----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:38:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.423133210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.161146650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.960787240000001 Atomic positions (fractional): *1 As 0.32948119788010 0.86495509245498 0.50000000000000 74.922 2 As 0.67051880211989 0.13504490754502 0.50000000000000 74.922 3 As 0.17051880211990 0.36495509245497 0.00000000000000 74.922 4 As 0.82948119788010 0.63504490754502 0.00000000000000 74.922 *5 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 6 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.423133210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.161146650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.960787240000001 Atomic positions (fractional): *1 As 0.32948119788010 0.86495509245498 0.50000000000000 74.922 > 1 2 As 0.67051880211990 0.13504490754502 0.50000000000000 74.922 > 2 3 As 0.17051880211990 0.36495509245497 0.00000000000000 74.922 > 3 4 As 0.82948119788010 0.63504490754502 0.00000000000000 74.922 > 4 *5 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 > 5 6 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.269399629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.322293300000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.843148960000004 Atomic positions (fractional): *1 As 0.10982706596003 0.43247754622749 0.12500000000000 74.922 > 1 2 As 0.44316039929337 0.43247754622749 0.12500000000000 74.922 > 1 3 As 0.77649373262670 0.43247754622749 0.12500000000000 74.922 > 1 4 As 0.10982706596003 0.93247754622749 0.12500000000000 74.922 > 1 5 As 0.44316039929337 0.93247754622749 0.12500000000000 74.922 > 1 6 As 0.77649373262670 0.93247754622749 0.12500000000000 74.922 > 1 7 As 0.10982706596003 0.43247754622749 0.37500000000000 74.922 > 1 8 As 0.44316039929337 0.43247754622749 0.37500000000000 74.922 > 1 9 As 0.77649373262670 0.43247754622749 0.37500000000000 74.922 > 1 10 As 0.10982706596003 0.93247754622749 0.37500000000000 74.922 > 1 11 As 0.44316039929337 0.93247754622749 0.37500000000000 74.922 > 1 12 As 0.77649373262670 0.93247754622749 0.37500000000000 74.922 > 1 13 As 0.10982706596003 0.43247754622749 0.62500000000000 74.922 > 1 14 As 0.44316039929337 0.43247754622749 0.62500000000000 74.922 > 1 15 As 0.77649373262670 0.43247754622749 0.62500000000000 74.922 > 1 16 As 0.10982706596003 0.93247754622749 0.62500000000000 74.922 > 1 17 As 0.44316039929337 0.93247754622749 0.62500000000000 74.922 > 1 18 As 0.77649373262670 0.93247754622749 0.62500000000000 74.922 > 1 19 As 0.10982706596003 0.43247754622749 0.87500000000000 74.922 > 1 20 As 0.44316039929337 0.43247754622749 0.87500000000000 74.922 > 1 21 As 0.77649373262670 0.43247754622749 0.87500000000000 74.922 > 1 22 As 0.10982706596003 0.93247754622749 0.87500000000000 74.922 > 1 23 As 0.44316039929337 0.93247754622749 0.87500000000000 74.922 > 1 24 As 0.77649373262670 0.93247754622749 0.87500000000000 74.922 > 1 25 As 0.22350626737330 0.06752245377251 0.12500000000000 74.922 > 2 26 As 0.55683960070663 0.06752245377251 0.12500000000000 74.922 > 2 27 As 0.89017293403996 0.06752245377251 0.12500000000000 74.922 > 2 28 As 0.22350626737330 0.56752245377251 0.12500000000000 74.922 > 2 29 As 0.55683960070663 0.56752245377251 0.12500000000000 74.922 > 2 30 As 0.89017293403996 0.56752245377251 0.12500000000000 74.922 > 2 31 As 0.22350626737330 0.06752245377251 0.37500000000000 74.922 > 2 32 As 0.55683960070663 0.06752245377251 0.37500000000000 74.922 > 2 33 As 0.89017293403996 0.06752245377251 0.37500000000000 74.922 > 2 34 As 0.22350626737330 0.56752245377251 0.37500000000000 74.922 > 2 35 As 0.55683960070663 0.56752245377251 0.37500000000000 74.922 > 2 36 As 0.89017293403996 0.56752245377251 0.37500000000000 74.922 > 2 37 As 0.22350626737330 0.06752245377251 0.62500000000000 74.922 > 2 38 As 0.55683960070663 0.06752245377251 0.62500000000000 74.922 > 2 39 As 0.89017293403996 0.06752245377251 0.62500000000000 74.922 > 2 40 As 0.22350626737330 0.56752245377251 0.62500000000000 74.922 > 2 41 As 0.55683960070663 0.56752245377251 0.62500000000000 74.922 > 2 42 As 0.89017293403996 0.56752245377251 0.62500000000000 74.922 > 2 43 As 0.22350626737330 0.06752245377251 0.87500000000000 74.922 > 2 44 As 0.55683960070663 0.06752245377251 0.87500000000000 74.922 > 2 45 As 0.89017293403996 0.06752245377251 0.87500000000000 74.922 > 2 46 As 0.22350626737330 0.56752245377251 0.87500000000000 74.922 > 2 47 As 0.55683960070663 0.56752245377251 0.87500000000000 74.922 > 2 48 As 0.89017293403996 0.56752245377251 0.87500000000000 74.922 > 2 49 As 0.05683960070663 0.18247754622749 0.00000000000000 74.922 > 3 50 As 0.39017293403997 0.18247754622749 0.00000000000000 74.922 > 3 51 As 0.72350626737330 0.18247754622749 0.00000000000000 74.922 > 3 52 As 0.05683960070663 0.68247754622749 0.00000000000000 74.922 > 3 53 As 0.39017293403997 0.68247754622749 0.00000000000000 74.922 > 3 54 As 0.72350626737330 0.68247754622749 0.00000000000000 74.922 > 3 55 As 0.05683960070663 0.18247754622749 0.25000000000000 74.922 > 3 56 As 0.39017293403997 0.18247754622749 0.25000000000000 74.922 > 3 57 As 0.72350626737330 0.18247754622749 0.25000000000000 74.922 > 3 58 As 0.05683960070663 0.68247754622749 0.25000000000000 74.922 > 3 59 As 0.39017293403997 0.68247754622749 0.25000000000000 74.922 > 3 60 As 0.72350626737330 0.68247754622749 0.25000000000000 74.922 > 3 61 As 0.05683960070663 0.18247754622749 0.50000000000000 74.922 > 3 62 As 0.39017293403997 0.18247754622749 0.50000000000000 74.922 > 3 63 As 0.72350626737330 0.18247754622749 0.50000000000000 74.922 > 3 64 As 0.05683960070663 0.68247754622749 0.50000000000000 74.922 > 3 65 As 0.39017293403997 0.68247754622749 0.50000000000000 74.922 > 3 66 As 0.72350626737330 0.68247754622749 0.50000000000000 74.922 > 3 67 As 0.05683960070663 0.18247754622749 0.75000000000000 74.922 > 3 68 As 0.39017293403997 0.18247754622749 0.75000000000000 74.922 > 3 69 As 0.72350626737330 0.18247754622749 0.75000000000000 74.922 > 3 70 As 0.05683960070663 0.68247754622749 0.75000000000000 74.922 > 3 71 As 0.39017293403997 0.68247754622749 0.75000000000000 74.922 > 3 72 As 0.72350626737330 0.68247754622749 0.75000000000000 74.922 > 3 73 As 0.27649373262670 0.31752245377251 0.00000000000000 74.922 > 4 74 As 0.60982706596003 0.31752245377251 0.00000000000000 74.922 > 4 75 As 0.94316039929337 0.31752245377251 0.00000000000000 74.922 > 4 76 As 0.27649373262670 0.81752245377251 0.00000000000000 74.922 > 4 77 As 0.60982706596003 0.81752245377251 0.00000000000000 74.922 > 4 78 As 0.94316039929337 0.81752245377251 0.00000000000000 74.922 > 4 79 As 0.27649373262670 0.31752245377251 0.25000000000000 74.922 > 4 80 As 0.60982706596003 0.31752245377251 0.25000000000000 74.922 > 4 81 As 0.94316039929337 0.31752245377251 0.25000000000000 74.922 > 4 82 As 0.27649373262670 0.81752245377251 0.25000000000000 74.922 > 4 83 As 0.60982706596003 0.81752245377251 0.25000000000000 74.922 > 4 84 As 0.94316039929337 0.81752245377251 0.25000000000000 74.922 > 4 85 As 0.27649373262670 0.31752245377251 0.50000000000000 74.922 > 4 86 As 0.60982706596003 0.31752245377251 0.50000000000000 74.922 > 4 87 As 0.94316039929337 0.31752245377251 0.50000000000000 74.922 > 4 88 As 0.27649373262670 0.81752245377251 0.50000000000000 74.922 > 4 89 As 0.60982706596003 0.81752245377251 0.50000000000000 74.922 > 4 90 As 0.94316039929337 0.81752245377251 0.50000000000000 74.922 > 4 91 As 0.27649373262670 0.31752245377251 0.75000000000000 74.922 > 4 92 As 0.60982706596003 0.31752245377251 0.75000000000000 74.922 > 4 93 As 0.94316039929337 0.31752245377251 0.75000000000000 74.922 > 4 94 As 0.27649373262670 0.81752245377251 0.75000000000000 74.922 > 4 95 As 0.60982706596003 0.81752245377251 0.75000000000000 74.922 > 4 96 As 0.94316039929337 0.81752245377251 0.75000000000000 74.922 > 4 *97 Ru 0.16666666666667 0.25000000000000 0.12500000000000 101.070 > 5 98 Ru 0.50000000000000 0.25000000000000 0.12500000000000 101.070 > 5 99 Ru 0.83333333333333 0.25000000000000 0.12500000000000 101.070 > 5 100 Ru 0.16666666666667 0.75000000000000 0.12500000000000 101.070 > 5 101 Ru 0.50000000000000 0.75000000000000 0.12500000000000 101.070 > 5 102 Ru 0.83333333333333 0.75000000000000 0.12500000000000 101.070 > 5 103 Ru 0.16666666666667 0.25000000000000 0.37500000000000 101.070 > 5 104 Ru 0.50000000000000 0.25000000000000 0.37500000000000 101.070 > 5 105 Ru 0.83333333333333 0.25000000000000 0.37500000000000 101.070 > 5 106 Ru 0.16666666666667 0.75000000000000 0.37500000000000 101.070 > 5 107 Ru 0.50000000000000 0.75000000000000 0.37500000000000 101.070 > 5 108 Ru 0.83333333333333 0.75000000000000 0.37500000000000 101.070 > 5 109 Ru 0.16666666666667 0.25000000000000 0.62500000000000 101.070 > 5 110 Ru 0.50000000000000 0.25000000000000 0.62500000000000 101.070 > 5 111 Ru 0.83333333333333 0.25000000000000 0.62500000000000 101.070 > 5 112 Ru 