----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:52:18]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.823231745000000 7.213616144999998 3.383174710000000 b 3.823231745000000 -7.213616144999998 3.383174710000000 c 3.823231745000000 7.213616144999998 -3.383174710000000 Atomic positions (fractional): *1 P 0.40301147668696 0.68980131817030 0.09281279485726 30.974 2 P 0.59698852331304 0.31019868182970 0.90718720514274 30.974 3 P 0.09698852331304 0.18980131817030 0.28678984148334 30.974 4 P 0.90301147668696 0.81019868182970 0.71321015851666 30.974 *5 K 0.81492594913137 0.19638629132809 0.01131224045946 39.098 *6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 7 K 0.31492594913137 0.30361370867191 0.61853965780328 39.098 8 K 0.68507405086863 0.69638629132809 0.38146034219672 39.098 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.18507405086863 0.80361370867191 0.98868775954054 39.098 *11 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.646463490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.427232289999996 0.000000000000000 c 0.000000000000000 0.000000000000000 6.766349419999999 Atomic positions (fractional): *1 P 0.68980131817030 0.40301147668696 0.00000000000000 30.974 > 1 2 P 0.81019868182970 0.09698852331304 0.50000000000000 30.974 > 2 3 P 0.18980131817030 0.09698852331304 0.00000000000000 30.974 > 3 4 P 0.31019868182970 0.40301147668696 0.50000000000000 30.974 > 4 5 P 0.18980131817030 0.90301147668696 0.50000000000000 30.974 > 1 6 P 0.31019868182970 0.59698852331304 0.00000000000000 30.974 > 2 7 P 0.68980131817030 0.59698852331304 0.50000000000000 30.974 > 3 8 P 0.81019868182970 0.90301147668696 0.00000000000000 30.974 > 4 *9 K 0.69638629132809 0.31492594913137 0.50000000000000 39.098 > 5 *10 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 6 11 K 0.30361370867191 0.31492594913137 0.00000000000000 39.098 > 7 12 K 0.19638629132809 0.18507405086863 0.50000000000000 39.098 > 8 13 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 14 K 0.80361370867191 0.18507405086863 0.00000000000000 39.098 > 10 15 K 0.19638629132809 0.81492594913137 0.00000000000000 39.098 > 5 16 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 6 17 K 0.80361370867191 0.81492594913137 0.50000000000000 39.098 > 7 18 K 0.69638629132809 0.68507405086863 0.00000000000000 39.098 > 8 19 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 9 20 K 0.30361370867191 0.68507405086863 0.50000000000000 39.098 > 10 *21 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 11 22 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 12 23 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 11 24 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.292926980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.427232289999996 0.000000000000000 c 0.000000000000000 0.000000000000000 20.299048259999999 Atomic positions (fractional): *1 P 0.34490065908515 0.40301147668696 0.00000000000000 30.974 > 1 2 P 0.84490065908515 0.40301147668696 0.00000000000000 30.974 > 1 3 P 0.34490065908515 0.40301147668696 0.33333333333333 30.974 > 1 4 P 0.84490065908515 0.40301147668696 0.33333333333333 30.974 > 1 5 P 0.34490065908515 0.40301147668696 0.66666666666667 30.974 > 1 6 P 0.84490065908515 0.40301147668696 0.66666666666667 30.974 > 1 7 P 0.40509934091485 0.09698852331304 0.16666666666667 30.974 > 2 8 P 0.90509934091485 0.09698852331304 0.16666666666667 30.974 > 2 9 P 0.40509934091485 0.09698852331304 0.50000000000000 30.974 > 2 10 P 0.90509934091485 0.09698852331304 0.50000000000000 30.974 > 2 11 P 0.40509934091485 0.09698852331304 0.83333333333333 30.974 > 2 12 P 0.90509934091485 0.09698852331304 0.83333333333333 30.974 > 2 13 P 0.09490065908515 0.09698852331304 0.00000000000000 30.974 > 3 14 P 0.59490065908515 0.09698852331304 0.00000000000000 30.974 > 3 15 P 0.09490065908515 0.09698852331304 0.33333333333333 30.974 > 3 16 P 0.59490065908515 0.09698852331304 0.33333333333333 30.974 > 3 17 P 0.09490065908515 0.09698852331304 0.66666666666667 30.974 > 3 18 P 0.59490065908515 0.09698852331304 0.66666666666667 30.974 > 3 19 P 0.15509934091485 0.40301147668696 0.16666666666667 30.974 > 4 20 P 0.65509934091485 0.40301147668696 0.16666666666667 30.974 > 4 21 P 0.15509934091485 0.40301147668696 0.50000000000000 30.974 > 4 22 P 0.65509934091485 0.40301147668696 0.50000000000000 30.974 > 4 23 P 0.15509934091485 0.40301147668696 0.83333333333333 30.974 > 4 24 P 0.65509934091485 0.40301147668696 0.83333333333333 30.974 > 4 25 P 0.09490065908515 0.90301147668696 0.16666666666667 30.974 > 1 26 P 0.59490065908515 0.90301147668696 0.16666666666667 30.974 > 1 27 P 0.09490065908515 0.90301147668696 0.50000000000000 30.974 > 1 28 P 0.59490065908515 0.90301147668696 0.50000000000000 30.974 > 1 29 P 0.09490065908515 0.90301147668696 0.83333333333333 30.974 > 1 30 P 0.59490065908515 0.90301147668696 0.83333333333333 30.974 > 1 31 P 0.15509934091485 0.59698852331304 0.00000000000000 30.974 > 2 32 P 0.65509934091485 0.59698852331304 0.00000000000000 30.974 > 2 33 P 0.15509934091485 0.59698852331304 0.33333333333333 30.974 > 2 34 P 0.65509934091485 0.59698852331304 0.33333333333333 30.974 > 2 35 P 0.15509934091485 0.59698852331304 0.66666666666667 30.974 > 2 36 P 0.65509934091485 0.59698852331304 0.66666666666667 30.974 > 2 37 P 0.34490065908515 0.59698852331304 0.16666666666667 30.974 > 3 38 P 0.84490065908515 0.59698852331304 0.16666666666667 30.974 > 3 39 P 0.34490065908515 0.59698852331304 0.50000000000000 30.974 > 3 40 P 0.84490065908515 0.59698852331304 0.50000000000000 30.974 > 3 41 P 0.34490065908515 0.59698852331304 0.83333333333333 30.974 > 3 42 P 0.84490065908515 0.59698852331304 0.83333333333333 30.974 > 3 43 P 0.40509934091485 0.90301147668696 0.00000000000000 30.974 > 4 44 P 0.90509934091485 0.90301147668696 0.00000000000000 30.974 > 4 45 P 0.40509934091485 0.90301147668696 0.33333333333333 30.974 > 4 46 P 0.90509934091485 0.90301147668696 0.33333333333333 30.974 > 4 47 P 0.40509934091485 0.90301147668696 0.66666666666667 30.974 > 4 48 P 0.90509934091485 0.90301147668696 0.66666666666667 30.974 > 4 *49 K 0.34819314566404 0.31492594913137 0.16666666666667 39.098 > 5 50 K 0.84819314566404 0.31492594913137 0.16666666666667 39.098 > 5 51 K 0.34819314566404 0.31492594913137 0.50000000000000 39.098 > 5 52 K 0.84819314566404 0.31492594913137 0.50000000000000 39.098 > 5 53 K 0.34819314566404 0.31492594913137 0.83333333333333 39.098 > 5 54 K 0.84819314566404 0.31492594913137 0.83333333333333 39.098 > 5 *55 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 6 56 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 6 57 K 0.25000000000000 0.00000000000000 0.58333333333333 39.098 > 6 58 K 0.75000000000000 0.00000000000000 0.58333333333333 39.098 > 6 59 K 0.25000000000000 0.00000000000000 0.91666666666667 39.098 > 6 60 K 0.75000000000000 0.00000000000000 0.91666666666667 39.098 > 6 61 K 0.15180685433596 0.31492594913137 0.00000000000000 39.098 > 7 62 K 0.65180685433596 0.31492594913137 0.00000000000000 39.098 > 7 63 K 0.15180685433596 0.31492594913137 0.33333333333333 39.098 > 7 64 K 0.65180685433596 0.31492594913137 0.33333333333333 39.098 > 7 65 K 0.15180685433596 0.31492594913137 0.66666666666667 39.098 > 7 66 K 0.65180685433596 0.31492594913137 0.66666666666667 39.098 > 7 67 K 0.09819314566404 0.18507405086863 0.16666666666667 39.098 > 8 68 K 0.59819314566404 0.18507405086863 0.16666666666667 39.098 > 8 69 K 0.09819314566404 0.18507405086863 0.50000000000000 39.098 > 8 70 K 0.59819314566404 0.18507405086863 0.50000000000000 39.098 > 8 71 K 0.09819314566404 0.18507405086863 0.83333333333333 39.098 > 8 72 K 0.59819314566404 0.18507405086863 0.83333333333333 39.098 > 8 73 K 0.25000000000000 0.00000000000000 0.08333333333333 39.098 > 9 74 K 0.75000000000000 0.00000000000000 0.08333333333333 39.098 > 9 75 K 0.25000000000000 0.00000000000000 0.41666666666667 39.098 > 9 76 K 0.75000000000000 0.00000000000000 0.41666666666667 39.098 > 9 77 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 9 78 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 9 79 K 0.40180685433596 0.18507405086863 0.00000000000000 39.098 > 10 80 K 0.90180685433596 0.18507405086863 0.00000000000000 39.098 > 10 81 K 0.40180685433596 0.18507405086863 0.33333333333333 39.098 > 10 82 K 0.90180685433596 0.18507405086863 0.33333333333333 39.098 > 10 83 K 0.40180685433596 0.18507405086863 0.66666666666667 39.098 > 10 84 K 0.90180685433596 0.18507405086863 0.66666666666667 39.098 > 10 85 K 0.09819314566404 0.81492594913137 0.00000000000000 39.098 > 5 86 K 0.59819314566404 0.81492594913137 0.00000000000000 39.098 > 5 87 K 0.09819314566404 0.81492594913137 0.33333333333333 39.098 > 5 88 K 0.59819314566404 0.81492594913137 0.33333333333333 39.098 > 5 89 K 0.09819314566404 0.81492594913137 0.66666666666667 39.098 > 5 90 K 0.59819314566404 0.81492594913137 0.66666666666667 39.098 > 5 91 K 0.00000000000000 0.50000000000000 0.08333333333333 39.098 > 6 92 K 0.50000000000000 0.50000000000000 0.08333333333333 39.098 > 6 93 K 0.00000000000000 0.50000000000000 0.41666666666667 39.098 > 6 94 K 0.50000000000000 0.50000000000000 0.41666666666667 39.098 > 6 95 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 6 96 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 6 97 K 0.40180685433596 0.81492594913137 0.16666666666667 39.098 > 7 98 K 0.90180685433596 0.81492594913137 0.16666666666667 39.098 > 7 99 K 0.40180685433596 0.81492594913137 0.50000000000000 39.098 > 7 100 K 0.90180685433596 0.81492594913137 0.50000000000000 39.098 > 7 101 K 0.40180685433596 0.81492594913137 0.83333333333333 39.098 > 7 102 K 0.90180685433596 0.81492594913137 0.83333333333333 39.098 > 7 103 K 0.34819314566404 0.68507405086863 0.00000000000000 39.098 > 8 104 K 0.84819314566404 0.68507405086863 0.00000000000000 39.098 > 8 105 K 0.34819314566404 0.68507405086863 0.33333333333333 39.098 > 8 106 K 0.84819314566404 0.68507405086863 0.33333333333333 39.098 > 8 107 K 0.34819314566404 0.68507405086863 0.66666666666667 39.098 > 8 108 K 0.84819314566404 0.68507405086863 0.66666666666667 39.098 > 8 109 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 9 110 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 9 111 K 0.00000000000000 0.50000000000000 0.58333333333333 39.098 > 9 112 K 0.50000000000000 0.50000000000000 0.58333333333333 39.098 > 9 113 K 0.00000000000000 0.50000000000000 0.91666666666667 39.098 > 9 114 K 0.50000000000000 0.50000000000000 0.91666666666667 39.098 > 9 115 K 0.15180685433596 0.68507405086863 0.16666666666667 39.098 > 10 116 K 0.65180685433596 0.68507405086863 0.16666666666667 39.098 > 10 117 K 0.15180685433596 0.68507405086863 0.50000000000000 39.098 > 10 118 K 0.65180685433596 0.68507405086863 0.50000000000000 39.098 > 10 119 K 0.15180685433596 0.68507405086863 0.83333333333333 39.098 > 10 120 K 0.65180685433596 0.68507405086863 0.83333333333333 39.098 > 10 *121 In 0.00000000000000 0.00000000000000 0.08333333333333 114.818 > 11 122 In 0.50000000000000 0.00000000000000 0.08333333333333 114.818 > 11 123 In 0.00000000000000 0.00000000000000 0.41666666666667 114.818 > 11 124 In 0.50000000000000 0.00000000000000 0.41666666666667 114.818 > 11 125 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 11 126 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 11 127 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 12 128 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 12 129 In 0.00000000000000 0.00000000000000 0.58333333333333 114.818 > 12 130 In 0.50000000000000 0.00000000000000 0.58333333333333 114.818 > 12 131 In 0.00000000000000 0.00000000000000 0.91666666666667 114.818 > 12 132 In 0.50000000000000 0.00000000000000 0.91666666666667 114.818 > 12 133 In 0.25000000000000 0.50000000000000 0.25000000000000 114.818 > 11 134 In 0.75000000000000 0.50000000000000 0.25000000000000 114.818 > 11 135 In 0.25000000000000 0.50000000000000 0.58333333333333 114.818 > 11 136 In 0.75000000000000 0.50000000000000 0.58333333333333 114.818 > 11 137 In 0.25000000000000 0.50000000000000 0.91666666666667 114.818 > 11 138 In 0.75000000000000 0.50000000000000 0.91666666666667 114.818 > 11 139 In 0.25000000000000 0.50000000000000 0.08333333333333 114.818 > 12 140 In 0.75000000000000 0.50000000000000 0.08333333333333 114.818 > 12 141 In 0.25000000000000 0.50000000000000 0.41666666666667 114.818 > 12 142 In 0.75000000000000 0.50000000000000 0.41666666666667 114.818 > 12 143 In 0.25000000000000 0.50000000000000 0.75000000000000 114.818 > 12 144 In 0.75000000000000 0.50000000000000 0.75000000000000 114.818 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4941971 0.0000000 0.0000000 0.0000000 6.3498625 0.0000000 0.0000000 0.0000000 8.3188685 -------------------------- Born effective charges -------------------------- 1 P -2.4537273 0.6297311 0.0000000 0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 2 P -2.4537273 0.6297311 0.0000000 0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 3 P -2.4537273 -0.6297311 0.0000000 -0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 4 P -2.4537273 -0.6297311 0.0000000 -0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 5 K 0.9623569 -0.3555874 0.0000000 -0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 6 K 1.4929689 0.0000000 0.0000000 0.0000000 0.3768868 0.0000000 0.0000000 0.0000000 0.7496084 7 K 0.9623569 0.3555874 0.0000000 0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 8 K 0.9623569 0.3555874 0.0000000 0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 9 K 1.4929689 0.0000000 0.0000000 0.0000000 0.3768868 0.0000000 0.0000000 0.0000000 0.7496084 10 K 0.9623569 -0.3555874 0.0000000 -0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 11 In 1.4897720 0.0000000 0.0000000 0.0000000 1.2337268 0.0000000 0.0000000 0.0000000 3.6216329 12 In 1.4897720 0.0000000 0.0000000 0.0000000 1.2337268 0.0000000 0.0000000 0.0000000 3.6216329 ---------------------------------------------------------------------------- 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: 9540/9540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 240 - Time: 1.642 Solver_block: 200 / 240 - Time: 1.638 Solver_block: 240 / 240 - Time: 0.734 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.090 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 9540/9540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:52:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:41]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.823231745000000 7.213616144999998 3.383174710000000 b 3.823231745000000 -7.213616144999998 3.383174710000000 c 3.823231745000000 7.213616144999998 -3.383174710000000 Atomic positions (fractional): 1 P 0.40301147668696 0.68980131817030 0.09281279485726 30.974 2 P 0.59698852331304 0.31019868182970 0.90718720514274 30.974 3 P 0.09698852331304 0.18980131817030 0.28678984148334 30.974 4 P 0.90301147668696 0.81019868182970 0.71321015851666 30.974 5 K 0.81492594913137 0.19638629132809 0.01131224045946 39.098 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 7 K 0.31492594913137 0.30361370867191 0.61853965780328 39.098 8 K 0.68507405086863 0.69638629132809 0.38146034219672 39.098 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.18507405086863 0.80361370867191 0.98868775954054 39.098 11 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.292926980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.427232289999996 0.000000000000000 c 0.000000000000000 0.000000000000000 20.299048259999999 Atomic positions (fractional): 1 P 0.34490065908515 0.40301147668696 0.00000000000000 30.974 > 1 2 P 0.84490065908515 0.40301147668696 0.00000000000000 30.974 > 1 3 P 0.34490065908515 0.40301147668696 0.33333333333333 30.974 > 1 4 P 0.84490065908515 0.40301147668696 0.33333333333333 30.974 > 1 5 P 0.34490065908515 0.40301147668696 0.66666666666667 30.974 > 1 6 P 0.84490065908515 0.40301147668696 0.66666666666667 30.974 > 1 7 P 0.40509934091485 0.09698852331304 0.16666666666667 30.974 > 7 8 P 0.90509934091485 0.09698852331304 0.16666666666667 30.974 > 7 9 P 0.40509934091485 0.09698852331304 0.50000000000000 30.974 > 7 10 P 0.90509934091485 0.09698852331304 0.50000000000000 30.974 > 7 11 P 0.40509934091485 0.09698852331304 0.83333333333333 30.974 > 7 12 P 0.90509934091485 0.09698852331304 0.83333333333333 30.974 > 7 13 P 0.09490065908515 