.000 22.096) 22.096 13.255 ( -0.000 0.000 -6.465) 6.465 14.143 ( -0.000 0.000 -4.102) 4.102 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -1.147 -0.662 26.257) 26.290 1.680 ( 10.868 6.275 24.311) 27.359 2.260 ( -2.014 -1.163 6.397) 6.806 2.376 ( 1.100 0.635 8.528) 8.623 3.120 ( -2.883 -1.665 -16.609) 16.939 3.228 ( -3.698 -2.135 9.516) 10.430 3.402 ( 6.496 3.751 20.049) 21.406 3.477 ( 5.423 3.131 -7.232) 9.567 4.235 ( -8.460 -4.884 -21.737) 23.831 4.558 ( 4.882 2.819 -25.902) 26.509 4.972 ( -9.015 -5.205 7.993) 13.124 5.327 ( 6.020 3.476 10.796) 12.840 5.411 ( -13.560 -7.829 -1.191) 15.703 5.857 ( 3.090 1.784 -0.953) 3.693 7.441 ( -5.910 -3.412 9.002) 11.296 7.473 ( -6.352 -3.667 7.456) 10.459 7.848 ( 10.169 5.871 7.621) 13.998 8.378 ( -4.621 -2.668 -4.180) 6.778 8.430 ( -4.391 -2.535 -5.626) 7.574 8.436 ( -4.202 -2.426 -3.222) 5.824 8.626 ( 4.284 2.473 0.620) 4.985 8.878 ( -2.790 -1.611 0.512) 3.262 8.946 ( 1.601 0.924 1.107) 2.155 9.117 ( 3.645 2.104 -2.521) 4.906 9.317 ( 11.067 6.390 -7.335) 14.735 9.527 ( -5.301 -3.061 -3.294) 6.952 9.712 ( -6.859 -3.960 -5.926) 9.892 9.779 ( 4.308 2.487 -0.123) 4.976 9.956 ( 5.967 3.445 -5.384) 8.744 10.078 ( 8.397 4.848 -15.246) 18.068 10.587 ( 3.398 1.962 9.057) 9.870 11.085 ( 5.003 2.888 9.068) 10.752 11.941 ( 0.193 0.111 9.675) 9.677 12.278 ( -2.259 -1.304 17.805) 17.996 13.214 ( -0.143 -0.082 -4.230) 4.233 14.025 ( -6.732 -3.887 -3.136) 8.382 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 1.565 0.903 21.996) 22.070 1.995 ( 2.952 1.704 13.357) 13.785 2.292 ( -0.033 -0.019 8.039) 8.039 2.443 ( -0.842 -0.486 8.410) 8.466 2.932 ( -5.137 -2.966 -9.715) 11.383 3.117 ( -3.232 -1.866 -5.416) 6.577 3.561 ( 6.397 3.693 -6.401) 9.774 3.762 ( 8.439 4.872 19.783) 22.053 3.954 ( -3.395 -1.960 -15.273) 15.768 4.458 ( 3.067 1.771 -25.144) 25.392 4.864 ( -4.052 -2.339 5.206) 7.000 5.079 ( -14.655 -8.461 -1.166) 16.963 5.523 ( 3.839 2.216 10.973) 11.834 5.839 ( -3.651 -2.108 -0.054) 4.216 7.386 ( -4.726 -2.729 9.287) 10.771 7.405 ( -5.250 -3.031 10.953) 12.518 8.095 ( 6.927 3.999 6.372) 10.226 8.274 ( -4.710 -2.719 -9.115) 10.614 8.316 ( -3.640 -2.102 -2.509) 4.895 8.336 ( 1.366 0.788 -0.639) 1.701 8.737 ( 5.405 3.121 -0.097) 6.242 8.811 ( -2.966 -1.712 -1.201) 3.629 8.998 ( 1.674 0.967 1.976) 2.764 9.179 ( 2.332 1.346 -5.970) 6.549 9.378 ( -3.543 -2.046 -3.403) 5.321 9.429 ( 3.749 2.164 -4.140) 5.990 9.576 ( -3.638 -2.100 -0.473) 4.227 9.770 ( -4.323 -2.496 3.565) 6.134 10.125 ( 6.223 3.593 -17.033) 18.487 10.151 ( 13.549 7.823 -9.482) 18.294 10.774 ( 6.440 3.718 10.085) 12.530 11.277 ( 5.756 3.323 6.897) 9.578 11.984 ( -1.907 -1.101 6.659) 7.014 12.321 ( -2.881 -1.663 11.063) 11.552 13.189 ( -0.436 -0.252 -1.129) 1.236 13.838 ( -7.385 -4.264 -2.250) 8.820 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 3.130 1.807 17.599) 17.966 2.038 ( -3.420 -1.974 5.923) 7.119 2.246 ( -8.479 -4.896 -1.174) 9.861 2.446 ( -4.758 -2.747 9.660) 11.113 2.745 ( -6.350 -3.666 -6.261) 9.642 3.110 ( 4.318 2.493 2.625) 5.635 3.699 ( 9.386 5.419 -1.995) 11.020 3.875 ( 3.203 1.849 -7.751) 8.588 4.022 ( 6.342 3.662 5.529) 9.176 4.338 ( 1.824 1.053 -24.585) 24.675 4.752 ( -12.474 -7.202 0.984) 14.438 4.879 ( 2.726 1.574 0.042) 3.148 5.569 ( -7.833 -4.522 2.922) 9.505 5.790 ( -0.163 -0.094 9.595) 9.597 7.365 ( -3.084 -1.780 9.388) 10.041 7.403 ( -3.138 -1.812 14.585) 15.028 8.077 ( -5.454 -3.149 -13.452) 14.853 8.253 ( 4.208 2.429 3.124) 5.776 8.268 ( 0.860 0.497 -1.280) 1.620 8.390 ( 2.597 1.500 1.432) 3.324 8.719 ( -3.526 -2.036 -4.401) 5.995 8.861 ( 6.323 3.651 -3.399) 8.054 9.030 ( -0.918 -0.530 3.080) 3.257 9.073 ( -4.235 -2.445 -8.470) 9.781 9.398 ( 4.178 2.412 -0.771) 4.886 9.465 ( 0.492 0.284 1.823) 1.910 9.512 ( -3.020 -1.743 2.739) 4.434 9.712 ( -2.490 -1.438 5.599) 6.294 10.119 ( 3.605 2.081 -14.538) 15.122 10.373 ( 11.083 6.399 -6.703) 14.447 10.995 ( 6.102 3.523 9.495) 11.824 11.406 ( 2.247 1.297 2.109) 3.344 11.945 ( -5.126 -2.959 4.715) 7.567 12.329 ( -0.821 -0.474 3.899) 4.012 13.177 ( -0.882 -0.509 1.843) 2.105 13.676 ( -5.174 -2.987 -2.677) 6.547 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -12.777 -7.377 0.602) 14.766 1.966 ( 2.801 1.617 13.333) 13.720 1.985 ( -5.212 -3.009 -3.411) 6.918 2.373 ( -11.045 -6.377 18.947) 22.840 2.566 ( -4.545 -2.624 -6.669) 8.487 3.286 ( 7.555 4.362 3.675) 9.466 3.910 ( 8.583 4.956 -9.100) 13.455 3.996 ( 10.750 6.206 6.399) 13.965 4.109 ( -2.689 -1.552 -14.282) 14.616 4.188 ( 3.728 2.152 -10.048) 10.931 4.575 ( -2.754 -1.590 -0.978) 3.327 4.968 ( 6.006 3.467 -5.492) 8.846 5.280 ( -17.638 -10.183 2.975) 20.582 5.902 ( 1.429 0.825 11.910) 12.024 7.378 ( -2.038 -1.177 9.173) 9.470 7.466 ( -1.645 -0.950 16.626) 16.734 7.837 ( -5.956 -3.439 -16.207) 17.606 8.332 ( 5.404 3.120 -1.913) 6.527 8.343 ( 3.077 1.777 -0.562) 3.597 8.461 ( 1.828 1.056 4.099) 4.611 8.588 ( -4.059 -2.343 -6.949) 8.382 8.943 ( 1.611 0.930 -4.473) 4.844 8.944 ( -2.334 -1.348 -5.610) 6.224 9.015 ( 0.093 0.054 1.887) 1.890 9.459 ( 0.534 0.308 -1.913) 2.010 9.488 ( -0.241 -0.139 5.052) 5.060 9.497 ( 1.109 0.640 2.089) 2.450 9.759 ( 1.655 0.956 8.047) 8.271 10.090 ( 0.834 0.482 -6.111) 6.186 10.561 ( 8.556 4.940 -1.674) 10.021 11.155 ( 2.694 1.555 4.673) 5.614 11.408 ( -0.637 -0.368 -5.267) 5.318 11.835 ( -7.797 -4.502 7.235) 11.550 12.338 ( 0.766 0.442 -2.765) 2.903 13.179 ( -0.984 -0.568 5.251) 5.373 13.565 ( -2.743 -1.584 -3.793) 4.942 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -9.966 -5.754 -0.990) 11.550 1.879 ( -4.439 -2.563 1.150) 5.254 2.069 ( -2.172 -1.254 6.319) 6.799 2.225 ( -13.450 -7.766 23.261) 27.969 2.469 ( -4.361 -2.518 6.674) 8.360 3.460 ( 7.262 4.192 -3.767) 9.192 3.845 ( -6.727 -3.884 -16.300) 18.056 4.027 ( 8.974 5.181 -11.068) 15.162 4.300 ( 8.588 4.958 -4.540) 10.906 4.306 ( 10.139 5.854 2.976) 12.080 4.574 ( 3.255 1.879 -3.319) 5.015 4.884 ( -19.054 -11.001 10.873) 24.542 5.053 ( 6.596 3.808 -10.712) 13.143 6.003 ( 0.017 0.010 10.828) 10.828 7.377 ( -3.485 -2.012 3.774) 5.517 7.551 ( -1.714 -0.989 16.003) 16.125 7.606 ( -4.170 -2.408 -10.816) 11.840 8.392 ( 2.671 1.542 -3.223) 4.461 8.436 ( 2.707 1.563 -7.368) 8.003 8.478 ( 1.395 0.805 -3.840) 4.164 8.534 ( 1.308 0.755 6.103) 6.287 8.877 ( -0.649 -0.375 -4.432) 4.495 8.883 ( -4.222 -2.438 2.962) 5.705 9.075 ( 4.734 2.733 -5.195) 7.541 9.460 ( 0.517 0.298 0.988) 1.154 9.519 ( 1.166 0.673 -4.282) 4.488 9.536 ( 1.162 0.671 4.945) 5.124 9.864 ( 1.755 1.013 7.782) 8.042 10.087 ( -0.927 -0.535 6.395) 6.484 10.743 ( 6.603 3.812 4.129) 8.671 11.148 ( -3.316 -1.914 -6.055) 7.164 11.315 ( -1.085 -0.626 -14.903) 14.956 11.736 ( -7.888 -4.554 16.292) 18.665 12.299 ( -0.635 -0.366 -9.768) 9.796 13.226 ( 0.555 0.321 10.725) 10.744 13.488 ( -1.327 -0.766 -5.245) 5.464 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.000 4.017 23.954) 24.289 1.817 ( 0.000 7.224 25.240) 26.254 2.256 ( 0.000 -8.154 7.616) 11.158 2.479 ( 0.000 5.195 8.708) 10.140 3.023 ( -0.000 -3.224 -9.649) 10.174 3.217 ( -0.000 -3.114 -8.725) 9.264 3.420 ( -0.000 5.918 -2.563) 6.449 3.603 ( 0.000 5.719 22.944) 23.646 4.068 ( -0.000 -8.843 -22.780) 24.436 4.356 ( -0.000 4.389 -26.007) 26.375 5.050 ( 0.000 -9.883 7.405) 12.349 5.358 ( -0.000 -19.034 -1.510) 19.094 5.368 ( 0.000 3.834 10.641) 11.310 5.907 ( 0.000 10.117 -2.092) 10.331 7.393 ( 0.000 -12.622 9.088) 15.553 7.760 ( 0.000 5.304 7.063) 8.833 7.819 ( 0.000 7.930 11.804) 14.220 8.338 ( -0.000 -6.356 -1.957) 6.651 8.407 ( -0.000 -5.304 -5.073) 7.339 8.407 ( -0.000 -2.788 -5.137) 5.845 8.606 ( -0.000 4.207 -1.781) 4.568 8.883 ( 0.000 -2.444 0.937) 2.618 8.946 ( 0.000 -0.366 0.237) 0.437 9.095 ( -0.000 -1.039 -2.275) 2.501 9.264 ( -0.000 13.788 -6.475) 15.232 9.535 ( -0.000 -4.027 -1.314) 4.236 9.724 ( -0.000 2.021 -9.199) 9.419 9.757 ( 0.000 5.506 -1.049) 5.605 9.841 ( -0.000 -0.283 -5.889) 5.896 10.011 ( -0.000 7.871 -10.304) 12.966 10.635 ( 0.000 2.153 8.940) 9.196 11.154 ( 0.000 7.569 6.495) 9.974 12.013 ( 0.000 -1.456 10.839) 10.936 12.391 ( 0.000 -2.962 12.952) 13.286 13.197 ( -0.000 -0.390 -0.311) 0.499 13.994 ( -0.000 -6.471 -5.336) 8.387 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -4.184 4.949 21.875) 22.815 2.048 ( 1.931 -3.308 13.578) 14.108 2.283 ( 3.114 -3.757 11.592) 12.578 2.575 ( -1.972 4.839 7.804) 9.391 2.920 ( -2.722 -4.048 -2.517) 5.489 3.114 ( -2.695 -0.924 -5.011) 5.765 3.477 ( 3.472 5.949 -6.602) 9.542 3.774 ( 3.350 -2.969 -2.781) 5.270 3.878 ( 0.524 2.918 -3.025) 4.236 4.235 ( 2.860 2.884 -25.289) 25.613 4.942 ( -4.978 -8.057 5.436) 10.920 5.107 ( -6.081 -17.204 -0.906) 18.270 5.536 ( 5.746 1.382 10.572) 12.112 5.936 ( -5.011 6.759 -2.431) 8.758 7.349 ( 0.248 -11.405 11.167) 15.963 7.734 ( -10.978 6.367 12.114) 17.544 8.073 ( 6.335 5.308 7.804) 11.367 8.233 ( -3.016 -6.119 -7.526) 10.158 8.310 ( -1.558 -2.236 -2.158) 3.476 8.354 ( -0.218 -0.019 -1.134) 1.155 8.662 ( 3.993 3.040 -3.784) 6.285 8.834 ( -2.948 -2.315 -1.234) 3.946 8.920 ( 2.549 -5.860 -1.770) 6.631 9.114 ( 3.738 1.105 -2.436) 4.597 9.374 ( 2.687 4.557 -2.095) 5.690 9.454 ( -3.968 2.149 -2.965) 5.400 9.635 ( -5.587 3.397 -2.707) 7.077 9.791 ( 1.389 -0.307 -0.244) 1.444 9.962 ( 7.798 4.637 -5.747) 10.739 10.004 ( 3.548 9.597 -13.366) 16.833 10.775 ( 5.107 3.059 9.926) 11.574 11.296 ( 2.534 7.867 2.978) 8.785 12.053 ( -1.444 -3.199 9.324) 9.963 12.409 ( -2.261 -3.269 6.605) 7.709 13.200 ( -0.408 -0.925 3.607) 3.746 13.852 ( -3.744 -6.286 -5.550) 9.183 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -2.533 4.358 19.404) 20.048 2.048 ( -0.095 -10.637 7.825) 13.206 2.299 ( -5.571 -5.459 0.689) 7.831 2.609 ( -4.031 3.164 5.927) 7.835 2.802 ( -7.059 -4.078 2.426) 8.506 3.102 ( 2.015 2.411 4.288) 5.316 3.585 ( 8.623 3.986 -1.982) 9.704 3.748 ( 4.882 1.301 -10.329) 11.499 3.981 ( 4.100 4.129 -2.801) 6.458 4.134 ( 2.549 2.201 -22.917) 23.163 4.818 ( -6.112 -13.581 2.293) 15.069 4.873 ( -2.378 -2.673 -0.238) 3.586 5.699 ( 0.906 1.697 8.259) 8.480 5.851 ( -6.209 1.028 0.587) 6.321 7.344 ( 1.106 -9.771 12.570) 15.959 7.715 ( -10.115 6.342 15.328) 19.429 8.023 ( -4.990 -5.398 -13.554) 15.419 8.229 ( 3.105 2.559 2.658) 4.822 8.268 ( -0.424 0.643 -1.277) 1.491 8.400 ( 1.622 2.163 4.523) 5.270 8.703 ( -2.274 -3.716 -6.171) 7.554 8.738 ( 5.593 0.257 -8.637) 10.293 8.942 ( 3.611 -4.102 3.832) 6.675 9.136 ( -0.811 2.532 -5.695) 6.286 9.365 ( -0.545 0.004 0.667) 0.861 9.486 ( 1.518 3.014 1.007) 3.521 9.560 ( -4.269 -0.639 0.517) 4.348 9.816 ( -3.250 3.245 6.004) 7.559 9.961 ( 4.841 3.086 -13.141) 