0.16666666666667 0.75000000000000 0.62500000000000 101.070 > 5 113 Ru 0.50000000000000 0.75000000000000 0.62500000000000 101.070 > 5 114 Ru 0.83333333333333 0.75000000000000 0.62500000000000 101.070 > 5 115 Ru 0.16666666666667 0.25000000000000 0.87500000000000 101.070 > 5 116 Ru 0.50000000000000 0.25000000000000 0.87500000000000 101.070 > 5 117 Ru 0.83333333333333 0.25000000000000 0.87500000000000 101.070 > 5 118 Ru 0.16666666666667 0.75000000000000 0.87500000000000 101.070 > 5 119 Ru 0.50000000000000 0.75000000000000 0.87500000000000 101.070 > 5 120 Ru 0.83333333333333 0.75000000000000 0.87500000000000 101.070 > 5 121 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 6 122 Ru 0.33333333333333 0.00000000000000 0.00000000000000 101.070 > 6 123 Ru 0.66666666666667 0.00000000000000 0.00000000000000 101.070 > 6 124 Ru 0.00000000000000 0.50000000000000 0.00000000000000 101.070 > 6 125 Ru 0.33333333333333 0.50000000000000 0.00000000000000 101.070 > 6 126 Ru 0.66666666666667 0.50000000000000 0.00000000000000 101.070 > 6 127 Ru 0.00000000000000 0.00000000000000 0.25000000000000 101.070 > 6 128 Ru 0.33333333333333 0.00000000000000 0.25000000000000 101.070 > 6 129 Ru 0.66666666666667 0.00000000000000 0.25000000000000 101.070 > 6 130 Ru 0.00000000000000 0.50000000000000 0.25000000000000 101.070 > 6 131 Ru 0.33333333333333 0.50000000000000 0.25000000000000 101.070 > 6 132 Ru 0.66666666666667 0.50000000000000 0.25000000000000 101.070 > 6 133 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 6 134 Ru 0.33333333333333 0.00000000000000 0.50000000000000 101.070 > 6 135 Ru 0.66666666666667 0.00000000000000 0.50000000000000 101.070 > 6 136 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 6 137 Ru 0.33333333333333 0.50000000000000 0.50000000000000 101.070 > 6 138 Ru 0.66666666666667 0.50000000000000 0.50000000000000 101.070 > 6 139 Ru 0.00000000000000 0.00000000000000 0.75000000000000 101.070 > 6 140 Ru 0.33333333333333 0.00000000000000 0.75000000000000 101.070 > 6 141 Ru 0.66666666666667 0.00000000000000 0.75000000000000 101.070 > 6 142 Ru 0.00000000000000 0.50000000000000 0.75000000000000 101.070 > 6 143 Ru 0.33333333333333 0.50000000000000 0.75000000000000 101.070 > 6 144 Ru 0.66666666666667 0.50000000000000 0.75000000000000 101.070 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3942398 0.0000000 0.0000000 0.0000000 27.3628823 0.0000000 0.0000000 0.0000000 18.1918093 -------------------------- Born effective charges -------------------------- 1 As 3.2336729 -0.2155984 0.0000000 0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 2 As 3.2336729 -0.2155984 0.0000000 0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 3 As 3.2336729 0.2155984 0.0000000 -0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 4 As 3.2336729 0.2155984 0.0000000 -0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 5 Ru -6.4673458 -0.3333517 0.0000000 -1.0292812 -5.9786793 0.0000000 0.0000000 0.0000000 -7.0176931 6 Ru -6.4673458 0.3333517 0.0000000 1.0292812 -5.9786793 0.0000000 0.0000000 0.0000000 -7.0176931 ---------------------------------------------------------------------------- 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: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 568 Number of blocks in projector: 568 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (568, 558), data: False |-- (80, 80), data: True |-- (80, 80), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (138, 134), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.619 Solver_block: 160 / 160 - Time: 0.433 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.101 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 568 Number of blocks in projector: 568 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (568, 558), data: False |-- (80, 80), data: True |-- (80, 80), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (138, 134), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:38:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:38:45]------------------------- 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): [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.423133210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.161146650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.960787240000001 Atomic positions (fractional): 1 As 0.32948119788010 0.86495509245498 0.50000000000000 74.922 2 As 0.67051880211989 0.13504490754502 0.50000000000000 74.922 3 As 0.17051880211990 0.36495509245497 0.00000000000000 74.922 4 As 0.82948119788010 0.63504490754502 0.00000000000000 74.922 5 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 6 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.269399629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.322293300000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.843148960000004 Atomic positions (fractional): 1 As 0.10982706596003 0.43247754622749 0.12500000000000 74.922 > 1 2 As 0.44316039929337 0.43247754622749 0.12500000000000 74.922 > 1 3 As 0.77649373262670 0.43247754622749 0.12500000000000 74.922 > 1 4 As 0.10982706596003 0.93247754622749 0.12500000000000 74.922 > 1 5 As 0.44316039929337 0.93247754622749 0.12500000000000 74.922 > 1 6 As 0.77649373262670 0.93247754622749 0.12500000000000 74.922 > 1 7 As 0.10982706596003 0.43247754622749 0.37500000000000 74.922 > 1 8 As 0.44316039929337 0.43247754622749 0.37500000000000 74.922 > 1 9 As 0.77649373262670 0.43247754622749 0.37500000000000 74.922 > 1 10 As 0.10982706596003 0.93247754622749 0.37500000000000 74.922 > 1 11 As 0.44316039929337 0.93247754622749 0.37500000000000 74.922 > 1 12 As 0.77649373262670 0.93247754622749 0.37500000000000 74.922 > 1 13 As 0.10982706596003 0.43247754622749 0.62500000000000 74.922 > 1 14 As 0.44316039929337 0.43247754622749 0.62500000000000 74.922 > 1 15 As 0.77649373262670 0.43247754622749 0.62500000000000 74.922 > 1 16 As 0.10982706596003 0.93247754622749 0.62500000000000 74.922 > 1 17 As 0.44316039929337 0.93247754622749 0.62500000000000 74.922 > 1 18 As 0.77649373262670 0.93247754622749 0.62500000000000 74.922 > 1 19 As 0.10982706596003 0.43247754622749 0.87500000000000 74.922 > 1 20 As 0.44316039929337 0.43247754622749 0.87500000000000 74.922 > 1 21 As 0.77649373262670 0.43247754622749 0.87500000000000 74.922 > 1 22 As 0.10982706596003 0.93247754622749 0.87500000000000 74.922 > 1 23 As 0.44316039929337 0.93247754622749 0.87500000000000 74.922 > 1 24 As 0.77649373262670 0.93247754622749 0.87500000000000 74.922 > 1 25 As 0.22350626737330 0.06752245377251 0.12500000000000 74.922 > 25 26 As 0.55683960070663 0.06752245377251 0.12500000000000 74.922 > 25 27 As 0.89017293403996 0.06752245377251 0.12500000000000 74.922 > 25 28 As 0.22350626737330 0.56752245377251 0.12500000000000 74.922 > 25 29 As 0.55683960070663 0.56752245377251 0.12500000000000 74.922 > 25 30 As 0.89017293403996 0.56752245377251 0.12500000000000 74.922 > 25 31 As 0.22350626737330 0.06752245377251 0.37500000000000 74.922 > 25 32 As 0.55683960070663 0.06752245377251 0.37500000000000 74.922 > 25 33 As 0.89017293403996 0.06752245377251 0.37500000000000 74.922 > 25 34 As 0.22350626737330 0.56752245377251 0.37500000000000 74.922 > 25 35 As 0.55683960070663 0.56752245377251 0.37500000000000 74.922 > 25 36 As 0.89017293403996 0.56752245377251 0.37500000000000 74.922 > 25 37 As 0.22350626737330 0.06752245377251 0.62500000000000 74.922 > 25 38 As 0.55683960070663 0.06752245377251 0.62500000000000 74.922 > 25 39 As 0.89017293403996 0.06752245377251 0.62500000000000 74.922 > 25 40 As 0.22350626737330 0.56752245377251 0.62500000000000 74.922 > 25 41 As 0.55683960070663 0.56752245377251 0.62500000000000 74.922 > 25 42 As 0.89017293403996 0.56752245377251 0.62500000000000 74.922 > 25 43 As 0.22350626737330 0.06752245377251 0.87500000000000 74.922 > 25 44 As 0.55683960070663 0.06752245377251 0.87500000000000 74.922 > 25 45 As 0.89017293403996 0.06752245377251 0.87500000000000 74.922 > 25 46 As 0.22350626737330 0.56752245377251 0.87500000000000 74.922 > 25 47 As 0.55683960070663 0.56752245377251 0.87500000000000 74.922 > 25 48 As 0.89017293403996 0.56752245377251 0.87500000000000 74.922 > 25 49 As 0.05683960070663 0.18247754622749 0.00000000000000 74.922 > 49 50 As 0.39017293403997 0.18247754622749 0.00000000000000 74.922 > 49 51 As 0.72350626737330 0.18247754622749 0.00000000000000 74.922 > 49 52 As 0.05683960070663 0.68247754622749 0.00000000000000 74.922 > 49 53 As 0.39017293403997 0.68247754622749 0.00000000000000 74.922 > 49 54 As 0.72350626737330 0.68247754622749 0.00000000000000 74.922 > 49 55 As 0.05683960070663 0.18247754622749 0.25000000000000 74.922 > 49 56 As 0.39017293403997 0.18247754622749 0.25000000000000 74.922 > 49 57 As 0.72350626737330 0.18247754622749 0.25000000000000 74.922 > 49 58 As 0.05683960070663 0.68247754622749 0.25000000000000 74.922 > 49 59 As 0.39017293403997 0.68247754622749 0.25000000000000 74.922 > 49 60 As 0.72350626737330 0.68247754622749 0.25000000000000 74.922 > 49 61 As 0.05683960070663 