0.09698852331304 0.00000000000000 30.974 > 13 14 P 0.59490065908515 0.09698852331304 0.00000000000000 30.974 > 13 15 P 0.09490065908515 0.09698852331304 0.33333333333333 30.974 > 13 16 P 0.59490065908515 0.09698852331304 0.33333333333333 30.974 > 13 17 P 0.09490065908515 0.09698852331304 0.66666666666667 30.974 > 13 18 P 0.59490065908515 0.09698852331304 0.66666666666667 30.974 > 13 19 P 0.15509934091485 0.40301147668696 0.16666666666667 30.974 > 19 20 P 0.65509934091485 0.40301147668696 0.16666666666667 30.974 > 19 21 P 0.15509934091485 0.40301147668696 0.50000000000000 30.974 > 19 22 P 0.65509934091485 0.40301147668696 0.50000000000000 30.974 > 19 23 P 0.15509934091485 0.40301147668696 0.83333333333333 30.974 > 19 24 P 0.65509934091485 0.40301147668696 0.83333333333333 30.974 > 19 25 P 0.09490065908515 0.90301147668696 0.16666666666667 30.974 > 1 26 P 0.59490065908515 0.90301147668696 0.16666666666667 30.974 > 1 27 P 0.09490065908515 0.90301147668696 0.50000000000000 30.974 > 1 28 P 0.59490065908515 0.90301147668696 0.50000000000000 30.974 > 1 29 P 0.09490065908515 0.90301147668696 0.83333333333333 30.974 > 1 30 P 0.59490065908515 0.90301147668696 0.83333333333333 30.974 > 1 31 P 0.15509934091485 0.59698852331304 0.00000000000000 30.974 > 7 32 P 0.65509934091485 0.59698852331304 0.00000000000000 30.974 > 7 33 P 0.15509934091485 0.59698852331304 0.33333333333333 30.974 > 7 34 P 0.65509934091485 0.59698852331304 0.33333333333333 30.974 > 7 35 P 0.15509934091485 0.59698852331304 0.66666666666667 30.974 > 7 36 P 0.65509934091485 0.59698852331304 0.66666666666667 30.974 > 7 37 P 0.34490065908515 0.59698852331304 0.16666666666667 30.974 > 13 38 P 0.84490065908515 0.59698852331304 0.16666666666667 30.974 > 13 39 P 0.34490065908515 0.59698852331304 0.50000000000000 30.974 > 13 40 P 0.84490065908515 0.59698852331304 0.50000000000000 30.974 > 13 41 P 0.34490065908515 0.59698852331304 0.83333333333333 30.974 > 13 42 P 0.84490065908515 0.59698852331304 0.83333333333333 30.974 > 13 43 P 0.40509934091485 0.90301147668696 0.00000000000000 30.974 > 19 44 P 0.90509934091485 0.90301147668696 0.00000000000000 30.974 > 19 45 P 0.40509934091485 0.90301147668696 0.33333333333333 30.974 > 19 46 P 0.90509934091485 0.90301147668696 0.33333333333333 30.974 > 19 47 P 0.40509934091485 0.90301147668696 0.66666666666667 30.974 > 19 48 P 0.90509934091485 0.90301147668696 0.66666666666667 30.974 > 19 49 K 0.34819314566404 0.31492594913137 0.16666666666667 39.098 > 49 50 K 0.84819314566404 0.31492594913137 0.16666666666667 39.098 > 49 51 K 0.34819314566404 0.31492594913137 0.50000000000000 39.098 > 49 52 K 0.84819314566404 0.31492594913137 0.50000000000000 39.098 > 49 53 K 0.34819314566404 0.31492594913137 0.83333333333333 39.098 > 49 54 K 0.84819314566404 0.31492594913137 0.83333333333333 39.098 > 49 55 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 55 56 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 55 57 K 0.25000000000000 0.00000000000000 0.58333333333333 39.098 > 55 58 K 0.75000000000000 0.00000000000000 0.58333333333333 39.098 > 55 59 K 0.25000000000000 0.00000000000000 0.91666666666667 39.098 > 55 60 K 0.75000000000000 0.00000000000000 0.91666666666667 39.098 > 55 61 K 0.15180685433596 0.31492594913137 0.00000000000000 39.098 > 61 62 K 0.65180685433596 0.31492594913137 0.00000000000000 39.098 > 61 63 K 0.15180685433596 0.31492594913137 0.33333333333333 39.098 > 61 64 K 0.65180685433596 0.31492594913137 0.33333333333333 39.098 > 61 65 K 0.15180685433596 0.31492594913137 0.66666666666667 39.098 > 61 66 K 0.65180685433596 0.31492594913137 0.66666666666667 39.098 > 61 67 K 0.09819314566404 0.18507405086863 0.16666666666667 39.098 > 67 68 K 0.59819314566404 0.18507405086863 0.16666666666667 39.098 > 67 69 K 0.09819314566404 0.18507405086863 0.50000000000000 39.098 > 67 70 K 0.59819314566404 0.18507405086863 0.50000000000000 39.098 > 67 71 K 0.09819314566404 0.18507405086863 0.83333333333333 39.098 > 67 72 K 0.59819314566404 0.18507405086863 0.83333333333333 39.098 > 67 73 K 0.25000000000000 0.00000000000000 0.08333333333333 39.098 > 73 74 K 0.75000000000000 0.00000000000000 0.08333333333333 39.098 > 73 75 K 0.25000000000000 0.00000000000000 0.41666666666667 39.098 > 73 76 K 0.75000000000000 0.00000000000000 0.41666666666667 39.098 > 73 77 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 73 78 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 73 79 K 0.40180685433596 0.18507405086863 0.00000000000000 39.098 > 79 80 K 0.90180685433596 0.18507405086863 0.00000000000000 39.098 > 79 81 K 0.40180685433596 0.18507405086863 0.33333333333333 39.098 > 79 82 K 0.90180685433596 0.18507405086863 0.33333333333333 39.098 > 79 83 K 0.40180685433596 0.18507405086863 0.66666666666667 39.098 > 79 84 K 0.90180685433596 0.18507405086863 0.66666666666667 39.098 > 79 85 K 0.09819314566404 0.81492594913137 0.00000000000000 39.098 > 49 86 K 0.59819314566404 0.81492594913137 0.00000000000000 39.098 > 49 87 K 0.09819314566404 0.81492594913137 0.33333333333333 39.098 > 49 88 K 0.59819314566404 0.81492594913137 0.33333333333333 39.098 > 49 89 K 0.09819314566404 0.81492594913137 0.66666666666667 39.098 > 49 90 K 0.59819314566404 0.81492594913137 0.66666666666667 39.098 > 49 91 K 0.00000000000000 0.50000000000000 0.08333333333333 39.098 > 55 92 K 0.50000000000000 0.50000000000000 0.08333333333333 39.098 > 55 93 K 0.00000000000000 0.50000000000000 0.41666666666667 39.098 > 55 94 K 0.50000000000000 0.50000000000000 0.41666666666667 39.098 > 55 95 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 55 96 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 55 97 K 0.40180685433596 0.81492594913137 0.16666666666667 39.098 > 61 98 K 0.90180685433596 0.81492594913137 0.16666666666667 39.098 > 61 99 K 0.40180685433596 0.81492594913137 0.50000000000000 39.098 > 61 100 K 0.90180685433596 0.81492594913137 0.50000000000000 39.098 > 61 101 K 0.40180685433596 0.81492594913137 0.83333333333333 39.098 > 61 102 K 0.90180685433596 0.81492594913137 0.83333333333333 39.098 > 61 103 K 0.34819314566404 0.68507405086863 0.00000000000000 39.098 > 67 104 K 0.84819314566404 0.68507405086863 0.00000000000000 39.098 > 67 105 K 0.34819314566404 0.68507405086863 0.33333333333333 39.098 > 67 106 K 0.84819314566404 0.68507405086863 0.33333333333333 39.098 > 67 107 K 0.34819314566404 0.68507405086863 0.66666666666667 39.098 > 67 108 K 0.84819314566404 0.68507405086863 0.66666666666667 39.098 > 67 109 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 73 110 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 73 111 K 0.00000000000000 0.50000000000000 0.58333333333333 39.098 > 73 112 K 0.50000000000000 0.50000000000000 0.58333333333333 39.098 > 73 113 K 0.00000000000000 0.50000000000000 0.91666666666667 39.098 > 73 114 K 0.50000000000000 0.50000000000000 0.91666666666667 39.098 > 73 115 K 0.15180685433596 0.68507405086863 0.16666666666667 39.098 > 79 116 K 0.65180685433596 0.68507405086863 0.16666666666667 39.098 > 79 117 K 0.15180685433596 0.68507405086863 0.50000000000000 39.098 > 79 118 K 0.65180685433596 0.68507405086863 0.50000000000000 39.098 > 79 119 K 0.15180685433596 0.68507405086863 0.83333333333333 39.098 > 79 120 K 0.65180685433596 0.68507405086863 0.83333333333333 39.098 > 79 121 In 0.00000000000000 0.00000000000000 0.08333333333333 114.818 > 121 122 In 0.50000000000000 0.00000000000000 0.08333333333333 114.818 > 121 123 In 0.00000000000000 0.00000000000000 0.41666666666667 114.818 > 121 124 In 0.50000000000000 0.00000000000000 0.41666666666667 114.818 > 121 125 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 121 126 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 121 127 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 127 128 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 127 129 In 0.00000000000000 0.00000000000000 0.58333333333333 114.818 > 127 130 In 0.50000000000000 0.00000000000000 0.58333333333333 114.818 > 127 131 In 0.00000000000000 0.00000000000000 0.91666666666667 114.818 > 127 132 In 0.50000000000000 0.00000000000000 0.91666666666667 114.818 > 127 133 In 0.25000000000000 0.50000000000000 0.25000000000000 114.818 > 121 134 In 0.75000000000000 0.50000000000000 0.25000000000000 114.818 > 121 135 In 0.25000000000000 0.50000000000000 0.58333333333333 114.818 > 121 136 In 0.75000000000000 0.50000000000000 0.58333333333333 114.818 > 121 137 In 0.25000000000000 0.50000000000000 0.91666666666667 114.818 > 121 138 In 0.75000000000000 0.50000000000000 0.91666666666667 114.818 > 121 139 In 0.25000000000000 0.50000000000000 0.08333333333333 114.818 > 127 140 In 0.75000000000000 0.50000000000000 0.08333333333333 114.818 > 127 141 In 0.25000000000000 0.50000000000000 0.41666666666667 114.818 > 127 142 In 0.75000000000000 0.50000000000000 0.41666666666667 114.818 > 127 143 In 0.25000000000000 0.50000000000000 0.75000000000000 114.818 > 127 144 In 0.75000000000000 0.50000000000000 0.75000000000000 114.818 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4941971 0.0000000 0.0000000 0.0000000 6.3498625 0.0000000 0.0000000 0.0000000 8.3188685 -------------------------- Born effective charges -------------------------- 1 P -2.4537273 0.6297311 0.0000000 0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 2 P -2.4537273 0.6297311 0.0000000 0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 3 P -2.4537273 -0.6297311 0.0000000 -0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 4 P -2.4537273 -0.6297311 0.0000000 -0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 5 K 0.9623569 -0.3555874 0.0000000 -0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 6 K 1.4929689 0.0000000 0.0000000 0.0000000 0.3768868 0.0000000 0.0000000 0.0000000 0.7496084 7 K 0.9623569 0.3555874 0.0000000 0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 8 K 0.9623569 0.3555874 0.0000000 0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 9 K 1.4929689 0.0000000 0.0000000 0.0000000 0.3768868 0.0000000 0.0000000 0.0000000 0.7496084 10 K 0.9623569 -0.3555874 0.0000000 -0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 11 In 1.4897720 0.0000000 0.0000000 0.0000000 1.2337268 0.0000000 0.0000000 0.0000000 3.6216329 12 In 1.4897720 0.0000000 0.0000000 0.0000000 1.2337268 0.0000000 0.0000000 0.0000000 3.6216329 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 2026-01-08 04:52:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:53:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.823231745000000 7.213616144999998 3.383174710000000 b 3.823231745000000 -7.213616144999998 3.383174710000000 c 3.823231745000000 7.213616144999998 -3.383174710000000 Atomic positions (fractional): 1 P 0.40301147668696 0.68980131817030 0.09281279485726 30.974 2 P 0.59698852331304 0.31019868182970 0.90718720514274 30.974 3 P 0.09698852331304 0.18980131817030 0.28678984148334 30.974 4 P 0.90301147668696 0.81019868182970 0.71321015851666 30.974 5 K 0.81492594913137 0.19638629132809 0.01131224045946 39.098 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 7 K 0.31492594913137 0.30361370867191 0.61853965780328 39.098 8 K 0.68507405086863 0.69638629132809 0.38146034219672 39.098 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.18507405086863 0.80361370867191 0.98868775954054 39.098 11 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.292926980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.427232289999996 0.000000000000000 c 0.000000000000000 0.000000000000000 20.299048259999999 Atomic positions (fractional): 1 P 0.34490065908515 0.40301147668696 0.00000000000000 30.974 > 1 2 P 0.84490065908515 0.40301147668696 0.00000000000000 30.974 > 1 3 P 0.34490065908515 0.40301147668696 0.33333333333333 30.974 > 1 4 P 0.84490065908515 0.40301147668696 0.33333333333333 30.974 > 1 5 P 0.34490065908515 0.40301147668696 0.66666666666667 30.974 > 1 6 P 0.84490065908515 0.40301147668696 0.66666666666667 30.974 > 1 7 P 0.40509934091485 0.09698852331304 0.16666666666667 30.974 > 7 8 P 0.90509934091485 0.09698852331304 0.16666666666667 30.974 > 7 9 P 0.40509934091485 0.09698852331304 0.50000000000000 30.974 > 7 10 P 0.90509934091485 0.09698852331304 0.50000000000000 30.974 > 7 11 P 0.40509934091485 0.09698852331304 0.83333333333333 30.974 > 7 12 P 0.90509934091485 0.09698852331304 0.83333333333333 30.974 > 7 13 P 0.09490065908515 0.09698852331304 0.00000000000000 30.974 > 13 14 P 0.59490065908515 0.09698852331304 0.00000000000000 30.974 > 13 15 P 0.09490065908515 0.09698852331304 0.33333333333333 30.974 > 13 16 P 0.59490065908515 0.09698852331304 0.33333333333333 30.974 > 13 17 P 0.09490065908515 0.09698852331304 0.66666666666667 30.974 > 13 18 P 0.59490065908515 0.09698852331304 0.66666666666667 30.974 > 13 19 P 0.15509934091485 0.40301147668696 0.16666666666667 30.974 > 19 20 P 0.65509934091485 0.40301147668696 0.16666666666667 30.974 > 19 21 P 0.15509934091485 0.40301147668696 0.50000000000000 30.974 > 19 22 P 0.65509934091485 0.40301147668696 0.50000000000000 30.974 > 19 23 P 0.15509934091485 0.40301147668696 0.83333333333333 30.974 > 19 24 P 0.65509934091485 0.40301147668696 0.83333333333333 30.974 > 19 25 P 0.09490065908515 0.90301147668696 0.16666666666667 30.974 > 1 26 P 0.59490065908515 0.90301147668696 0.16666666666667 30.974 > 1 27 P 0.09490065908515 0.90301147668696 0.50000000000000 30.974 > 1 28 P 0.59490065908515 0.90301147668696 0.50000000000000 30.974 > 1 29 P 0.09490065908515 0.90301147668696 0.83333333333333 30.974 > 1 30 P 0.59490065908515 0.90301147668696 0.83333333333333 30.974 > 1 31 P 0.15509934091485 0.59698852331304 0.00000000000000 30.974 > 7 32 P 0.65509934091485 0.59698852331304 0.00000000000000 30.974 > 7 33 P 0.15509934091485 0.59698852331304 0.33333333333333 30.974 > 7 34 P 0.65509934091485 0.59698852331304 0.33333333333333 30.974 > 7 35 P 0.15509934091485 0.59698852331304 0.66666666666667 30.974 > 7 36 P 0.65509934091485 0.59698852331304 0.66666666666667 30.974 > 7 37 P 0.34490065908515 0.59698852331304 0.16666666666667 30.974 > 13 38 P 0.84490065908515 0.59698852331304 0.16666666666667 30.974 > 13 39 P 0.34490065908515 0.59698852331304 0.50000000000000 30.974 > 13 40 P 0.84490065908515 0.59698852331304 0.50000000000000 30.974 > 13 41 P 0.34490065908515 0.59698852331304 0.83333333333333 30.974 > 13 42 P 0.84490065908515 0.59698852331304 0.83333333333333 30.974 > 13 43 P 0.40509934091485 0.90301147668696 0.00000000000000 30.974 > 19 44 P 0.90509934091485 0.90301147668696 0.00000000000000 30.974 > 19 45 P 0.40509934091485 0.90301147668696 0.33333333333333 30.974 > 19 46 P 0.90509934091485 0.90301147668696 0.33333333333333 30.974 > 19 47 P 0.40509934091485 0.90301147668696 0.66666666666667 30.974 > 19 48 P 0.90509934091485 0.90301147668696 0.66666666666667 30.974 > 19 49 K 0.34819314566404 0.31492594913137 0.16666666666667 39.098 > 49 50 K 0.84819314566404 0.31492594913137 0.16666666666667 39.098 > 49 51 K 0.34819314566404 0.31492594913137 0.50000000000000 39.098 > 49 52 K 0.84819314566404 0.31492594913137 0.50000000000000 39.098 > 49 53 K 0.34819314566404 0.31492594913137 0.83333333333333 39.098 > 49 54 K 0.84819314566404 0.31492594913137 0.83333333333333 39.098 > 49 55 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 55 56 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 55 57 K 0.25000000000000 0.00000000000000 0.58333333333333 39.098 > 55 58 K 0.75000000000000 0.00000000000000 0.58333333333333 39.098 > 55 59 K 0.25000000000000 0.00000000000000 0.91666666666667 39.098 > 55 60 K 0.75000000000000 0.00000000000000 0.91666666666667 39.098 > 55 61 K 0.15180685433596 0.31492594913137 0.00000000000000 39.098 > 61 62 K 0.65180685433596 0.31492594913137 0.00000000000000 39.098 > 61 63 K 0.15180685433596 0.31492594913137 0.33333333333333 39.098 > 61 64 K 0.65180685433596 0.31492594913137 0.33333333333333 39.098 > 61 65 K 0.15180685433596 0.31492594913137 0.66666666666667 39.098 > 61 66 K 0.65180685433596 0.31492594913137 0.66666666666667 39.098 > 61 67 K 0.09819314566404 0.18507405086863 0.16666666666667 39.098 > 67 68 K 0.59819314566404 0.18507405086863 0.16666666666667 39.098 > 67 69 K 0.09819314566404 0.18507405086863 0.50000000000000 39.098 > 67 70 K 0.59819314566404 0.18507405086863 0.50000000000000 39.098 > 67 71 K 0.09819314566404 0.18507405086863 0.83333333333333 39.098 > 67 72 K 0.59819314566404 0.18507405086863 