14.340 10.223 ( 11.019 10.232 -6.521) 16.390 10.984 ( 6.598 2.383 10.141) 12.331 11.397 ( 1.269 3.816 -2.063) 4.520 12.033 ( -3.728 -4.465 7.911) 9.819 12.367 ( -2.361 -1.536 0.558) 2.871 13.213 ( -0.909 -1.317 6.184) 6.388 13.689 ( -4.021 -4.288 -5.851) 8.294 ======================= Grid point 197 (67/85) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -1.054 -12.512 8.136) 14.962 2.031 ( -11.861 -6.523 -8.622) 16.049 2.089 ( -1.677 3.245 16.390) 16.792 2.576 ( -3.902 -0.170 -6.549) 7.625 2.683 ( -10.191 -2.191 22.079) 24.416 3.234 ( 5.089 2.047 4.200) 6.908 3.783 ( 5.505 6.933 -9.269) 12.817 3.825 ( 13.452 -1.198 -2.927) 13.818 4.016 ( -0.218 1.067 -15.080) 15.119 4.058 ( 5.597 4.685 -9.091) 11.659 4.628 ( -5.272 -5.635 3.623) 8.525 4.874 ( 3.452 1.459 -5.200) 6.410 5.561 ( -17.764 0.469 1.420) 17.827 5.906 ( 5.303 -3.845 9.323) 11.394 7.373 ( 1.823 -8.028 12.180) 14.701 7.715 ( -8.099 0.098 5.912) 10.028 7.797 ( -5.533 1.213 -5.799) 8.106 8.284 ( 2.186 1.860 -0.048) 2.870 8.307 ( 2.316 2.103 -1.210) 3.354 8.485 ( 1.390 1.801 5.515) 5.966 8.555 ( -2.076 -4.153 -9.164) 10.273 8.789 ( 5.881 -0.975 -6.367) 8.722 8.981 ( -0.203 2.922 -0.745) 3.022 9.073 ( -3.960 0.588 -1.777) 4.380 9.391 ( 3.086 -0.523 -1.437) 3.444 9.488 ( -1.469 -3.987 1.375) 4.466 9.546 ( 0.568 1.206 4.613) 4.801 9.812 ( -1.089 0.302 0.432) 1.210 10.049 ( 3.570 6.692 1.698) 7.772 10.454 ( 9.918 8.494 -3.654) 13.560 11.149 ( 3.300 -0.690 6.836) 7.622 11.371 ( -1.607 -0.664 -7.902) 8.091 11.971 ( -5.409 -4.180 9.759) 11.915 12.316 ( -1.112 0.206 -5.416) 5.533 13.237 ( -0.864 -1.079 8.310) 8.424 13.556 ( -2.658 -2.056 -6.548) 7.360 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -9.312 -5.277 -6.523) 12.534 1.901 ( -2.033 -10.652 6.733) 12.765 2.179 ( -3.715 1.213 10.419) 11.128 2.429 ( -6.209 -2.544 0.605) 6.737 2.714 ( -8.176 -0.432 28.663) 29.810 3.333 ( 5.557 0.217 -6.020) 8.196 3.773 ( -2.798 -1.568 -18.501) 18.777 3.855 ( 6.771 4.928 -12.633) 15.156 4.123 ( 11.337 3.234 -3.417) 12.274 4.183 ( 8.420 1.478 0.171) 8.550 4.603 ( -0.758 4.881 3.657) 6.146 4.917 ( 4.643 3.306 -9.423) 11.013 5.229 ( -20.924 -3.329 6.282) 22.099 6.009 ( 4.300 -5.862 8.783) 11.402 7.397 ( -1.470 -5.867 4.297) 7.419 7.506 ( -2.293 -6.492 -7.831) 10.427 7.817 ( -6.591 6.655 13.939) 16.793 8.328 ( 1.972 0.050 -3.242) 3.795 8.366 ( 3.669 2.863 -2.729) 5.395 8.439 ( -0.638 -0.987 -6.250) 6.360 8.566 ( 1.117 1.204 5.557) 5.795 8.818 ( 3.280 -0.664 -5.111) 6.110 8.947 ( -4.406 2.331 -3.938) 6.352 9.053 ( 0.177 2.920 1.500) 3.288 9.415 ( 2.437 -0.415 -4.068) 4.760 9.462 ( 1.103 -3.356 2.618) 4.397 9.589 ( -0.124 1.382 1.977) 2.415 9.825 ( 4.175 -5.348 3.263) 7.528 10.195 ( -0.421 7.838 10.035) 12.741 10.675 ( 9.086 6.517 -0.738) 11.206 11.149 ( -3.152 -4.783 0.074) 5.728 11.233 ( -3.285 -1.968 -13.681) 14.207 11.933 ( -5.601 -2.956 15.631) 16.865 12.241 ( -1.302 0.255 -10.849) 10.930 13.295 ( 0.614 -0.119 10.796) 10.814 13.458 ( -1.457 -0.704 -7.481) 7.654 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 0.000 -13.017 10.318) 16.610 2.045 ( 0.000 4.097 17.129) 17.612 2.348 ( 0.000 1.076 12.817) 12.862 2.678 ( 0.000 3.660 3.354) 4.964 2.916 ( 0.000 -2.844 5.507) 6.198 3.124 ( 0.000 0.364 2.104) 2.136 3.420 ( -0.000 0.297 -10.320) 10.325 3.652 ( -0.000 1.483 -10.000) 10.109 3.915 ( -0.000 5.423 -2.008) 5.783 4.069 ( -0.000 3.860 -22.945) 23.268 4.902 ( -0.000 -14.846 3.458) 15.244 5.005 ( -0.000 -13.309 1.331) 13.376 5.558 ( 0.000 0.513 8.972) 8.987 6.040 ( -0.000 7.895 -3.677) 8.709 7.329 ( 0.000 -10.419 13.341) 16.927 7.981 ( 0.000 3.659 10.426) 11.049 8.134 ( -0.000 -7.448 -9.225) 11.857 8.137 ( 0.000 6.243 10.690) 12.379 8.311 ( 0.000 -1.155 1.439) 1.845 8.323 ( -0.000 0.581 -1.460) 1.571 8.619 ( -0.000 2.791 -8.774) 9.207 8.768 ( -0.000 -7.678 -9.260) 12.029 8.852 ( 0.000 -3.077 2.146) 3.752 9.081 ( 0.000 0.712 1.214) 1.407 9.391 ( 0.000 4.523 -0.437) 4.544 9.458 ( -0.000 -2.311 -1.274) 2.639 9.785 ( -0.000 6.751 -2.392) 7.162 9.790 ( -0.000 6.974 -7.832) 10.487 9.862 ( 0.000 9.261 -0.508) 9.275 9.987 ( -0.000 5.472 -9.368) 10.849 10.833 ( 0.000 2.845 11.058) 11.418 11.368 ( 0.000 8.047 -1.043) 8.114 12.094 ( 0.000 -4.991 9.269) 10.527 12.423 ( 0.000 -3.575 1.622) 3.925 13.231 ( 0.000 -1.851 7.214) 7.448 13.772 ( -0.000 -6.365 -7.131) 9.559 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.773 -15.616 9.947) 18.531 2.168 ( -2.350 2.682 14.838) 15.260 2.356 ( -5.016 -3.414 0.288) 6.074 2.676 ( -1.777 0.735 -6.189) 6.481 2.939 ( -4.158 -1.494 14.558) 15.214 3.166 ( -0.962 2.461 9.747) 10.099 3.421 ( 7.667 -1.293 -2.762) 8.251 3.650 ( 2.937 5.331 -10.541) 12.172 3.938 ( 1.010 6.450 -9.873) 11.837 3.978 ( 1.907 4.375 -17.376) 18.020 4.766 ( -1.536 -12.948 3.608) 13.529 4.876 ( -2.914 -7.363 0.507) 7.935 5.664 ( 5.883 -2.609 6.974) 9.489 6.022 ( -7.212 6.497 -3.730) 10.399 7.338 ( 0.279 -9.252 14.697) 17.369 7.946 ( -4.147 -6.842 -11.685) 14.162 8.031 ( -6.803 3.696 13.245) 15.341 8.240 ( 0.998 1.674 2.887) 3.483 8.281 ( -1.568 1.368 -0.183) 2.089 8.421 ( 3.530 2.994 6.037) 7.607 8.538 ( 2.864 -5.613 -16.635) 17.788 8.672 ( -0.571 0.575 -4.382) 4.456 8.879 ( 4.298 -2.765 4.345) 6.708 9.107 ( 1.069 1.097 -1.762) 2.335 9.404 ( -2.078 -1.466 3.464) 