0.18247754622749 0.50000000000000 74.922 > 49 62 As 0.39017293403997 0.18247754622749 0.50000000000000 74.922 > 49 63 As 0.72350626737330 0.18247754622749 0.50000000000000 74.922 > 49 64 As 0.05683960070663 0.68247754622749 0.50000000000000 74.922 > 49 65 As 0.39017293403997 0.68247754622749 0.50000000000000 74.922 > 49 66 As 0.72350626737330 0.68247754622749 0.50000000000000 74.922 > 49 67 As 0.05683960070663 0.18247754622749 0.75000000000000 74.922 > 49 68 As 0.39017293403997 0.18247754622749 0.75000000000000 74.922 > 49 69 As 0.72350626737330 0.18247754622749 0.75000000000000 74.922 > 49 70 As 0.05683960070663 0.68247754622749 0.75000000000000 74.922 > 49 71 As 0.39017293403997 0.68247754622749 0.75000000000000 74.922 > 49 72 As 0.72350626737330 0.68247754622749 0.75000000000000 74.922 > 49 73 As 0.27649373262670 0.31752245377251 0.00000000000000 74.922 > 73 74 As 0.60982706596003 0.31752245377251 0.00000000000000 74.922 > 73 75 As 0.94316039929337 0.31752245377251 0.00000000000000 74.922 > 73 76 As 0.27649373262670 0.81752245377251 0.00000000000000 74.922 > 73 77 As 0.60982706596003 0.81752245377251 0.00000000000000 74.922 > 73 78 As 0.94316039929337 0.81752245377251 0.00000000000000 74.922 > 73 79 As 0.27649373262670 0.31752245377251 0.25000000000000 74.922 > 73 80 As 0.60982706596003 0.31752245377251 0.25000000000000 74.922 > 73 81 As 0.94316039929337 0.31752245377251 0.25000000000000 74.922 > 73 82 As 0.27649373262670 0.81752245377251 0.25000000000000 74.922 > 73 83 As 0.60982706596003 0.81752245377251 0.25000000000000 74.922 > 73 84 As 0.94316039929337 0.81752245377251 0.25000000000000 74.922 > 73 85 As 0.27649373262670 0.31752245377251 0.50000000000000 74.922 > 73 86 As 0.60982706596003 0.31752245377251 0.50000000000000 74.922 > 73 87 As 0.94316039929337 0.31752245377251 0.50000000000000 74.922 > 73 88 As 0.27649373262670 0.81752245377251 0.50000000000000 74.922 > 73 89 As 0.60982706596003 0.81752245377251 0.50000000000000 74.922 > 73 90 As 0.94316039929337 0.81752245377251 0.50000000000000 74.922 > 73 91 As 0.27649373262670 0.31752245377251 0.75000000000000 74.922 > 73 92 As 0.60982706596003 0.31752245377251 0.75000000000000 74.922 > 73 93 As 0.94316039929337 0.31752245377251 0.75000000000000 74.922 > 73 94 As 0.27649373262670 0.81752245377251 0.75000000000000 74.922 > 73 95 As 0.60982706596003 0.81752245377251 0.75000000000000 74.922 > 73 96 As 0.94316039929337 0.81752245377251 0.75000000000000 74.922 > 73 97 Ru 0.16666666666667 0.25000000000000 0.12500000000000 101.070 > 97 98 Ru 0.50000000000000 0.25000000000000 0.12500000000000 101.070 > 97 99 Ru 0.83333333333333 0.25000000000000 0.12500000000000 101.070 > 97 100 Ru 0.16666666666667 0.75000000000000 0.12500000000000 101.070 > 97 101 Ru 0.50000000000000 0.75000000000000 0.12500000000000 101.070 > 97 102 Ru 0.83333333333333 0.75000000000000 0.12500000000000 101.070 > 97 103 Ru 0.16666666666667 0.25000000000000 0.37500000000000 101.070 > 97 104 Ru 0.50000000000000 0.25000000000000 0.37500000000000 101.070 > 97 105 Ru 0.83333333333333 0.25000000000000 0.37500000000000 101.070 > 97 106 Ru 0.16666666666667 0.75000000000000 0.37500000000000 101.070 > 97 107 Ru 0.50000000000000 0.75000000000000 0.37500000000000 101.070 > 97 108 Ru 0.83333333333333 0.75000000000000 0.37500000000000 101.070 > 97 109 Ru 0.16666666666667 0.25000000000000 0.62500000000000 101.070 > 97 110 Ru 0.50000000000000 0.25000000000000 0.62500000000000 101.070 > 97 111 Ru 0.83333333333333 0.25000000000000 0.62500000000000 101.070 > 97 112 Ru 0.16666666666667 0.75000000000000 0.62500000000000 101.070 > 97 113 Ru 0.50000000000000 0.75000000000000 0.62500000000000 101.070 > 97 114 Ru 0.83333333333333 0.75000000000000 0.62500000000000 101.070 > 97 115 Ru 0.16666666666667 0.25000000000000 0.87500000000000 101.070 > 97 116 Ru 0.50000000000000 0.25000000000000 0.87500000000000 101.070 > 97 117 Ru 0.83333333333333 0.25000000000000 0.87500000000000 101.070 > 97 118 Ru 0.16666666666667 0.75000000000000 0.87500000000000 101.070 > 97 119 Ru 0.50000000000000 0.75000000000000 0.87500000000000 101.070 > 97 120 Ru 0.83333333333333 0.75000000000000 0.87500000000000 101.070 > 97 121 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 121 122 Ru 0.33333333333333 0.00000000000000 0.00000000000000 101.070 > 121 123 Ru 0.66666666666667 0.00000000000000 0.00000000000000 101.070 > 121 124 Ru 0.00000000000000 0.50000000000000 0.00000000000000 101.070 > 121 125 Ru 0.33333333333333 0.50000000000000 0.00000000000000 101.070 > 121 126 Ru 0.66666666666667 0.50000000000000 0.00000000000000 101.070 > 121 127 Ru 0.00000000000000 0.00000000000000 0.25000000000000 101.070 > 121 128 Ru 0.33333333333333 0.00000000000000 0.25000000000000 101.070 > 121 129 Ru 0.66666666666667 0.00000000000000 0.25000000000000 101.070 > 121 130 Ru 0.00000000000000 0.50000000000000 0.25000000000000 101.070 > 121 131 Ru 0.33333333333333 0.50000000000000 0.25000000000000 101.070 > 121 132 Ru 0.66666666666667 0.50000000000000 0.25000000000000 101.070 > 121 133 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 121 134 Ru 0.33333333333333 0.00000000000000 0.50000000000000 101.070 > 121 135 Ru 0.66666666666667 0.00000000000000 0.50000000000000 101.070 > 121 136 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 121 137 Ru 0.33333333333333 0.50000000000000 0.50000000000000 101.070 > 121 138 Ru 0.66666666666667 0.50000000000000 0.50000000000000 101.070 > 121 139 Ru 0.00000000000000 0.00000000000000 0.75000000000000 101.070 > 121 140 Ru 0.33333333333333 0.00000000000000 0.75000000000000 101.070 > 121 141 Ru 0.66666666666667 0.00000000000000 0.75000000000000 101.070 > 121 142 Ru 0.00000000000000 0.50000000000000 0.75000000000000 101.070 > 121 143 Ru 0.33333333333333 0.50000000000000 0.75000000000000 101.070 > 121 144 Ru 0.66666666666667 0.50000000000000 0.75000000000000 101.070 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3942398 0.0000000 0.0000000 0.0000000 27.3628823 0.0000000 0.0000000 0.0000000 18.1918093 -------------------------- Born effective charges -------------------------- 1 As 3.2336729 -0.2155984 0.0000000 0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 2 As 3.2336729 -0.2155984 0.0000000 0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 3 As 3.2336729 0.2155984 0.0000000 -0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 4 As 3.2336729 0.2155984 0.0000000 -0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 5 Ru -6.4673458 -0.3333517 0.0000000 -1.0292812 -5.9786793 0.0000000 0.0000000 0.0000000 -7.0176931 6 Ru -6.4673458 0.3333517 0.0000000 1.0292812 -5.9786793 0.0000000 0.0000000 0.0000000 -7.0176931 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: -0.00000002 (zyz) -0.00000002 (zyz) -0.00000002 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (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 2026-01-07 18:38:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:38:55]------------------------- 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): [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.423133210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.161146650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.960787240000001 Atomic positions (fractional): 1 As 0.32948119788010 0.86495509245498 0.50000000000000 74.922 2 As 0.67051880211989 0.13504490754502 0.50000000000000 74.922 3 As 0.17051880211990 0.36495509245497 0.00000000000000 74.922 4 As 0.82948119788010 0.63504490754502 0.00000000000000 74.922 5 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 6 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.269399629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.322293300000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.843148960000004 Atomic positions (fractional): 1 As 0.10982706596003 0.43247754622749 0.12500000000000 74.922 > 1 2 As 0.44316039929337 0.43247754622749 0.12500000000000 74.922 > 1 3 As 0.77649373262670 0.43247754622749 0.12500000000000 74.922 > 1 4 As 0.10982706596003 0.93247754622749 0.12500000000000 74.922 > 1 5 As 0.44316039929337 0.93247754622749 0.12500000000000 74.922 > 1 6 As 0.77649373262670 0.93247754622749 0.12500000000000 74.922 > 1 7 As 0.10982706596003 0.43247754622749 0.37500000000000 74.922 > 1 8 As 0.44316039929337 0.43247754622749 0.37500000000000 74.922 > 1 9 As 0.77649373262670 0.43247754622749 0.37500000000000 74.922 > 1 10 As 0.10982706596003 0.93247754622749 0.37500000000000 74.922 > 1 11 As 0.44316039929337 0.93247754622749 0.37500000000000 74.922 > 1 12 As 0.77649373262670 0.93247754622749 0.37500000000000 74.922 > 1 13 As 0.10982706596003 0.43247754622749 0.62500000000000 74.922 > 1 14 As 0.44316039929337 0.43247754622749 0.62500000000000 74.922 > 1 15 As 0.77649373262670 0.43247754622749 0.62500000000000 74.922 > 1 16 As 0.10982706596003 0.93247754622749 0.62500000000000 74.922 > 1 17 As 0.44316039929337 0.93247754622749 0.62500000000000 74.922 > 1 18 As 0.77649373262670 0.93247754622749 