0.83333333333333 39.098 > 67 73 K 0.25000000000000 0.00000000000000 0.08333333333333 39.098 > 73 74 K 0.75000000000000 0.00000000000000 0.08333333333333 39.098 > 73 75 K 0.25000000000000 0.00000000000000 0.41666666666667 39.098 > 73 76 K 0.75000000000000 0.00000000000000 0.41666666666667 39.098 > 73 77 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 73 78 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 73 79 K 0.40180685433596 0.18507405086863 0.00000000000000 39.098 > 79 80 K 0.90180685433596 0.18507405086863 0.00000000000000 39.098 > 79 81 K 0.40180685433596 0.18507405086863 0.33333333333333 39.098 > 79 82 K 0.90180685433596 0.18507405086863 0.33333333333333 39.098 > 79 83 K 0.40180685433596 0.18507405086863 0.66666666666667 39.098 > 79 84 K 0.90180685433596 0.18507405086863 0.66666666666667 39.098 > 79 85 K 0.09819314566404 0.81492594913137 0.00000000000000 39.098 > 49 86 K 0.59819314566404 0.81492594913137 0.00000000000000 39.098 > 49 87 K 0.09819314566404 0.81492594913137 0.33333333333333 39.098 > 49 88 K 0.59819314566404 0.81492594913137 0.33333333333333 39.098 > 49 89 K 0.09819314566404 0.81492594913137 0.66666666666667 39.098 > 49 90 K 0.59819314566404 0.81492594913137 0.66666666666667 39.098 > 49 91 K 0.00000000000000 0.50000000000000 0.08333333333333 39.098 > 55 92 K 0.50000000000000 0.50000000000000 0.08333333333333 39.098 > 55 93 K 0.00000000000000 0.50000000000000 0.41666666666667 39.098 > 55 94 K 0.50000000000000 0.50000000000000 0.41666666666667 39.098 > 55 95 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 55 96 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 55 97 K 0.40180685433596 0.81492594913137 0.16666666666667 39.098 > 61 98 K 0.90180685433596 0.81492594913137 0.16666666666667 39.098 > 61 99 K 0.40180685433596 0.81492594913137 0.50000000000000 39.098 > 61 100 K 0.90180685433596 0.81492594913137 0.50000000000000 39.098 > 61 101 K 0.40180685433596 0.81492594913137 0.83333333333333 39.098 > 61 102 K 0.90180685433596 0.81492594913137 0.83333333333333 39.098 > 61 103 K 0.34819314566404 0.68507405086863 0.00000000000000 39.098 > 67 104 K 0.84819314566404 0.68507405086863 0.00000000000000 39.098 > 67 105 K 0.34819314566404 0.68507405086863 0.33333333333333 39.098 > 67 106 K 0.84819314566404 0.68507405086863 0.33333333333333 39.098 > 67 107 K 0.34819314566404 0.68507405086863 0.66666666666667 39.098 > 67 108 K 0.84819314566404 0.68507405086863 0.66666666666667 39.098 > 67 109 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 73 110 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 73 111 K 0.00000000000000 0.50000000000000 0.58333333333333 39.098 > 73 112 K 0.50000000000000 0.50000000000000 0.58333333333333 39.098 > 73 113 K 0.00000000000000 0.50000000000000 0.91666666666667 39.098 > 73 114 K 0.50000000000000 0.50000000000000 0.91666666666667 39.098 > 73 115 K 0.15180685433596 0.68507405086863 0.16666666666667 39.098 > 79 116 K 0.65180685433596 0.68507405086863 0.16666666666667 39.098 > 79 117 K 0.15180685433596 0.68507405086863 0.50000000000000 39.098 > 79 118 K 0.65180685433596 0.68507405086863 0.50000000000000 39.098 > 79 119 K 0.15180685433596 0.68507405086863 0.83333333333333 39.098 > 79 120 K 0.65180685433596 0.68507405086863 0.83333333333333 39.098 > 79 121 In 0.00000000000000 0.00000000000000 0.08333333333333 114.818 > 121 122 In 0.50000000000000 0.00000000000000 0.08333333333333 114.818 > 121 123 In 0.00000000000000 0.00000000000000 0.41666666666667 114.818 > 121 124 In 0.50000000000000 0.00000000000000 0.41666666666667 114.818 > 121 125 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 121 126 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 121 127 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 127 128 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 127 129 In 0.00000000000000 0.00000000000000 0.58333333333333 114.818 > 127 130 In 0.50000000000000 0.00000000000000 0.58333333333333 114.818 > 127 131 In 0.00000000000000 0.00000000000000 0.91666666666667 114.818 > 127 132 In 0.50000000000000 0.00000000000000 0.91666666666667 114.818 > 127 133 In 0.25000000000000 0.50000000000000 0.25000000000000 114.818 > 121 134 In 0.75000000000000 0.50000000000000 0.25000000000000 114.818 > 121 135 In 0.25000000000000 0.50000000000000 0.58333333333333 114.818 > 121 136 In 0.75000000000000 0.50000000000000 0.58333333333333 114.818 > 121 137 In 0.25000000000000 0.50000000000000 0.91666666666667 114.818 > 121 138 In 0.75000000000000 0.50000000000000 0.91666666666667 114.818 > 121 139 In 0.25000000000000 0.50000000000000 0.08333333333333 114.818 > 127 140 In 0.75000000000000 0.50000000000000 0.08333333333333 114.818 > 127 141 In 0.25000000000000 0.50000000000000 0.41666666666667 114.818 > 127 142 In 0.75000000000000 0.50000000000000 0.41666666666667 114.818 > 127 143 In 0.25000000000000 0.50000000000000 0.75000000000000 114.818 > 127 144 In 0.75000000000000 0.50000000000000 0.75000000000000 114.818 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4941971 0.0000000 0.0000000 0.0000000 6.3498625 0.0000000 0.0000000 0.0000000 8.3188685 -------------------------- Born effective charges -------------------------- 1 P -2.4537273 0.6297311 0.0000000 0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 2 P -2.4537273 0.6297311 0.0000000 0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 3 P -2.4537273 -0.6297311 0.0000000 -0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 4 P -2.4537273 -0.6297311 0.0000000 -0.6240123 -2.1920823 0.0000000 0.0000000 0.0000000 -3.3355226 5 K 0.9623569 -0.3555874 0.0000000 -0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 6 K 1.4929689 0.0000000 0.0000000 0.0000000 0.3768868 0.0000000 0.0000000 0.0000000 0.7496084 7 K 0.9623569 0.3555874 0.0000000 0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 8 K 0.9623569 0.3555874 0.0000000 0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 9 K 1.4929689 0.0000000 0.0000000 0.0000000 0.3768868 0.0000000 0.0000000 0.0000000 0.7496084 10 K 0.9623569 -0.3555874 0.0000000 -0.1978291 1.3867755 0.0000000 0.0000000 0.0000000 1.1499019 11 In 1.4897720 0.0000000 0.0000000 0.0000000 1.2337268 0.0000000 0.0000000 0.0000000 3.6216329 12 In 1.4897720 0.0000000 0.0000000 0.0000000 1.2337268 0.0000000 0.0000000 0.0000000 3.6216329 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 42 ] Grid generation matrix: [ 0 7 7 ] [ 3 0 3 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.564 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.238 ( 0.000 0.000 0.000) 0.000 7.911 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 18.000 0.000 -12.111) 21.695 0.595 ( 14.510 0.000 -13.261) 19.657 0.952 ( 13.661 0.000 -26.683) 29.977 1.642 ( 6.504 0.000 1.058) 6.589 1.654 ( -3.958 -0.000 0.735) 4.026 1.774 ( 2.558 0.000 -2.807) 3.798 1.990 ( -8.839 -0.000 -8.770) 12.452 2.112 ( -9.058 -0.000 1.806) 9.236 2.211 ( -6.237 -0.000 -1.396) 6.392 2.275 ( 1.152 0.000 -1.593) 1.966 2.301 ( 0.541 0.000 -3.914) 3.951 2.773 ( 3.504 0.000 -0.103) 3.505 2.896 ( 1.255 0.000 1.776) 2.174 2.914 ( 0.200 0.000 0.230) 0.305 3.075 ( -3.779 -0.000 -9.848) 10.549 3.338 ( 8.940 0.000 2.705) 9.340 3.452 ( -2.433 -0.000 5.941) 6.420 3.669 ( -14.318 -0.000 -1.353) 14.382 3.709 ( -1.309 -0.000 -0.349) 1.355 4.006 ( 7.502 0.000 -0.169) 7.504 4.141 ( 5.541 0.000 -0.057) 5.541 4.457 ( -3.053 -0.000 -0.766) 3.148 4.576 ( 2.908 0.000 2.707) 3.973 4.901 ( -2.744 -0.000 8.536) 8.966 5.396 ( -2.393 -0.000 4.825) 5.386 5.482 ( -7.733 -0.000 3.017) 8.301 5.546 ( 4.629 0.000 4.821) 6.683 5.716 ( 4.665 0.000 6.288) 7.829 6.525 ( -5.609 -0.000 -6.967) 8.945 6.588 ( 1.737 0.000 -2.877) 3.361 6.778 ( -22.541 -0.000 -26.129) 34.508 7.045 ( -1.030 -0.000 -4.037) 4.166 7.248 ( 1.577 0.000 0.078) 1.579 7.907 ( 2.136 0.000 2.563) 3.336 8.000 ( 6.332 0.000 5.385) 8.312 8.051 ( 1.206 0.000 3.693) 3.885 ======================= Grid point 2 (3/64) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 13.885 0.000 -7.691) 15.873 1.148 ( 12.391 0.000 -12.939) 17.915 1.494 ( 1.723 0.000 -12.012) 12.134 1.613 ( -2.862 -0.000 -3.195) 4.289 1.790 ( 7.927 0.000 -0.726) 7.960 1.909 ( -12.243 -0.000 -5.854) 13.571 1.919 ( 4.999 0.000 -1.864) 5.335 2.135 ( -5.308 -0.000 -14.822) 15.744 2.152 ( 2.040 0.000 6.772) 7.073 2.318 ( -0.208 0.000 -1.172) 1.191 2.350 ( 1.131 0.000 -1.207) 1.654 2.675 ( -7.018 -0.000 9.547) 11.849 2.872 ( 2.104 0.000 -2.987) 3.654 2.935 ( 2.314 0.000 0.648) 2.403 3.128 ( -8.592 -0.000 5.720) 10.322 3.320 ( -2.020 0.000 -11.024) 11.208 3.420 ( 3.156 0.000 6.102) 6.870 3.529 ( -5.084 -0.000 -4.530) 6.809 3.642 ( 0.687 -0.000 3.311) 3.382 4.146 ( 4.943 0.000 1.879) 5.288 4.199 ( 0.710 0.000 0.190) 0.735 4.409 ( -3.132 -0.000 -0.163) 3.136 4.576 ( 2.676 0.000 2.399) 3.594 4.620 ( -2.740 -0.000 10.486) 10.838 5.264 ( -0.835 -0.000 2.696) 2.822 5.346 ( -3.470 -0.000 -1.670) 3.851 5.539 ( 4.028 0.000 4.212) 5.828 5.615 ( 2.607 0.000 9.320) 9.678 6.583 ( -2.024 -0.000 -4.737) 5.151 6.670 ( 1.456 0.000 -1.007) 1.770 6.885 ( -13.742 -0.000 -16.084) 21.155 7.100 ( -2.896 -0.000 -3.950) 4.898 7.320 ( 4.172 0.000 -2.557) 4.893 7.875 ( 1.318 0.000 3.409) 3.655 7.962 ( -0.379 -0.000 4.340) 4.357 7.970 ( 1.494 -0.000 6.223) 6.399 ======================= Grid point 3 (4/64) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 11.507 0.000 -5.839) 12.904 1.565 ( 4.594 0.000 -11.629) 12.503 1.628 ( -2.898 -0.000 -2.809) 4.035 1.679 ( 4.603 0.000 -0.607) 4.643 1.861 ( -11.791 -0.000 -3.349) 12.258 1.865 ( -1.598 -0.000 2.500) 2.967 1.981 ( 4.591 0.000 3.807) 5.964 2.032 ( 5.079 0.000 7.478) 9.040 2.172 ( -9.289 -0.000 -9.256) 13.113 2.321 ( 1.163 -0.000 9.014) 9.089 2.402 ( -0.840 0.000 -3.433) 3.534 2.529 ( -1.065 0.000 -8.610) 8.675 2.807 ( -7.824 -0.000 1.998) 8.075 2.920 ( 1.404 -0.000 6.519) 6.668 3.007 ( 2.793 0.000 -4.709) 5.475 3.199 ( -2.034 -0.000 10.838) 11.027 3.505 ( 2.376 0.000 -3.632) 4.340 3.602 ( 0.189 -0.000 3.248) 3.254 3.758 ( 3.134 0.000 -15.289) 15.606 4.067 ( -1.399 -0.000 7.936) 8.059 4.187 ( 0.001 -0.000 0.093) 0.093 4.271 ( -5.891 -0.000 3.337) 6.770 4.513 ( 3.434 0.000 1.515) 3.753 4.560 ( -0.449 -0.000 1.355) 1.428 5.282 ( 0.434 0.000 -4.422) 4.443 5.398 ( -0.067 0.000 -2.681) 2.682 5.447 ( 0.090 -0.000 6.461) 6.461 5.502 ( 2.449 0.000 5.272) 5.813 6.639 ( -0.198 0.000 -2.437) 2.445 6.676 ( 0.792 0.000 1.849) 2.011 6.972 ( -6.765 -0.000 -10.950) 12.872 7.077 ( -1.837 -0.000 2.111) 2.798 7.522 ( 6.575 0.000 -6.393) 9.171 7.783 ( -5.829 -0.000 5.628) 8.102 7.841 ( 0.927 0.000 2.198) 2.385 7.869 ( 0.822 -0.000 4.438) 4.514 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 8.194 12.670) 15.089 1.020 ( 0.000 10.411 14.535) 17.879 1.507 ( -0.000 -8.731 7.004) 11.193 1.612 ( 0.000 6.828 19.729) 20.877 1.655 ( 0.000 5.600 -0.587) 5.631 1.944 ( -0.000 -4.719 6.405) 7.955 1.983 ( 0.000 12.932 -2.460) 13.164 2.023 ( -0.000 -1.629 -3.549) 3.905 2.425 ( 0.000 6.142 2.592) 6.667 2.460 ( -0.000 0.317 5.760) 5.769 2.508 ( 0.000 4.034 -1.674) 4.367 2.724 ( 0.000 0.798 0.593) 0.994 2.801 ( -0.000 -1.001 -4.318) 4.432 2.984 ( -0.000 -1.990 4.291) 4.730 3.104 ( -0.000 -1.747 -5.496) 5.767 3.252 ( -0.000 -2.310 -9.383) 9.663 3.397 ( -0.000 0.522 14.749) 14.758 3.762 ( -0.000 -4.341 2.912) 5.228 3.845 ( 0.000 -0.205 -5.272) 5.276 3.976 ( 0.000 4.797 2.631) 5.471 4.055 ( 0.000 1.629 2.352) 2.861 4.342 ( -0.000 -10.733 0.101) 10.733 4.350 ( -0.000 -10.062 -4.624) 11.074 4.627 ( -0.000 -2.883 -11.232) 11.596 5.370 ( 0.000 0.872 -5.473) 5.542 5.464 ( 0.000 4.563 -5.826) 7.400 5.490 ( 0.000 2.918 -6.507) 7.131 5.523 ( 0.000 -0.773 -3.768) 3.846 6.618 ( -0.000 -3.189 4.034) 5.142 6.620 ( -0.000 -1.001 2.928) 3.094 7.164 ( -0.000 0.997 4.557) 4.665 7.179 ( -0.000 -4.482 6.805) 8.148 7.380 ( 0.000 3.775 6.339) 7.378 7.757 ( 0.000 0.159 -2.849) 2.854 7.929 ( -0.000 -3.021 0.346) 3.041 7.940 ( 0.000 -0.051 -4.480) 4.480 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.17 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 5.574 11.805 10.870) 16.987 0.774 ( 9.598 10.292 14.016) 19.862 1.238 ( 10.790 17.562 13.994) 24.913 1.401 ( 2.343 -11.252 6.000) 12.966 1.677 ( -2.098 2.253 0.105) 3.080 1.745 ( -5.118 -10.863 10.758) 16.122 2.032 ( -2.634 4.975 -2.403) 6.120 2.128 ( 0.743 5.329 0.051) 5.381 2.269 ( -3.417 3.621 0.759) 5.036 2.338 ( -0.930 5.723 3.832) 6.950 2.475 ( -2.164 12.171 0.113) 12.362 2.776 ( 2.755 0.421 -1.353) 3.098 2.868 ( 0.945 -2.282 -2.606) 3.591 2.953 ( 1.039 2.259 -0.724) 2.590 3.074 ( -3.276 -0.112 9.085) 9.658 3.305 ( 6.590 -3.060 -2.663) 7.739 3.407 ( -0.508 -3.937 -4.648) 6.112 3.657 ( -9.411 -1.214 0.080) 9.489 3.722 ( -7.027 1.196 1.253) 7.237 4.006 ( 6.640 -0.033 0.076) 6.641 4.144 ( 3.824 -0.016 0.630) 3.876 4.334 ( -0.275 -9.555 -1.292) 9.646 4.468 ( 3.825 -8.604 -2.020) 9.630 4.795 ( -1.752 -8.508 -6.200) 10.672 5.440 ( -6.523 1.529 -5.448) 8.635 5.533 ( -4.235 4.895 -5.555) 8.530 5.599 ( 2.681 3.614 -3.660) 5.800 5.744 ( 4.482 1.978 -7.853) 9.256 6.463 ( -4.939 -4.174 8.640) 10.791 6.570 ( 1.747 -2.427 4.827) 5.678 6.674 ( -11.650 -5.507 22.480) 25.912 7.075 ( -0.941 1.877 4.115) 4.620 7.310 ( 1.529 5.150 1.310) 5.530 7.872 ( 3.556 -4.833 -4.525) 7.515 7.924 ( 0.706 0.402 -0.776) 1.124 8.096 ( 4.636 0.948 -4.578) 6.584 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.02 -0.02 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 12.574 3.323 -0.000) 13.006 0.831 ( 14.110 5.585 -0.000) 15.176 1.342 ( -1.400 -11.577 0.000) 11.662 1.406 ( 5.186 9.546 -0.000) 10.864 1.466 ( -3.168 -3.827 0.000) 4.968 1.516 ( -0.830 -3.723 0.000) 3.815 2.076 ( -0.799 11.973 -0.000) 11.999 2.094 ( 5.054 9.873 -0.000) 11.091 2.316 ( 3.468 0.703 -0.000) 3.538 2.339 ( 5.002 1.306 -0.000) 5.170 2.479 ( 0.615 11.196 -0.000) 11.213 2.825 ( -2.800 -1.189 0.000) 3.042 2.880 ( 0.214 1.216 -0.000) 1.234 2.905 ( -6.769 0.392 0.000) 6.780 2.957 ( 1.856 0.786 -0.000) 2.016 3.340 ( -16.980 1.156 0.000) 17.019 3.442 ( -1.408 -4.041 0.000) 4.280 3.493 ( 8.940 -2.618 0.000) 9.316 3.726 ( 1.758 -0.333 0.000) 1.789 4.082 ( -2.921 -6.368 0.000) 7.006 4.184 ( 7.431 -0.341 -0.000) 7.438 4.371 ( 3.433 -2.821 0.000) 4.443 4.565 ( 1.775 -7.454 0.000) 7.662 4.819 ( -2.888 -6.310 0.000) 6.939 5.326 ( -9.646 -0.039 0.000) 9.646 5.541 ( -5.154 6.962 -0.000) 8.662 5.688 ( 0.846 0.477 -0.000) 0.971 5.912 ( 0.653 2.729 -0.000) 2.806 6.042 ( 0.223 1.229 -0.000) 1.249 6.431 ( -0.809 -3.389 0.000) 3.484 6.596 ( 2.973 -0.452 0.000) 3.007 7.012 ( -1.062 1.569 -0.000) 1.894 7.322 ( 0.939 3.463 -0.000) 3.588 7.962 ( 1.908 1.444 -0.000) 2.393 8.005 ( 4.127 -6.375 0.000) 7.594 8.211 ( 1.053 1.393 -0.000) 1.746 ======================= Grid point 10 (8/64) ======================= q-point: (-0.12 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 1.023 -1.362 -10.024) 10.168 1.184 ( 6.755 3.175 -9.386) 11.992 1.346 ( -3.660 -5.224 -6.119) 8.839 1.409 ( -0.989 -7.350 -8.154) 11.022 1.578 ( -2.741 0.304 -13.488) 13.767 1.683 ( 7.353 2.057 2.064) 7.909 2.050 ( 2.319 3.287 3.713) 5.474 2.207 ( 7.901 6.271 3.165) 10.572 2.371 ( -1.961 4.254 0.814) 4.755 2.418 ( -0.041 5.224 0.563) 5.254 2.450 ( 3.303 1.564 2.050) 4.190 2.714 ( -1.745 -0.118 6.205) 6.447 2.834 ( -1.304 -3.315 -0.675) 3.626 2.909 ( -1.860 -1.692 1.702) 3.037 2.976 ( -0.070 -0.231 -7.448) 7.452 3.186 ( -1.334 3.566 -4.982) 6.270 3.386 ( -2.720 -3.443 1.108) 4.526 3.573 ( 2.040 -0.348 3.142) 3.763 3.722 ( 0.772 -0.279 2.548) 2.677 4.035 ( -3.314 -4.391 -3.412) 6.473 4.285 ( 2.413 2.028 1.975) 3.720 4.442 ( 1.087 -4.524 0.112) 4.654 4.538 ( -0.248 -0.179 3.478) 3.491 4.673 ( -4.829 -0.449 4.708) 6.759 5.205 ( -3.244 -0.654 -1.950) 3.841 5.403 ( -0.342 1.804 5.379) 5.684 5.677 ( 1.224 0.653 2.257) 2.650 5.856 ( 1.578 0.595 6.651) 6.862 6.259 ( -2.547 0.270 -17.124) 17.314 6.466 ( -1.775 -1.746 -4.400) 5.055 6.664 ( 1.010 0.176 -1.867) 2.130 7.021 ( -0.516 0.656 -2.108) 2.267 7.357 ( 1.638 1.044 -1.519) 2.466 7.953 ( -0.212 1.912 2.721) 3.332 8.017 ( 1.964 -3.967 4.674) 6.437 8.163 ( 0.253 1.144 4.657) 4.802 ======================= Grid point 11 (9/64) ======================= q-point: (-0.26 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -2.762 -1.568 -13.135) 13.514 1.377 ( -1.174 -1.622 -7.361) 7.629 1.495 ( -0.131 2.983 -10.202) 10.630 1.596 ( -4.086 -3.447 -11.753) 12.912 1.700 ( -1.112 0.318 -0.466) 1.247 1.861 ( -2.998 0.448 -8.177) 8.721 2.033 ( 7.426 -4.082 3.671) 9.235 