4.298 9.446 ( 2.018 -0.765 -2.350) 3.191 9.697 ( -7.717 4.784 -1.902) 9.277 9.853 ( 2.156 5.464 -10.545) 12.071 9.958 ( -1.571 6.625 5.840) 8.971 10.103 ( 9.719 12.895 -6.940) 17.576 10.983 ( 4.472 1.566 11.614) 12.543 11.405 ( -0.477 3.801 -5.146) 6.416 12.091 ( -1.714 -5.710 8.731) 10.572 12.374 ( -1.492 -2.267 -3.195) 4.191 13.265 ( -0.539 -2.264 8.998) 9.294 13.643 ( -1.819 -4.571 -7.926) 9.329 ======================= Grid point 206 (71/85) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 1.019 -15.170 9.809) 18.093 2.103 ( -10.710 -6.053 -7.275) 14.293 2.284 ( -2.967 2.131 13.918) 14.390 2.568 ( -2.380 -0.822 -10.823) 11.112 2.967 ( -6.090 -1.334 21.699) 22.577 3.233 ( -0.371 0.155 3.925) 3.945 3.569 ( 10.474 0.042 -2.489) 10.766 3.682 ( 4.768 3.937 -12.236) 13.710 3.947 ( 2.471 5.292 -8.797) 10.560 3.974 ( 1.834 6.561 -6.956) 9.736 4.676 ( -2.065 -5.357 6.405) 8.601 4.801 ( 0.992 -1.060 -4.759) 4.976 5.782 ( 7.301 -6.459 5.691) 11.288 5.870 ( -13.538 3.390 -2.644) 14.204 7.368 ( 0.720 -8.059 14.280) 16.413 7.695 ( -6.267 -5.547 -14.800) 17.003 8.051 ( -7.030 3.744 14.932) 16.923 8.278 ( 0.760 1.328 -1.360) 2.047 8.290 ( 1.230 1.029 0.420) 1.657 8.420 ( 2.829 -4.360 -12.914) 13.920 8.535 ( 0.891 3.177 6.375) 7.178 8.667 ( 2.872 1.150 -5.331) 6.163 8.982 ( 4.515 -0.766 5.264) 6.977 9.099 ( -1.040 2.444 -5.270) 5.901 9.380 ( -1.934 -0.363 2.344) 3.061 9.435 ( 1.334 -3.694 -2.292) 4.547 9.629 ( -4.356 1.351 4.325) 6.285 9.780 ( -1.402 -0.846 -9.204) 9.349 10.150 ( 2.860 12.034 9.891) 15.838 10.336 ( 9.825 10.720 -6.831) 16.066 11.135 ( 3.362 -2.247 9.453) 10.281 11.341 ( -2.718 -1.079 -8.450) 8.941 12.069 ( -2.476 -4.265 10.221) 11.348 12.289 ( -1.654 -0.974 -8.225) 8.446 13.303 ( -0.587 -1.773 9.855) 10.030 13.518 ( -1.828 -2.180 -8.562) 9.023 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -10.744 -5.154 -8.129) 14.425 1.853 ( 0.142 -12.514 7.961) 14.832 2.348 ( -4.353 1.310 10.685) 11.612 2.456 ( -0.956 -1.603 -5.164) 5.491 3.019 ( -5.517 -1.835 23.336) 24.050 3.200 ( 1.682 -2.915 -10.878) 11.387 3.670 ( 1.416 2.677 -9.490) 9.962 3.702 ( 5.915 3.493 -8.122) 10.637 4.021 ( 3.622 5.575 -0.489) 6.667 4.070 ( 6.385 1.925 -0.272) 6.674 4.704 ( -0.389 5.016 6.921) 8.556 4.809 ( 4.243 3.013 -8.416) 9.895 5.590 ( -19.348 0.326 0.501) 19.357 5.869 ( 8.085 -11.512 4.991) 14.927 7.400 ( -1.488 -6.255 7.037) 9.532 7.435 ( -3.680 -5.420 -8.865) 11.023 8.081 ( -6.049 3.917 12.885) 14.763 8.258 ( 2.115 -2.290 -7.222) 7.866 8.343 ( 1.267 3.022 0.639) 3.339 8.382 ( 2.078 0.958 -4.587) 5.126 8.612 ( -0.126 2.625 5.304) 5.919 8.704 ( 4.680 0.719 -5.706) 7.415 9.032 ( -4.758 4.371 -4.879) 8.096 9.083 ( 2.194 0.656 4.111) 4.706 9.365 ( -0.171 -0.626 -0.175) 0.672 9.411 ( 1.899 -3.250 -0.919) 3.875 9.623 ( -2.090 -0.466 3.417) 4.033 9.710 ( 2.890 -5.187 -1.802) 6.205 10.373 ( 0.128 11.573 10.301) 15.494 10.548 ( 10.374 6.948 -6.717) 14.178 11.162 ( -2.301 -5.533 4.755) 7.649 11.188 ( -3.857 -3.305 -9.077) 10.402 12.085 ( -2.542 -2.049 13.707) 14.090 12.181 ( -1.241 -0.710 -11.931) 12.016 13.359 ( 0.328 -0.824 10.183) 10.221 13.415 ( -1.279 -0.554 -9.146) 9.251 ======================= Grid point 214 (73/85) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 -16.449 10.852) 19.706 2.289 ( 0.000 -0.498 10.789) 10.800 2.350 ( -0.000 -4.771 -4.521) 6.573 2.604 ( -0.000 -1.355 -14.600) 14.663 3.084 ( 0.000 -1.339 16.696) 16.750 3.312 ( 0.000 3.536 17.338) 17.695 3.359 ( 0.000 1.716 1.846) 2.520 3.545 ( -0.000 0.512 -15.726) 15.734 3.893 ( -0.000 6.205 -12.612) 14.056 3.968 ( -0.000 11.776 -7.921) 14.192 4.694 ( 0.000 -9.657 4.754) 10.764 4.827 ( -0.000 -8.010 1.155) 8.093 5.604 ( 0.000 -5.393 2.161) 5.810 6.118 ( -0.000 6.206 -4.904) 7.910 7.362 ( 0.000 -8.615 16.164) 18.316 7.840 ( -0.000 -5.835 -11.112) 12.551 8.184 ( 0.000 1.476 8.431) 8.559 8.242 ( -0.000 -2.274 -1.875) 2.948 8.308 ( -0.000 -3.199 -17.492) 17.782 8.335 ( 0.000 -1.053 4.952) 5.063 8.493 ( 0.000 6.119 7.526) 9.700 8.670 ( -0.000 3.037 -3.856) 4.909 8.827 ( 0.000 -3.126 3.078) 4.387 9.100 ( 0.000 -0.469 0.391) 0.611 9.401 ( -0.000 -1.218 -1.320) 1.796 9.446 ( 0.000 -0.666 3.947) 4.003 9.748 ( -0.000 -0.526 -6.974) 6.993 9.909 ( -0.000 12.594 -3.872) 13.175 9.972 ( -0.000 3.592 -5.881) 6.891 10.172 ( 0.000 16.258 3.688) 16.671 11.043 ( 0.000 0.041 12.581) 12.582 11.391 ( -0.000 0.695 -7.160) 7.194 12.110 ( 0.000 -5.825 8.963) 10.690 12.325 ( -0.000 -2.393 -7.319) 7.701 13.315 ( 0.000 -2.616 10.159) 10.490 13.555 ( -0.000 -3.429 -9.093) 9.718 ======================= Grid point 215 (74/85) ======================= q-point: (-0.33 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 1.102 -14.673 10.698) 18.193 2.161 ( -8.735 -6.454 -7.027) 12.935 2.359 ( 2.400 -3.424 3.702) 5.584 2.490 ( -0.399 0.123 -11.233) 11.241 3.161 ( -2.466 -1.189 14.386) 14.644 3.240 ( -3.136 -3.372 -16.882) 17.498 3.509 ( 3.076 3.356 13.277) 14.036 3.575 ( 4.134 3.698 3.428) 6.521 3.915 ( 1.654 7.451 -3.654) 8.462 4.030 ( -1.321 11.273 -4.835) 12.337 4.664 ( 2.012 -4.870 3.126) 6.127 4.771 ( -1.082 -1.944 1.668) 2.781 5.587 ( 6.298 -10.717 -0.475) 12.440 6.067 ( -7.487 4.233 -5.620) 10.274 7.396 ( -0.219 -8.125 16.027) 17.971 7.653 ( -5.991 -3.847 -12.490) 14.376 8.129 ( 