0.62500000000000 74.922 > 1 19 As 0.10982706596003 0.43247754622749 0.87500000000000 74.922 > 1 20 As 0.44316039929337 0.43247754622749 0.87500000000000 74.922 > 1 21 As 0.77649373262670 0.43247754622749 0.87500000000000 74.922 > 1 22 As 0.10982706596003 0.93247754622749 0.87500000000000 74.922 > 1 23 As 0.44316039929337 0.93247754622749 0.87500000000000 74.922 > 1 24 As 0.77649373262670 0.93247754622749 0.87500000000000 74.922 > 1 25 As 0.22350626737330 0.06752245377251 0.12500000000000 74.922 > 25 26 As 0.55683960070663 0.06752245377251 0.12500000000000 74.922 > 25 27 As 0.89017293403996 0.06752245377251 0.12500000000000 74.922 > 25 28 As 0.22350626737330 0.56752245377251 0.12500000000000 74.922 > 25 29 As 0.55683960070663 0.56752245377251 0.12500000000000 74.922 > 25 30 As 0.89017293403996 0.56752245377251 0.12500000000000 74.922 > 25 31 As 0.22350626737330 0.06752245377251 0.37500000000000 74.922 > 25 32 As 0.55683960070663 0.06752245377251 0.37500000000000 74.922 > 25 33 As 0.89017293403996 0.06752245377251 0.37500000000000 74.922 > 25 34 As 0.22350626737330 0.56752245377251 0.37500000000000 74.922 > 25 35 As 0.55683960070663 0.56752245377251 0.37500000000000 74.922 > 25 36 As 0.89017293403996 0.56752245377251 0.37500000000000 74.922 > 25 37 As 0.22350626737330 0.06752245377251 0.62500000000000 74.922 > 25 38 As 0.55683960070663 0.06752245377251 0.62500000000000 74.922 > 25 39 As 0.89017293403996 0.06752245377251 0.62500000000000 74.922 > 25 40 As 0.22350626737330 0.56752245377251 0.62500000000000 74.922 > 25 41 As 0.55683960070663 0.56752245377251 0.62500000000000 74.922 > 25 42 As 0.89017293403996 0.56752245377251 0.62500000000000 74.922 > 25 43 As 0.22350626737330 0.06752245377251 0.87500000000000 74.922 > 25 44 As 0.55683960070663 0.06752245377251 0.87500000000000 74.922 > 25 45 As 0.89017293403996 0.06752245377251 0.87500000000000 74.922 > 25 46 As 0.22350626737330 0.56752245377251 0.87500000000000 74.922 > 25 47 As 0.55683960070663 0.56752245377251 0.87500000000000 74.922 > 25 48 As 0.89017293403996 0.56752245377251 0.87500000000000 74.922 > 25 49 As 0.05683960070663 0.18247754622749 0.00000000000000 74.922 > 49 50 As 0.39017293403997 0.18247754622749 0.00000000000000 74.922 > 49 51 As 0.72350626737330 0.18247754622749 0.00000000000000 74.922 > 49 52 As 0.05683960070663 0.68247754622749 0.00000000000000 74.922 > 49 53 As 0.39017293403997 0.68247754622749 0.00000000000000 74.922 > 49 54 As 0.72350626737330 0.68247754622749 0.00000000000000 74.922 > 49 55 As 0.05683960070663 0.18247754622749 0.25000000000000 74.922 > 49 56 As 0.39017293403997 0.18247754622749 0.25000000000000 74.922 > 49 57 As 0.72350626737330 0.18247754622749 0.25000000000000 74.922 > 49 58 As 0.05683960070663 0.68247754622749 0.25000000000000 74.922 > 49 59 As 0.39017293403997 0.68247754622749 0.25000000000000 74.922 > 49 60 As 0.72350626737330 0.68247754622749 0.25000000000000 74.922 > 49 61 As 0.05683960070663 0.18247754622749 0.50000000000000 74.922 > 49 62 As 0.39017293403997 0.18247754622749 0.50000000000000 74.922 > 49 63 As 0.72350626737330 0.18247754622749 0.50000000000000 74.922 > 49 64 As 0.05683960070663 0.68247754622749 0.50000000000000 74.922 > 49 65 As 0.39017293403997 0.68247754622749 0.50000000000000 74.922 > 49 66 As 0.72350626737330 0.68247754622749 0.50000000000000 74.922 > 49 67 As 0.05683960070663 0.18247754622749 0.75000000000000 74.922 > 49 68 As 0.39017293403997 0.18247754622749 0.75000000000000 74.922 > 49 69 As 0.72350626737330 0.18247754622749 0.75000000000000 74.922 > 49 70 As 0.05683960070663 0.68247754622749 0.75000000000000 74.922 > 49 71 As 0.39017293403997 0.68247754622749 0.75000000000000 74.922 > 49 72 As 0.72350626737330 0.68247754622749 0.75000000000000 74.922 > 49 73 As 0.27649373262670 0.31752245377251 0.00000000000000 74.922 > 73 74 As 0.60982706596003 0.31752245377251 0.00000000000000 74.922 > 73 75 As 0.94316039929337 0.31752245377251 0.00000000000000 74.922 > 73 76 As 0.27649373262670 0.81752245377251 0.00000000000000 74.922 > 73 77 As 0.60982706596003 0.81752245377251 0.00000000000000 74.922 > 73 78 As 0.94316039929337 0.81752245377251 0.00000000000000 74.922 > 73 79 As 0.27649373262670 0.31752245377251 0.25000000000000 74.922 > 73 80 As 0.60982706596003 0.31752245377251 0.25000000000000 74.922 > 73 81 As 0.94316039929337 0.31752245377251 0.25000000000000 74.922 > 73 82 As 0.27649373262670 0.81752245377251 0.25000000000000 74.922 > 73 83 As 0.60982706596003 0.81752245377251 0.25000000000000 74.922 > 73 84 As 0.94316039929337 0.81752245377251 0.25000000000000 74.922 > 73 85 As 0.27649373262670 0.31752245377251 0.50000000000000 74.922 > 73 86 As 0.60982706596003 0.31752245377251 0.50000000000000 74.922 > 73 87 As 0.94316039929337 0.31752245377251 0.50000000000000 74.922 > 73 88 As 0.27649373262670 0.81752245377251 0.50000000000000 74.922 > 73 89 As 0.60982706596003 0.81752245377251 0.50000000000000 74.922 > 73 90 As 0.94316039929337 0.81752245377251 0.50000000000000 74.922 > 73 91 As 0.27649373262670 0.31752245377251 0.75000000000000 74.922 > 73 92 As 0.60982706596003 0.31752245377251 0.75000000000000 74.922 > 73 93 As 0.94316039929337 0.31752245377251 0.75000000000000 74.922 > 73 94 As 0.27649373262670 0.81752245377251 0.75000000000000 74.922 > 73 95 As 0.60982706596003 0.81752245377251 0.75000000000000 74.922 > 73 96 As 0.94316039929337 0.81752245377251 0.75000000000000 74.922 > 73 97 Ru 0.16666666666667 0.25000000000000 0.12500000000000 101.070 > 97 98 Ru 0.50000000000000 0.25000000000000 0.12500000000000 101.070 > 97 99 Ru 0.83333333333333 0.25000000000000 0.12500000000000 101.070 > 97 100 Ru 0.16666666666667 0.75000000000000 0.12500000000000 101.070 > 97 101 Ru 0.50000000000000 0.75000000000000 0.12500000000000 101.070 > 97 102 Ru 0.83333333333333 0.75000000000000 0.12500000000000 101.070 > 97 103 Ru 0.16666666666667 0.25000000000000 0.37500000000000 101.070 > 97 104 Ru 0.50000000000000 0.25000000000000 0.37500000000000 101.070 > 97 105 Ru 0.83333333333333 0.25000000000000 0.37500000000000 101.070 > 97 106 Ru 0.16666666666667 0.75000000000000 0.37500000000000 101.070 > 97 107 Ru 0.50000000000000 0.75000000000000 0.37500000000000 101.070 > 97 108 Ru 0.83333333333333 0.75000000000000 0.37500000000000 101.070 > 97 109 Ru 0.16666666666667 0.25000000000000 0.62500000000000 101.070 > 97 110 Ru 0.50000000000000 0.25000000000000 0.62500000000000 101.070 > 97 111 Ru 0.83333333333333 0.25000000000000 0.62500000000000 101.070 > 97 112 Ru 0.16666666666667 0.75000000000000 0.62500000000000 101.070 > 97 113 Ru 0.50000000000000 0.75000000000000 0.62500000000000 101.070 > 97 114 Ru 0.83333333333333 0.75000000000000 0.62500000000000 101.070 > 97 115 Ru 0.16666666666667 0.25000000000000 0.87500000000000 101.070 > 97 116 Ru 0.50000000000000 0.25000000000000 0.87500000000000 101.070 > 97 117 Ru 0.83333333333333 0.25000000000000 0.87500000000000 101.070 > 97 118 Ru 0.16666666666667 0.75000000000000 0.87500000000000 101.070 > 97 119 Ru 0.50000000000000 0.75000000000000 0.87500000000000 101.070 > 97 120 Ru 0.83333333333333 0.75000000000000 0.87500000000000 101.070 > 97 121 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 121 122 Ru 0.33333333333333 0.00000000000000 0.00000000000000 101.070 > 121 123 Ru 0.66666666666667 0.00000000000000 0.00000000000000 101.070 > 121 124 Ru 0.00000000000000 0.50000000000000 0.00000000000000 101.070 > 121 125 Ru 0.33333333333333 0.50000000000000 0.00000000000000 101.070 > 121 126 Ru 0.66666666666667 0.50000000000000 0.00000000000000 101.070 > 121 127 Ru 0.00000000000000 0.00000000000000 0.25000000000000 101.070 > 121 128 Ru 0.33333333333333 0.00000000000000 0.25000000000000 101.070 > 121 129 Ru 0.66666666666667 0.00000000000000 0.25000000000000 101.070 > 121 130 Ru 0.00000000000000 0.50000000000000 0.25000000000000 101.070 > 121 131 Ru 0.33333333333333 0.50000000000000 0.25000000000000 101.070 > 121 132 Ru 0.66666666666667 0.50000000000000 0.25000000000000 101.070 > 121 133 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 121 134 Ru 0.33333333333333 0.00000000000000 0.50000000000000 101.070 > 121 135 Ru 0.66666666666667 0.00000000000000 0.50000000000000 101.070 > 121 136 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 121 137 Ru 0.33333333333333 0.50000000000000 0.50000000000000 101.070 > 121 138 Ru 0.66666666666667 0.50000000000000 0.50000000000000 101.070 > 121 139 Ru 0.00000000000000 0.00000000000000 0.75000000000000 101.070 > 121 140 Ru 0.33333333333333 0.00000000000000 0.75000000000000 101.070 > 121 141 Ru 0.66666666666667 0.00000000000000 0.75000000000000 101.070 > 121 142 Ru 0.00000000000000 0.50000000000000 0.75000000000000 101.070 > 121 143 Ru 0.33333333333333 0.50000000000000 0.75000000000000 101.070 > 121 144 Ru 0.66666666666667 0.50000000000000 0.75000000000000 101.070 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.3942398 0.0000000 0.0000000 0.0000000 27.3628823 0.0000000 0.0000000 0.0000000 18.1918093 -------------------------- Born