2.175 ( 1.770 -0.531 4.746) 5.093 2.256 ( 0.311 2.666 1.269) 2.969 2.386 ( 0.977 3.265 3.944) 5.212 2.482 ( 5.644 -4.269 6.670) 9.725 2.616 ( 5.098 11.104 1.480) 12.308 2.808 ( 2.736 -1.994 4.189) 5.386 2.856 ( -0.900 -11.355 -0.332) 11.396 3.074 ( -0.323 3.634 3.160) 4.826 3.376 ( -0.285 -3.528 -1.821) 3.980 3.435 ( -0.623 -0.684 -4.143) 4.245 3.474 ( 3.750 -1.031 -4.999) 6.334 3.639 ( -2.795 0.674 3.123) 4.245 4.107 ( -0.795 0.344 -4.922) 4.998 4.207 ( -1.495 2.410 3.829) 4.765 4.358 ( -5.916 2.286 -0.391) 6.354 4.438 ( -0.366 3.171 4.598) 5.598 4.533 ( -4.749 0.652 2.036) 5.208 5.263 ( -0.185 -0.115 -4.349) 4.354 5.332 ( 3.592 -0.892 4.035) 5.475 5.624 ( 0.002 -0.499 4.148) 4.178 5.683 ( -0.168 -0.599 10.618) 10.636 6.519 ( -2.880 0.681 -6.426) 7.075 6.654 ( 3.879 1.043 -13.371) 13.961 6.693 ( 0.164 0.221 -3.133) 3.145 7.089 ( 2.605 -0.138 -2.581) 3.670 7.463 ( 2.737 -2.710 -4.586) 5.989 7.820 ( -4.656 2.380 6.001) 7.960 7.913 ( 0.086 -1.472 4.827) 5.048 8.045 ( 0.689 0.291 7.209) 7.248 ======================= Grid point 12 (10/64) ======================= q-point: (-0.40 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -5.530 -3.214 -5.481) 8.423 1.496 ( -5.439 -6.130 0.352) 8.203 1.557 ( -0.624 -0.116 -3.648) 3.703 1.660 ( -2.985 2.123 2.295) 4.322 1.749 ( -0.947 1.968 -11.417) 11.624 1.906 ( -0.787 3.368 1.023) 3.607 2.086 ( 1.316 1.158 1.720) 2.456 2.202 ( 5.445 -1.049 3.466) 6.539 2.236 ( 4.671 1.631 -0.588) 4.982 2.423 ( 9.561 -4.611 6.734) 12.571 2.541 ( 3.872 -2.597 -8.717) 9.885 2.656 ( 3.821 2.647 7.735) 9.024 2.769 ( -0.583 -0.698 -6.198) 6.264 2.890 ( -1.226 2.514 7.515) 8.019 3.038 ( 3.402 -3.492 -5.966) 7.705 3.198 ( 0.013 0.055 11.154) 11.154 3.512 ( 1.857 -1.465 -3.242) 4.014 3.533 ( 0.559 0.708 1.757) 1.975 3.843 ( 2.160 -2.936 -13.691) 14.168 4.042 ( 1.908 0.682 8.934) 9.161 4.189 ( -7.289 1.809 -3.019) 8.094 4.236 ( -3.866 3.577 0.514) 5.292 4.377 ( -1.947 2.497 -1.143) 3.367 4.441 ( -4.075 0.161 -1.490) 4.341 5.316 ( -0.245 -0.646 -2.407) 2.504 5.375 ( 0.377 1.660 -2.623) 3.127 5.442 ( -1.371 -0.480 9.192) 9.306 5.510 ( -0.971 -1.399 4.944) 5.229 6.603 ( 0.109 0.928 -3.856) 3.967 6.662 ( -0.463 -0.198 0.516) 0.722 7.073 ( 6.731 2.117 -9.092) 11.509 7.206 ( 6.060 -2.172 0.305) 6.445 7.578 ( -4.230 2.920 2.624) 5.772 7.633 ( 1.574 -4.293 -1.988) 4.986 7.854 ( 0.151 0.621 0.613) 0.886 7.913 ( 0.567 0.334 5.021) 5.064 ======================= Grid point 13 (11/64) ======================= q-point: ( 0.45 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -6.108 -0.789 12.224) 13.688 1.260 ( -2.342 3.524 5.721) 7.116 1.590 ( 0.736 0.258 2.114) 2.254 1.719 ( 1.542 0.557 2.099) 2.663 1.760 ( -0.701 -3.915 1.001) 4.101 1.915 ( -1.055 0.144 -4.193) 4.326 1.976 ( -0.727 9.604 3.517) 10.253 2.225 ( -0.426 -3.768 2.585) 4.589 2.414 ( 3.820 0.646 1.441) 4.133 2.507 ( 1.606 -1.377 -4.155) 4.663 2.528 ( 2.015 6.084 12.510) 14.056 2.619 ( 7.559 5.216 2.956) 9.648 2.837 ( 1.426 -3.972 -0.452) 4.244 2.962 ( -2.106 -3.003 -6.158) 7.168 2.973 ( -0.037 2.396 -1.443) 2.797 3.183 ( -5.748 -2.610 -6.039) 8.736 3.586 ( 6.869 -0.614 4.291) 8.122 3.630 ( 6.762 -0.351 -1.958) 7.049 3.844 ( 3.640 0.543 10.790) 11.400 4.022 ( -3.566 1.944 -1.222) 4.241 4.172 ( -2.223 1.990 -1.624) 3.397 4.238 ( -3.011 -5.510 -7.177) 9.536 4.367 ( -2.250 -4.478 -2.318) 5.521 4.414 ( -3.395 -1.564 -5.468) 6.624 5.303 ( 0.236 0.553 1.592) 1.702 5.364 ( -1.882 0.739 -3.794) 4.299 5.417 ( -1.393 3.581 -2.876) 4.800 5.465 ( 0.539 -1.407 -1.623) 2.215 6.649 ( 0.878 -0.780 0.936) 1.501 6.661 ( 0.457 -0.716 0.093) 0.855 7.213 ( 4.167 -0.867 4.147) 5.943 7.249 ( 1.013 -1.018 1.797) 2.300 7.485 ( 3.115 6.505 5.546) 9.099 7.696 ( -1.160 -3.697 -3.587) 5.280 7.862 ( -0.132 1.101 -1.788) 2.104 7.922 ( 0.553 -2.294 -2.238) 3.252 ======================= Grid point 14 (12/64) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 -0.665 -12.777) 12.795 1.248 ( -0.000 -1.473 -5.203) 5.408 1.600 ( -0.000 -2.535 -2.277) 3.408 1.724 ( 0.000 -0.397 -7.045) 7.056 1.771 ( 0.000 4.236 2.571) 4.955 1.904 ( -0.000 0.751 4.439) 4.502 1.980 ( -0.000 -10.595 -2.297) 10.842 2.191 ( 0.000 2.101 -8.674) 8.925 2.468 ( -0.000 -1.980 -1.533) 2.505 2.477 ( 0.000 0.586 1.520) 1.629 2.577 ( -0.000 -4.616 -5.291) 7.022 2.753 ( -0.000 -3.469 -1.863) 3.937 2.787 ( 0.000 -1.387 -6.801) 6.941 2.956 ( 0.000 5.953 9.193) 10.952 3.014 ( 0.000 2.205 3.203) 3.888 3.070 ( -0.000 0.601 5.332) 5.366 3.664 ( 0.000 1.300 -7.580) 7.691 3.732 ( -0.000 0.885 4.679) 4.762 3.853 ( 0.000 2.132 -7.125) 7.437 4.007 ( -0.000 -3.378 1.351) 3.638 4.114 ( -0.000 -5.063 -3.046) 5.909 4.222 ( 0.000 3.846 7.348) 8.294 4.348 ( 0.000 9.972 -0.758) 10.000 4.374 ( -0.000 -0.461 10.961) 10.971 5.310 ( 0.000 0.447 0.108) 0.460 5.336 ( -0.000 -1.378 4.449) 4.657 5.407 ( -0.000 -4.700 2.248) 5.210 5.471 ( 0.000 1.871 0.807) 2.037 6.655 ( 0.000 0.064 -0.294) 0.301 6.669 ( 0.000 1.531 -0.820) 1.737 7.252 ( 0.000 1.063 -3.067) 3.246 7.252 ( 0.000 -0.230 -1.573) 1.589 7.529 ( -0.000 -3.269 -7.127) 7.841 7.683 ( -0.000 0.067 4.613) 4.614 7.859 ( -0.000 -1.605 2.677) 3.122 7.927 ( 0.000 4.528 0.579) 4.565 ======================= Grid point 15 (13/64) ======================= q-point: ( 0.48 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 2.465 7.541 4.007) 8.888 1.379 ( 5.553 5.713 -3.992) 8.911 1.582 ( -1.620 -0.661 10.014) 10.166 1.645 ( -0.769 -3.966 -1.255) 4.230 1.771 ( -3.692 1.321 5.713) 6.930 1.876 ( 1.575 -4.604 -4.543) 6.657 2.096 ( 1.584 -3.703 -4.422) 5.981 2.219 ( -1.414 9.003 0.403) 9.122 2.379 ( -6.148 -2.917 3.418) 7.615 2.518 ( 0.214 2.139 -5.220) 5.645 2.635 ( -5.474 1.201 7.531) 9.388 2.725 ( -3.623 -1.088 -3.124) 4.906 2.777 ( -0.573 1.381 1.346) 2.012 2.860 ( -0.234 -3.140 -5.989) 6.766 3.048 ( 2.548 3.329 5.754) 7.119 3.146 ( 4.835 0.111 -10.620) 11.669 3.584 ( -5.280 0.730 3.312) 6.275 3.626 ( -8.033 -0.083 -1.039) 8.101 3.857 ( 0.962 1.024 12.860) 12.936 4.047 ( 3.483 -1.873 -4.797) 6.217 4.094 ( 0.231 -4.099 1.084) 4.246 4.188 ( 1.552 -2.883 0.186) 3.280 4.276 ( 6.465 -0.123 3.611) 7.406 4.412 ( 0.374 0.500 -2.458) 2.536 5.304 ( 0.597 -0.156 0.713) 0.943 5.379 ( 0.713 -0.258 -2.494) 2.606 5.412 ( 1.108 -1.689 -5.312) 5.683 5.496 ( 0.420 1.981 -3.564) 4.100 6.616 ( -1.025 -1.415 3.274) 3.711 6.659 ( -0.050 0.344 0.834) 0.904 7.185 ( -4.957 -1.591 6.153) 8.060 7.287 ( -1.352 3.978 -0.244) 4.209 7.534 ( -0.458 -4.559 1.938) 4.975 7.659 ( -0.871 3.001 -1.152) 3.330 7.850 ( 0.451 -1.548 -0.872) 1.833 7.918 ( -0.018 1.320 -2.244) 2.603 ======================= Grid point 16 (14/64) ======================= q-point: ( 0.33 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 2.000 8.810 8.506) 12.408 1.341 ( 2.404 3.029 9.227) 10.005 1.446 ( 6.928 -0.365 12.238) 14.068 1.558 ( -4.113 -2.690 5.199) 7.154 1.656 ( 1.951 -3.581 4.005) 5.716 1.856 ( -1.444 -0.007 4.920) 5.128 2.152 ( -1.279 4.648 -2.178) 5.290 2.205 ( -5.482 3.980 0.592) 6.801 2.248 ( 1.599 1.237 -0.480) 2.078 2.459 ( -5.476 -3.689 -3.647) 7.543 2.597 ( -6.363 5.591 -6.744) 10.827 2.692 ( -0.731 -1.680 -0.308) 1.858 2.814 ( -0.949 3.366 -6.365) 7.263 2.923 ( -4.259 3.247 2.383) 5.862 3.055 ( 1.889 -4.740 -4.282) 6.661 3.364 ( 0.521 1.191 5.166) 5.327 3.404 ( 3.008 1.640 0.061) 3.426 3.575 ( -7.015 2.684 4.979) 9.011 3.597 ( 0.241 -0.409 -1.414) 1.491 4.079 ( 2.041 -2.796 4.514) 5.689 4.147 ( 4.528 0.231 -0.723) 4.591 4.264 ( 4.462 -9.059 1.081) 10.157 4.407 ( 7.964 -1.240 -0.725) 8.092 4.447 ( -1.425 -5.637 -5.866) 8.259 5.283 ( -2.337 0.148 0.482) 2.391 5.403 ( -3.596 1.169 -4.966) 6.242 5.613 ( 1.067 1.367 -4.676) 4.987 5.657 ( 2.733 1.092 -10.285) 10.697 6.496 ( -0.439 -1.839 6.359) 6.634 6.650 ( 1.721 -0.370 1.904) 2.593 6.798 ( -8.163 -2.669 15.851) 18.028 7.162 ( -4.624 1.727 3.715) 6.178 7.508 ( -1.455 5.781 3.986) 7.171 7.722 ( 4.662 -4.286 -5.479) 8.374 7.905 ( 0.780 0.372 -3.440) 3.547 8.047 ( 0.892 0.124 -6.885) 6.943 ======================= Grid point 17 (15/64) ======================= q-point: ( 0.19 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -2.228 0.972 9.625) 9.927 1.223 ( 2.372 -0.517 6.691) 7.118 1.292 ( 2.796 -0.613 9.424) 9.849 1.388 ( 2.293 8.405 7.175) 11.287 1.520 ( 2.699 -4.590 13.101) 14.142 1.771 ( -1.506 4.594 -2.151) 5.292 2.123 ( -5.546 1.946 -3.825) 7.013 2.260 ( 5.115 -0.366 -2.072) 5.531 2.356 ( 0.263 -0.097 -5.775) 5.782 2.401 ( -4.703 -9.315 -0.230) 10.438 2.565 ( -7.089 2.881 -0.883) 7.703 2.717 ( -1.713 -1.716 -3.403) 4.178 2.849 ( -1.466 7.106 -0.651) 7.284 2.915 ( -3.194 1.494 -3.123) 4.711 2.980 ( -0.131 1.259 6.492) 6.614 3.242 ( -6.295 -0.850 6.435) 9.042 3.336 ( 2.205 1.530 -1.162) 2.924 3.567 ( 2.818 0.083 -2.510) 3.775 3.713 ( 1.599 -0.470 -3.133) 3.549 3.989 ( 1.520 0.312 4.922) 5.161 4.266 ( 3.593 -6.441 -1.094) 7.456 4.354 ( 7.880 1.356 -0.455) 8.009 4.523 ( 4.868 -2.208 -2.513) 5.906 4.619 ( 0.233 -3.331 -5.291) 6.256 5.195 ( -2.816 -0.059 1.872) 3.382 5.451 ( -4.749 1.812 -6.022) 7.881 5.693 ( -0.520 0.635 -2.271) 2.415 5.872 ( 0.001 0.629 -6.740) 6.770 6.247 ( -1.130 -1.169 15.471) 15.556 6.451 ( -0.087 0.401 5.100) 5.117 6.656 ( 1.803 -0.800 2.025) 2.827 7.035 ( -1.963 0.516 2.053) 2.887 7.395 ( -2.536 1.956 1.876) 3.712 7.922 ( 3.613 -3.194 -3.528) 5.975 8.013 ( 1.861 2.174 -3.875) 4.817 8.177 ( -0.921 0.127 -4.719) 4.810 ======================= Grid point 18 (16/64) ======================= q-point: ( 0.05 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.330 -0.038 -0.000) 0.333 1.049 ( -8.877 -3.153 0.000) 9.421 1.268 ( 6.045 5.269 -0.000) 8.019 1.314 ( 0.729 8.572 -0.000) 8.603 1.423 ( 2.082 1.430 -0.000) 2.526 1.735 ( -9.993 -3.062 0.000) 10.451 2.090 ( -2.587 -5.138 0.000) 5.753 2.229 ( -7.937 -11.642 0.000) 14.090 2.376 ( -1.404 -2.111 0.000) 2.535 2.442 ( -5.221 0.819 -0.000) 5.285 2.461 ( 1.401 -2.758 0.000) 3.094 2.720 ( 5.666 0.726 -0.000) 5.712 2.829 ( 0.340 1.712 -0.000) 1.745 2.911 ( -1.456 -0.099 0.000) 1.459 2.998 ( -1.978 -1.692 0.000) 2.603 3.091 ( 7.133 0.204 -0.000) 7.136 3.406 ( 2.284 1.979 -0.000) 3.022 3.603 ( -2.543 0.552 -0.000) 2.602 3.750 ( -0.632 0.104 -0.000) 0.641 3.995 ( 4.596 6.034 -0.000) 7.585 4.304 ( -1.881 -2.806 0.000) 3.379 4.445 ( -1.734 5.454 -0.000) 5.723 4.580 ( -3.007 0.683 -0.000) 3.084 4.731 ( 7.299 -0.186 -0.000) 7.301 5.187 ( 4.524 0.361 -0.000) 4.539 5.472 ( 0.848 -2.110 0.000) 2.274 5.702 ( -0.763 -0.495 0.000) 0.910 5.931 ( -1.091 -0.753 0.000) 1.326 6.048 ( -0.375 -0.786 0.000) 0.871 6.413 ( 1.068 2.042 -0.000) 2.305 6.639 ( -1.116 -0.298 0.000) 1.155 6.998 ( 0.134 -0.579 0.000) 0.594 7.342 ( -1.349 -1.013 0.000) 1.687 7.983 ( -0.274 -2.448 0.000) 2.464 8.069 ( -1.891 4.514 -0.000) 4.894 8.215 ( -0.030 -1.093 0.000) 1.093 ======================= Grid point 19 (17/64) ======================= q-point: (-0.10 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -11.600 -1.472 -8.920) 14.707 0.997 ( -12.227 -5.641 -11.663) 17.814 1.385 ( -2.908 5.648 -3.625) 7.314 1.472 ( -2.009 -5.546 -6.287) 8.621 1.554 ( 5.491 3.888 -5.203) 8.505 1.657 ( 3.697 6.642 -12.885) 14.960 2.016 ( -1.704 -8.765 2.509) 9.274 2.115 ( -0.715 -7.914 0.258) 7.950 2.307 ( -5.175 -0.905 2.169) 5.683 2.364 ( -3.252 -6.022 -3.257) 7.580 2.464 ( 0.496 -10.302 1.488) 10.420 2.777 ( 3.281 1.958 5.752) 6.906 2.886 ( 2.504 -0.820 0.795) 2.752 2.915 ( -0.691 1.557 0.502) 1.776 3.003 ( 3.299 -0.511 -8.556) 9.184 3.322 ( 10.053 -2.123 2.301) 10.529 3.442 ( 4.136 3.790 -0.290) 5.618 3.483 ( -6.635 1.706 0.604) 6.878 3.700 ( -0.903 0.531 2.613) 2.815 4.100 ( 2.096 5.303 -1.584) 5.918 4.176 ( -6.642 0.679 0.642) 6.707 4.381 ( -3.668 2.395 -0.851) 4.463 4.535 ( -2.312 6.708 1.952) 7.359 4.747 ( 3.193 5.676 6.494) 9.197 5.304 ( 7.078 0.611 1.521) 7.266 5.454 ( 4.127 -5.183 6.006) 8.943 5.646 ( -2.104 -1.975 2.959) 4.134 5.814 ( -2.973 -1.617 7.178) 7.935 6.344 ( 6.341 1.595 -17.731) 18.898 6.520 ( 4.128 2.853 -9.458) 10.707 6.627 ( -2.446 0.322 -2.397) 3.440 7.046 ( 1.825 -1.616 -3.125) 3.964 7.332 ( -1.121 -3.795 -1.050) 4.094 7.943 ( -1.072 -1.176 2.040) 2.587 7.951 ( -4.396 5.966 4.308) 8.572 8.152 ( -1.445 -1.755 4.902) 5.404 ======================= Grid point 20 (18/64) ======================= q-point: (-0.24 -0.05 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -6.191 -5.161 -13.217) 15.481 1.049 ( -5.114 -9.610 -12.355) 16.467 1.491 ( 0.607 4.750 -8.095) 9.406 1.627 ( -0.619 -1.880 -8.021) 8.262 1.697 ( -3.150 -2.576 -5.694) 6.999 1.867 ( 3.685 -2.245 -1.395) 4.535 2.041 ( -1.930 0.975 -1.508) 2.636 2.095 ( -5.974 -4.501 -0.943) 7.539 2.329 ( 9.491 -1.285 -4.995) 10.802 2.433 ( 0.714 -7.083 -2.572) 7.569 2.462 ( 2.933 -6.494 -0.844) 7.175 2.712 ( 3.545 2.760 5.863) 7.387 2.825 ( -3.300 0.030 -0.022) 3.300 2.940 ( 2.329 -0.986 0.263) 2.542 3.179 ( -0.299 5.012 6.107) 7.906 3.281 ( -6.369 0.591 3.399) 7.243 3.384 ( 1.483 -0.497 -11.359) 11.467 3.664 ( 5.899 1.930 0.251) 6.212 3.729 ( 11.840 -1.018 -0.479) 11.893 4.016 ( -7.286 -0.810 -0.789) 7.373 4.164 ( -2.955 -1.058 -1.052) 3.310 4.322 ( -2.283 9.350 0.651) 9.646 4.415 ( -4.018 8.174 3.008) 9.592 4.614 ( 1.476 3.553 10.453) 11.138 5.328 ( 3.122 -1.137 3.915) 5.134 5.435 ( 3.644 -1.561 3.629) 5.374 5.510 ( -3.352 -3.983 4.785) 7.071 5.572 ( -3.201 -0.463 7.691) 8.343 6.589 ( 2.157 2.856 -4.456) 5.715 6.638 ( -1.253 0.998 -2.285) 2.791 7.052 ( 9.505 3.785 -11.463) 15.365 7.182 ( 1.574 -0.504 -4.964) 5.232 7.366 ( 0.578 -6.419 -4.469) 7.843 7.777 ( -2.230 3.522 4.058) 5.818 7.902 ( 0.659 1.370 1.523) 2.152 7.996 ( -2.889 -0.587 4.505) 5.384 ======================= Grid point 21 (19/64) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 0.000 -17.929) 17.929 0.457 ( 0.000 0.000 -21.246) 21.246 0.795 ( 0.000 0.000 -36.171) 36.171 1.574 ( -0.000 -0.000 0.803) 0.803 1.695 ( -0.000 -0.000 1.516) 1.516 1.746 ( 0.000 0.000 -1.323) 1.323 2.091 ( -0.000 -0.000 2.063) 2.063 2.110 ( -0.000 -0.000 3.440) 3.440 2.255 ( 0.000 0.000 -2.115) 2.115 2.326 ( 0.000 0.000 -7.173) 7.173 2.420 ( -0.000 -0.000 1.175) 1.175 2.737 ( -0.000 -0.000 0.782) 0.782 2.844 ( 0.000 0.000 -7.801) 7.801 2.898 ( -0.000 -0.000 1.412) 1.412 3.112 ( 0.000 0.000 -10.039) 10.039 3.250 ( -0.000 -0.000 6.169) 6.169 3.468 ( -0.000 -0.000 5.832) 5.832 3.733 ( 0.000 0.000 -3.858) 3.858 3.866 ( 0.000 0.000 -1.452) 1.452 3.924 ( -0.000 -0.000 2.140) 2.140 4.036 ( -0.000 -0.000 0.554) 0.554 4.488 ( 0.000 0.000 -0.758) 0.758 4.544 ( -0.000 -0.000 1.970) 1.970 4.925 ( -0.000 -0.000 9.083) 9.083 5.440 ( -0.000 -0.000 2.308) 2.308 5.472 ( -0.000 -0.000 5.521) 5.521 5.604 ( -0.000 -0.000 3.345) 3.345 5.625 ( -0.000 -0.000 6.769) 6.769 6.570 ( 0.000 0.000 -4.517) 4.517 6.571 ( 0.000 0.000 -3.069) 3.069 7.055 ( 0.000 0.000 -4.575) 4.575 7.216 ( 0.000 0.000 -2.693) 2.693 7.233 ( -0.000 -0.000 0.368) 0.368 7.783 ( -0.000 -0.000 0.209) 0.209 7.935 ( 0.000 0.000 -2.190) 2.190 8.040 ( -0.000 -0.000 3.554) 3.554 ======================= Grid point 22 (20/64) ======================= q-point: (-0.21 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 12.684 0.000 -16.003) 20.420 0.907 ( 4.144 0.000 -15.379) 15.928 1.482 ( -0.272 0.000 -18.575) 18.577 1.648 ( 6.669 0.000 -3.592) 7.575 1.661 ( -2.157 -0.000 -1.528) 2.644 1.827 ( 4.483 0.000 -2.550) 5.157 2.021 ( 0.825 -0.000 6.613) 6.665 2.126 ( 4.096 0.000 -7.147) 8.237 2.257 ( -11.568 -0.000 -1.987) 11.737 2.318 ( -0.109 0.000 -3.283) 3.285 2.415 ( -6.993 -0.000 -6.371) 9.460 2.787 ( -3.822 -0.000 8.521) 9.339 2.793 ( 5.530 0.000 -2.223) 5.960 2.929 ( -2.706 -0.000 -1.000) 2.885 3.243 ( -4.332 -0.000 6.943) 8.184 3.289 ( 10.259 0.000 1.996) 10.452 3.378 ( -1.846 0.000 -10.622) 10.781 3.691 ( -5.830 -0.000 2.130) 6.207 3.707 ( -13.154 -0.000 -2.585) 13.406 4.011 ( 8.789 0.000 -0.114) 8.789 4.142 ( 5.688 0.000 0.009) 5.688 4.469 ( -2.922 -0.000 -0.027) 2.922 4.512 ( 3.209 0.000 3.696) 4.894 4.650 ( -0.546 -0.000 14.551) 14.561 5.299 ( -2.826 -0.000 3.279) 4.328 5.415 ( -3.687 -0.000 3.036) 4.776 5.455 ( 4.798 0.000 4.287) 6.435 5.567 ( 2.593 0.000 6.702) 7.186 6.630 ( -2.474 -0.000 -3.516) 4.299 6.645 ( 1.015 0.000 -1.981) 2.226 7.151 ( -13.570 -0.000 -11.883) 18.037 7.152 ( -2.418 -0.000 -5.431) 5.945 7.256 ( 2.624 0.000 -1.165) 2.871 7.818 ( 4.408 0.000 4.165) 6.065 7.948 ( 0.753 -0.000 5.533) 5.584 7.975 ( -0.870 -0.000 -0.095) 0.875 ======================= Grid point 23 (21/64) ======================= q-point: (-0.36 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 7.085 0.000 -8.879) 