4.880 -5.713 -15.913) 17.598 8.242 ( -1.171 0.603 6.317) 6.453 8.284 ( 0.907 1.634 0.900) 2.074 8.352 ( -1.213 1.063 4.271) 4.566 8.590 ( 1.376 3.178 0.570) 3.510 8.663 ( -2.744 3.910 1.548) 5.022 8.898 ( 6.718 -1.565 4.542) 8.259 9.095 ( 0.325 -0.202 -1.683) 1.726 9.383 ( -0.277 -1.091 -0.624) 1.287 9.449 ( -2.325 -0.238 3.536) 4.239 9.677 ( -0.971 -1.573 -5.716) 6.008 9.827 ( -8.272 4.263 -4.140) 10.185 10.158 ( 10.596 8.712 -3.114) 14.067 10.366 ( 0.847 15.110 3.543) 15.543 11.139 ( 1.765 -3.456 11.606) 12.238 11.308 ( -2.154 -2.757 -7.632) 8.396 12.125 ( -0.358 -3.910 10.231) 10.958 12.223 ( -0.891 -2.644 -11.376) 11.713 13.363 ( -0.213 -2.149 10.109) 10.337 13.454 ( -0.769 -1.546 -9.800) 9.951 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.000 -12.341 10.443) 16.166 2.126 ( -0.000 -7.413 -8.715) 11.441 2.251 ( -0.000 -4.304 -8.473) 9.504 2.452 ( -0.000 -1.305 -0.503) 1.398 3.000 ( -0.000 -7.292 -33.098) 33.892 3.268 ( 0.000 1.933 8.925) 9.132 3.649 ( 0.000 -0.935 21.590) 21.611 3.669 ( 0.000 7.496 12.257) 14.368 3.998 ( 0.000 9.969 4.663) 11.005 4.131 ( -0.000 12.925 -5.187) 13.926 4.594 ( -0.000 -5.149 -0.363) 5.162 4.814 ( 0.000 1.812 7.517) 7.732 5.381 ( -0.000 -14.870 -5.636) 15.902 6.116 ( -0.000 2.683 -7.822) 8.270 7.434 ( 0.000 -8.503 14.815) 17.081 7.620 ( -0.000 -1.210 -7.974) 8.066 7.878 ( -0.000 -4.753 -19.695) 20.260 8.290 ( 0.000 2.532 3.423) 4.257 8.305 ( 0.000 2.211 1.429) 2.633 8.412 ( 0.000 -1.740 7.834) 8.024 8.584 ( -0.000 2.228 -4.928) 5.408 8.800 ( 0.000 6.185 6.717) 9.131 8.833 ( 0.000 -1.789 4.519) 4.861 9.062 ( -0.000 -2.550 -1.599) 3.010 9.394 ( 0.000 0.546 1.996) 2.069 9.491 ( 0.000 -0.203 2.886) 2.893 9.623 ( -0.000 -0.885 -7.157) 7.211 9.934 ( -0.000 2.178 -7.094) 7.421 10.089 ( -0.000 8.717 -3.450) 9.375 10.530 ( 0.000 13.949 2.857) 14.238 11.176 ( 0.000 -4.698 13.204) 14.015 11.243 ( -0.000 -4.583 -5.245) 6.966 12.099 ( -0.000 -4.668 -14.434) 15.170 12.170 ( 0.000 -2.420 10.836) 11.103 13.376 ( -0.000 -0.381 -10.545) 10.552 13.414 ( 0.000 -2.014 9.228) 9.445 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.000 -0.000 26.576) 26.576 1.875 ( 0.000 -0.000 26.576) 26.576 2.442 ( 0.000 -0.000 8.379) 8.379 2.442 ( 0.000 -0.000 8.379) 8.379 3.018 ( -0.000 0.000 -0.712) 0.712 3.244 ( -0.000 0.000 -7.857) 7.857 3.244 ( -0.000 0.000 -7.857) 7.857 3.723 ( 0.000 -0.000 17.892) 17.892 4.044 ( -0.000 0.000 -26.441) 26.441 4.044 ( -0.000 0.000 -26.441) 26.441 5.303 ( 0.000 -0.000 8.598) 8.598 5.303 ( 0.000 -0.000 8.598) 8.598 5.663 ( -0.000 0.000 -2.716) 2.716 5.663 ( -0.000 0.000 -2.716) 2.716 7.696 ( 0.000 -0.000 8.670) 8.670 7.746 ( 0.000 -0.000 11.993) 11.993 7.746 ( 0.000 -0.000 11.993) 11.993 8.395 ( -0.000 0.000 -6.429) 6.429 8.409 ( -0.000 0.000 -0.464) 0.464 8.482 ( -0.000 0.000 -5.588) 5.588 8.482 ( -0.000 0.000 -5.588) 5.588 8.941 ( 0.000 -0.000 1.636) 1.636 8.941 ( 0.000 -0.000 1.636) 1.636 9.072 ( -0.000 0.000 -1.423) 1.423 9.072 ( -0.000 0.000 -1.423) 1.423 9.580 ( -0.000 0.000 -23.008) 23.008 9.632 ( 0.000 0.000 0.388) 0.388 9.632 ( 0.000 -0.000 0.388) 0.388 9.860 ( -0.000 0.000 -3.362) 3.362 9.860 ( -0.000 0.000 -3.362) 3.362 10.671 ( 0.000 -0.000 8.830) 8.830 11.110 ( 0.000 -0.000 3.181) 3.181 12.115 ( 0.000 -0.000 11.987) 11.987 12.500 ( 0.000 -0.000 7.421) 7.421 13.220 ( 0.000 -0.000 5.344) 5.344 14.006 ( -0.000 0.000 -8.607) 8.607 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -3.598 -2.077 25.182) 25.522 2.167 ( 2.901 1.675 18.759) 19.056 2.433 ( -1.729 -0.998 8.778) 9.002 2.561 ( 1.333 0.769 7.315) 7.475 3.001 ( -3.712 -2.143 6.121) 7.473 3.105 ( -2.923 -1.688 -4.268) 5.442 3.324 ( 6.552 3.783 -5.276) 9.223 3.755 ( -2.690 -1.553 -21.174) 21.401 3.826 ( 2.210 1.276 1.882) 3.171 3.975 ( 5.267 3.041 -25.766) 26.474 5.132 ( -10.677 -6.164 6.313) 13.851 5.369 ( -12.985 -7.497 -2.517) 15.204 5.546 ( 7.022 4.054 8.959) 12.083 5.809 ( 3.843 2.218 -3.240) 5.494 7.677 ( -6.758 -3.902 12.193) 14.476 7.707 ( -3.691 -2.131 15.267) 15.851 8.031 ( 7.508 4.335 8.864) 12.399 8.278 ( -6.827 -3.942 -9.061) 12.011 8.332 ( -2.201 -1.271 -6.107) 6.614 8.378 ( -2.115 -1.221 4.836) 5.417 8.559 ( 5.610 3.239 -6.740) 9.348 8.866 ( -4.807 -2.775 -2.405) 6.049 8.991 ( 2.012 1.161 2.887) 3.706 9.058 ( 1.273 0.735 -3.058) 3.393 9.229 ( 9.915 5.724 -1.548) 11.553 9.406 ( -2.771 -1.600 -10.950) 11.408 9.588 ( 0.834 0.482 -2.107) 2.317 9.773 ( 6.561 3.788 0.505) 7.593 9.795 ( 0.794 0.458 -9.359) 9.404 9.884 ( 1.762 1.017 -2.522) 3.240 10.787 ( 4.387 2.533 9.992) 11.202 11.187 ( 5.130 2.962 -0.555) 5.950 12.174 ( -2.186 -1.262 10.754) 11.046 12.497 ( -3.045 -1.758 2.015) 4.052 13.264 ( -1.038 -0.599 9.208) 9.286 13.887 ( -4.221 -2.437 -9.261) 10.465 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -2.162 -1.248 22.599) 22.736 2.228 ( -4.280 -2.471 8.449) 9.788 2.412 ( -6.300 -3.637 -0.100) 7.275 2.600 ( -0.848 -0.490 0.733) 1.223 2.940 ( -6.640 -3.834 12.391) 14.572 3.105 ( 2.256 1.303 7.638) 8.070 3.472 ( 8.129 4.693 -0.602) 9.405 3.655 ( 4.221 2.437 -10.897) 11.937 3.832 ( 4.590 2.650 -19.388) 20.099 3.933 ( 4.075 2.353 -16.089) 16.763 4.949 ( -7.602 -4.389 2.017) 9.007 5.054 ( -13.159 -7.598 -0.958) 15.225 5.707 ( 0.091 0.052 4.590) 4.591 5.844 ( 2.867 1.655 1.836) 3.786 