effective charges -------------------------- 1 As 3.2336729 -0.2155984 0.0000000 0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 2 As 3.2336729 -0.2155984 0.0000000 0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 3 As 3.2336729 0.2155984 0.0000000 -0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 4 As 3.2336729 0.2155984 0.0000000 -0.0737266 2.9893396 0.0000000 0.0000000 0.0000000 3.5088465 5 Ru -6.4673458 -0.3333517 0.0000000 -1.0292812 -5.9786793 0.0000000 0.0000000 0.0000000 -7.0176931 6 Ru -6.4673458 0.3333517 0.0000000 1.0292812 -5.9786793 0.0000000 0.0000000 0.0000000 -7.0176931 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zyz) -0.00000002 (zyz) -0.00000002 (zzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 8 17 ] 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: 0.90, Number of G-points: 303, Lambda: 0.45 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/225) ======================= 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 4.07e-04 4.07e-04 Number of triplets: 225 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 3.873 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.689 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.172 ( 0.000 0.000 0.000) 0.000 8.692 ( 0.000 0.000 0.000) 0.000 9.191 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/225) ======================= q-point: ( 0.11 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 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 40.221 0.000 0.000) 40.221 0.855 ( 41.078 0.000 0.000) 41.078 1.261 ( 60.539 0.000 0.000) 60.539 3.873 ( -0.213 0.000 0.000) 0.213 4.379 ( 0.052 0.000 0.000) 0.052 4.490 ( 4.651 0.000 0.000) 4.651 4.599 ( -4.057 0.000 0.000) 4.057 5.063 ( -11.679 0.000 0.000) 11.679 5.709 ( 1.847 0.000 0.000) 1.847 6.119 ( -0.929 0.000 0.000) 0.929 6.634 ( -3.425 0.000 0.000) 3.425 6.757 ( -15.782 0.000 0.000) 15.782 7.538 ( 6.766 0.000 0.000) 6.766 7.806 ( 10.010 0.000 0.000) 10.010 8.137 ( -2.683 0.000 0.000) 2.683 8.679 ( -1.556 0.000 0.000) 1.556 9.211 ( 1.939 0.000 0.000) 1.939 9.541 ( -0.414 0.000 0.000) 0.414 ======================= Grid point 2 (3/225) ======================= q-point: ( 0.22 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 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 36.978 0.000 0.000) 36.978 1.672 ( 38.425 0.000 0.000) 38.425 2.458 ( 55.670 0.000 0.000) 55.670 3.846 ( -3.103 0.000 0.000) 3.103 4.380 ( -0.032 0.000 0.000) 0.032 4.494 ( -5.567 0.000 0.000) 5.567 4.623 ( 8.156 0.000 0.000) 8.156 4.744 ( -18.398 0.000 0.000) 18.398 5.761 ( 3.066 0.000 0.000) 3.066 6.091 ( -1.855 0.000 0.000) 1.855 6.375 ( -20.415 0.000 0.000) 20.415 6.486 ( -11.914 0.000 0.000) 11.914 7.709 ( 9.269 0.000 0.000) 9.269 8.023 ( 10.317 0.000 0.000) 10.317 8.101 ( -0.193 0.000 0.000) 0.193 8.620 ( -4.207 0.000 0.000) 4.207 9.265 ( 3.157 0.000 0.000) 3.157 9.526 ( -1.126 0.000 0.000) 1.126 ======================= Grid point 3 (4/225) ======================= q-point: ( 0.33 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 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 32.106 0.000 0.000) 32.106 2.421 ( 34.603 0.000 0.000) 34.603 3.485 ( 40.332 0.000 0.000) 40.332 3.713 ( -10.583 0.000 0.000) 10.583 4.372 ( -13.823 0.000 0.000) 13.823 4.377 ( -0.254 0.000 0.000) 0.254 4.400 ( -3.086 0.000 0.000) 3.086 4.815 ( 10.301 0.000 0.000) 10.301 5.830 ( 3.649 0.000 0.000) 3.649 5.951 ( -20.329 0.000 0.000) 20.329 6.044 ( -2.720 0.000 0.000) 2.720 6.130 ( -22.529 0.000 0.000) 22.529 7.899 ( 8.999 0.000 0.000) 8.999 8.130 ( 2.337 0.000 0.000) 2.337 8.209 ( 7.550 0.000 0.000) 7.550 8.516 ( -5.579 0.000 0.000) 5.579 9.331 ( 3.144 0.000 0.000) 3.144 9.494 ( -1.988 0.000 0.000) 1.988 ======================= Grid point 4 (5/225) ======================= q-point: ( 0.44 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 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( 26.109 0.000 0.000) 26.109 3.084 ( 29.901 0.000 0.000) 29.901 3.407 ( -19.075 0.000 0.000) 19.075 3.623 ( -20.674 0.000 0.000) 20.674 4.368 ( -0.392 0.000 0.000) 0.392 4.370 ( -0.358 0.000 0.000) 0.358 4.642 ( 32.400 0.000 0.000) 32.400 5.002 ( 3.819 0.000 0.000) 3.819 5.580 ( -14.119 0.000 0.000) 14.119 5.622 ( -22.395 0.000 0.000) 22.395 5.907 ( 3.737 0.000 0.000) 3.737 5.980 ( -3.396 0.000 0.000) 3.396 8.065 ( 6.771 0.000 0.000) 6.771 8.152 ( -1.228 0.000 0.000) 1.228 8.328 ( 4.271 0.000 0.000) 4.271 8.409 ( -4.407 0.000 0.000) 4.407 9.392 ( 2.790 0.000 0.000) 2.790 9.447 ( -2.541 0.000 0.000) 2.541 ======================= Grid point 9 (6/225) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 28.514 0.000) 28.514 0.882 ( 0.000 42.530 0.000) 42.530 1.380 ( 0.000 66.609 0.000) 66.609 3.731 ( 0.000 -13.068 0.000) 13.068 4.419 ( 0.000 3.187 0.000) 3.187 4.510 ( 0.000 -10.994 0.000) 10.994 4.641 ( 0.000 -0.168 0.000) 0.168 4.996 ( 0.000 1.719 0.000) 1.719 5.720 ( 0.000 2.881 0.000) 2.881 6.118 ( 0.000 -1.024 0.000) 1.024 6.687 ( 0.000 -16.837 0.000) 16.837 6.775 ( 0.000 -10.302 0.000) 10.302 7.536 ( 0.000 6.364 0.000) 6.364 7.859 ( 0.000 14.349 0.000) 14.349 8.163 ( 0.000 0.124 0.000) 0.124 8.182 ( 0.000 2.397 0.000) 2.397 9.192 ( 0.000 0.066 0.000) 0.066 9.471 ( 0.000 -3.705 0.000) 3.705 ======================= Grid point 10 (7/225) ======================= q-point: ( 0.11 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 33.057 15.880 0.000) 36.673 1.132 ( 25.123 28.022 0.000) 37.635 1.902 ( 40.946 48.643 0.000) 63.583 3.742 ( 0.921 -12.057 0.000) 12.093 4.416 ( -0.255 2.979 0.000) 2.990 4.460 ( -0.013 -5.980 0.000) 5.980 4.601 ( -3.800 0.127 0.000) 3.802 4.995 ( -5.470 -2.968 0.000) 6.224 5.735 ( 1.365 2.407 0.000) 2.768 6.108 ( -0.964 -1.059 0.000) 1.431 6.344 ( -16.393 -15.846 0.000) 22.799 6.845 ( -3.142 -4.134 0.000) 5.192 7.595 ( 5.634 5.246 0.000) 7.698 7.905 ( 4.003 8.646 0.000) 9.528 8.144 ( -1.269 1.161 0.000) 1.720 8.469 ( 13.869 -8.520 0.000) 16.277 9.161 ( -1.507 -1.792 0.000) 2.341 9.515 ( 2.161 -3.775 0.000) 4.350 ======================= Grid point 11 (8/225) ======================= q-point: ( 0.22 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 34.677 8.850 0.000) 35.788 1.768 ( 33.954 11.449 0.000) 35.832 2.824 ( 46.256 31.227 0.000) 55.810 3.750 ( -0.820 -9.027 0.000) 9.064 4.406 ( -0.814 2.255 0.000) 2.397 4.500 ( -5.436 0.558 0.000) 5.465 4.511 ( 2.009 -8.895 0.000) 9.119 4.786 ( -11.029 2.370 0.000) 11.281 5.774 ( 2.424 1.309 0.000) 2.755 6.018 ( -16.490 -20.074 0.000) 25.978 6.079 ( -1.905 -1.143 0.000) 2.221 6.686 ( -12.368 5.230 0.000) 13.429 7.745 ( 8.446 3.399 0.000) 9.104 8.000 ( 5.202 -1.311 0.000) 5.365 8.147 ( 1.825 4.423 0.000) 4.784 8.604 ( 0.481 -0.737 0.000) 0.880 9.166 ( 2.155 -6.839 0.000) 7.170 9.527 ( -0.901 -2.139 0.000) 2.321 ======================= Grid point 12 (9/225) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 30.823 5.592 0.000) 31.326 2.460 ( 32.959 4.796 0.000) 33.306 3.671 ( -7.867 -4.184 0.000) 8.910 3.683 ( 31.339 17.212 0.000) 35.754 4.348 ( -9.672 -3.243 0.000) 10.201 4.376 ( -1.999 0.225 0.000) 2.011 4.413 ( -2.429 1.017 0.000) 2.633 4.808 ( 10.214 0.969 0.000) 10.260 5.665 ( -17.313 -17.897 0.000) 24.901 5.831 ( 3.119 0.158 0.000) 3.123 6.031 ( -2.732 -1.204 0.000) 2.986 6.334 ( -21.766 10.070 0.000) 23.983 7.922 ( 8.486 2.141 0.000) 8.752 8.123 ( 6.484 -2.673 0.000) 7.013 8.196 ( 2.246 1.746 0.000) 2.844 8.544 ( -5.190 2.267 0.000) 5.664 9.236 ( 4.147 -7.803 0.000) 8.837 9.486 ( -2.965 -2.331 0.000) 3.772 ======================= Grid point 13 (10/225) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( 24.920 3.209 0.000) 25.126 3.103 ( 29.504 2.272 0.000) 29.591 3.411 ( -17.316 0.326 0.000) 17.319 3.651 ( -22.657 2.535 0.000) 22.798 4.357 ( 0.318 -0.561 0.000) 0.645 4.378 ( -1.424 0.313 0.000) 1.458 4.647 ( 26.040 -1.634 0.000) 26.091 4.993 ( -1.230 -0.932 0.000) 1.543 5.426 ( 3.027 -4.550 0.000) 5.465 5.825 ( -26.361 11.441 0.000) 28.737 5.899 ( 3.427 -0.679 0.000) 3.494 5.969 ( -3.288 -1.103 0.000) 3.468 8.080 ( 6.608 1.445 0.000) 6.764 8.176 ( -2.172 2.056 0.000) 2.991 8.287 ( 6.715 -3.111 0.000) 7.400 8.422 ( -6.370 0.621 0.000) 6.400 9.324 ( 4.382 -6.061 0.000) 7.479 9.412 ( -4.076 -3.920 0.000) 5.655 ======================= Grid point 18 (11/225) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.000 29.248 0.000) 29.248 1.709 ( 0.000 38.587 0.000) 38.587 2.664 ( 0.000 58.282 0.000) 58.282 3.380 ( 0.000 -20.848 0.000) 20.848 4.222 ( 0.000 -15.560 0.000) 15.560 4.485 ( 0.000 3.112 0.000) 3.112 4.634 ( 0.000 -0.540 0.000) 0.540 5.064 ( 0.000 5.248 0.000) 5.248 5.796 ( 0.000 4.283 0.000) 4.283 6.087 ( 0.000 -2.017 0.000) 2.017 6.303 ( 0.000 -19.943 0.000) 19.943 6.448 ( 0.000 -22.005 0.000) 22.005 7.693 ( 0.000 8.624 0.000) 8.624 8.147 ( 0.000 -1.509 0.000) 1.509 8.165 ( 0.000 14.484 0.000) 14.484 8.273 ( 0.000 6.028 0.000) 6.028 9.189 ( 0.000 -0.477 0.000) 0.477 9.368 ( 0.000 -6.128 0.000) 6.128 ======================= Grid point 19 (12/225) ======================= q-point: ( 0.11 