11.360 1.418 ( 10.207 0.000 -11.601) 15.452 1.631 ( 2.018 0.000 -0.317) 2.043 1.677 ( -2.016 -0.000 -1.606) 2.577 1.881 ( 2.065 0.000 4.746) 5.176 1.884 ( 1.908 0.000 -8.812) 9.016 1.902 ( 4.929 0.000 6.964) 8.532 2.113 ( -11.147 -0.000 -3.765) 11.765 2.354 ( -4.150 -0.000 1.179) 4.315 2.367 ( -10.350 -0.000 -6.388) 12.163 2.470 ( -5.272 -0.000 4.944) 7.228 2.513 ( 4.306 0.000 -12.698) 13.408 2.895 ( 0.678 -0.000 4.078) 4.134 2.923 ( -1.939 -0.000 6.976) 7.241 2.989 ( -1.744 -0.000 -4.742) 5.052 3.249 ( -2.319 -0.000 8.899) 9.197 3.477 ( -1.679 -0.000 -3.523) 3.902 3.584 ( 0.514 -0.000 2.312) 2.368 3.749 ( -2.181 0.000 -14.290) 14.455 4.073 ( 1.284 -0.000 5.476) 5.625 4.185 ( 0.684 0.000 1.197) 1.379 4.376 ( -2.939 -0.000 7.771) 8.308 4.414 ( 4.255 0.000 4.102) 5.910 4.511 ( 4.859 0.000 3.810) 6.174 5.280 ( -0.023 0.000 -4.369) 4.369 5.381 ( 1.458 0.000 1.047) 1.794 5.442 ( 3.777 0.000 4.735) 6.057 5.461 ( -1.235 -0.000 1.805) 2.187 6.647 ( -0.984 -0.000 -1.736) 1.996 6.660 ( 0.632 0.000 1.954) 2.054 7.149 ( -4.880 -0.000 0.523) 4.908 7.150 ( -11.110 -0.000 -8.755) 14.146 7.401 ( 6.038 0.000 -4.989) 7.833 7.807 ( 2.713 0.000 2.972) 4.024 7.855 ( 0.610 -0.000 3.632) 3.682 7.883 ( -4.777 -0.000 2.871) 5.573 ======================= Grid point 24 (22/64) ======================= q-point: ( 0.50 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 8.377 -0.000 6.504) 10.606 1.559 ( -0.511 0.000 6.483) 6.503 1.590 ( 1.293 -0.000 5.099) 5.260 1.754 ( -0.284 -0.000 1.633) 1.658 1.768 ( 4.073 0.000 -3.426) 5.322 1.875 ( -1.152 -0.000 6.729) 6.827 1.973 ( -4.271 -0.000 -4.598) 6.275 2.088 ( -1.201 -0.000 -9.385) 9.461 2.139 ( -3.684 0.000 2.366) 4.379 2.385 ( -5.182 0.000 -10.421) 11.639 2.467 ( -6.870 -0.000 8.358) 10.819 2.523 ( -1.204 -0.000 0.067) 1.206 2.722 ( 0.676 0.000 5.455) 5.496 2.933 ( 0.499 -0.000 -7.187) 7.204 3.054 ( -2.270 -0.000 3.657) 4.304 3.181 ( -0.226 -0.000 -12.124) 12.126 3.526 ( -0.026 -0.000 3.947) 3.947 3.576 ( 2.839 0.000 -2.990) 4.123 3.838 ( -4.171 -0.000 14.037) 14.643 4.038 ( 1.232 -0.000 -10.939) 11.008 4.183 ( 3.205 0.000 -0.211) 3.212 4.199 ( -1.273 0.000 3.563) 3.783 4.485 ( 7.038 0.000 1.160) 7.133 4.518 ( 2.856 -0.000 2.267) 3.646 5.304 ( -1.915 -0.000 2.044) 2.801 5.376 ( 1.974 0.000 4.975) 5.352 5.458 ( -0.535 -0.000 -9.904) 9.918 5.529 ( -0.477 0.000 -5.292) 5.313 6.618 ( 1.994 0.000 3.612) 4.125 6.677 ( 0.603 0.000 -1.136) 1.286 6.937 ( -2.923 -0.000 11.220) 11.595 7.106 ( -4.980 -0.000 -1.975) 5.357 7.637 ( -5.496 -0.000 7.223) 9.076 7.662 ( 7.091 -0.000 -6.587) 9.678 7.847 ( 0.165 0.000 -2.265) 2.271 7.885 ( -0.872 0.000 -5.619) 5.687 ======================= Grid point 25 (23/64) ======================= q-point: ( 0.36 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.522 -0.000 14.373) 14.382 1.332 ( -9.188 -0.000 6.922) 11.504 1.539 ( 5.219 0.000 4.810) 7.098 1.568 ( -6.965 -0.000 6.097) 9.256 1.778 ( -0.184 -0.000 4.396) 4.400 1.877 ( 3.485 0.000 6.525) 7.397 1.980 ( -2.509 -0.000 3.533) 4.333 2.088 ( -5.379 -0.000 1.743) 5.654 2.223 ( -4.795 -0.000 -9.499) 10.641 2.297 ( 2.019 0.000 1.716) 2.650 2.340 ( 2.773 0.000 0.746) 2.872 2.581 ( 1.775 0.000 -10.114) 10.268 2.869 ( 3.319 0.000 0.108) 3.321 2.984 ( 2.583 0.000 -2.024) 3.281 2.989 ( -2.980 -0.000 -1.190) 3.209 3.370 ( -6.286 -0.000 14.418) 15.728 3.439 ( -0.100 0.000 -9.846) 9.846 3.469 ( 2.525 0.000 5.288) 5.860 3.666 ( -0.321 0.000 -2.952) 2.969 4.176 ( 1.378 0.000 -2.441) 2.803 4.181 ( 2.295 0.000 0.623) 2.379 4.359 ( 2.584 0.000 -5.260) 5.861 4.558 ( 3.525 0.000 -3.016) 4.639 4.578 ( 3.004 0.000 -0.673) 3.079 5.277 ( -2.335 -0.000 -3.424) 4.145 5.291 ( 2.281 0.000 4.803) 5.318 5.601 ( -2.505 -0.000 -3.992) 4.712 5.663 ( -2.291 0.000 -10.512) 10.758 6.569 ( -0.389 -0.000 5.043) 5.058 6.665 ( 9.100 0.000 16.726) 19.041 6.691 ( -0.467 -0.000 0.586) 0.749 7.062 ( 0.557 -0.000 2.411) 2.475 7.407 ( -4.912 -0.000 4.213) 6.471 7.866 ( 2.233 0.000 -3.438) 4.100 7.955 ( 0.686 0.000 -6.537) 6.573 8.003 ( -1.983 -0.000 -7.124) 7.395 ======================= Grid point 26 (24/64) ======================= q-point: ( 0.21 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -13.312 -0.000 9.348) 16.266 0.912 ( -16.472 -0.000 9.549) 19.040 1.234 ( -16.133 -0.000 8.989) 18.468 1.568 ( 4.787 0.000 1.001) 4.890 1.713 ( 5.756 0.000 13.294) 14.487 1.785 ( 15.730 0.000 4.758) 16.434 1.826 ( -7.356 -0.000 0.434) 7.369 1.924 ( -3.906 -0.000 4.389) 5.875 2.277 ( -5.863 -0.000 -4.212) 7.219 2.305 ( -1.330 -0.000 0.164) 1.340 2.356 ( -4.483 -0.000 -0.650) 4.529 2.832 ( 5.768 0.000 -5.105) 7.702 2.837 ( -2.069 -0.000 0.597) 2.153 2.943 ( -2.350 -0.000 -0.280) 2.367 2.993 ( 3.950 0.000 10.538) 11.254 3.294 ( 13.464 0.000 -3.097) 13.816 3.493 ( 3.927 0.000 0.211) 3.933 3.503 ( -6.816 -0.000 -2.218) 7.168 3.707 ( -1.002 -0.000 -2.257) 2.469 4.165 ( -7.798 -0.000 -0.196) 7.800 4.198 ( -0.540 -0.000 0.185) 0.571 4.397 ( 2.016 0.000 0.717) 2.139 4.625 ( -1.453 -0.000 -2.526) 2.914 4.813 ( 6.914 0.000 -7.135) 9.935 5.334 ( 7.758 0.000 -0.276) 7.763 5.362 ( 0.845 0.000 -5.431) 5.496 5.619 ( -3.163 -0.000 -3.631) 4.815 5.792 ( -3.528 -0.000 -6.614) 7.496 6.361 ( 8.643 0.000 19.989) 21.778 6.565 ( 4.988 0.000 8.784) 10.102 6.628 ( -2.243 -0.000 2.414) 3.296 7.022 ( 1.202 0.000 2.874) 3.115 7.289 ( -2.702 -0.000 0.653) 2.780 7.927 ( -0.604 -0.000 -1.388) 1.514 8.078 ( -2.139 -0.000 -6.177) 6.536 8.084 ( -2.265 -0.000 -4.072) 4.660 ======================= Grid point 27 (25/64) ======================= q-point: ( 0.07 -0.07 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -20.814 0.000 -0.000) 20.814 0.441 ( -22.440 0.000 -0.000) 22.440 0.601 ( -31.587 0.000 -0.000) 31.587 1.618 ( 5.322 -0.000 0.000) 5.322 1.669 ( 4.856 -0.000 0.000) 4.856 1.725 ( -4.528 0.000 -0.000) 4.528 1.773 ( -3.943 0.000 -0.000) 3.943 2.117 ( 22.651 -0.000 0.000) 22.651 2.204 ( -5.441 0.000 -0.000) 5.441 2.255 ( -2.110 0.000 -0.000) 2.110 2.266 ( -4.000 0.000 -0.000) 4.000 2.774 ( -2.763 0.000 -0.000) 2.763 2.907 ( -5.184 0.000 -0.000) 5.184 2.920 ( -1.110 0.000 -0.000) 1.110 2.964 ( 3.826 -0.000 0.000) 3.826 3.375 ( -6.374 0.000 -0.000) 6.374 3.521 ( 0.961 -0.000 0.000) 0.961 3.653 ( 16.211 -0.000 0.000) 16.211 3.699 ( -1.444 0.000 -0.000) 1.444 4.005 ( -6.243 0.000 -0.000) 6.243 4.141 ( -5.367 0.000 -0.000) 5.367 4.447 ( 3.064 -0.000 0.000) 3.064 4.630 ( -2.205 0.000 -0.000) 2.205 4.993 ( 3.228 -0.000 0.000) 3.228 5.458 ( 0.955 -0.000 0.000) 0.955 5.519 ( 8.976 -0.000 0.000) 8.976 5.710 ( 1.650 -0.000 0.000) 1.650 5.790 ( -4.845 0.000 -0.000) 4.845 6.020 ( -0.191 0.000 -0.000) 0.191 6.504 ( 0.784 -0.000 0.000) 0.784 6.552 ( -1.930 0.000 -0.000) 1.930 7.000 ( 0.435 -0.000 0.000) 0.435 7.250 ( -1.299 0.000 -0.000) 1.299 7.920 ( -0.908 0.000 -0.000) 0.908 8.091 ( -1.356 0.000 -0.000) 1.356 8.140 ( -1.174 0.000 -0.000) 1.174 ======================= Grid point 28 (26/64) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 13.876 11.761) 18.190 0.706 ( 0.000 16.573 13.515) 21.385 1.102 ( 0.000 22.881 22.915) 32.383 1.379 ( -0.000 -14.113 4.381) 14.778 1.682 ( 0.000 7.912 -1.509) 8.054 1.806 ( -0.000 -15.245 9.864) 18.158 2.057 ( 0.000 14.502 -3.718) 14.971 2.100 ( -0.000 -3.282 -2.918) 4.392 2.326 ( 0.000 3.719 5.718) 6.821 2.361 ( 0.000 6.743 3.167) 7.450 2.564 ( 0.000 7.658 -2.672) 8.110 2.729 ( 0.000 -0.076 -0.927) 0.930 2.858 ( 0.000 2.639 6.231) 6.767 2.869 ( -0.000 -2.478 -1.794) 3.059 3.108 ( -0.000 -0.366 9.065) 9.072 3.268 ( 0.000 -1.025 -7.488) 7.558 3.409 ( -0.000 -4.938 -5.100) 7.098 3.706 ( -0.000 -2.127 2.259) 3.102 3.918 ( 0.000 3.644 0.540) 3.683 3.936 ( 0.000 1.237 -1.115) 1.666 4.018 ( -0.000 -2.229 1.131) 2.499 4.361 ( -0.000 -9.901 -3.137) 10.386 4.423 ( -0.000 -10.193 -2.297) 10.449 4.810 ( -0.000 -8.973 -5.882) 10.729 5.513 ( 0.000 2.794 -6.837) 7.386 5.555 ( 0.000 7.638 -3.614) 8.450 5.609 ( 0.000 0.409 -3.816) 3.838 5.670 ( 0.000 2.810 -9.341) 9.755 6.514 ( -0.000 -4.242 5.058) 6.601 6.542 ( -0.000 -2.197 4.291) 4.821 6.862 ( -0.000 -17.215 26.472) 31.577 7.076 ( 0.000 2.135 3.438) 4.047 7.281 ( 0.000 4.593 2.883) 5.423 7.835 ( 0.000 2.531 -5.010) 5.613 7.922 ( -0.000 -0.067 0.197) 0.208 8.026 ( -0.000 -1.218 -3.140) 3.368 ======================= Grid point 29 (27/64) ======================= q-point: ( 0.10 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 5.283 17.740 -0.000) 18.510 0.548 ( 14.824 10.254 -0.000) 18.025 1.087 ( 18.752 25.864 -0.000) 31.946 1.341 ( 0.704 -15.453 0.000) 15.469 1.529 ( -2.827 -6.872 0.000) 7.431 1.684 ( -4.759 -0.280 0.000) 4.767 2.087 ( -4.092 -1.148 0.000) 4.251 2.098 ( -0.934 15.446 -0.000) 15.474 2.273 ( 1.888 4.926 -0.000) 5.276 2.291 ( -1.495 3.260 -0.000) 3.587 2.470 ( -1.856 13.536 -0.000) 13.663 2.792 ( 2.857 1.552 -0.000) 3.251 2.894 ( 0.809 -1.960 0.000) 2.120 2.965 ( 5.630 2.575 -0.000) 6.190 2.972 ( -2.975 0.461 -0.000) 3.011 3.346 ( 1.492 -4.072 0.000) 4.336 3.459 ( -0.485 -5.225 0.000) 5.247 3.665 ( -16.589 0.946 0.000) 16.616 3.693 ( 1.524 -0.484 0.000) 1.599 4.007 ( 5.324 -0.141 -0.000) 5.326 4.139 ( 4.744 -0.276 -0.000) 4.752 4.367 ( -5.042 -9.295 0.000) 10.575 4.499 ( 4.197 -10.108 0.000) 10.944 4.864 ( -1.690 -10.300 0.000) 10.438 5.505 ( -8.452 1.716 -0.000) 8.624 5.614 ( -1.540 8.798 -0.000) 8.932 5.668 ( 1.141 0.031 -0.000) 1.141 5.928 ( -3.234 4.018 -0.000) 5.157 6.039 ( 0.106 1.499 -0.000) 1.503 6.444 ( -0.561 -4.213 0.000) 4.250 6.544 ( 2.278 -0.857 0.000) 2.433 7.029 ( -0.698 2.065 -0.000) 2.180 7.297 ( 2.174 4.675 -0.000) 5.156 7.918 ( 2.059 -4.051 0.000) 4.544 7.945 ( 1.959 -1.321 0.000) 2.363 8.157 ( 5.180 -0.048 -0.000) 5.181 ======================= Grid point 31 (28/64) ======================= q-point: (-0.19 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 4.463 -2.271 -14.010) 14.878 1.356 ( 4.163 1.118 -6.648) 7.923 1.512 ( -1.641 -0.576 -8.815) 8.984 1.615 ( 1.213 -3.361 -9.900) 10.526 1.667 ( 1.876 2.828 -3.704) 5.023 1.893 ( 3.915 -4.271 -3.265) 6.651 1.990 ( -6.060 1.187 -5.888) 8.533 2.108 ( 3.498 3.921 4.664) 7.025 2.312 ( -1.427 2.537 3.736) 4.736 2.349 ( 1.054 3.993 6.418) 7.632 2.441 ( -1.973 1.329 1.857) 3.017 2.559 ( 0.613 6.983 3.885) 8.014 2.813 ( -3.448 -2.921 1.156) 4.664 2.879 ( -0.988 -8.030 0.219) 8.094 3.086 ( -1.516 3.957 3.819) 5.704 3.342 ( 3.027 -1.591 -7.230) 7.998 3.429 ( 0.638 -0.261 -1.861) 1.985 3.468 ( -1.998 -0.058 -1.192) 2.327 3.658 ( 1.090 -0.693 3.133) 3.389 4.119 ( -0.891 -1.265 -3.882) 4.179 4.207 ( 1.498 0.816 5.295) 5.563 4.439 ( 0.744 1.411 0.973) 1.868 4.469 ( -5.348 -2.953 1.616) 6.320 4.571 ( 0.724 -2.362 4.471) 5.108 5.268 ( 0.490 -0.503 -2.474) 2.572 5.306 ( -1.918 1.106 1.189) 2.513 5.609 ( 1.585 0.659 4.085) 4.431 5.669 ( 1.552 0.522 10.545) 10.671 6.548 ( 0.778 -1.576 -4.999) 5.299 6.665 ( -7.017 0.450 -16.502) 17.938 6.693 ( 0.691 -0.306 -0.978) 1.236 7.079 ( -1.518 0.935 -2.917) 3.418 7.414 ( 2.446 1.035 -3.975) 4.781 7.880 ( -1.807 0.973 4.413) 4.867 7.892 ( 2.336 -3.329 6.120) 7.348 8.036 ( 0.135 1.193 6.867) 6.971 ======================= Grid point 32 (29/64) ======================= q-point: (-0.33 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -8.010 -0.807 -9.584) 12.516 1.536 ( -0.928 -1.896 -7.548) 7.838 1.624 ( -3.350 1.552 3.064) 4.798 1.717 ( -1.335 -0.546 -2.626) 2.996 1.829 ( -7.630 0.617 0.050) 7.655 1.859 ( 6.185 -1.453 -7.230) 9.625 2.013 ( 8.984 2.007 1.660) 9.354 2.065 ( 0.974 3.717 1.490) 4.121 2.225 ( 0.189 3.213 7.560) 8.217 2.267 ( 5.527 -7.130 7.476) 11.717 2.462 ( 4.042 -1.495 -10.105) 10.986 2.607 ( 1.087 4.369 5.698) 7.262 2.771 ( 0.589 2.383 -5.377) 5.910 2.898 ( -0.719 -1.644 1.845) 2.574 2.977 ( 2.058 -3.892 -0.740) 4.464 3.172 ( 1.518 -0.962 12.813) 12.938 3.503 ( 0.069 -1.519 -4.361) 4.619 3.569 ( -2.545 0.064 3.335) 4.196 3.794 ( 2.576 -2.180 -13.891) 14.295 4.018 ( 0.334 -0.402 9.739) 9.753 4.274 ( 0.716 3.662 -6.369) 7.381 4.313 ( -4.843 7.646 3.915) 9.861 4.419 ( -4.236 -2.495 -1.963) 5.293 4.508 ( -1.611 -2.230 0.810) 2.868 5.303 ( 1.153 -0.202 -2.751) 2.989 5.383 ( -0.911 0.554 -5.664) 5.763 5.452 ( 0.137 -0.431 10.085) 10.095 5.522 ( -0.041 -0.605 5.500) 5.533 6.616 ( -1.255 0.076 -3.571) 3.786 6.675 ( -0.665 -0.084 1.440) 1.588 6.964 ( 3.737 1.323 -11.089) 11.777 7.108 ( 3.378 0.240 1.880) 3.874 7.584 ( 2.637 -3.510 -6.664) 7.980 7.676 ( -4.497 1.463 7.356) 8.745 7.845 ( 0.724 -0.173 0.731) 1.044 7.901 ( 0.492 0.725 5.664) 5.731 ======================= Grid point 33 (30/64) ======================= q-point: ( 0.52 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -7.506 1.977 9.319) 12.128 1.385 ( -9.257 0.357 6.509) 11.322 1.584 ( -0.383 -2.363 1.980) 3.106 1.691 ( 0.703 0.226 -3.433) 3.512 1.806 ( -3.513 -3.339 4.438) 6.572 1.915 ( 1.815 1.252 5.796) 6.201 2.026 ( -4.277 6.934 -5.117) 9.621 2.170 ( 5.769 2.582 1.205) 6.434 2.292 ( 7.083 -2.594 1.833) 7.763 2.387 ( 10.655 -2.415 -8.592) 13.899 2.463 ( 3.309 3.334 9.573) 10.663 2.601 ( -2.025 6.032 5.974) 8.728 2.806 ( 1.322 -5.011 -2.320) 5.678 2.945 ( 0.934 -0.068 -8.866) 8.915 3.004 ( 1.234 0.298 5.610) 5.752 3.218 ( 1.858 -1.706 -9.923) 10.238 3.483 ( 2.456 0.580 3.519) 4.331 3.562 ( -0.063 -1.482 -2.074) 2.550 3.780 ( 2.313 2.281 14.237) 14.603 4.065 ( 0.154 -0.819 -6.580) 6.633 4.181 ( -0.921 0.279 1.312) 1.627 4.349 ( -7.003 -4.433 -8.030) 11.540 4.405 ( -1.296 1.508 -1.015) 2.232 4.477 ( -2.708 -3.190 -1.879) 4.587 5.298 ( 0.392 1.050 3.691) 3.858 5.390 ( -0.920 0.415 0.410) 1.090 5.445 ( -0.076 -0.609 -4.553) 4.594 5.468 ( -2.004 1.618 -4.820) 5.465 6.630 ( 0.687 -1.215 2.427) 2.800 6.661 ( -0.475 -0.039 -1.530) 1.602 7.100 ( 7.462 -0.826 7.613) 10.692 7.188 ( 5.068 0.002 0.342) 5.080 7.470 ( -1.766 5.684 5.379) 8.022 7.722 ( -1.476 -5.740 -4.716) 7.574 7.856 ( 0.913 0.404 -0.460) 1.099 7.909 ( 0.728 0.729 -4.704) 4.816 ======================= Grid point 35 (31/64) ======================= q-point: ( 0.55 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 0.000 9.762 4.075) 10.578 1.322 ( 0.000 4.043 -4.622) 6.141 1.597 ( -0.000 -1.652 11.754) 11.870 1.655 ( -0.000 -4.544 -1.349) 4.740 1.839 ( 0.000 8.253 2.214) 8.545 1.861 ( -0.000 -4.644 -5.042) 6.854 2.051 ( -0.000 -7.950 -2.594) 8.363 2.250 ( 0.000 10.763 0.550) 10.777 2.441 ( -0.000 -3.356 -0.697) 3.428 2.494 ( 0.000 2.406 -0.949) 2.587 2.692 ( 0.000 2.670 10.838) 11.162 2.740 ( -0.000 -9.396 -8.220) 12.484 2.798 ( 0.000 0.478 0.094) 0.487 2.906 ( 0.000 5.619 2.577) 6.182 2.993 ( -0.000 -0.050 1.479) 1.480 3.081 ( 0.000 1.475 -12.148) 12.237 3.648 ( -0.000 0.782 4.753) 4.817 3.741 ( 0.000 1.595 -2.652) 3.094 3.825 ( -0.000 0.169 13.105) 13.106 4.002 ( -0.000 -4.930 -4.816) 6.892 4.105 ( -0.000 -10.062 4.688) 11.101 4.151 ( -0.000 -0.747 0.546) 0.925 4.222 ( 0.000 3.458 3.404) 4.852 4.408 ( 0.000 2.316 -5.159) 5.655 5.299 ( -0.000 -0.335 -1.300) 1.342 5.362 ( 0.000 0.862 -4.966) 5.040 5.405 ( -0.000 -3.420 -2.300) 4.121 5.493 ( 0.000 2.199 -2.778) 3.543 6.628 ( -0.000 -1.589 2.888) 3.296 6.660 ( 0.000 0.425 1.521) 1.579 7.250 ( -0.000 -0.544 4.249) 4.284 7.271 ( 0.000 2.188 -0.204) 2.198 7.558 ( -0.000 -0.548 6.986) 7.008 7.664 ( -0.000 -1.470 -5.632) 5.820 7.844 ( -0.000 -1.891 -1.239) 2.261 7.917 ( 0.000 2.828 -0.081) 2.829 ======================= Grid point 36 (32/64) ======================= q-point: ( 0.40 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 1.401 13.555 6.716) 15.193 1.297 ( 2.079 10.400 10.172) 14.695 1.342 ( 2.847 -5.656 11.660) 13.269 1.621 ( -0.429 -3.815 3.438) 5.153 1.710 ( -8.247 -0.226 1.663) 8.416 1.886 ( -1.225 -3.769 4.929) 6.325 2.102 ( 5.756 5.318 3.572) 8.612 2.220 ( -0.748 5.241 -1.816) 5.597 2.359 ( -8.608 3.357 -0.834) 9.277 2.542 ( -2.637 0.359 -1.642) 3.127 2.631 ( 4.612 6.494 -3.557) 8.723 2.715 ( -5.340 3.796 -1.630) 6.752 2.845 ( 0.461 1.110 -2.177) 2.487 2.953 ( 0.570 0.441 0.441) 0.845 3.014 ( 1.358 -9.089 -5.545) 10.733 3.303 ( 4.315 3.766 -2.651) 6.311 3.396 ( -1.211 0.385 13.225) 13.286 3.635 ( -3.482 0.260 0.484) 3.525 3.731 ( -8.771 -0.877 -1.378) 8.921 4.051 ( 1.483 -3.353 2.491) 4.432 4.059 ( 3.608 -4.035 1.555) 5.632 4.169 ( 5.692 -7.820 2.148) 9.908 4.262 ( 6.635 0.354 -1.294) 6.769 4.486 ( -2.248 -6.844 -3.859) 8.172 5.345 ( -3.972 0.548 -4.640) 6.132 5.457 ( -2.202 0.305 -5.683) 6.103 5.586 ( 4.571 0.825 -9.461) 10.540 5.592 ( 1.048 2.105 -5.237) 5.741 6.520 ( -1.558 -2.559 5.741) 6.476 6.621 ( 1.216 -0.017 2.793) 3.046 6.952 ( -7.647 -4.737 16.019) 18.372 7.235 ( -2.366 3.836 4.825) 6.603 7.474 ( 