7.622 ( -5.764 -3.328 11.897) 13.633 7.752 ( -4.064 -2.346 20.729) 21.254 8.023 ( -7.865 -4.541 -13.915) 16.616 8.193 ( 3.484 2.012 2.924) 4.973 8.261 ( -0.986 -0.569 -2.741) 2.968 8.416 ( 1.166 0.673 7.063) 7.190 8.637 ( 6.058 3.498 -7.840) 10.507 8.719 ( -4.412 -2.547 -8.228) 9.677 9.021 ( -1.729 -0.998 -6.969) 7.249 9.059 ( 1.643 0.948 2.757) 3.347 9.345 ( 0.655 0.378 0.055) 0.758 9.434 ( 6.898 3.983 4.473) 9.135 9.588 ( -1.386 -0.800 0.707) 1.750 9.787 ( 6.482 3.742 -12.770) 14.802 9.822 ( -1.325 -0.765 1.341) 2.035 10.022 ( 11.247 6.493 -3.581) 13.472 10.998 ( 6.631 3.828 11.038) 13.434 11.290 ( 5.016 2.896 -5.393) 7.914 12.170 ( -4.551 -2.628 9.261) 10.649 12.409 ( -4.285 -2.474 -2.011) 5.341 13.300 ( -2.017 -1.165 10.287) 10.547 13.708 ( -5.108 -2.949 -9.212) 10.939 ======================= Grid point 278 (79/85) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -11.302 -6.525 -6.684) 14.662 2.190 ( -1.361 -0.786 19.045) 19.110 2.217 ( -7.162 -4.135 5.102) 9.716 2.533 ( -2.048 -1.182 -7.740) 8.093 2.928 ( -6.681 -3.857 26.109) 27.225 3.233 ( 2.763 1.595 5.309) 6.194 3.607 ( 6.215 3.588 -8.834) 11.381 3.783 ( 4.356 2.515 -24.179) 24.696 3.817 ( 11.501 6.640 4.431) 14.000 3.910 ( 4.267 2.464 -12.369) 13.314 4.761 ( -9.685 -5.592 -0.913) 11.220 4.855 ( -2.787 -1.609 -1.686) 3.633 5.609 ( -8.480 -4.896 1.068) 9.850 5.983 ( 4.269 2.465 7.574) 9.036 7.593 ( -4.209 -2.430 11.130) 12.145 7.735 ( -7.222 -4.170 -17.082) 19.009 7.817 ( -4.109 -2.373 22.157) 22.660 8.253 ( 1.302 0.751 -0.710) 1.662 8.264 ( 2.423 1.399 -0.469) 2.837 8.502 ( 1.833 1.059 6.142) 6.497 8.553 ( -3.918 -2.262 -10.769) 11.681 8.719 ( 6.190 3.574 -7.732) 10.530 8.917 ( -2.665 -1.539 -5.520) 6.320 9.088 ( -0.638 -0.368 1.647) 1.804 9.380 ( 1.438 0.830 0.022) 1.660 9.537 ( -1.916 -1.106 -2.302) 3.192 9.577 ( 1.145 0.661 7.653) 7.766 9.837 ( 1.231 0.711 5.836) 6.007 9.903 ( 8.630 4.983 -4.246) 10.832 10.269 ( 12.745 7.358 -4.112) 15.280 11.198 ( 3.257 1.880 9.540) 10.254 11.303 ( 0.637 0.367 -9.991) 10.018 12.119 ( -5.434 -3.137 10.052) 11.850 12.291 ( -3.216 -1.857 -6.358) 7.363 13.328 ( -1.919 -1.108 10.414) 10.647 13.540 ( -3.563 -2.057 -9.185) 10.065 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 0.000 -1.765 22.133) 22.203 2.281 ( 0.000 -1.901 15.594) 15.709 2.459 ( 0.000 -4.251 8.698) 9.681 2.630 ( 0.000 3.443 2.515) 4.264 3.035 ( 0.000 -4.393 6.899) 8.179 3.161 ( 0.000 0.216 9.783) 9.785 3.276 ( -0.000 6.783 -4.750) 8.281 3.570 ( -0.000 -3.759 -19.929) 20.281 3.784 ( -0.000 6.641 -25.448) 26.301 3.820 ( -0.000 1.869 -7.494) 7.724 5.195 ( 0.000 -12.144 5.688) 13.410 5.315 ( -0.000 -17.114 -2.412) 17.283 5.572 ( 0.000 4.850 7.907) 9.276 5.835 ( -0.000 9.985 -4.364) 10.897 7.671 ( 0.000 -12.739 15.850) 20.334 7.963 ( 0.000 4.867 11.035) 12.061 8.084 ( 0.000 7.494 12.196) 14.314 8.219 ( -0.000 -8.143 -10.646) 13.403 8.292 ( -0.000 0.210 -5.686) 5.689 8.409 ( 0.000 -4.859 8.121) 9.464 8.481 ( -0.000 4.454 -9.816) 10.779 8.866 ( -0.000 -9.126 -8.890) 12.740 8.924 ( 0.000 -2.471 2.571) 3.565 9.065 ( -0.000 1.192 -0.310) 1.232 9.176 ( 0.000 11.674 -1.877) 11.824 9.435 ( -0.000 16.504 -13.639) 21.411 9.552 ( 0.000 -5.012 2.740) 5.712 9.725 ( -0.000 -3.026 -5.105) 5.934 9.762 ( 0.000 4.615 1.647) 4.900 9.880 ( -0.000 3.445 -3.490) 4.904 10.848 ( 0.000 3.271 10.681) 11.171 11.182 ( -0.000 7.206 -3.922) 8.204 12.249 ( 0.000 -3.074 10.096) 10.553 12.498 ( -0.000 -3.230 -1.839) 3.717 13.342 ( 0.000 -1.922 12.157) 12.308 13.814 ( -0.000 -4.204 -10.908) 11.690 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -2.722 -2.215 17.656) 18.002 2.294 ( -1.532 -7.562 11.630) 13.957 2.435 ( -4.020 -5.011 -1.305) 6.555 2.615 ( -1.972 0.347 -7.731) 7.986 3.086 ( -1.600 -1.693 16.482) 16.646 3.203 ( -2.683 2.758 13.076) 13.631 3.401 ( 7.431 2.951 1.894) 8.216 3.472 ( 4.054 1.339 -14.217) 14.844 3.695 ( 1.231 8.071 -18.655) 20.364 3.786 ( 3.067 2.886 -15.315) 15.884 5.036 ( -6.808 -10.432 3.109) 12.839 5.083 ( -6.044 -14.307 -1.432) 15.597 5.730 ( 6.373 1.539 7.278) 9.795 5.858 ( -3.313 6.657 -4.646) 8.768 7.662 ( -0.754 -11.640 15.968) 19.775 7.988 ( -6.653 -6.550 -12.639) 15.713 8.046 ( -5.150 4.760 14.113) 15.759 8.216 ( 0.443 2.730 3.950) 4.822 8.255 ( -2.288 1.668 -1.300) 3.116 8.453 ( 1.671 -1.172 8.654) 8.891 8.481 ( 5.948 -0.049 -12.642) 13.971 8.671 ( -2.824 -5.308 -10.166) 11.811 8.970 ( 4.231 -3.218 3.641) 6.443 9.049 ( -1.762 2.398 -3.507) 4.600 9.378 ( 8.355 6.798 2.336) 11.021 9.428 ( -5.255 6.057 -0.980) 8.079 9.591 ( 1.202 2.226 -0.437) 2.567 9.670 ( 1.912 3.286 -7.729) 8.613 9.875 ( -0.635 4.926 0.009) 4.967 9.895 ( 6.944 3.979 -1.650) 8.171 11.012 ( 5.086 3.887 11.487) 13.150 11.235 ( 1.771 7.164 -7.742) 10.695 12.260 ( -2.290 -4.487 8.907) 10.233 12.415 ( -2.633 -3.897 -4.577) 6.563 13.395 ( -1.424 -2.836 12.333) 12.735 13.664 ( -2.649 -4.262 -11.221) 12.292 ======================= Grid point 287 (82/85) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -11.078 -6.850 -5.567) 14.164 2.241 ( -1.830 -11.093 4.737) 12.201 2.374 ( -3.093 0.183 17.546) 17.818 2.498 ( -1.610 -0.463 -11.529) 11.650 3.164 ( -3.043 -2.188 21.314) 21.641 3.254 ( -1.466 -0.417 -0.105) 1.528 3.502 ( 4.759 3.835 -7.485) 9.663 3.528 ( 6.663 2.281 -11.275) 