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 22.905 23.312 0.000) 32.682 1.800 ( 10.173 34.711 0.000) 36.171 2.941 ( 24.100 49.405 0.000) 54.970 3.417 ( 3.409 -19.357 0.000) 19.655 4.238 ( 1.973 -13.298 0.000) 13.444 4.479 ( -0.641 2.925 0.000) 2.994 4.602 ( -3.143 -0.110 0.000) 3.145 5.011 ( -5.337 4.532 0.000) 7.002 5.799 ( 0.354 3.744 0.000) 3.761 6.007 ( -18.438 -17.725 0.000) 25.576 6.077 ( -1.046 -2.066 0.000) 2.315 6.595 ( 5.660 -19.249 0.000) 20.064 7.731 ( 3.662 7.539 0.000) 8.381 8.055 ( -4.768 3.555 0.000) 5.947 8.235 ( 3.159 8.851 0.000) 9.397 8.421 ( 11.283 2.164 0.000) 11.489 9.133 ( -4.703 -1.353 0.000) 4.894 9.397 ( 1.872 -7.420 0.000) 7.652 ======================= Grid point 20 (13/225) ======================= q-point: ( 0.22 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 29.148 15.577 0.000) 33.049 2.137 ( 21.823 23.450 0.000) 32.034 3.501 ( 4.012 -15.141 0.000) 15.663 3.523 ( 30.070 31.701 0.000) 43.694 4.294 ( 1.676 -9.818 0.000) 9.960 4.456 ( -1.762 2.365 0.000) 2.949 4.514 ( -5.008 0.696 0.000) 5.056 4.873 ( -5.399 7.813 0.000) 9.497 5.640 ( -17.140 -17.371 0.000) 24.403 5.812 ( 0.942 2.362 0.000) 2.543 6.045 ( -1.996 -2.156 0.000) 2.938 6.630 ( -2.891 -10.719 0.000) 11.103 7.833 ( 5.973 4.922 0.000) 7.740 7.997 ( -0.004 0.916 0.000) 0.916 8.281 ( 1.282 8.628 0.000) 8.723 8.615 ( 5.494 2.042 0.000) 5.861 9.036 ( -3.222 -5.885 0.000) 6.709 9.414 ( -0.501 -8.519 0.000) 8.534 ======================= Grid point 21 (14/225) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 27.172 10.159 0.000) 29.009 2.644 ( 26.573 13.314 0.000) 29.722 3.542 ( -1.161 -8.443 0.000) 8.523 4.061 ( 12.630 17.329 0.000) 21.443 4.184 ( -4.484 -13.099 0.000) 13.845 4.390 ( -3.940 1.121 0.000) 4.096 4.433 ( -2.694 0.851 0.000) 2.825 4.963 ( 13.218 15.589 0.000) 20.439 5.316 ( -12.474 -15.729 0.000) 20.075 5.839 ( 1.746 0.677 0.000) 1.872 5.997 ( -2.672 -2.122 0.000) 3.412 6.452 ( -14.515 0.753 0.000) 14.535 7.968 ( 7.155 1.714 0.000) 7.357 8.067 ( 6.359 -1.196 0.000) 6.471 8.283 ( -1.201 6.125 0.000) 6.242 8.597 ( -6.245 3.090 0.000) 6.968 9.054 ( 4.436 -9.547 0.000) 10.527 9.373 ( -3.398 -8.587 0.000) 9.235 ======================= Grid point 22 (15/225) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( 21.273 5.476 0.000) 21.967 3.194 ( 26.643 7.015 0.000) 27.551 3.412 ( -11.935 -0.506 0.000) 11.946 3.717 ( -23.868 3.629 0.000) 24.142 4.348 ( 0.131 -0.264 0.000) 0.295 4.380 ( -2.445 -0.097 0.000) 2.447 4.531 ( 18.519 -8.687 0.000) 20.455 4.888 ( -16.047 -9.893 0.000) 18.851 5.530 ( 25.678 14.055 0.000) 29.273 5.883 ( 2.499 -0.789 0.000) 2.621 5.939 ( -2.866 -1.729 0.000) 3.347 6.054 ( -23.624 10.368 0.000) 25.800 8.113 ( 6.593 1.387 0.000) 6.737 8.222 ( -0.027 1.032 0.000) 1.032 8.238 ( 5.023 0.166 0.000) 5.025 8.428 ( -9.359 0.059 0.000) 9.360 9.167 ( 5.878 -8.855 0.000) 10.628 9.283 ( -5.230 -8.518 0.000) 9.995 ======================= Grid point 27 (16/225) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.000 29.530 0.000) 29.530 2.439 ( 0.000 33.247 0.000) 33.247 2.903 ( 0.000 -25.760 0.000) 25.760 3.429 ( 0.000 0.232 0.000) 0.232 4.195 ( 0.000 29.741 0.000) 29.741 4.542 ( 0.000 2.532 0.000) 2.532 4.618 ( 0.000 -1.151 0.000) 1.151 5.215 ( 0.000 9.058 0.000) 9.058 5.885 ( 0.000 4.359 0.000) 4.359 5.890 ( 0.000 -32.126 0.000) 32.126 5.903 ( 0.000 -19.055 0.000) 19.055 6.037 ( 0.000 -2.952 0.000) 2.952 7.865 ( 0.000 7.964 0.000) 7.964 8.099 ( 0.000 -3.386 0.000) 3.386 8.406 ( 0.000 6.377 0.000) 6.377 8.408 ( 0.000 8.656 0.000) 8.656 9.172 ( 0.000 -0.998 0.000) 0.998 9.242 ( 0.000 -5.591 0.000) 5.591 ======================= Grid point 28 (17/225) ======================= q-point: ( 0.11 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 15.731 26.078 0.000) 30.455 2.482 ( 4.834 31.979 0.000) 32.342 2.975 ( 6.647 -23.882 0.000) 24.790 3.499 ( 6.144 -7.124 0.000) 9.408 4.299 ( 9.295 31.448 0.000) 32.793 4.532 ( -1.054 2.289 0.000) 2.520 4.594 ( -2.343 -0.733 0.000) 2.455 5.169 ( -3.747 10.393 0.000) 11.048 5.625 ( -14.812 -19.613 0.000) 24.578 5.879 ( -0.518 4.016 0.000) 4.049 6.025 ( -1.101 -2.958 0.000) 3.157 6.105 ( 9.222 -27.759 0.000) 29.251 7.881 ( 1.689 6.906 0.000) 7.110 8.065 ( -2.944 -1.682 0.000) 3.390 8.433 ( 3.233 8.836 0.000) 9.409 8.504 ( 7.236 4.641 0.000) 8.596 9.105 ( -6.158 -1.060 0.000) 6.249 9.236 ( -0.852 -7.748 0.000) 7.795 ======================= Grid point 29 (18/225) ======================= q-point: ( 0.22 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 22.553 19.430 0.000) 29.768 2.659 ( 12.521 26.866 0.000) 29.641 3.151 ( 9.755 -18.945 0.000) 21.309 3.655 ( 8.733 -17.104 0.000) 19.205 4.474 ( 3.356 24.294 0.000) 24.525 4.497 ( -2.471 1.624 0.000) 2.956 4.524 ( -4.246 0.235 0.000) 4.252 5.144 ( 4.653 16.367 0.000) 17.015 5.309 ( -15.118 -12.065 0.000) 19.342 5.867 ( -0.554 3.013 0.000) 3.063 5.993 ( -1.957 -2.884 0.000) 3.486 6.273 ( 6.564 -23.634 0.000) 24.529 7.932 ( 2.961 4.472 0.000) 5.363 8.016 ( -0.667 0.417 0.000) 0.786 8.477 ( 0.281 9.922 0.000) 9.926 8.677 ( 8.437 3.016 0.000) 8.959 8.935 ( -9.797 -3.104 0.000) 10.277 9.206 ( -1.963 -11.314 0.000) 11.483 ======================= Grid point 30 (19/225) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 21.628 12.927 0.000) 25.197 2.982 ( 18.402 19.330 0.000) 26.689 3.334 ( 6.893 -11.856 0.000) 13.714 3.830 ( 6.347 -20.067 0.000) 21.047 4.382 ( -8.105 14.400 0.000) 16.524 4.417 ( -4.751 1.329 0.000) 4.934 4.444 ( -3.523 0.166 0.000) 3.527 4.975 ( -15.759 -14.716 0.000) 21.561 5.446 ( 20.110 26.040 0.000) 32.902 5.861 ( 0.056 1.500 0.000) 1.502 5.949 ( -2.300 -2.502 0.000) 3.398 6.337 ( -1.230 -12.374 0.000) 12.435 8.000 ( 4.587 2.077 0.000) 5.035 8.067 ( 5.093 0.010 0.000) 5.093 8.433 ( -4.583 8.296 0.000) 9.478 8.670 ( -11.217 3.068 0.000) 11.629 8.875 ( 6.272 -6.407 0.000) 8.966 9.158 ( -2.722 -11.899 0.000) 12.206 ======================= Grid point 31 (20/225) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 15.046 6.138 0.000) 16.250 3.381 ( -3.358 -2.670 0.000) 4.290 3.384 ( 20.051 11.231 0.000) 22.982 3.757 ( -14.168 -1.534 0.000) 14.250 4.349 ( -1.135 0.321 0.000) 1.179 4.374 ( -2.988 -0.559 0.000) 3.039 4.380 ( 9.476 -3.628 0.000) 10.147 4.653 ( -15.307 -12.056 0.000) 19.485 5.871 ( 19.614 17.013 0.000) 25.965 5.872 ( 1.063 -0.176 0.000) 1.077 5.904 ( -1.959 -1.601 0.000) 2.530 6.202 ( -11.862 3.066 0.000) 12.252 8.135 ( 8.027 1.289 0.000) 8.130 8.208 ( 8.804 -1.047 0.000) 8.866 8.301 ( -7.726 4.093 0.000) 8.743 8.424 ( -11.820 -0.652 0.000) 11.838 9.000 ( 5.346 -6.395 0.000) 8.335 9.093 ( -3.761 -9.235 0.000) 9.972 ======================= Grid point 36 (21/225) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 0.000 -28.545 0.000) 28.545 2.349 ( 0.000 28.545 0.000) 28.545 3.052 ( 0.000 -26.877 0.000) 26.877 3.052 ( 0.000 26.877 0.000) 26.877 4.587 ( 0.000 -1.864 0.000) 1.864 4.587 ( 0.000 1.864 0.000) 1.864 5.025 ( 0.000 -39.267 0.000) 39.267 5.025 ( 0.000 39.267 0.000) 39.267 5.563 ( 0.000 -11.992 0.000) 11.992 5.563 ( 0.000 11.992 0.000) 11.992 5.968 ( 0.000 -3.782 0.000) 3.782 5.968 ( 0.000 3.782 0.000) 3.782 8.006 ( 0.000 -5.776 0.000) 5.776 8.006 ( 0.000 5.776 0.000) 5.776 8.490 ( 0.000 -0.717 0.000) 0.717 8.490 ( 0.000 0.717 0.000) 0.717 9.168 ( 0.000 -1.360 0.000) 1.360 9.168 ( 0.000 1.360 0.000) 1.360 ======================= Grid point 38 (22/225) ======================= q-point: ( 0.11 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 10.622 -26.137 0.000) 28.213 2.464 ( 10.622 26.137 0.000) 28.213 3.083 ( 3.242 -26.853 0.000) 27.048 3.083 ( 3.242 26.853 0.000) 27.048 4.571 ( -1.616 -1.529 0.000) 2.225 4.571 ( -1.616 1.529 0.000) 2.225 5.031 ( -1.124 -31.159 0.000) 31.179 5.031 ( -1.124 31.159 0.000) 31.179 5.573 ( 2.526 -20.577 0.000) 20.732 5.573 ( 2.526 20.577 0.000) 20.732 5.958 ( -0.982 -3.656 0.000) 3.785 5.958 ( -0.982 3.656 0.000) 3.785 8.000 ( -0.415 -4.638 0.000) 4.656 8.000 ( -0.415 4.638 0.000) 4.656 8.547 ( 4.971 -1.606 0.000) 5.224 8.547 ( 4.971 1.606 0.000) 5.224 9.118 ( -4.795 -3.132 0.000) 5.727 9.118 ( -4.795 3.132 0.000) 5.727 ======================= Grid point 40 (23/225) ======================= q-point: ( 0.22 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 15.984 -20.469 0.000) 25.970 2.747 ( 15.984 20.469 0.000) 25.970 3.196 ( 7.958 -25.544 0.000) 26.755 3.196 ( 7.958 25.544 0.000) 26.755 4.520 ( -3.308 -0.654 0.000) 3.372 4.520 ( -3.308 0.654 0.000) 3.372 4.919 ( -9.679 -18.985 0.000) 21.310 4.919 ( -9.679 18.985 0.000) 21.310 5.718 ( 11.049 -29.424 0.000) 31.430 5.718 ( 11.049 29.424 0.000) 31.430 5.931 ( -1.542 -3.191 0.000) 3.544 5.931 ( -1.542 3.191 0.000) 3.544 8.001 ( 0.808 -2.080 0.000) 2.231 8.001 ( 0.808 2.080 0.000) 2.231 8.650 ( 3.444 -6.171 0.000) 7.067 8.650 ( 3.444 6.171 0.000) 7.067 8.991 ( -6.503 -8.557 0.000) 10.747 8.991 ( -6.503 8.557 0.000) 10.747 ======================= Grid point 42 (24/225) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 14.710 -13.495 0.000) 19.963 3.073 ( 14.710 13.495 0.000) 19.963 