4.344 2.033 2.147) 5.254 7.713 ( -3.729 -0.921 -3.230) 5.019 7.891 ( 0.541 -0.139 -2.562) 2.622 8.003 ( 3.830 0.110 -5.043) 6.334 ======================= Grid point 37 (33/64) ======================= q-point: ( 0.26 -0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.474 11.518 5.777) 12.894 1.140 ( 5.912 4.136 9.700) 12.089 1.208 ( 5.765 -3.904 9.256) 11.582 1.415 ( -8.527 -2.922 6.247) 10.967 1.488 ( 0.765 -7.560 10.658) 13.089 1.767 ( 1.500 10.644 1.612) 10.870 2.169 ( 4.023 2.637 -1.139) 4.943 2.248 ( -6.994 5.913 -2.912) 9.610 2.310 ( 2.380 1.438 -3.636) 4.577 2.495 ( -2.964 -0.140 0.809) 3.075 2.703 ( -6.492 6.241 -2.920) 9.467 2.755 ( -1.228 -1.948 -2.783) 3.612 2.880 ( -3.405 3.656 -1.677) 5.270 2.939 ( 2.823 3.741 -1.839) 5.034 3.008 ( -3.689 -0.258 6.162) 7.187 3.281 ( 2.444 -6.037 -2.265) 6.896 3.414 ( -2.521 2.313 1.132) 3.604 3.481 ( -1.042 2.861 2.758) 4.109 3.687 ( 0.519 -0.481 -3.139) 3.218 3.979 ( -0.441 -4.634 4.224) 6.285 4.161 ( 7.045 -1.965 -0.760) 7.353 4.228 ( 4.968 -8.838 1.551) 10.256 4.411 ( 6.449 -3.356 -0.433) 7.283 4.586 ( 2.714 -6.661 -5.201) 8.876 5.307 ( -8.291 0.517 -2.307) 8.622 5.545 ( -4.448 2.274 -7.422) 8.946 5.699 ( -0.214 2.200 -3.342) 4.007 5.851 ( 2.332 1.301 -7.589) 8.045 6.296 ( -3.890 -2.010 14.012) 14.681 6.468 ( -1.640 -1.395 9.981) 10.211 6.611 ( 2.496 -0.934 3.022) 4.029 7.082 ( -2.730 1.366 3.171) 4.402 7.450 ( -2.907 5.737 1.580) 6.623 7.820 ( 6.191 -5.117 -3.494) 8.759 7.975 ( 1.930 1.210 -2.769) 3.586 8.176 ( 1.557 0.493 -4.753) 5.026 ======================= Grid point 38 (34/64) ======================= q-point: ( 0.12 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -4.486 -0.579 0.000) 4.524 1.138 ( 7.189 2.293 -0.000) 7.546 1.149 ( -0.921 -2.355 0.000) 2.528 1.316 ( 1.174 9.601 -0.000) 9.673 1.378 ( 2.256 -2.469 0.000) 3.345 1.812 ( 0.904 3.203 -0.000) 3.329 2.169 ( -5.490 1.012 -0.000) 5.582 2.265 ( 4.174 -4.701 0.000) 6.287 2.404 ( -1.080 -7.710 0.000) 7.785 2.480 ( 1.849 4.477 -0.000) 4.844 2.519 ( -9.333 4.752 -0.000) 10.473 2.688 ( -3.122 -2.249 0.000) 3.848 2.867 ( -3.038 5.212 -0.000) 6.033 2.925 ( -0.140 1.164 -0.000) 1.173 3.013 ( 0.673 -0.807 0.000) 1.051 3.133 ( -10.708 3.647 -0.000) 11.312 3.362 ( 2.297 -1.408 0.000) 2.695 3.589 ( 4.106 -0.243 -0.000) 4.114 3.747 ( 0.981 -0.159 0.000) 0.994 3.931 ( 1.955 0.836 -0.000) 2.126 4.272 ( 3.907 -8.008 0.000) 8.911 4.363 ( 8.455 2.255 -0.000) 8.750 4.551 ( 8.113 -2.496 0.000) 8.488 4.685 ( -1.462 -3.428 0.000) 3.727 5.178 ( -4.584 -0.141 0.000) 4.586 5.528 ( -6.071 2.022 -0.000) 6.399 5.718 ( -0.928 0.852 -0.000) 1.259 5.948 ( -0.672 0.591 -0.000) 0.895 6.056 ( -0.537 -0.161 0.000) 0.561 6.392 ( 1.242 0.340 -0.000) 1.287 6.628 ( 2.149 -1.092 0.000) 2.410 7.013 ( -1.578 0.558 -0.000) 1.674 7.377 ( -2.468 1.711 -0.000) 3.003 7.961 ( 3.225 -3.644 0.000) 4.866 8.056 ( 2.652 2.617 -0.000) 3.726 8.229 ( -1.052 0.176 -0.000) 1.066 ======================= Grid point 40 (35/64) ======================= q-point: (-0.17 -0.12 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -10.204 -0.348 -12.040) 15.786 1.215 ( -10.251 -5.712 -8.953) 14.760 1.499 ( -1.506 2.490 -6.296) 6.936 1.625 ( 0.962 1.148 -6.299) 6.475 1.708 ( 3.502 -0.400 -9.290) 9.936 1.828 ( -1.162 3.372 0.056) 3.567 2.061 ( -0.271 -5.623 -5.739) 8.039 2.131 ( 5.185 -0.336 -5.261) 7.394 2.225 ( -3.018 -3.365 4.725) 6.539 2.411 ( 2.065 -7.400 2.650) 8.127 2.460 ( -1.559 -8.383 -4.997) 9.884 2.608 ( 6.081 3.265 9.441) 11.695 2.862 ( 0.152 2.354 2.153) 3.194 2.908 ( 1.875 0.939 -1.843) 2.792 3.135 ( 3.076 0.803 4.532) 5.536 3.333 ( 2.654 -1.281 -7.730) 8.273 3.402 ( -3.515 1.052 4.167) 5.553 3.532 ( 5.918 -0.414 -6.253) 8.620 3.625 ( -0.549 1.257 3.544) 3.800 4.134 ( -3.007 1.169 -0.455) 3.258 4.158 ( -0.217 2.338 0.468) 2.394 4.399 ( -3.675 0.975 -0.685) 3.863 4.495 ( -3.890 6.424 2.467) 7.904 4.571 ( 2.777 4.129 8.916) 10.211 5.278 ( 1.827 -0.457 0.890) 2.083 5.365 ( 3.696 -1.752 1.162) 4.252 5.568 ( -2.722 -2.128 4.362) 5.565 5.628 ( -2.706 -1.071 9.767) 10.192 6.551 ( 1.388 2.429 -5.258) 5.955 6.666 ( -1.691 0.546 -1.067) 2.073 6.848 ( 11.265 1.981 -15.823) 19.524 7.131 ( 3.377 -1.339 -4.275) 5.610 7.375 ( -1.474 -4.775 -3.277) 5.976 7.834 ( -3.467 4.877 5.717) 8.276 7.896 ( 0.297 0.131 2.648) 2.668 8.031 ( -0.862 -1.573 6.190) 6.445 ======================= Grid point 42 (36/64) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 0.000 -18.701) 18.701 0.884 ( 0.000 0.000 -18.818) 18.818 1.492 ( 0.000 0.000 -28.642) 28.642 1.572 ( 0.000 0.000 -0.384) 0.384 1.684 ( 0.000 0.000 -0.535) 0.535 1.779 ( 0.000 0.000 -2.312) 2.312 2.004 ( -0.000 -0.000 6.659) 6.659 2.081 ( 0.000 0.000 -1.772) 1.772 2.318 ( 0.000 0.000 -3.859) 3.859 2.388 ( -0.000 -0.000 1.377) 1.377 2.504 ( 0.000 0.000 -9.754) 9.754 2.722 ( -0.000 -0.000 0.448) 0.448 2.818 ( -0.000 -0.000 7.112) 7.112 3.016 ( 0.000 0.000 -7.026) 7.026 3.122 ( -0.000 -0.000 4.815) 4.815 3.286 ( -0.000 -0.000 11.123) 11.123 3.391 ( 0.000 0.000 -15.150) 15.150 3.821 ( 0.000 0.000 -4.107) 4.107 3.854 ( -0.000 -0.000 4.417) 4.417 3.907 ( 0.000 0.000 -2.196) 2.196 4.022 ( -0.000 -0.000 0.509) 0.509 4.479 ( -0.000 -0.000 4.150) 4.150 4.500 ( 0.000 0.000 -0.152) 0.152 4.651 ( -0.000 -0.000 16.259) 16.259 5.360 ( -0.000 -0.000 4.229) 4.229 5.375 ( -0.000 -0.000 3.670) 3.670 5.463 ( -0.000 -0.000 7.513) 7.513 5.531 ( -0.000 -0.000 3.031) 3.031 6.635 ( 0.000 0.000 -2.474) 2.474 6.656 ( 0.000 0.000 -3.001) 3.001 7.179 ( 0.000 0.000 -6.512) 6.512 7.228 ( 0.000 0.000 -0.138) 0.138 7.307 ( 0.000 0.000 -5.948) 5.948 7.757 ( -0.000 -0.000 2.353) 2.353 7.941 ( -0.000 -0.000 5.286) 5.286 7.985 ( 0.000 0.000 -1.810) 1.810 ======================= Grid point 43 (37/64) ======================= q-point: (-0.29 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -1.316 0.000 -13.525) 13.589 1.225 ( 8.927 0.000 -14.463) 16.997 1.593 ( 1.872 0.000 0.245) 1.888 1.698 ( -0.408 -0.000 -1.108) 1.181 1.840 ( 1.832 -0.000 10.253) 10.415 1.841 ( -0.295 0.000 -2.434) 2.451 1.892 ( -0.525 0.000 -8.509) 8.526 2.289 ( -7.697 -0.000 -1.933) 7.936 2.358 ( 9.584 0.000 -13.118) 16.246 2.428 ( -2.138 -0.000 -5.929) 6.303 2.561 ( -3.765 -0.000 11.275) 11.886 2.562 ( -9.565 -0.000 -7.148) 11.941 2.890 ( 5.966 0.000 -7.105) 9.278 2.927 ( -4.846 -0.000 1.951) 5.224 3.008 ( -1.048 -0.000 11.158) 11.207 3.222 ( 5.738 0.000 4.872) 7.527 3.592 ( -8.149 -0.000 -4.777) 9.446 3.641 ( -6.766 -0.000 1.997) 7.055 3.830 ( -6.268 -0.000 -10.208) 11.979 4.000 ( 6.457 0.000 1.486) 6.625 4.139 ( 4.750 0.000 0.245) 4.756 4.300 ( 3.578 -0.000 16.850) 17.226 4.415 ( 4.369 0.000 5.351) 6.908 4.464 ( -2.630 -0.000 1.739) 3.153 5.283 ( -0.520 -0.000 -1.762) 1.837 5.356 ( 1.011 0.000 2.214) 2.433 5.369 ( 3.797 0.000 3.326) 5.047 5.482 ( -0.902 -0.000 0.791) 1.200 6.656 ( -0.082 -0.000 1.133) 1.136 6.672 ( -1.383 -0.000 -0.603) 1.509 7.230 ( -3.034 -0.000 -1.062) 3.215 7.310 ( 3.260 0.000 -3.517) 4.795 7.352 ( -9.608 -0.000 -7.335) 12.087 7.739 ( 4.285 0.000 3.203) 5.350 7.846 ( 0.316 -0.000 3.294) 3.309 7.959 ( -3.193 -0.000 1.596) 3.570 ======================= Grid point 44 (38/64) ======================= q-point: (-0.43 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.862 0.000 -3.418) 3.526 1.551 ( 1.391 0.000 3.870) 4.112 1.575 ( 0.080 -0.000 4.480) 4.481 1.631 ( 8.032 0.000 2.659) 8.461 1.764 ( -0.378 -0.000 3.683) 3.702 1.782 ( 5.355 0.000 4.859) 7.231 2.107 ( -0.890 0.000 -10.878) 10.915 2.186 ( -10.568 -0.000 1.811) 10.722 2.211 ( -4.775 -0.000 -0.715) 4.828 2.509 ( -7.491 -0.000 -6.581) 9.971 2.588 ( -4.623 -0.000 5.541) 7.216 2.591 ( -5.048 -0.000 -8.105) 9.548 2.739 ( -1.595 -0.000 8.274) 8.426 2.879 ( 4.965 0.000 -4.984) 7.035 3.104 ( -2.686 -0.000 4.686) 5.401 3.203 ( -0.875 0.000 -13.192) 13.221 3.529 ( -1.203 -0.000 3.548) 3.746 3.529 ( 0.242 0.000 -1.865) 1.880 3.886 ( -0.830 -0.000 12.464) 12.492 4.034 ( -0.778 0.000 -11.809) 11.835 4.148 ( 0.799 0.000 2.259) 2.396 4.178 ( 6.330 0.000 8.129) 10.302 4.378 ( 0.931 0.000 1.246) 1.556 4.421 ( 6.873 0.000 4.173) 8.040 5.334 ( 2.262 0.000 3.415) 4.096 5.341 ( -1.581 -0.000 -0.482) 1.652 5.450 ( 1.619 0.000 -9.301) 9.441 5.525 ( 0.625 0.000 -4.722) 4.763 6.592 ( 0.403 -0.000 4.386) 4.405 6.666 ( 0.340 0.000 -0.194) 0.391 7.039 ( -6.791 -0.000 9.985) 12.075 7.244 ( -9.018 -0.000 -0.184) 9.019 7.522 ( 7.600 0.000 -6.199) 9.808 7.713 ( -2.188 -0.000 5.681) 6.088 7.840 ( 0.524 0.000 -1.916) 1.986 7.904 ( -1.341 -0.000 -5.021) 5.197 ======================= Grid point 45 (39/64) ======================= q-point: ( 0.43 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.722 -0.000 14.100) 14.119 1.394 ( 0.714 -0.000 8.885) 8.913 1.459 ( 3.006 0.000 6.380) 7.052 1.655 ( 1.651 -0.000 8.574) 8.732 1.725 ( 8.823 0.000 9.759) 13.156 1.814 ( -1.108 -0.000 -3.596) 3.763 2.073 ( -7.242 -0.000 -4.038) 8.292 2.239 ( -6.831 -0.000 -6.710) 9.576 2.266 ( -0.214 -0.000 -0.631) 0.666 2.328 ( -4.004 -0.000 7.792) 8.760 2.336 ( -6.611 -0.000 -3.553) 7.506 2.607 ( -3.684 -0.000 -9.915) 10.577 2.821 ( -0.625 0.000 -7.072) 7.100 3.000 ( -1.528 -0.000 2.220) 2.695 3.027 ( -0.409 0.000 -2.200) 2.238 3.417 ( 2.829 0.000 8.923) 9.360 3.444 ( -0.586 0.000 -10.509) 10.525 3.510 ( -7.711 -0.000 12.781) 14.927 3.634 ( 3.521 0.000 -2.815) 4.508 4.124 ( 3.742 0.000 3.468) 5.102 4.128 ( 2.891 0.000 0.927) 3.036 4.294 ( 4.350 0.000 -8.533) 9.578 4.471 ( 7.353 0.000 0.015) 7.353 4.488 ( 4.245 0.000 -0.276) 4.254 5.266 ( 0.262 -0.000 4.588) 4.596 5.343 ( -4.234 -0.000 -4.975) 6.533 5.630 ( -0.631 0.000 -4.149) 4.197 5.691 ( -0.426 0.000 -10.679) 10.688 6.514 ( 4.223 0.000 7.565) 8.664 6.641 ( -4.491 -0.000 14.470) 15.151 6.682 ( 1.282 0.000 0.883) 1.557 7.092 ( -3.746 -0.000 2.296) 4.393 7.501 ( -5.206 -0.000 5.229) 7.379 7.790 ( 5.894 0.000 -5.397) 7.991 7.934 ( 1.360 0.000 -5.236) 5.410 8.037 ( -1.476 0.000 -7.747) 7.886 ======================= Grid point 46 (40/64) ======================= q-point: ( 0.29 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 2.642 -0.000 11.047) 11.359 1.141 ( -7.636 -0.000 10.063) 12.632 1.462 ( 6.330 0.000 2.146) 6.684 1.511 ( -9.236 -0.000 0.659) 9.260 1.560 ( 6.877 0.000 15.696) 17.137 1.691 ( -5.748 -0.000 3.436) 6.696 1.995 ( -9.502 -0.000 -1.177) 9.574 2.031 ( -6.392 -0.000 1.567) 6.581 2.286 ( 3.351 0.000 -0.224) 3.358 2.395 ( -6.168 -0.000 -6.095) 8.672 2.428 ( -2.084 -0.000 -4.765) 5.201 2.759 ( 0.733 0.000 -6.607) 6.647 2.841 ( -0.674 -0.000 4.531) 4.581 2.931 ( 3.917 0.000 5.167) 6.484 2.990 ( -2.530 -0.000 0.921) 2.692 3.139 ( 0.301 -0.000 3.932) 3.944 3.431 ( 3.370 0.000 0.178) 3.375 3.577 ( -1.605 -0.000 -3.427) 3.784 3.725 ( -0.250 0.000 -2.335) 2.348 4.164 ( 3.968 0.000 0.775) 4.043 4.194 ( 4.024 0.000 0.080) 4.025 4.462 ( -7.348 -0.000 -3.686) 8.220 4.601 ( 4.331 0.000 -1.511) 4.587 4.642 ( 11.092 0.000 -4.347) 11.913 5.213 ( 4.441 0.000 2.429) 5.062 5.383 ( -3.289 -0.000 -5.350) 6.281 5.668 ( -2.128 -0.000 -2.347) 3.168 5.849 ( -2.469 -0.000 -6.563) 7.012 6.252 ( 3.288 -0.000 17.521) 17.827 6.497 ( 2.700 0.000 4.026) 4.848 6.657 ( -0.518 -0.000 2.123) 2.185 7.011 ( -0.421 -0.000 1.908) 1.954 7.347 ( -3.488 -0.000 1.585) 3.831 7.928 ( 0.820 0.000 -2.165) 2.315 8.086 ( 1.208 0.000 -5.362) 5.497 8.132 ( -2.722 -0.000 -4.545) 5.298 ======================= Grid point 47 (41/64) ======================= q-point: ( 0.14 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -16.559 0.000 -0.000) 16.559 0.796 ( -13.508 0.000 -0.000) 13.508 1.158 ( -27.018 0.000 -0.000) 27.018 1.494 ( 7.786 -0.000 0.000) 7.786 1.561 ( 6.281 -0.000 0.000) 6.281 1.732 ( 15.597 -0.000 0.000) 15.597 1.843 ( -7.815 0.000 -0.000) 7.815 1.870 ( -6.547 0.000 -0.000) 6.547 2.299 ( -1.876 0.000 -0.000) 1.876 2.326 ( -7.190 0.000 -0.000) 7.190 2.363 ( -6.111 0.000 -0.000) 6.111 2.832 ( -1.290 0.000 -0.000) 1.290 2.872 ( 3.958 -0.000 0.000) 3.958 2.887 ( 4.389 -0.000 0.000) 4.389 2.946 ( -1.459 0.000 -0.000) 1.459 3.331 ( 16.748 -0.000 0.000) 16.748 3.491 ( 2.330 -0.000 0.000) 2.330 3.526 ( -7.291 0.000 -0.000) 7.291 3.730 ( -1.624 0.000 -0.000) 1.624 4.165 ( -9.012 0.000 -0.000) 9.012 4.196 ( -0.410 0.000 -0.000) 0.410 4.388 ( 1.610 -0.000 0.000) 1.610 4.665 ( -0.617 0.000 -0.000) 0.617 4.893 ( 7.777 -0.000 0.000) 7.777 5.341 ( 9.624 -0.000 0.000) 9.624 5.433 ( 1.095 -0.000 0.000) 1.095 5.686 ( 0.458 -0.000 0.000) 0.458 5.867 ( -3.447 0.000 -0.000) 3.447 6.026 ( -0.401 0.000 -0.000) 0.401 6.482 ( 1.513 -0.000 0.000) 1.513 6.597 ( -2.504 0.000 -0.000) 2.504 6.990 ( 0.464 -0.000 0.000) 0.464 7.284 ( -2.212 0.000 -0.000) 2.212 7.941 ( -1.070 0.000 -0.000) 1.070 8.128 ( -2.522 0.000 -0.000) 2.522 8.160 ( -0.570 0.000 -0.000) 0.570 ======================= Grid point 49 (42/64) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 15.666 -0.000) 15.666 0.540 ( 0.000 21.677 -0.000) 21.677 0.849 ( 0.000 36.031 -0.000) 36.031 1.333 ( -0.000 -16.351 0.000) 16.351 1.557 ( -0.000 -8.731 0.000) 8.731 1.701 ( 0.000 8.484 -0.000) 8.484 2.105 ( 0.000 15.728 -0.000) 15.728 2.134 ( -0.000 -5.620 0.000) 5.620 2.260 ( 0.000 7.793 -0.000) 7.793 2.319 ( 0.000 5.356 -0.000) 5.356 2.599 ( 0.000 7.238 -0.000) 7.238 2.762 ( 0.000 1.400 -0.000) 1.400 2.763 ( 0.000 3.379 -0.000) 3.379 2.883 ( -0.000 -2.173 0.000) 2.173 3.005 ( 0.000 0.248 -0.000) 0.248 3.397 ( -0.000 -5.409 0.000) 5.409 3.463 ( -0.000 -5.653 0.000) 5.653 3.677 ( -0.000 -0.539 0.000) 0.539 3.900 ( 0.000 3.927 -0.000) 3.927 3.956 ( 0.000 0.712 -0.000) 0.712 4.006 ( -0.000 -3.725 0.000) 3.725 4.447 ( -0.000 -9.892 0.000) 9.892 4.473 ( -0.000 -15.188 0.000) 15.188 4.873 ( -0.000 -11.214 0.000) 11.214 5.597 ( 0.000 3.531 -0.000) 3.531 5.610 ( 0.000 8.975 -0.000) 8.975 5.655 ( 0.000 0.840 -0.000) 0.840 6.002 ( -0.000 -0.646 0.000) 0.646 6.038 ( 0.000 1.591 -0.000) 1.591 6.450 ( -0.000 -4.518 0.000) 4.518 6.521 ( -0.000 -0.954 0.000) 0.954 7.036 ( 0.000 2.210 -0.000) 2.210 7.252 ( 0.000 5.135 -0.000) 5.135 7.911 ( 0.000 0.704 -0.000) 0.704 7.927 ( 0.000 1.164 -0.000) 1.164 8.060 ( -0.000 -1.592 0.000) 1.592 ======================= Grid point 52 (43/64) ======================= q-point: (-0.26 -0.17 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 7.760 0.353 -7.070) 10.503 1.530 ( 4.791 -1.654 -11.158) 12.255 1.630 ( 4.356 0.450 0.125) 4.381 1.698 ( 2.831 0.584 4.054) 4.979 1.800 ( -7.536 1.239 -7.255) 10.534 1.892 ( 2.766 -3.294 -3.102) 5.303 2.045 ( -6.340 0.022 -1.662) 6.554 2.076 ( -3.471 6.269 5.272) 8.896 2.187 ( -0.489 2.086 3.770) 4.336 2.252 ( -2.079 -4.483 8.928) 10.204 2.423 ( -0.421 1.541 -9.534) 9.667 2.609 ( -0.652 4.897 -0.604) 4.977 2.778 ( -1.554 -2.238 -1.467) 3.095 2.932 ( -2.124 1.734 5.329) 5.993 2.958 ( -0.423 -4.382 -4.053) 5.984 3.172 ( -1.731 -1.489 12.722) 12.925 3.488 ( 1.446 -0.563 -4.297) 4.569 3.585 ( 0.967 -1.069 3.387) 3.681 3.763 ( 0.484 0.601 -14.309) 14.329 4.035 ( -1.939 -1.769 9.164) 9.532 4.225 ( 3.248 4.396 -4.324) 6.969 4.384 ( -2.331 5.208 3.731) 6.818 4.468 ( 2.435 -3.262 1.082) 4.212 4.498 ( 0.339 -4.879 1.232) 5.043 5.292 ( -0.040 0.682 -3.941) 4.000 5.396 ( -0.326 -0.356 -5.145) 5.168 5.445 ( 0.344 0.053 8.973) 8.980 5.507 ( 1.601 0.497 5.511) 5.760 6.628 ( 0.127 -0.791 -2.934) 3.041 6.675 ( 0.671 -0.055 1.892) 2.008 6.973 ( -4.737 0.176 -10.810) 11.804 7.104 ( -2.866 1.135 1.832) 3.586 7.525 ( 3.467 1.021 -6.483) 7.422 7.733 ( -1.075 -3.208 7.336) 8.079 7.837 ( -0.394 0.397 0.001) 0.559 7.899 ( -0.295 0.987 5.372) 5.469 ======================= Grid point 56 (44/64) ======================= q-point: ( 0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.000 14.926 6.752) 16.382 1.272 ( 0.000 6.547 8.134) 10.442 1.328 ( -0.000 -2.586 12.878) 13.135 1.625 ( -0.000 -4.393 4.099) 6.008 1.835 ( 0.000 8.725 -1.730) 8.895 1.890 ( -0.000 -4.859 6.373) 8.014 2.006 ( 0.000 2.347 2.980) 3.794 2.245 ( 0.000 4.355 -0.655) 4.404 2.500 ( 0.000 3.753 1.268) 3.961 2.508 ( 0.000 5.253 -4.271) 6.770 2.586 ( 0.000 2.742 -2.877) 3.975 2.799 ( 0.000 0.814 -0.342) 0.883 2.799 ( 0.000 4.582 3.760) 5.927 2.920 ( -0.000 -5.035 -5.970) 7.810 3.024 ( -0.000 -5.569 -3.551) 6.605 3.258 ( 0.000 4.638 -3.340) 5.716 3.410 ( -0.000 0.338 14.920) 14.923 3.680 ( -0.000 -1.068 2.040) 2.303 3.843 ( 0.000 -0.060 -6.651) 6.651 3.985 ( -0.000 -8.664 5.962) 10.517 4.062 ( -0.000 -12.984 -1.602) 13.082 4.101 ( 0.000 5.152 3.125) 6.026 4.189 ( -0.000 -0.605 0.664) 0.899 4.511 ( -0.000 -6.652 -3.570) 7.549 5.397 ( 0.000 1.405 -7.548) 7.677 5.495 ( -0.000 -1.505 -5.709) 