13.294 3.768 ( 5.810 7.944 -0.664) 9.864 3.795 ( 5.099 5.917 -6.759) 10.329 4.833 ( -7.794 -6.483 -2.051) 10.343 4.869 ( -4.039 -8.734 0.893) 9.664 5.760 ( -9.053 4.115 -1.911) 10.126 5.922 ( 8.344 -1.965 5.173) 10.012 7.651 ( -1.262 -9.274 14.312) 17.101 7.691 ( -7.701 -5.747 -16.339) 18.955 8.107 ( -7.505 3.153 19.392) 21.032 8.237 ( 0.996 1.451 -2.490) 3.049 8.258 ( -0.189 2.042 1.134) 2.343 8.430 ( 3.374 -6.247 -14.088) 15.776 8.536 ( 0.555 1.480 4.943) 5.190 8.595 ( 3.626 1.695 -5.534) 6.830 8.969 ( -4.780 3.624 -3.097) 6.751 9.065 ( 3.748 -1.791 1.019) 4.278 9.397 ( -2.420 1.025 2.094) 3.360 9.490 ( 1.926 -3.861 -3.107) 5.317 9.634 ( 0.357 2.864 7.724) 8.246 9.735 ( 5.485 0.812 -5.496) 7.807 9.956 ( 1.445 11.728 5.409) 12.996 10.103 ( 11.739 7.916 -5.140) 15.063 11.218 ( 4.756 1.508 10.714) 11.819 11.239 ( -0.153 3.676 -10.816) 11.424 12.227 ( -3.316 -4.300 8.932) 10.453 12.278 ( -3.686 -3.432 -7.509) 9.041 13.424 ( -1.904 -2.601 11.283) 11.734 13.498 ( -2.834 -2.839 -10.855) 11.573 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 0.000 -13.267 8.417) 15.712 2.405 ( 0.000 -2.083 14.260) 14.411 2.416 ( -0.000 -4.978 -3.993) 6.381 2.528 ( -0.000 -2.310 -16.206) 16.370 3.224 ( 0.000 -1.110 13.695) 13.740 3.319 ( -0.000 0.166 -9.327) 9.328 3.364 ( 0.000 3.824 14.514) 15.009 3.407 ( -0.000 5.381 -2.745) 6.040 3.676 ( -0.000 8.243 -4.253) 9.275 3.695 ( -0.000 7.642 -13.039) 15.113 4.954 ( -0.000 -14.249 1.285) 14.307 5.034 ( -0.000 -11.989 1.116) 12.041 5.698 ( 0.000 -1.581 3.964) 4.268 5.940 ( -0.000 8.109 -5.260) 9.665 7.678 ( 0.000 -10.985 16.891) 20.149 7.890 ( -0.000 -7.697 -12.106) 14.346 8.179 ( 0.000 3.044 5.797) 6.548 8.202 ( -0.000 1.575 -10.390) 10.509 8.281 ( -0.000 -4.624 -12.822) 13.631 8.424 ( 0.000 6.998 9.181) 11.544 8.463 ( 0.000 -4.722 12.389) 13.258 8.599 ( -0.000 -0.489 -7.356) 7.372 8.913 ( 0.000 -3.012 3.409) 4.549 9.094 ( -0.000 1.270 -0.351) 1.318 9.363 ( -0.000 5.064 -1.303) 5.229 9.524 ( 0.000 -3.198 5.879) 6.692 9.605 ( -0.000 11.996 -10.374) 15.860 9.677 ( -0.000 6.900 -2.458) 7.324 9.838 ( 0.000 3.159 -0.515) 3.201 9.961 ( 0.000 8.256 2.316) 8.575 11.090 ( 0.000 4.026 11.684) 12.358 11.236 ( -0.000 7.621 -9.768) 12.389 12.289 ( 0.000 -5.694 7.955) 9.783 12.353 ( -0.000 -4.818 -6.796) 8.330 13.464 ( 0.000 -4.025 12.291) 12.933 13.558 ( -0.000 -4.272 -11.832) 12.580 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 0.000 -0.000 18.212) 18.212 2.383 ( 0.000 -0.000 18.212) 18.212 2.580 ( 0.000 -0.000 1.109) 1.109 2.580 ( 0.000 -0.000 1.109) 1.109 3.159 ( 0.000 -0.000 3.825) 3.825 3.159 ( 0.000 -0.000 3.825) 3.825 3.268 ( 0.000 -0.000 20.708) 20.708 3.487 ( -0.000 0.000 -23.151) 23.151 3.487 ( -0.000 0.000 -23.151) 23.151 3.718 ( -0.000 0.000 -15.238) 15.238 5.468 ( 0.000 -0.000 6.450) 6.450 5.468 ( 0.000 -0.000 6.450) 6.450 5.586 ( 0.000 0.000 -4.425) 4.425 5.586 ( 0.000 0.000 -4.425) 4.425 7.977 ( 0.000 -0.000 14.519) 14.519 8.023 ( 0.000 -0.000 12.988) 12.988 8.023 ( 0.000 -0.000 12.988) 12.988 8.233 ( -0.000 0.000 -8.982) 8.982 8.292 ( -0.000 0.000 -11.189) 11.189 8.292 ( -0.000 0.000 -11.189) 11.189 8.566 ( 0.000 -0.000 15.238) 15.238 8.987 ( 0.000 -0.000 2.299) 2.299 8.987 ( 0.000 -0.000 2.299) 2.299 9.034 ( -0.000 0.000 -1.972) 1.972 9.034 ( -0.000 0.000 -1.972) 1.972 9.038 ( -0.000 0.000 -25.496) 25.496 9.679 ( 0.000 -0.000 3.687) 3.687 9.679 ( 0.000 -0.000 3.687) 3.687 9.773 ( -0.000 0.000 -4.472) 4.472 9.773 ( -0.000 0.000 -4.472) 4.472 10.884 ( 0.000 -0.000 10.170) 10.170 11.073 ( -0.000 0.000 -6.097) 6.097 12.350 ( 0.000 -0.000 9.296) 9.296 12.507 ( -0.000 0.000 -4.621) 4.621 13.462 ( 0.000 -0.000 14.304) 14.304 13.768 ( -0.000 0.000 -12.956) 12.956 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -4.291 -2.478 7.344) 8.859 2.456 ( -2.694 -1.555 17.919) 18.187 2.507 ( -4.049 -2.337 -4.051) 6.186 2.553 ( -1.740 -1.005 -10.600) 10.789 3.229 ( -0.263 -0.152 11.086) 11.090 3.233 ( 1.341 0.774 15.197) 15.276 3.342 ( 2.885 1.666 -7.985) 8.652 3.385 ( 3.526 2.035 -23.062) 23.419 3.476 ( 3.938 2.273 14.313) 15.018 3.617 ( 2.981 1.721 -18.622) 18.937 5.242 ( -13.136 -7.584 3.741) 15.623 5.302 ( -11.538 -6.662 -3.559) 13.791 5.700 ( 4.561 2.633 0.577) 5.298 5.732 ( 7.622 4.401 0.663) 8.827 7.953 ( -7.331 -4.233 12.244) 14.886 8.018 ( -9.255 -5.344 -13.912) 17.543 8.082 ( 0.586 0.338 14.955) 14.970 8.182 ( 1.309 0.756 -8.131) 8.270 8.227 ( 2.152 1.242 10.337) 10.631 8.356 ( 6.408 3.700 -10.981) 13.242 8.590 ( -5.156 -2.977 13.580) 14.828 8.689 ( -7.493 -4.326 -14.352) 16.758 8.985 ( -1.590 -0.918 -3.118) 3.618 9.048 ( 2.050 1.184 1.806) 2.978 9.193 ( 10.262 5.925 -4.609) 12.714 9.245 ( 14.032 8.101 3.749) 16.631 9.622 ( -2.216 -1.279 3.296) 4.172 9.645 ( -3.958 -2.285 -4.842) 6.659 9.802 ( 2.750 1.588 0.579) 3.227 9.831 ( 4.623 2.669 -1.021) 5.435 11.016 ( 5.169 2.984 10.162) 11.786 11.073 ( 3.992 2.305 -8.908) 10.030 12.382 ( -2.691 -1.554 7.919) 8.507 12.433 ( -2.903 -1.676 -6.424) 7.246 13.537 ( -2.449 -1.414 13.824) 14.110 13.635 ( -2.946 -1.701 -13.334) 13.761 =================== 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 3/26244 10.0 484.545 484.545 681.406 0.000 -0.000 0.000 3/26244 20.0 102.425 102.425 227.677 0.000 -0.000 0.000 3/26244 30.0 47.400 