3.402 ( 11.515 -21.475 0.000) 24.367 3.402 ( 11.515 21.475 0.000) 24.367 4.439 ( -4.405 -0.729 0.000) 4.465 4.439 ( -4.405 0.729 0.000) 4.465 4.674 ( -13.116 -14.642 0.000) 19.657 4.674 ( -13.116 14.642 0.000) 19.657 5.900 ( -1.395 -2.240 0.000) 2.639 5.900 ( -1.395 2.240 0.000) 2.639 5.966 ( 11.698 -23.252 0.000) 26.028 5.966 ( 11.698 23.252 0.000) 26.028 8.046 ( 3.994 -1.975 0.000) 4.456 8.046 ( 3.994 1.975 0.000) 4.456 8.603 ( -8.388 -7.969 0.000) 11.569 8.603 ( -8.388 7.969 0.000) 11.569 8.927 ( 0.765 -9.653 0.000) 9.683 8.927 ( 0.765 9.653 0.000) 9.683 ======================= Grid point 44 (25/225) ======================= q-point: ( 0.44 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( 6.435 -5.011 0.000) 8.156 3.302 ( 6.435 5.011 0.000) 8.156 3.619 ( 7.618 -10.806 0.000) 13.222 3.619 ( 7.618 10.806 0.000) 13.222 4.360 ( -2.539 -0.712 0.000) 2.637 4.360 ( -2.539 0.712 0.000) 2.637 4.436 ( -8.052 -8.214 0.000) 11.503 4.436 ( -8.052 8.214 0.000) 11.503 5.879 ( -0.561 -0.813 0.000) 0.988 5.879 ( -0.561 0.813 0.000) 0.988 6.146 ( 4.871 -8.777 0.000) 10.038 6.146 ( 4.871 8.777 0.000) 10.038 8.174 ( 8.455 -2.183 0.000) 8.733 8.174 ( 8.455 2.183 0.000) 8.733 8.384 ( -11.415 -3.454 0.000) 11.926 8.384 ( -11.415 3.454 0.000) 11.926 8.958 ( 1.123 -2.821 0.000) 3.036 8.958 ( 1.123 2.821 0.000) 3.036 ======================= Grid point 81 (26/225) ======================= q-point: ( 0.00 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 0.000 28.549) 28.549 0.802 ( 0.000 0.000 39.736) 39.736 1.166 ( 0.000 0.000 57.742) 57.742 4.016 ( 0.000 0.000 13.851) 13.851 4.460 ( 0.000 0.000 2.371) 2.371 4.477 ( 0.000 0.000 9.469) 9.469 4.760 ( 0.000 0.000 10.937) 10.937 4.982 ( 0.000 0.000 0.156) 0.156 5.807 ( 0.000 0.000 11.375) 11.375 6.670 ( 0.000 0.000 0.695) 0.695 6.883 ( 0.000 0.000 0.696) 0.696 7.457 ( 0.000 0.000 -0.415) 0.415 7.665 ( 0.000 0.000 -1.593) 1.593 8.133 ( 0.000 0.000 -1.479) 1.479 8.158 ( 0.000 0.000 -1.428) 1.428 8.662 ( 0.000 0.000 -2.901) 2.901 8.834 ( 0.000 0.000 2.063) 2.063 9.162 ( 0.000 0.000 -2.844) 2.844 ======================= Grid point 82 (27/225) ======================= q-point: ( 0.11 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 26.339 0.000 20.720) 33.512 1.020 ( 33.479 0.000 15.122) 36.736 1.801 ( 44.473 0.000 41.450) 60.794 4.017 ( -0.139 0.000 13.927) 13.928 4.488 ( 0.661 0.000 10.121) 10.143 4.500 ( 3.561 0.000 2.027) 4.098 4.722 ( -3.277 0.000 10.945) 11.425 4.943 ( -6.279 0.000 -4.055) 7.475 5.826 ( 1.801 0.000 11.284) 11.427 6.640 ( -3.428 0.000 0.692) 3.497 6.669 ( -17.750 0.000 8.925) 19.868 7.020 ( -38.085 0.000 36.118) 52.488 7.539 ( 6.397 0.000 0.225) 6.401 7.806 ( 9.273 0.000 0.266) 9.277 8.125 ( -2.460 0.000 -1.159) 2.719 8.650 ( -1.479 0.000 -2.832) 3.195 9.181 ( 1.827 0.000 -2.957) 3.476 9.316 ( 10.855 0.000 -16.003) 19.337 ======================= Grid point 83 (28/225) ======================= q-point: ( 0.22 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 36.123 0.000 5.404) 36.524 1.746 ( 35.745 0.000 7.209) 36.465 2.755 ( 46.539 0.000 26.610) 53.609 3.991 ( -3.181 0.000 13.971) 14.328 4.501 ( 0.651 0.000 11.421) 11.440 4.540 ( -2.250 0.000 4.065) 4.647 4.701 ( 4.396 0.000 8.019) 9.145 4.705 ( -15.804 0.000 -2.533) 16.006 5.877 ( 3.093 0.000 11.160) 11.581 6.325 ( -15.555 0.000 7.751) 17.379 6.496 ( -11.387 0.000 1.267) 11.458 6.507 ( -17.330 0.000 23.067) 28.852 7.704 ( 9.005 0.000 -0.521) 9.020 8.015 ( 10.104 0.000 -0.746) 10.132 8.092 ( -0.144 0.000 -0.835) 0.847 8.594 ( -4.024 0.000 -2.560) 4.769 9.232 ( 2.909 0.000 -3.323) 4.416 9.412 ( 1.256 0.000 -10.353) 10.429 ======================= Grid point 84 (29/225) ======================= q-point: ( 0.33 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 33.202 0.000 3.981) 33.440 2.454 ( 33.013 0.000 3.243) 33.172 3.605 ( 30.673 0.000 11.758) 32.850 3.849 ( -11.373 0.000 12.951) 17.236 4.372 ( -11.593 0.000 1.086) 11.644 4.469 ( -2.811 0.000 6.480) 7.063 4.533 ( 3.148 0.000 14.351) 14.692 4.866 ( 10.108 0.000 5.199) 11.367 5.944 ( 2.586 0.000 10.200) 10.522 5.960 ( -19.241 0.000 1.670) 19.313 6.166 ( -19.855 0.000 4.480) 20.354 6.273 ( -7.307 0.000 20.508) 21.771 7.889 ( 8.765 0.000 -1.041) 8.826 8.119 ( 2.105 0.000 -1.078) 2.365 8.198 ( 7.432 0.000 -1.092) 7.511 8.494 ( -5.314 0.000 -2.093) 5.711 9.291 ( 2.726 0.000 -3.980) 4.824 9.411 ( -0.962 0.000 -7.938) 7.996 ======================= Grid point 85 (30/225) ======================= q-point: ( 0.44 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 26.842 0.000 5.509) 27.401 3.083 ( 27.402 0.000 0.027) 27.402 3.527 ( -18.956 0.000 11.133) 21.984 3.631 ( -19.812 0.000 1.463) 19.866 4.405 ( 3.825 0.000 4.506) 5.910 4.437 ( -0.819 0.000 6.647) 6.697 4.814 ( 25.390 0.000 15.676) 29.839 5.067 ( 6.412 0.000 6.521) 9.146 5.600 ( -13.768 0.000 2.176) 13.939 5.659 ( -21.830 0.000 3.972) 22.189 6.054 ( 4.153 0.000 14.225) 14.819 6.151 ( -5.161 0.000 16.202) 17.004 8.050 ( 6.602 0.000 -1.481) 6.766 8.137 ( -1.374 0.000 -1.557) 2.076 8.315 ( 4.195 0.000 -1.276) 4.385 8.393 ( -4.173 0.000 -1.541) 4.448 9.341 ( 2.175 0.000 -4.997) 5.450 9.381 ( -1.773 0.000 -6.344) 6.587 ======================= Grid point 90 (31/225) ======================= q-point: ( 0.00 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 21.133 36.041) 41.780 1.185 ( 0.000 30.939 26.149) 40.509 1.583 ( 0.000 51.856 25.229) 57.667 3.870 ( 0.000 -13.108 13.489) 18.809 4.435 ( 0.000 -5.389 -1.163) 5.513 4.526 ( 0.000 3.736 10.329) 10.984 4.763 ( 0.000 -0.075 10.894) 10.895 4.995 ( 0.000 1.498 -0.030) 1.499 5.844 ( 0.000 3.479 11.938) 12.435 6.370 ( 0.000 -20.930 6.369) 21.878 6.784 ( 0.000 -10.060 0.949) 10.105 7.229 ( 0.000 -40.180 37.764) 55.141 7.554 ( 0.000 3.529 3.729) 5.134 7.851 ( 0.000 13.479 -0.205) 13.481 8.150 ( 0.000 0.548 -1.293) 1.404 8.167 ( 0.000 2.105 -1.470) 2.567 9.160 ( 0.000 -0.225 -3.164) 3.172 9.344 ( 0.000 3.895 -10.060) 10.788 ======================= Grid point 91 (32/225) ======================= q-point: ( 0.11 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 14.158 22.553 19.178) 32.815 1.465 ( 21.943 25.276 21.421) 39.739 2.146 ( 40.151 34.881 25.431) 58.953 3.884 ( 1.107 -12.069 13.683) 18.279 4.445 ( 1.690 -5.726 0.996) 6.053 4.532 ( 0.291 2.947 10.520) 10.929 4.724 ( -3.474 0.064 10.997) 11.533 4.946 ( -5.975 0.710 -2.404) 6.480 5.857 ( 1.274 2.965 11.813) 12.245 6.293 ( -8.137 -21.411 3.478) 23.168 6.610 ( -14.610 -8.509 20.715) 26.739 6.951 ( -12.870 -8.592 16.299) 22.475 7.596 ( 5.262 5.230 0.136) 7.421 7.897 ( 4.084 8.266 -0.657) 9.243 8.133 ( -1.249 1.139 -1.045) 1.988 8.446 ( 13.149 -8.338 -2.265) 15.734 9.126 ( -1.621 -1.752 -3.490) 4.228 9.405 ( 3.402 0.611 -9.357) 9.974 ======================= Grid point 92 (33/225) ======================= q-point: ( 0.22 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 32.261 9.201 4.433) 33.839 2.006 ( 29.082 16.573 14.363) 36.424 3.011 ( 42.021 24.024 18.634) 51.867 3.897 ( -0.600 -8.833 14.137) 16.681 4.476 ( -1.110 -5.449 2.025) 5.919 4.535 ( 0.055 1.346 10.902) 10.984 4.643 ( -5.375 -1.431 9.277) 10.816 4.765 ( -6.869 3.007 -0.363) 7.507 5.894 ( 1.941 1.348 11.163) 11.410 6.037 ( -15.307 -20.059 2.414) 25.348 6.370 ( -8.342 -3.808 23.797) 25.502 6.711 ( -13.265 4.579 3.712) 14.516 7.741 ( 8.256 3.501 -0.427) 8.978 7.996 ( 5.361 -1.192 -0.424) 5.508 8.134 ( 1.582 4.105 -1.299) 4.587 8.576 ( 0.633 -0.801 -2.705) 2.891 9.128 ( 1.966 -6.729 -3.784) 7.966 9.440 ( -0.005 -0.603 -8.026) 8.049 ======================= Grid point 93 (34/225) ======================= q-point: ( 0.33 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 32.972 3.037 0.710) 33.119 2.607 ( 28.854 10.435 10.084) 32.298 3.734 ( 16.470 8.948 7.139) 20.057 3.832 ( -1.711 0.699 13.934) 14.056 4.342 ( -7.565 -3.671 1.361) 8.518 4.480 ( -4.426 1.368 6.620) 8.080 4.547 ( 2.535 0.659 13.875) 14.120 4.859 ( 11.229 1.188 5.566) 12.589 5.685 ( -16.860 -17.570 2.112) 24.442 5.961 ( 3.135 0.522 12.284) 12.688 6.230 ( -6.306 -1.094 17.263) 18.412 6.365 ( -20.115 8.568 4.662) 22.356 7.914 ( 8.266 2.324 -0.856) 8.629 8.118 ( 6.263 -2.588 -0.457) 6.792 8.178 ( 2.173 1.584 -1.730) 3.198 8.522 ( -4.902 2.182 -2.207) 5.802 9.192 ( 3.838 -7.713 -4.299) 9.628 9.414 ( -2.356 -1.701 -6.883) 7.471 ======================= Grid point 94 (35/225) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 27.896 1.311 1.699) 27.978 3.166 ( 24.674 6.342 6.192) 26.218 3.519 ( -18.234 -0.154 9.049) 20.356 3.674 ( -20.542 3.455 4.056) 21.222 4.395 ( 3.365 -1.118 3.949) 5.308 4.437 ( -1.367 0.096 5.997) 6.152 4.786 ( 19.504 -4.068 12.668) 23.610 5.071 ( -0.039 -0.550 8.080) 8.099 5.453 ( 3.987 -4.044 2.855) 6.357 5.852 ( -24.324 11.007 3.237) 26.894 6.050 ( 3.156 -0.291 14.379) 14.724 6.138 ( -4.899 -1.211 16.078) 16.852 8.067 ( 6.408 1.605 -1.301) 6.733 8.161 ( -2.235 2.061 -1.536) 3.406 8.275 ( 6.596 -3.067 -1.194) 7.371 8.405 ( -6.114 0.556 -1.640) 6.355 9.273 ( 3.954 -5.911 -5.003) 8.695 9.351 ( -3.556 -3.615 -5.888) 7.771 ======================= Grid point 