5.904 5.510 ( 0.000 1.039 -8.680) 8.742 5.581 ( 0.000 2.680 -5.367) 5.999 6.537 ( -0.000 -2.986 5.487) 6.247 6.609 ( -0.000 0.256 3.327) 3.337 7.041 ( -0.000 -6.165 15.888) 17.042 7.243 ( 0.000 5.127 3.546) 6.234 7.426 ( -0.000 -0.214 4.144) 4.150 7.776 ( 0.000 1.505 -5.312) 5.522 7.889 ( -0.000 -0.727 -2.435) 2.541 7.941 ( 0.000 0.069 -2.007) 2.008 ======================= Grid point 57 (45/64) ======================= q-point: ( 0.33 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 4.666 12.822 10.424) 17.171 1.062 ( 0.430 13.493 9.413) 16.458 1.121 ( 3.216 -8.728 8.384) 12.522 1.478 ( 0.010 -9.975 9.776) 13.966 1.661 ( -12.048 0.895 2.488) 12.335 1.732 ( -0.447 12.566 5.249) 13.625 2.092 ( 4.536 4.696 -1.599) 6.722 2.284 ( 0.275 2.673 -3.916) 4.749 2.382 ( -6.857 6.957 -0.931) 9.813 2.524 ( -0.678 7.951 4.146) 8.993 2.731 ( 2.301 4.301 -5.222) 7.146 2.785 ( -1.740 2.681 -2.824) 4.265 2.853 ( 5.187 2.690 -0.843) 5.904 2.990 ( -5.853 -1.077 -1.861) 6.235 3.064 ( -0.889 -0.890 3.337) 3.566 3.197 ( 5.006 -5.317 0.949) 7.364 3.311 ( 3.930 -0.825 1.325) 4.228 3.636 ( -4.084 0.064 -0.811) 4.165 3.735 ( -8.011 -0.769 2.104) 8.319 3.986 ( 1.372 -4.322 2.567) 5.211 4.067 ( 1.265 -6.163 -1.296) 6.423 4.132 ( 5.343 -7.141 0.767) 8.951 4.286 ( 6.757 -2.398 -0.921) 7.229 4.557 ( 0.164 -10.857 -2.660) 11.179 5.471 ( -8.450 1.065 -5.995) 10.415 5.599 ( -1.402 1.188 -6.784) 7.028 5.706 ( -0.490 4.080 -5.768) 7.082 5.785 ( 4.522 1.266 -8.866) 10.032 6.375 ( -3.786 -2.940 9.360) 10.517 6.499 ( -0.797 -2.431 14.268) 14.495 6.587 ( -0.782 -2.527 9.192) 9.565 7.125 ( -1.584 2.067 4.551) 5.244 7.452 ( 3.760 6.399 0.324) 7.429 7.778 ( -3.766 -3.586 -2.526) 5.781 7.944 ( 1.284 0.845 -2.146) 2.639 8.104 ( 6.196 0.056 -4.056) 7.406 ======================= Grid point 58 (46/64) ======================= q-point: ( 0.19 -0.19 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -2.504 12.305 -0.000) 12.557 0.984 ( 9.157 6.524 -0.000) 11.243 1.104 ( 4.615 -7.383 0.000) 8.707 1.347 ( -9.098 -2.416 0.000) 9.413 1.354 ( 0.690 -5.780 0.000) 5.821 1.757 ( 4.040 12.419 -0.000) 13.060 2.184 ( 3.872 -0.160 -0.000) 3.875 2.280 ( -6.041 3.644 -0.000) 7.055 2.393 ( 1.253 2.611 -0.000) 2.897 2.436 ( 1.586 8.315 -0.000) 8.465 2.726 ( -9.625 4.110 -0.000) 10.466 2.771 ( -4.036 -3.468 0.000) 5.322 2.922 ( -3.647 4.751 -0.000) 5.990 2.924 ( 0.244 2.277 -0.000) 2.290 2.975 ( 2.714 0.596 -0.000) 2.778 3.324 ( 1.788 -5.391 0.000) 5.680 3.394 ( -12.029 3.203 -0.000) 12.449 3.449 ( 7.898 0.775 -0.000) 7.936 3.717 ( 2.009 -0.376 0.000) 2.044 3.929 ( -1.600 -5.955 0.000) 6.166 4.172 ( 7.132 -3.328 0.000) 7.870 4.211 ( 5.329 -7.977 0.000) 9.593 4.419 ( 6.445 -4.043 0.000) 7.608 4.642 ( 4.098 -7.278 0.000) 8.352 5.341 ( -11.054 0.864 0.000) 11.087 5.646 ( -4.801 1.290 -0.000) 4.971 5.745 ( -2.700 4.363 -0.000) 5.131 5.953 ( 0.134 0.628 -0.000) 0.642 6.067 ( -0.595 0.636 -0.000) 0.871 6.369 ( 1.134 -1.486 0.000) 1.870 6.573 ( 3.371 -1.356 0.000) 3.633 7.047 ( -1.793 1.189 -0.000) 2.151 7.435 ( -3.353 5.616 -0.000) 6.541 7.858 ( 6.642 -5.571 0.000) 8.669 8.006 ( 2.381 1.653 -0.000) 2.898 8.229 ( 1.614 0.382 -0.000) 1.658 ======================= Grid point 63 (47/64) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 0.000 -16.003) 16.003 1.241 ( 0.000 0.000 -14.768) 14.768 1.573 ( -0.000 -0.000 0.282) 0.282 1.701 ( 0.000 0.000 -0.459) 0.459 1.824 ( -0.000 -0.000 10.447) 10.447 1.862 ( 0.000 0.000 -5.359) 5.359 1.897 ( 0.000 0.000 -8.134) 8.134 2.241 ( 0.000 0.000 -14.166) 14.166 2.390 ( 0.000 0.000 -2.201) 2.201 2.418 ( 0.000 0.000 -5.476) 5.476 2.598 ( -0.000 -0.000 12.770) 12.770 2.722 ( 0.000 0.000 -0.359) 0.359 2.755 ( 0.000 0.000 -14.568) 14.568 3.022 ( -0.000 -0.000 12.934) 12.934 3.052 ( -0.000 -0.000 2.551) 2.551 3.087 ( -0.000 -0.000 1.089) 1.089 3.680 ( 0.000 0.000 -10.056) 10.056 3.757 ( -0.000 -0.000 4.136) 4.136 3.891 ( 0.000 0.000 -2.089) 2.089 3.945 ( 0.000 0.000 -0.978) 0.978 4.038 ( 0.000 0.000 -3.078) 3.078 4.269 ( -0.000 -0.000 19.322) 19.322 4.373 ( -0.000 -0.000 5.596) 5.596 4.487 ( -0.000 -0.000 1.420) 1.420 5.302 ( -0.000 -0.000 2.599) 2.599 5.316 ( 0.000 0.000 -0.279) 0.279 5.347 ( -0.000 -0.000 2.813) 2.813 5.491 ( -0.000 -0.000 0.527) 0.527 6.657 ( -0.000 -0.000 0.609) 0.609 6.687 ( 0.000 0.000 -0.016) 0.016 7.249 ( 0.000 0.000 -1.921) 1.921 7.289 ( 0.000 0.000 -2.607) 2.607 7.461 ( 0.000 0.000 -8.357) 8.357 7.681 ( -0.000 -0.000 4.951) 4.951 7.843 ( -0.000 -0.000 3.208) 3.208 7.991 ( -0.000 -0.000 1.193) 1.193 ======================= Grid point 64 (48/64) ======================= q-point: (-0.36 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -1.799 -0.000 -4.900) 5.220 1.446 ( 6.767 0.000 -4.417) 8.081 1.577 ( -0.035 -0.000 11.921) 11.921 1.594 ( -1.717 -0.000 -2.762) 3.252 1.704 ( 2.863 0.000 3.146) 4.254 1.805 ( -5.646 -0.000 3.146) 6.463 2.098 ( 2.920 0.000 -8.975) 9.438 2.287 ( -4.163 -0.000 8.615) 9.568 2.370 ( -8.260 -0.000 -4.021) 9.187 2.585 ( 3.314 0.000 -7.766) 8.444 2.614 ( 3.199 0.000 -8.294) 8.889 2.650 ( -5.415 -0.000 0.739) 5.465 2.813 ( 0.758 0.000 1.883) 2.030 2.829 ( -8.056 -0.000 6.639) 10.439 3.102 ( 3.614 0.000 5.758) 6.798 3.163 ( 4.389 0.000 -14.900) 15.533 3.600 ( -5.874 -0.000 3.250) 6.713 3.623 ( -9.527 -0.000 -0.181) 9.529 3.879 ( 1.091 -0.000 12.813) 12.860 4.010 ( 8.981 0.000 6.403) 11.030 4.028 ( 3.477 0.000 -4.773) 5.905 4.142 ( -0.168 0.000 -1.375) 1.385 4.300 ( 4.657 0.000 4.629) 6.567 4.417 ( -2.706 -0.000 2.589) 3.745 5.302 ( 0.947 0.000 0.065) 0.949 5.355 ( -0.097 0.000 -2.554) 2.556 5.405 ( 2.717 0.000 -7.162) 7.660 5.516 ( 0.230 0.000 -3.467) 3.475 6.599 ( -0.813 -0.000 4.105) 4.185 6.665 ( -0.120 -0.000 1.078) 1.084 7.161 ( -5.912 -0.000 8.255) 10.154 7.389 ( 6.346 0.000 -4.135) 7.575 7.419 ( -9.177 -0.000 2.102) 9.415 7.706 ( 2.919 0.000 -0.341) 2.939 7.831 ( 0.349 0.000 -1.612) 1.649 7.936 ( -1.795 -0.000 -0.566) 1.883 ======================= Grid point 65 (49/64) ======================= q-point: ( 0.50 -0.21 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 3.564 0.000 11.582) 12.118 1.351 ( -7.401 -0.000 6.998) 10.186 1.439 ( -2.816 -0.000 7.961) 8.444 1.524 ( 7.493 0.000 8.168) 11.085 1.620 ( 4.324 0.000 10.833) 11.665 1.809 ( 1.006 0.000 -5.772) 5.859 2.195 ( -2.876 -0.000 -3.637) 4.637 2.281 ( -0.369 0.000 -2.331) 2.360 2.300 ( -5.201 -0.000 -3.543) 6.293 2.473 ( -7.593 -0.000 -1.269) 7.698 2.506 ( -11.188 -0.000 5.468) 12.453 2.689 ( -4.431 -0.000 -8.354) 9.456 2.856 ( -0.716 0.000 -10.372) 10.397 2.981 ( 5.370 0.000 -3.813) 6.586 3.018 ( -0.245 -0.000 4.031) 4.038 3.380 ( 0.404 -0.000 11.761) 11.768 3.454 ( 0.708 0.000 -7.715) 7.748 3.577 ( 0.291 0.000 -3.964) 3.975 3.633 ( -5.026 -0.000 8.263) 9.672 4.032 ( 6.366 0.000 6.262) 8.929 4.089 ( 0.996 0.000 3.188) 3.340 4.196 ( 6.370 0.000 -1.782) 6.614 4.362 ( 2.861 0.000 0.281) 2.875 4.396 ( 5.383 0.000 -3.675) 6.518 5.285 ( -2.362 -0.000 0.492) 2.412 5.416 ( -3.280 -0.000 -6.153) 6.972 5.628 ( 0.644 0.000 -4.842) 4.885 5.670 ( 2.727 0.000 -10.522) 10.870 6.475 ( 0.194 -0.000 6.841) 6.844 6.653 ( 1.577 0.000 1.627) 2.266 6.752 ( -6.926 -0.000 16.074) 17.502 7.190 ( -6.179 -0.000 4.300) 7.527 7.603 ( -5.714 -0.000 4.267) 7.131 7.649 ( 8.912 0.000 -5.495) 10.470 7.908 ( 1.314 0.000 -4.008) 4.218 8.047 ( 0.745 0.000 -7.393) 7.431 ======================= Grid point 67 (50/64) ======================= q-point: ( 0.36 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -4.490 -0.000 11.158) 12.028 1.196 ( 1.820 -0.000 8.652) 8.841 1.359 ( 4.623 0.000 2.805) 5.407 1.418 ( 5.564 0.000 16.253) 17.179 1.549 ( 6.738 0.000 1.779) 6.969 1.848 ( -7.674 -0.000 0.228) 7.678 2.144 ( -7.128 -0.000 -2.626) 7.597 2.201 ( -10.667 -0.000 1.535) 10.777 2.214 ( 2.497 0.000 1.243) 2.789 2.438 ( -0.083 0.000 -8.046) 8.047 2.505 ( -5.565 -0.000 -7.130) 9.045 2.797 ( -3.653 -0.000 -7.940) 8.740 2.873 ( -1.878 -0.000 11.704) 11.853 2.927 ( -3.640 -0.000 -3.015) 4.727 3.033 ( -1.741 -0.000 1.668) 2.411 3.212 ( -4.324 -0.000 3.606) 5.630 3.383 ( -0.639 -0.000 3.262) 3.324 3.574 ( 1.946 0.000 -2.380) 3.074 3.707 ( 1.921 0.000 -3.433) 3.934 4.056 ( 7.285 0.000 2.671) 7.760 4.097 ( 5.273 0.000 1.494) 5.481 4.406 ( 12.403 0.000 -2.267) 12.609 4.481 ( 7.453 0.000 -0.747) 7.490 4.564 ( -0.837 0.000 -5.497) 5.560 5.196 ( -3.112 -0.000 1.950) 3.673 5.473 ( -5.678 -0.000 -6.224) 8.425 5.701 ( -1.479 -0.000 -2.528) 2.929 5.880 ( -0.663 0.000 -6.730) 6.763 6.229 ( -0.709 -0.000 14.713) 14.731 6.461 ( 1.168 -0.000 4.863) 5.001 6.642 ( 1.919 0.000 2.431) 3.097 7.042 ( -2.668 -0.000 1.989) 3.327 7.423 ( -4.904 -0.000 2.217) 5.381 7.881 ( 4.707 0.000 -3.032) 5.599 8.042 ( 3.033 0.000 -4.318) 5.276 8.176 ( -1.700 -0.000 -4.866) 5.155 ======================= Grid point 68 (51/64) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 4.195 -0.000 0.000) 4.195 1.010 ( -9.728 0.000 -0.000) 9.728 1.339 ( 8.399 -0.000 0.000) 8.399 1.443 ( 6.215 -0.000 0.000) 6.215 1.538 ( -10.941 0.000 -0.000) 10.941 1.651 ( -6.586 0.000 -0.000) 6.586 2.010 ( -10.011 0.000 -0.000) 10.011 2.013 ( -8.440 0.000 -0.000) 8.440 2.291 ( 3.279 -0.000 0.000) 3.279 2.462 ( -7.106 0.000 -0.000) 7.106 2.485 ( -6.813 0.000 -0.000) 6.813 2.727 ( 6.971 -0.000 0.000) 6.971 2.840 ( -0.928 0.000 -0.000) 0.928 2.914 ( -3.218 0.000 -0.000) 3.218 2.969 ( -0.919 0.000 -0.000) 0.919 3.106 ( 4.808 -0.000 0.000) 4.808 3.432 ( 3.900 -0.000 0.000) 3.900 3.609 ( -1.681 0.000 -0.000) 1.681 3.751 ( -0.457 0.000 -0.000) 0.457 4.155 ( 4.709 -0.000 0.000) 4.709 4.191 ( 4.890 -0.000 0.000) 4.890 4.501 ( -10.883 0.000 -0.000) 10.883 4.623 ( 5.241 -0.000 0.000) 5.241 4.697 ( 13.009 -0.000 0.000) 13.009 5.189 ( 5.649 -0.000 0.000) 5.649 5.449 ( -3.361 0.000 -0.000) 3.361 5.695 ( -1.293 0.000 -0.000) 1.293 5.921 ( -2.412 0.000 -0.000) 2.412 6.035 ( -0.669 0.000 -0.000) 0.669 6.448 ( 2.123 -0.000 0.000) 2.123 6.629 ( -0.511 0.000 -0.000) 0.511 6.991 ( -0.740 0.000 -0.000) 0.740 7.332 ( -2.976 0.000 -0.000) 2.976 7.951 ( 0.279 -0.000 0.000) 0.279 8.149 ( 1.912 -0.000 0.000) 1.912 8.181 ( -2.974 0.000 -0.000) 2.974 ======================= Grid point 78 (52/64) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 13.334 13.376) 18.887 1.072 ( 0.000 12.934 9.003) 15.759 1.091 ( -0.000 -9.534 8.454) 12.742 1.479 ( -0.000 -10.769 9.831) 14.582 1.681 ( 0.000 20.802 6.555) 21.810 1.875 ( 0.000 6.946 -1.441) 7.093 2.015 ( -0.000 -1.848 -1.205) 2.206 2.288 ( 0.000 1.961 -3.650) 4.143 2.465 ( 0.000 6.356 1.597) 6.553 2.528 ( 0.000 10.558 3.809) 11.224 2.697 ( 0.000 2.471 -5.252) 5.804 2.775 ( 0.000 3.638 -2.590) 4.465 2.812 ( -0.000 -0.801 -0.568) 0.982 3.009 ( 0.000 7.838 -1.757) 8.032 3.076 ( -0.000 -4.232 2.451) 4.891 3.177 ( -0.000 -5.255 2.907) 6.005 3.276 ( -0.000 -3.529 -0.009) 3.529 3.660 ( -0.000 -0.994 0.083) 0.997 3.874 ( -0.000 -9.550 4.222) 10.441 3.939 ( -0.000 -1.488 -1.474) 2.094 4.025 ( 0.000 0.782 2.727) 2.837 4.128 ( -0.000 -9.188 -3.623) 9.877 4.189 ( -0.000 -3.102 -0.923) 3.237 4.561 ( -0.000 -11.585 -1.518) 11.684 5.573 ( 0.000 2.057 -7.656) 7.927 5.618 ( 0.000 0.214 -5.160) 5.165 5.694 ( 0.000 3.141 -6.935) 7.613 5.729 ( 0.000 2.624 -10.061) 10.398 6.414 ( -0.000 -3.609 5.533) 6.606 6.497 ( -0.000 -0.990 11.658) 11.700 6.614 ( -0.000 -5.964 18.492) 19.430 7.139 ( 0.000 2.584 4.845) 5.491 7.392 ( 0.000 4.402 0.078) 4.403 7.885 ( 0.000 1.691 -4.396) 4.710 7.932 ( 0.000 0.642 -1.569) 1.696 7.987 ( -0.000 -1.913 -1.938) 2.723 ======================= Grid point 79 (53/64) ======================= q-point: ( 0.26 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 8.802 11.091 -0.000) 14.159 0.964 ( 0.401 16.621 -0.000) 16.626 1.026 ( 3.075 -10.761 0.000) 11.192 1.340 ( 0.707 -8.884 0.000) 8.912 1.632 ( -14.230 1.664 0.000) 14.327 1.685 ( -0.122 17.657 -0.000) 17.657 2.113 ( 4.185 3.230 -0.000) 5.286 2.377 ( 0.219 3.712 -0.000) 3.719 2.383 ( -4.525 4.207 -0.000) 6.179 2.429 ( -0.537 12.254 -0.000) 12.266 2.791 ( 1.331 10.763 -0.000) 10.845 2.809 ( -0.416 -2.550 0.000) 2.584 2.875 ( 4.086 2.940 -0.000) 5.034 2.980 ( -2.457 0.192 0.000) 2.464 3.041 ( -5.463 0.681 -0.000) 5.506 3.208 ( 9.604 -1.595 0.000) 9.736 3.294 ( 1.391 -8.459 0.000) 8.572 3.669 ( -12.392 -1.061 0.000) 12.437 3.680 ( 1.647 -0.499 0.000) 1.721 3.958 ( -0.174 -6.835 0.000) 6.837 4.077 ( 4.088 -6.063 0.000) 7.312 4.137 ( 1.164 -6.772 0.000) 6.872 4.297 ( 6.366 -3.246 0.000) 7.146 4.588 ( 1.365 -12.050 0.000) 12.128 5.544 ( -9.914 1.305 -0.000) 9.999 5.681 ( -0.043 0.747 -0.000) 0.749 5.802 ( -1.033 6.555 -0.000) 6.636 5.959 ( -1.567 -0.566 0.000) 1.666 6.077 ( -0.412 1.431 -0.000) 1.489 6.352 ( 0.661 -3.083 0.000) 3.153 6.517 ( 2.296 -1.264 0.000) 2.622 7.073 ( -0.979 1.439 -0.000) 1.741 7.450 ( 3.114 7.612 -0.000) 8.224 7.806 ( -3.653 -4.713 0.000) 5.963 7.969 ( 1.552 1.248 -0.000) 1.992 8.152 ( 6.906 -0.315 -0.000) 6.913 ======================= Grid point 85 (54/64) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 0.000 -4.752) 4.752 1.455 ( 0.000 0.000 -2.459) 2.459 1.579 ( -0.000 -0.000 11.422) 11.422 1.611 ( 0.000 0.000 -6.549) 6.549 1.677 ( -0.000 -0.000 3.371) 3.371 1.972 ( 0.000 0.000 -1.241) 1.241 1.973 ( 0.000 0.000 -4.388) 4.388 2.331 ( -0.000 -0.000 10.872) 10.872 2.500 ( 0.000 0.000 -8.186) 8.186 2.526 ( 0.000 0.000 -3.754) 3.754 2.532 ( 0.000 0.000 -11.750) 11.750 2.710 ( -0.000 -0.000 2.962) 2.962 2.817 ( -0.000 -0.000 3.732) 3.732 2.986 ( -0.000 -0.000 4.172) 4.172 2.987 ( -0.000 -0.000 6.539) 6.539 3.108 ( 0.000 0.000 -17.162) 17.162 3.677 ( -0.000 -0.000 5.377) 5.377 3.780 ( 0.000 0.000 -1.355) 1.355 3.873 ( -0.000 -0.000 16.060) 16.060 3.902 ( -0.000 -0.000 1.030) 1.030 3.927 ( -0.000 -0.000 3.093) 3.093 4.149 ( 0.000 0.000 -5.130) 5.130 4.263 ( -0.000 -0.000 4.351) 4.351 4.444 ( -0.000 -0.000 2.443) 2.443 5.297 ( 0.000 0.000 -2.758) 2.758 5.354 ( 0.000 0.000 -3.344) 3.344 5.373 ( 0.000 0.000 -5.065) 5.065 5.515 ( 0.000 0.000 -2.814) 2.814 6.609 ( -0.000 -0.000 3.881) 3.881 6.667 ( -0.000 -0.000 1.694) 1.694 7.238 ( -0.000 -0.000 7.901) 7.901 7.307 ( 0.000 0.000 -3.460) 3.460 7.541 ( -0.000 -0.000 8.299) 8.299 7.643 ( 0.000 0.000 -8.402) 8.402 7.828 ( 0.000 0.000 -1.509) 1.509 7.955 ( -0.000 -0.000 1.550) 1.550 ======================= Grid point 86 (55/64) ======================= q-point: ( 0.57 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 3.943 0.000 13.623) 14.182 1.394 ( -0.187 -0.000 6.144) 6.147 1.439 ( 1.847 0.000 6.814) 7.060 1.550 ( 2.921 -0.000 12.028) 12.377 1.669 ( -17.109 -0.000 1.462) 17.171 1.793 ( 0.230 0.000 -4.959) 4.965 2.205 ( 0.003 0.000 -1.268) 1.268 2.233 ( 6.803 0.000 -3.045) 7.454 2.443 ( -8.133 -0.000 -0.843) 8.177 2.603 ( -5.949 -0.000 -1.732) 6.196 2.686 ( -6.836 -0.000 0.919) 6.898 2.754 ( -1.859 -0.000 -6.630) 6.886 2.832 ( 1.659 0.000 -8.224) 8.389 2.859 ( 5.898 0.000 -3.579) 6.899 2.984 ( 3.969 0.000 5.391) 6.694 3.398 ( -1.341 -0.000 14.681) 14.742 3.405 ( 3.077 0.000 -5.478) 6.283 3.658 ( -7.665 -0.000 -3.628) 8.480 3.697 ( -2.154 -0.000 3.021) 3.710 3.908 ( 5.723 0.000 5.062) 7.640 4.027 ( 9.116 0.000 1.473) 9.234 4.121 ( -2.034 -0.000 4.150) 4.621 4.295 ( 5.381 0.000 -3.011) 6.166 4.367 ( -2.164 -0.000 1.851) 2.848 5.352 ( -4.583 -0.000 -4.959) 6.752 5.458 ( -1.263 0.000 -6.766) 6.883 5.595 ( 4.950 0.000 -10.033) 11.187 5.614 ( 0.627 0.000 -5.632) 5.667 6.489 ( -1.116 -0.000 6.193) 6.293 6.628 ( 1.002 0.000 2.578) 2.766 6.884 ( -6.544 -0.000 17.579) 18.758 7.299 ( -4.759 -0.000 7.600) 8.967 7.479 ( 8.443 0.000 -4.093) 9.383 7.716 ( -6.329 -0.000 -0.179) 6.332 7.888 ( 0.790 0.000 -3.278) 3.372 8.004 ( 3.804 0.000 -5.032) 6.308 ======================= Grid point 88 (56/64) ======================= q-point: ( 0.43 -0.29 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 6.016 0.000 9.986) 11.658 1.195 ( -16.954 -0.000 6.577) 18.185 1.294 ( 1.487 0.000 4.942) 5.161 1.324 ( 5.592 0.000 15.136) 16.136 1.382 ( 8.373 0.000 4.408) 9.463 1.918 ( -0.454 0.000 -3.824) 3.851 2.234 ( -3.557 -0.000 3.008) 4.659 2.276 ( -5.573 -0.000 -3.100) 6.377 2.319 ( -2.604 -0.000 0.027) 2.605 2.518 ( -9.082 -0.000 -4.378) 10.082 2.603 ( -4.914 -0.000 -6.760) 8.358 2.859 ( -2.345 -0.000 -7.359) 7.723 2.904 ( -0.224 -0.000 7.962) 7.965 2.995 ( -3.148 -0.000 0.289) 3.161 3.029 ( 3.078 0.000 -0.414) 3.106 3.188 ( 4.334 0.000 -0.186) 4.338 3.507 ( 4.582 0.000 0.181) 4.586 3.524 ( -10.326 -0.000 3.662) 10.956 3.681 ( 0.221 0.000 -3.460) 3.467 3.910 ( 7.765 0.000 4.936) 9.201 4.022 ( 2.155 0.000 2.769) 3.509 