47.400 123.931 -0.000 -0.000 0.000 3/26244 40.0 29.041 29.041 83.971 -0.000 -0.000 0.000 3/26244 50.0 20.273 20.273 61.634 -0.000 -0.000 0.000 3/26244 60.0 15.079 15.079 46.513 -0.000 -0.000 0.000 3/26244 70.0 11.658 11.658 35.831 -0.000 -0.000 0.000 3/26244 80.0 9.290 9.290 28.257 -0.000 -0.000 0.000 3/26244 90.0 7.602 7.602 22.851 -0.000 -0.000 0.000 3/26244 100.0 6.369 6.369 18.933 -0.000 -0.000 0.000 3/26244 110.0 5.447 5.447 16.035 -0.000 -0.000 0.000 3/26244 120.0 4.740 4.740 13.844 -0.000 -0.000 0.000 3/26244 130.0 4.187 4.187 12.150 -0.000 -0.000 0.000 3/26244 140.0 3.745 3.745 10.812 -0.000 -0.000 0.000 3/26244 150.0 3.386 3.386 9.736 -0.000 -0.000 0.000 3/26244 160.0 3.090 3.090 8.854 -0.000 -0.000 0.000 3/26244 170.0 2.842 2.842 8.121 -0.000 -0.000 0.000 3/26244 180.0 2.631 2.631 7.503 -0.000 -0.000 0.000 3/26244 190.0 2.450 2.450 6.975 -0.000 -0.000 0.000 3/26244 200.0 2.293 2.293 6.519 -0.000 -0.000 0.000 3/26244 210.0 2.155 2.155 6.122 -0.000 -0.000 0.000 3/26244 220.0 2.034 2.034 5.772 -0.000 -0.000 0.000 3/26244 230.0 1.926 1.926 5.462 -0.000 -0.000 0.000 3/26244 240.0 1.829 1.829 5.185 -0.000 -0.000 0.000 3/26244 250.0 1.742 1.742 4.937 -0.000 -0.000 0.000 3/26244 260.0 1.663 1.663 4.712 -0.000 -0.000 0.000 3/26244 270.0 1.592 1.592 4.508 -0.000 -0.000 0.000 3/26244 280.0 1.526 1.526 4.321 -0.000 -0.000 0.000 3/26244 290.0 1.466 1.466 4.151 -0.000 -0.000 0.000 3/26244 300.0 1.411 1.411 3.993 -0.000 -0.000 0.000 3/26244 310.0 1.360 1.360 3.848 -0.000 -0.000 0.000 3/26244 320.0 1.312 1.312 3.714 -0.000 -0.000 0.000 3/26244 330.0 1.268 1.268 3.589 -0.000 -0.000 0.000 3/26244 340.0 1.227 1.227 3.472 -0.000 -0.000 0.000 3/26244 350.0 1.188 1.188 3.363 -0.000 -0.000 0.000 3/26244 360.0 1.152 1.152 3.261 -0.000 -0.000 0.000 3/26244 370.0 1.118 1.118 3.165 -0.000 -0.000 0.000 3/26244 380.0 1.087 1.087 3.075 -0.000 -0.000 0.000 3/26244 390.0 1.057 1.057 2.990 -0.000 -0.000 0.000 3/26244 400.0 1.028 1.028 2.910 -0.000 -0.000 0.000 3/26244 410.0 1.001 1.001 2.834 -0.000 -0.000 0.000 3/26244 420.0 0.976 0.976 2.762 -0.000 -0.000 0.000 3/26244 430.0 0.952 0.952 2.694 -0.000 -0.000 0.000 3/26244 440.0 0.929 0.929 2.629 -0.000 -0.000 0.000 3/26244 450.0 0.907 0.907 2.568 -0.000 -0.000 0.000 3/26244 460.0 0.886 0.886 2.509 -0.000 -0.000 0.000 3/26244 470.0 0.866 0.866 2.453 -0.000 -0.000 0.000 3/26244 480.0 0.847 0.847 2.399 -0.000 -0.000 0.000 3/26244 490.0 0.829 0.829 2.348 -0.000 -0.000 0.000 3/26244 500.0 0.812 0.812 2.299 -0.000 -0.000 0.000 3/26244 510.0 0.795 0.795 2.252 -0.000 -0.000 0.000 3/26244 520.0 0.779 0.779 2.207 -0.000 -0.000 0.000 3/26244 530.0 0.764 0.764 2.163 -0.000 -0.000 0.000 3/26244 540.0 0.749 0.749 2.122 -0.000 -0.000 0.000 3/26244 550.0 0.735 0.735 2.082 -0.000 -0.000 0.000 3/26244 560.0 0.721 0.721 2.044 -0.000 -0.000 0.000 3/26244 570.0 0.708 0.708 2.007 -0.000 -0.000 0.000 3/26244 580.0 0.696 0.696 1.971 -0.000 -0.000 0.000 3/26244 590.0 0.684 0.684 1.936 -0.000 -0.000 0.000 3/26244 600.0 0.672 0.672 1.903 -0.000 -0.000 0.000 3/26244 610.0 0.660 0.660 1.871 -0.000 -0.000 0.000 3/26244 620.0 0.650 0.650 1.840 -0.000 -0.000 0.000 3/26244 630.0 0.639 0.639 1.810 -0.000 -0.000 0.000 3/26244 640.0 0.629 0.629 1.781 -0.000 -0.000 0.000 3/26244 650.0 0.619 0.619 1.753 -0.000 -0.000 0.000 3/26244 660.0 0.609 0.609 1.726 -0.000 -0.000 0.000 3/26244 670.0 0.600 0.600 1.700 -0.000 -0.000 0.000 3/26244 680.0 0.591 0.591 1.674 -0.000 -0.000 0.000 3/26244 690.0 0.582 0.582 1.649 -0.000 -0.000 0.000 3/26244 700.0 0.574 0.574 1.625 -0.000 -0.000 0.000 3/26244 710.0 0.565 0.565 1.602 -0.000 -0.000 0.000 3/26244 720.0 0.557 0.557 1.579 -0.000 -0.000 0.000 3/26244 730.0 0.549 0.549 1.557 -0.000 -0.000 0.000 3/26244 740.0 0.542 0.542 1.536 -0.000 -0.000 0.000 3/26244 750.0 0.535 0.535 1.515 -0.000 -0.000 0.000 3/26244 760.0 0.527 0.527 1.495 -0.000 -0.000 0.000 3/26244 770.0 0.520 0.520 1.475 -0.000 -0.000 0.000 3/26244 780.0 0.514 0.514 1.456 -0.000 -0.000 0.000 3/26244 790.0 0.507 0.507 1.437 -0.000 -0.000 0.000 3/26244 800.0 0.501 0.501 1.419 -0.000 -0.000 0.000 3/26244 810.0 0.494 0.494 1.401 -0.000 -0.000 0.000 3/26244 820.0 0.488 0.488 1.384 -0.000 -0.000 0.000 3/26244 830.0 0.482 0.482 1.367 -0.000 -0.000 0.000 3/26244 840.0 0.476 0.476 1.350 -0.000 -0.000 0.000 3/26244 850.0 0.471 0.471 1.334 -0.000 -0.000 0.000 3/26244 860.0 0.465 0.465 1.319 -0.000 -0.000 0.000 3/26244 870.0 0.460 0.460 1.303 -0.000 -0.000 0.000 3/26244 880.0 0.454 0.454 1.288 -0.000 -0.000 0.000 3/26244 890.0 0.449 0.449 1.274 -0.000 -0.000 0.000 3/26244 900.0 0.444 0.444 1.259 -0.000 -0.000 0.000 3/26244 910.0 0.439 0.439 1.245 -0.000 -0.000 0.000 3/26244 920.0 0.434 0.434 1.232 -0.000 -0.000 0.000 3/26244 930.0 0.430 0.430 1.218 -0.000 -0.000 0.000 3/26244 940.0 0.425 0.425 1.205 -0.000 -0.000 0.000 3/26244 950.0 0.421 0.421 1.192 -0.000 -0.000 0.000 3/26244 960.0 0.416 0.416 1.180 -0.000 -0.000 0.000 3/26244 970.0 0.412 0.412 1.168 -0.000 -0.000 0.000 3/26244 980.0 0.408 0.408 1.156 -0.000 -0.000 0.000 3/26244 990.0 0.403 0.403 1.144 -0.000 -0.000 0.000 3/26244 1000.0 0.399 0.399 1.132 -0.000 -0.000 0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:27:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|