4.190 ( 10.117 0.000 0.225) 10.119 4.364 ( 4.111 0.000 -0.332) 4.124 4.504 ( 6.455 0.000 -4.332) 7.774 5.315 ( -8.574 -0.000 -2.645) 8.973 5.568 ( -3.924 -0.000 -7.151) 8.157 5.727 ( -1.400 -0.000 -4.626) 4.833 5.867 ( 2.186 0.000 -7.525) 7.836 6.271 ( -3.449 -0.000 13.044) 13.493 6.453 ( -0.285 -0.000 9.457) 9.461 6.597 ( 2.585 0.000 3.252) 4.154 7.100 ( -3.239 -0.000 3.496) 4.765 7.540 ( -7.812 -0.000 1.783) 8.013 7.743 ( 9.739 0.000 -3.165) 10.241 7.990 ( 2.365 0.000 -3.262) 4.029 8.181 ( 1.600 0.000 -4.757) 5.019 ======================= Grid point 90 (57/64) ======================= q-point: ( 0.29 -0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -6.191 0.000 -0.000) 6.191 1.092 ( 2.203 -0.000 0.000) 2.203 1.209 ( 4.219 -0.000 0.000) 4.219 1.333 ( 5.481 -0.000 0.000) 5.481 1.539 ( 8.438 -0.000 0.000) 8.438 1.838 ( -10.271 0.000 -0.000) 10.271 2.172 ( -8.159 0.000 -0.000) 8.159 2.195 ( -8.748 0.000 -0.000) 8.748 2.206 ( 4.061 -0.000 0.000) 4.061 2.586 ( -6.022 0.000 -0.000) 6.022 2.617 ( -7.341 0.000 -0.000) 7.341 2.622 ( 3.626 -0.000 0.000) 3.626 2.918 ( -6.107 0.000 -0.000) 6.107 2.959 ( -1.426 0.000 -0.000) 1.426 2.978 ( -0.000 0.000 -0.000) 0.000 3.197 ( -12.926 0.000 -0.000) 12.926 3.347 ( 5.106 -0.000 0.000) 5.106 3.593 ( 3.297 -0.000 0.000) 3.297 3.744 ( 1.152 -0.000 0.000) 1.152 4.025 ( 8.821 -0.000 0.000) 8.821 4.079 ( 6.093 -0.000 0.000) 6.093 4.429 ( 14.532 -0.000 0.000) 14.532 4.492 ( 7.809 -0.000 0.000) 7.809 4.631 ( -0.776 0.000 -0.000) 0.776 5.178 ( -5.440 0.000 -0.000) 5.440 5.551 ( -6.660 0.000 -0.000) 6.660 5.731 ( -2.600 0.000 -0.000) 2.600 5.955 ( -1.085 0.000 -0.000) 1.085 6.051 ( -0.992 0.000 -0.000) 0.992 6.404 ( 2.508 -0.000 0.000) 2.508 6.609 ( 2.409 -0.000 0.000) 2.409 7.020 ( -2.158 0.000 -0.000) 2.158 7.401 ( -4.763 0.000 -0.000) 4.763 7.914 ( 4.306 -0.000 0.000) 4.306 8.092 ( 3.794 -0.000 0.000) 3.794 8.229 ( -1.800 0.000 -0.000) 1.800 ======================= Grid point 101 (58/64) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 13.214 -0.000) 13.214 0.966 ( 0.000 14.336 -0.000) 14.336 0.997 ( -0.000 -11.694 0.000) 11.694 1.333 ( -0.000 -10.087 0.000) 10.087 1.630 ( 0.000 29.595 -0.000) 29.595 1.889 ( 0.000 5.449 -0.000) 5.449 2.030 ( -0.000 -2.162 0.000) 2.162 2.379 ( 0.000 0.888 -0.000) 0.888 2.423 ( 0.000 10.764 -0.000) 10.764 2.445 ( 0.000 7.408 -0.000) 7.408 2.760 ( 0.000 5.911 -0.000) 5.911 2.814 ( -0.000 -3.632 0.000) 3.632 2.824 ( 0.000 4.685 -0.000) 4.685 3.010 ( 0.000 0.167 -0.000) 0.167 3.014 ( 0.000 17.458 -0.000) 17.458 3.192 ( -0.000 -12.780 0.000) 12.780 3.279 ( -0.000 -9.853 0.000) 9.853 3.664 ( -0.000 -0.535 0.000) 0.535 3.825 ( -0.000 -10.714 0.000) 10.714 3.945 ( -0.000 -5.157 0.000) 5.157 3.994 ( 0.000 2.193 -0.000) 2.193 4.174 ( -0.000 -7.832 0.000) 7.832 4.211 ( -0.000 -5.547 0.000) 5.547 4.578 ( -0.000 -13.043 0.000) 13.043 5.663 ( 0.000 1.835 -0.000) 1.835 5.680 ( 0.000 1.162 -0.000) 1.162 5.781 ( 0.000 5.014 -0.000) 5.014 5.989 ( -0.000 -0.273 0.000) 0.273 6.081 ( 0.000 1.792 -0.000) 1.792 6.345 ( -0.000 -3.779 0.000) 3.779 6.494 ( -0.000 -1.159 0.000) 1.159 7.082 ( 0.000 1.505 -0.000) 1.505 7.394 ( 0.000 6.092 -0.000) 6.092 7.931 ( 0.000 0.836 -0.000) 0.836 7.955 ( 0.000 1.065 -0.000) 1.065 8.009 ( -0.000 -2.576 0.000) 2.576 ======================= Grid point 108 (59/64) ======================= q-point: ( 0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.000 -0.000 13.307) 13.307 1.395 ( -0.000 -0.000 6.042) 6.042 1.427 ( -0.000 -0.000 7.141) 7.141 1.521 ( -0.000 -0.000 12.306) 12.306 1.781 ( 0.000 0.000 -7.324) 7.324 1.976 ( -0.000 -0.000 0.687) 0.687 2.039 ( 0.000 0.000 -2.337) 2.337 2.206 ( -0.000 -0.000 0.295) 0.295 2.543 ( -0.000 -0.000 1.538) 1.538 2.673 ( 0.000 0.000 -1.437) 1.437 2.716 ( 0.000 0.000 -11.277) 11.277 2.745 ( 0.000 0.000 -8.785) 8.785 2.816 ( 0.000 0.000 -1.149) 1.149 2.868 ( -0.000 -0.000 6.734) 6.734 2.903 ( -0.000 -0.000 0.663) 0.663 3.373 ( 0.000 0.000 -5.930) 5.930 3.410 ( -0.000 -0.000 15.740) 15.740 3.719 ( -0.000 -0.000 2.135) 2.135 3.823 ( -0.000 -0.000 6.057) 6.057 3.844 ( 0.000 0.000 -6.242) 6.242 3.850 ( -0.000 -0.000 3.804) 3.804 4.195 ( -0.000 -0.000 2.257) 2.257 4.196 ( -0.000 -0.000 0.314) 0.314 4.394 ( -0.000 -0.000 2.038) 2.038 5.422 ( 0.000 0.000 -8.350) 8.350 5.469 ( 0.000 0.000 -6.928) 6.928 5.522 ( 0.000 0.000 -8.773) 8.773 5.608 ( 0.000 0.000 -5.974) 5.974 6.501 ( -0.000 -0.000 6.057) 6.057 6.618 ( -0.000 -0.000 3.019) 3.019 6.958 ( -0.000 -0.000 18.390) 18.390 7.346 ( -0.000 -0.000 9.509) 9.509 7.385 ( 0.000 0.000 -3.635) 3.635 7.802 ( 0.000 0.000 -6.398) 6.398 7.880 ( 0.000 0.000 -2.996) 2.996 7.942 ( 0.000 0.000 -0.310) 0.310 ======================= Grid point 110 (60/64) ======================= q-point: ( 0.50 -0.36 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 4.123 -0.000 10.338) 11.130 1.218 ( 4.652 -0.000 16.523) 17.166 1.252 ( 0.925 -0.000 6.123) 6.193 1.274 ( 3.526 -0.000 7.645) 8.419 1.600 ( -22.538 -0.000 3.243) 22.771 1.913 ( 0.333 -0.000 -4.662) 4.674 2.254 ( 3.909 -0.000 -0.187) 3.913 2.290 ( 0.618 -0.000 -5.613) 5.647 2.439 ( -7.415 -0.000 -0.081) 7.415 2.673 ( -5.151 -0.000 2.531) 5.739 2.689 ( -4.111 0.000 -4.290) 5.942 2.871 ( 1.804 0.000 -4.144) 4.520 2.886 ( 0.623 -0.000 1.789) 1.894 2.931 ( 4.645 -0.000 -2.916) 5.484 3.011 ( 1.997 -0.000 -4.848) 5.243 3.132 ( 0.833 -0.000 7.231) 7.279 3.430 ( 3.333 -0.000 1.013) 3.483 3.661 ( -3.798 -0.000 1.161) 3.972 3.694 ( -1.019 -0.000 0.951) 1.394 3.791 ( 4.499 -0.000 5.478) 7.089 4.031 ( 1.568 -0.000 2.235) 2.730 4.049 ( -0.169 -0.000 -1.526) 1.535 4.343 ( -1.283 -0.000 0.500) 1.377 4.352 ( 9.220 0.000 -2.202) 9.480 5.484 ( -8.832 -0.000 -6.230) 10.808 5.612 ( -0.964 -0.000 -6.691) 6.761 5.754 ( -1.327 -0.000 -7.973) 8.082 5.799 ( 4.890 -0.000 -8.478) 9.788 6.340 ( -3.168 -0.000 8.956) 9.499 6.473 ( -1.785 -0.000 17.977) 18.065 6.555 ( 1.729 -0.000 3.996) 4.354 7.151 ( -2.035 -0.000 5.497) 5.862 7.551 ( 9.412 -0.000 -2.554) 9.752 7.717 ( -10.958 -0.000 -0.018) 10.958 7.954 ( 1.386 -0.000 -2.653) 2.993 8.105 ( 6.693 -0.000 -3.829) 7.711 ======================= Grid point 112 (61/64) ======================= q-point: ( 0.36 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 6.447 -0.000 0.000) 6.447 1.118 ( -21.107 0.000 -0.000) 21.107 1.131 ( 5.985 -0.000 0.000) 5.985 1.241 ( 4.193 -0.000 0.000) 4.193 1.338 ( 10.632 -0.000 0.000) 10.632 1.959 ( -2.070 0.000 -0.000) 2.070 2.202 ( -3.849 0.000 -0.000) 3.849 2.310 ( -6.727 0.000 -0.000) 6.727 2.322 ( -4.865 0.000 -0.000) 4.865 2.602 ( -1.057 0.000 -0.000) 1.057 2.682 ( -4.101 0.000 -0.000) 4.101 2.760 ( -7.720 0.000 -0.000) 7.720 2.968 ( 0.172 -0.000 0.000) 0.172 2.972 ( 0.458 -0.000 0.000) 0.458 3.001 ( -0.676 0.000 -0.000) 0.676 3.247 ( 5.499 -0.000 0.000) 5.499 3.473 ( -13.750 0.000 -0.000) 13.750 3.499 ( 5.755 -0.000 0.000) 5.755 3.712 ( 2.123 -0.000 0.000) 2.123 3.851 ( 8.886 -0.000 0.000) 8.886 3.990 ( 2.770 -0.000 0.000) 2.770 4.193 ( 9.819 -0.000 0.000) 9.819 4.369 ( 4.503 -0.000 0.000) 4.503 4.551 ( 7.791 -0.000 0.000) 7.791 5.352 ( -11.359 0.000 -0.000) 11.359 5.656 ( -3.630 0.000 -0.000) 3.630 5.807 ( -5.837 0.000 -0.000) 5.837 5.955 ( 1.323 -0.000 0.000) 1.323 6.072 ( -1.227 0.000 -0.000) 1.227 6.357 ( 2.484 -0.000 0.000) 2.484 6.552 ( 3.283 -0.000 0.000) 3.283 7.061 ( -2.027 0.000 -0.000) 2.027 7.522 ( -8.421 0.000 -0.000) 8.421 7.777 ( 9.987 -0.000 0.000) 9.987 8.027 ( 2.854 -0.000 0.000) 2.854 8.233 ( 1.832 -0.000 0.000) 1.832 ======================= Grid point 132 (62/64) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 -0.000 10.274) 10.274 1.171 ( -0.000 -0.000 18.542) 18.542 1.243 ( -0.000 -0.000 8.257) 8.257 1.244 ( -0.000 -0.000 7.052) 7.052 1.893 ( 0.000 0.000 -3.151) 3.151 1.951 ( -0.000 -0.000 1.392) 1.392 2.102 ( 0.000 0.000 -3.828) 3.828 2.284 ( 0.000 0.000 -6.379) 6.379 2.531 ( 0.000 0.000 -0.991) 0.991 2.690 ( -0.000 -0.000 8.622) 8.622 2.734 ( 0.000 0.000 -2.572) 2.572 2.831 ( 0.000 0.000 -0.281) 0.281 2.901 ( 0.000 0.000 -5.677) 5.677 2.917 ( 0.000 0.000 -1.022) 1.022 2.959 ( 0.000 0.000 -9.580) 9.580 3.131 ( -0.000 -0.000 9.965) 9.965 3.395 ( -0.000 -0.000 1.464) 1.464 3.689 ( -0.000 -0.000 0.966) 0.966 3.705 ( -0.000 -0.000 4.384) 4.384 3.749 ( -0.000 -0.000 5.170) 5.170 3.980 ( 0.000 0.000 -3.909) 3.909 4.164 ( -0.000 -0.000 0.684) 0.684 4.189 ( 0.000 0.000 -0.952) 0.952 4.364 ( -0.000 -0.000 0.807) 0.807 5.600 ( 0.000 0.000 -7.244) 7.244 5.618 ( 0.000 0.000 -6.397) 6.397 5.720 ( 0.000 0.000 -9.059) 9.059 5.768 ( 0.000 0.000 -9.387) 9.387 6.370 ( -0.000 -0.000 5.754) 5.754 6.498 ( -0.000 -0.000 23.394) 23.394 6.538 ( -0.000 -0.000 4.261) 4.261 7.171 ( -0.000 -0.000 6.373) 6.373 7.451 ( 0.000 0.000 -2.383) 2.383 7.906 ( 0.000 0.000 -3.376) 3.376 7.941 ( 0.000 0.000 -2.419) 2.419 7.959 ( 0.000 0.000 -0.942) 0.942 ======================= Grid point 134 (63/64) ======================= q-point: ( 0.43 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 3.929 -0.000 0.000) 3.929 0.997 ( 6.963 -0.000 0.000) 6.963 1.180 ( 2.319 -0.000 0.000) 2.319 1.190 ( 4.952 -0.000 0.000) 4.952 1.562 ( -24.593 0.000 -0.000) 24.593 1.965 ( 0.314 -0.000 0.000) 0.314 2.258 ( 1.068 -0.000 0.000) 1.068 2.383 ( -1.945 0.000 -0.000) 1.945 2.434 ( -6.665 0.000 -0.000) 6.665 2.616 ( 0.954 -0.000 0.000) 0.954 2.736 ( -1.754 0.000 -0.000) 1.754 2.886 ( -5.191 0.000 -0.000) 5.191 2.916 ( 7.422 -0.000 0.000) 7.422 2.966 ( 0.153 -0.000 0.000) 0.153 2.974 ( -1.465 0.000 -0.000) 1.465 3.146 ( 5.186 -0.000 0.000) 5.186 3.412 ( 3.594 -0.000 0.000) 3.594 3.645 ( -4.392 0.000 -0.000) 4.392 3.674 ( 1.694 -0.000 0.000) 1.694 3.723 ( 4.468 -0.000 0.000) 4.468 3.995 ( -2.426 0.000 -0.000) 2.426 4.082 ( 1.228 -0.000 0.000) 1.228 4.339 ( -0.877 0.000 -0.000) 0.877 4.379 ( 10.040 -0.000 0.000) 10.040 5.559 ( -10.108 0.000 -0.000) 10.108 5.691 ( -0.719 0.000 -0.000) 0.719 5.903 ( 4.143 -0.000 0.000) 4.143 5.927 ( -5.874 0.000 -0.000) 5.874 6.094 ( -1.019 0.000 -0.000) 1.019 6.316 ( 1.732 -0.000 0.000) 1.732 6.499 ( 2.134 -0.000 0.000) 2.134 7.090 ( -1.061 0.000 -0.000) 1.061 7.579 ( 9.662 -0.000 0.000) 9.662 7.718 ( -12.244 0.000 -0.000) 12.244 7.985 ( 1.654 -0.000 0.000) 1.654 8.147 ( 7.540 -0.000 0.000) 7.540 ======================= Grid point 157 (64/64) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 -0.000) 0.000 1.933 ( 0.000 0.000 -0.000) 0.000 2.158 ( -0.000 0.000 -0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 -0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 -0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 -0.000) 0.000 3.680 ( -0.000 0.000 -0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 -0.000) 0.000 4.215 ( 0.000 0.000 -0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 -0.000) 0.000 5.696 ( 0.000 0.000 -0.000) 0.000 5.836 ( 0.000 0.000 0.000) 0.000 5.988 ( -0.000 0.000 -0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 6.479 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 7.477 ( 0.000 0.000 -0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10584 10.0 182.542 144.868 101.880 -0.000 -0.000 0.000 3/10584 20.0 25.906 24.040 21.841 -0.000 -0.000 0.000 3/10584 30.0 11.433 10.533 10.808 -0.000 -0.000 0.000 3/10584 40.0 7.106 6.448 7.175 -0.000 -0.000 0.000 3/10584 50.0 5.143 4.597 5.434 -0.000 -0.000 0.000 3/10584 60.0 4.041 3.568 4.414 -0.000 -0.000 0.000 3/10584 70.0 3.338 2.918 3.740 -0.000 -0.000 0.000 3/10584 80.0 2.851 2.472 3.258 -0.000 -0.000 0.000 3/10584 90.0 2.493 2.148 2.894 -0.000 -0.000 0.000 3/10584 100.0 2.218 1.901 2.607 -0.000 -0.000 0.000 3/10584 110.0 2.000 1.707 2.375 -0.000 -0.000 0.000 3/10584 120.0 1.822 1.549 2.181 -0.000 -0.000 0.000 3/10584 130.0 1.674 1.419 2.018 -0.000 -0.000 0.000 3/10584 140.0 1.549 1.310 1.878 -0.000 -0.000 0.000 3/10584 150.0 1.441 1.217 1.756 -0.000 -0.000 0.000 3/10584 160.0 1.348 1.136 1.650 -0.000 -0.000 0.000 3/10584 170.0 1.267 1.066 1.555 -0.000 -0.000 0.000 3/10584 180.0 1.195 1.004 1.471 -0.000 -0.000 0.000 3/10584 190.0 1.130 0.949 1.396 -0.000 -0.000 0.000 3/10584 200.0 1.073 0.899 1.327 -0.000 -0.000 0.000 3/10584 210.0 1.021 0.855 1.266 -0.000 -0.000 0.000 3/10584 220.0 0.974 0.815 1.209 -0.000 -0.000 0.000 3/10584 230.0 0.931 0.779 1.158 -0.000 -0.000 0.000 3/10584 240.0 0.892 0.745 1.111 -0.000 -0.000 0.000 3/10584 250.0 0.856 0.715 1.067 -0.000 -0.000 0.000 3/10584 260.0 0.822 0.687 1.027 -0.000 -0.000 0.000 3/10584 270.0 0.792 0.661 0.989 -0.000 -0.000 0.000 3/10584 280.0 0.763 0.637 0.954 -0.000 -0.000 0.000 3/10584 290.0 0.737 0.614 0.922 -0.000 -0.000 0.000 3/10584 300.0 0.712 0.594 0.892 -0.000 -0.000 0.000 3/10584 310.0 0.689 0.574 0.863 -0.000 -0.000 0.000 3/10584 320.0 0.667 0.556 0.837 -0.000 -0.000 0.000 3/10584 330.0 0.647 0.539 0.812 -0.000 -0.000 0.000 3/10584 340.0 0.628 0.523 0.788 -0.000 -0.000 0.000 3/10584 350.0 0.610 0.508 0.766 -0.000 -0.000 0.000 3/10584 360.0 0.593 0.493 0.745 -0.000 -0.000 0.000 3/10584 370.0 0.577 0.480 0.725 -0.000 -0.000 0.000 3/10584 380.0 0.561 0.467 0.706 -0.000 -0.000 0.000 3/10584 390.0 0.547 0.455 0.688 -0.000 -0.000 0.000 3/10584 400.0 0.533 0.444 0.671 -0.000 -0.000 0.000 3/10584 410.0 0.520 0.433 0.655 -0.000 -0.000 0.000 3/10584 420.0 0.508 0.422 0.639 -0.000 -0.000 0.000 3/10584 430.0 0.496 0.412 0.624 -0.000 -0.000 0.000 3/10584 440.0 0.485 0.403 0.610 -0.000 -0.000 0.000 3/10584 450.0 0.474 0.394 0.597 -0.000 -0.000 0.000 3/10584 460.0 0.464 0.385 0.584 -0.000 -0.000 0.000 3/10584 470.0 0.454 0.377 0.572 -0.000 -0.000 0.000 3/10584 480.0 0.444 0.369 0.560 -0.000 -0.000 0.000 3/10584 490.0 0.435 0.362 0.548 -0.000 -0.000 0.000 3/10584 500.0 0.426 0.354 0.538 -0.000 -0.000 0.000 3/10584 510.0 0.418 0.347 0.527 -0.000 -0.000 0.000 3/10584 520.0 0.410 0.341 0.517 -0.000 -0.000 0.000 3/10584 530.0 0.402 0.334 0.507 -0.000 -0.000 0.000 3/10584 540.0 0.395 0.328 0.498 -0.000 -0.000 0.000 3/10584 550.0 0.388 0.322 0.489 -0.000 -0.000 0.000 3/10584 560.0 0.381 0.316 0.480 -0.000 -0.000 0.000 3/10584 570.0 0.374 0.311 0.472 -0.000 -0.000 0.000 3/10584 580.0 0.368 0.305 0.464 -0.000 -0.000 0.000 3/10584 590.0 0.361 0.300 0.456 -0.000 -0.000 0.000 3/10584 600.0 0.355 0.295 0.448 -0.000 -0.000 0.000 3/10584 610.0 0.349 0.290 0.441 -0.000 -0.000 0.000 3/10584 620.0 0.344 0.286 0.434 -0.000 -0.000 0.000 3/10584 630.0 0.338 0.281 0.427 -0.000 -0.000 0.000 3/10584 640.0 0.333 0.277 0.421 -0.000 -0.000 0.000 3/10584 650.0 0.328 0.272 0.414 -0.000 -0.000 0.000 3/10584 660.0 0.323 0.268 0.408 -0.000 -0.000 0.000 3/10584 670.0 0.318 0.264 0.402 -0.000 -0.000 0.000 3/10584 680.0 0.313 0.260 0.396 -0.000 -0.000 0.000 3/10584 690.0 0.309 0.256 0.390 -0.000 -0.000 0.000 3/10584 700.0 0.304 0.253 0.385 -0.000 -0.000 0.000 3/10584 710.0 0.300 0.249 0.379 -0.000 -0.000 0.000 3/10584 720.0 0.296 0.246 0.374 -0.000 -0.000 0.000 3/10584 730.0 0.292 0.242 0.369 -0.000 -0.000 0.000 3/10584 740.0 0.288 0.239 0.364 -0.000 -0.000 0.000 3/10584 750.0 0.284 0.236 0.359 -0.000 -0.000 0.000 3/10584 760.0 0.280 0.233 0.354 -0.000 -0.000 0.000 3/10584 770.0 0.277 0.230 0.350 -0.000 -0.000 0.000 3/10584 780.0 0.273 0.227 0.345 -0.000 -0.000 0.000 3/10584 790.0 0.270 0.224 0.341 -0.000 -0.000 0.000 3/10584 800.0 0.266 0.221 0.337 -0.000 -0.000 0.000 3/10584 810.0 0.263 0.218 0.333 -0.000 -0.000 0.000 3/10584 820.0 0.260 0.216 0.328 -0.000 -0.000 0.000 3/10584 830.0 0.257 0.213 0.325 -0.000 -0.000 0.000 3/10584 840.0 0.254 0.211 0.321 -0.000 -0.000 0.000 3/10584 850.0 0.251 0.208 0.317 -0.000 -0.000 0.000 3/10584 860.0 0.248 0.206 0.313 -0.000 -0.000 0.000 3/10584 870.0 0.245 0.203 0.310 -0.000 -0.000 0.000 3/10584 880.0 0.242 0.201 0.306 -0.000 -0.000 0.000 3/10584 890.0 0.239 0.199 0.303 -0.000 -0.000 0.000 3/10584 900.0 0.237 0.197 0.299 -0.000 -0.000 0.000 3/10584 910.0 0.234 0.194 0.296 -0.000 -0.000 0.000 3/10584 920.0 0.232 0.192 0.293 -0.000 -0.000 0.000 3/10584 930.0 0.229 0.190 0.290 -0.000 -0.000 0.000 3/10584 940.0 0.227 0.188 0.287 -0.000 -0.000 0.000 3/10584 950.0 0.224 0.186 0.284 -0.000 -0.000 0.000 3/10584 960.0 0.222 0.184 0.281 -0.000 -0.000 0.000 3/10584 970.0 0.220 0.182 0.278 -0.000 -0.000 0.000 3/10584 980.0 0.217 0.180 0.275 -0.000 -0.000 0.000 3/10584 990.0 0.215 0.179 0.272 -0.000 -0.000 0.000 3/10584 1000.0 0.213 0.177 0.269 -0.000 -0.000 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m1742.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:53:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|