99 (36/225) ======================= q-point: ( 0.00 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.000 21.281 34.511) 40.545 1.869 ( 0.000 34.455 15.277) 37.690 2.748 ( 0.000 55.767 8.856) 56.466 3.527 ( 0.000 -20.071 14.110) 24.534 4.227 ( 0.000 -13.097 1.467) 13.179 4.600 ( 0.000 3.341 11.140) 11.631 4.756 ( 0.000 -0.462 11.437) 11.446 5.057 ( 0.000 4.923 -0.424) 4.941 5.935 ( 0.000 5.169 13.268) 14.239 6.031 ( 0.000 -13.320 -1.034) 13.360 6.464 ( 0.000 -21.566 1.654) 21.629 6.672 ( 0.000 -19.528 27.812) 33.983 7.697 ( 0.000 8.449 0.488) 8.463 8.140 ( 0.000 -1.249 -0.669) 1.417 8.147 ( 0.000 14.089 -1.699) 14.191 8.254 ( 0.000 5.931 -1.778) 6.191 9.150 ( 0.000 -0.800 -3.834) 3.916 9.311 ( 0.000 -4.776 -5.356) 7.176 ======================= Grid point 100 (37/225) ======================= q-point: ( 0.11 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 10.277 24.702 21.047) 34.041 1.992 ( 12.805 28.402 18.568) 36.269 3.033 ( 24.341 45.779 9.839) 52.773 3.565 ( 3.512 -18.727 14.177) 23.749 4.250 ( 2.300 -11.724 1.926) 12.102 4.595 ( -0.578 2.966 11.162) 11.564 4.724 ( -3.031 -0.024 11.419) 11.814 4.999 ( -5.563 5.038 -0.766) 7.544 5.914 ( -10.577 -15.667 -1.191) 18.940 5.937 ( 0.020 3.827 12.899) 13.455 6.394 ( -5.686 -12.145 17.049) 21.691 6.673 ( 0.494 -17.870 11.378) 21.191 7.731 ( 3.444 7.524 0.039) 8.275 8.047 ( -4.552 3.824 -0.762) 5.993 8.217 ( 2.995 8.334 -1.694) 9.017 8.400 ( 10.923 2.223 -2.058) 11.335 9.095 ( -4.593 -1.567 -3.739) 6.126 9.337 ( 1.703 -6.151 -5.595) 8.488 ======================= Grid point 101 (38/225) ======================= q-point: ( 0.22 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 22.334 20.698 6.234) 31.082 2.364 ( 22.004 19.163 18.260) 34.422 3.589 ( 23.438 21.096 8.091) 32.555 3.663 ( 8.983 -7.810 14.620) 18.853 4.297 ( 0.152 -9.149 1.238) 9.234 4.573 ( -1.724 1.837 11.066) 11.349 4.643 ( -4.793 0.961 11.372) 12.378 4.872 ( -3.332 8.871 0.636) 9.498 5.637 ( -15.158 -17.962 0.704) 23.514 5.948 ( 0.955 3.000 13.102) 13.475 6.280 ( -5.040 -4.994 20.207) 21.416 6.653 ( -3.923 -10.308 2.957) 11.419 7.831 ( 5.954 4.981 -0.221) 7.766 7.992 ( -0.015 0.825 -0.467) 0.948 8.261 ( 1.259 8.335 -1.899) 8.641 8.588 ( 5.374 2.095 -2.702) 6.369 9.001 ( -3.163 -5.811 -3.481) 7.476 9.353 ( -0.510 -7.552 -5.890) 9.591 ======================= Grid point 102 (39/225) ======================= q-point: ( 0.33 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 27.206 12.547 1.067) 29.979 2.843 ( 23.838 12.832 14.947) 30.925 3.689 ( -1.322 -7.619 13.783) 15.804 4.067 ( 4.367 14.607 1.699) 15.340 4.188 ( -0.036 -12.117 1.588) 12.221 4.509 ( -4.679 0.923 9.709) 10.817 4.545 ( -1.928 -0.092 10.053) 10.237 5.025 ( 15.387 15.915 6.850) 23.172 5.333 ( -12.163 -16.066 1.979) 20.248 5.978 ( 1.993 1.241 13.368) 13.573 6.186 ( -4.310 -2.861 17.631) 18.375 6.471 ( -14.106 0.609 2.194) 14.289 7.965 ( 6.967 1.952 -0.355) 7.244 8.059 ( 6.122 -1.433 -0.804) 6.338 8.265 ( -1.069 6.021 -1.808) 6.377 8.573 ( -5.939 2.980 -2.414) 7.069 9.016 ( 4.134 -9.236 -3.793) 10.806 9.314 ( -3.175 -7.956 -5.738) 10.310 ======================= Grid point 103 (40/225) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 25.432 6.676 1.445) 26.334 3.312 ( 21.122 7.849 11.176) 25.152 3.530 ( -14.641 0.904 9.800) 17.641 3.745 ( -20.198 2.958 4.622) 20.931 4.362 ( 4.447 -1.890 1.368) 5.022 4.436 ( -3.351 -0.254 5.216) 6.205 4.645 ( 12.667 -8.639 10.502) 18.584 4.947 ( -15.115 -10.962 6.257) 19.692 5.575 ( 25.401 14.295 4.722) 29.527 6.023 ( -0.342 1.464 11.791) 11.887 6.087 ( -14.367 5.693 8.218) 17.502 6.111 ( -8.682 0.580 13.414) 15.989 8.104 ( 6.269 1.544 -0.920) 6.521 8.204 ( 0.305 0.904 -1.746) 1.990 8.228 ( 4.691 0.229 -0.978) 4.797 8.409 ( -9.065 -0.010 -1.787) 9.240 9.122 ( 5.507 -8.514 -4.472) 11.082 9.230 ( -4.873 -8.086 -5.187) 10.772 ======================= Grid point 108 (41/225) ======================= q-point: ( 0.00 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 0.000 24.770 26.114) 35.993 2.539 ( 0.000 30.923 9.774) 32.431 3.077 ( 0.000 -23.783 16.493) 28.943 3.483 ( 0.000 0.267 5.505) 5.512 4.228 ( 0.000 29.178 3.690) 29.410 4.659 ( 0.000 2.397 11.236) 11.488 4.747 ( 0.000 -0.166 12.236) 12.237 5.200 ( 0.000 8.783 -0.930) 8.832 5.766 ( 0.000 -13.524 -5.126) 14.463 5.904 ( 0.000 -30.683 2.499) 30.785 6.057 ( 0.000 4.406 15.099) 15.729 6.363 ( 0.000 -11.458 22.924) 25.628 7.867 ( 0.000 7.889 0.210) 7.892 8.096 ( 0.000 -3.207 -0.233) 3.216 8.384 ( 0.000 8.531 -2.283) 8.831 8.386 ( 0.000 6.273 -1.955) 6.570 9.129 ( 0.000 -1.108 -4.298) 4.438 9.199 ( 0.000 -5.356 -4.191) 6.801 ======================= Grid point 109 (42/225) ======================= q-point: ( 0.11 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 10.892 24.194 21.059) 33.874 2.591 ( 5.721 29.288 10.857) 31.755 3.142 ( 6.135 -22.468 15.903) 28.202 3.554 ( 6.159 -6.955 5.596) 10.845 4.321 ( 7.883 29.233 2.932) 30.419 4.647 ( -1.203 2.111 10.959) 11.225 4.728 ( -1.623 1.108 12.520) 12.673 5.159 ( -3.188 10.448 -0.500) 10.935 5.581 ( -12.566 -16.983 -2.175) 21.238 6.017 ( 2.653 -6.063 8.946) 11.128 6.077 ( 4.757 -12.252 8.489) 15.646 6.332 ( -2.254 -12.069 20.185) 23.626 7.881 ( 1.528 6.869 -0.022) 7.037 8.061 ( -3.027 -1.531 -0.384) 3.414 8.410 ( 3.086 8.719 -2.305) 9.532 8.482 ( 7.163 4.522 -2.131) 8.735 9.064 ( -5.967 -1.164 -4.104) 7.335 9.192 ( -0.946 -7.392 -4.296) 8.601 ======================= Grid point 110 (43/225) ======================= q-point: ( 0.22 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 17.158 22.188 10.594) 29.982 2.795 ( 14.045 23.049 13.717) 30.277 3.306 ( 9.170 -18.669 14.521) 25.366 3.709 ( 8.598 -16.417 5.782) 19.413 4.433 ( -0.121 18.011 -0.238) 18.013 4.602 ( -3.308 0.951 9.781) 10.369 4.688 ( -3.283 4.995 12.192) 13.579 5.161 ( 6.268 15.975 2.155) 17.295 5.307 ( -12.926 -10.568 0.680) 16.710 6.017 ( -0.589 3.431 14.034) 14.459 6.163 ( 0.255 -8.057 13.334) 15.581 6.326 ( 2.616 -19.268 7.748) 20.932 7.930 ( 2.934 4.390 -0.258) 5.286 8.010 ( -0.819 0.441 -0.561) 1.086 8.452 ( 0.335 9.714 -2.424) 10.018 8.651 ( 8.133 3.055 -2.584) 9.064 8.900 ( -9.415 -3.201 -3.509) 10.545 9.160 ( -2.056 -10.757 -4.519) 11.848 ======================= Grid point 111 (44/225) ======================= q-point: ( 0.33 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 20.193 17.108 4.189) 26.796 3.132 ( 17.733 15.745 14.455) 27.772 3.484 ( 7.095 -12.410 13.928) 19.958 3.866 ( 4.235 -18.397 4.138) 19.326 4.337 ( -5.777 11.571 -1.491) 13.019 4.519 ( -4.315 -0.029 9.046) 10.023 4.567 ( -7.124 2.834 9.064) 11.872 4.995 ( -14.524 -14.729 2.684) 20.859 5.492 ( 20.151 25.237 4.863) 32.659 6.012 ( 0.192 2.045 14.396) 14.542 6.123 ( -2.823 -3.219 16.420) 16.969 6.360 ( -1.500 -11.774 2.644) 12.160 7.996 ( 4.412 1.888 -0.367) 4.813 8.057 ( 4.934 0.083 -0.936) 5.023 8.411 ( -4.335 8.107 -2.114) 9.433 8.643 ( -10.817 2.918 -2.689) 11.522 8.843 ( 5.982 -6.205 -3.202) 9.194 9.111 ( -2.654 -11.317 -4.574) 12.492 ======================= Grid point 112 (45/225) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 18.963 9.788 4.886) 21.892 3.478 ( 15.033 8.356 11.081) 20.460 3.531 ( -4.544 -1.545 13.899) 14.704 3.762 ( -12.551 -2.245 1.224) 12.809 4.340 ( 4.127 0.565 -0.029) 4.166 4.432 ( -5.561 0.134 4.507) 7.159 4.492 ( 4.485 -5.375 9.655) 11.925 4.703 ( -13.494 -11.936 6.073) 19.011 5.908 ( 18.960 16.343 3.904) 25.334 6.028 ( 1.369 0.228 14.914) 14.979 6.067 ( -2.395 -1.652 15.739) 16.005 6.228 ( -11.414 2.904 2.802) 12.106 8.126 ( 7.714 1.174 -0.883) 7.852 8.194 ( 8.480 -0.913 -1.371) 8.639 8.286 ( -7.318 3.895 -1.461) 8.418 8.405 ( -11.466 -0.695 -1.905) 11.644 8.962 ( 5.064 -6.106 -3.791) 8.792 9.049 ( -3.543 -8.778 -4.292) 10.394 ======================= Grid point 117 (46/225) ======================= q-point: ( 0.00 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 0.000 -25.419 19.749) 32.190 2.562 ( 0.000 25.419 19.749) 32.190 3.126 ( 0.000 -25.366 7.428) 26.431 3.126 ( 0.000 25.366 7.428) 26.431 4.691 ( 0.000 -0.041 9.861) 9.861 4.691 ( 0.000 0.041 9.861) 9.861 5.076 ( 0.000 -36.337 5.327) 36.725 5.076 ( 0.000 36.337 5.327) 36.725 5.506 ( 0.000 -9.019 -3.412) 9.643 5.506 ( 0.000 9.019 -3.412) 9.643 6.181 ( 0.000 -7.139 18.369) 19.707 6.181 ( 0.000 7.139 18.369) 19.707 8.006 ( 0.000 -5.677 0.037) 5.677 8.006 ( 0.000 5.677 0.037) 5.677 8.467 ( 0.000 -0.573 -2.212) 2.285 8.467 ( 0.000 0.573 -2.212) 2.285 9.125 ( 0.000 -1.467 -4.241) 4.488 9.125 ( 0.000 1.467 -4.241) 4.488 ======================= Grid point 119 (47/225) ======================= q-point: ( 0.11 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 8.959 -24.130 17.996) 31.406 2.659 ( 8.959 24.130 17.996) 31.406 3.158 ( 3.399 -25.298 7.664) 26.651 3.158 ( 3.399 25.298 7.664) 26.651 4.670 ( -2.126 -0.903 9.263) 9.547 4.670 ( -2.126 0.903 9.263) 9.547 5.066 ( -2.431 -27.353 3.804) 27.723 5.066 ( -2.431 27.353 3.804) 27.723 5.545 ( 4.991 -20.572 -0.966) 21.191 5.545 ( 4.991 20.572 -0.966) 21.191 6.160 ( -1.865 -6.436 17.846) 19.063 6.160 ( -1.865 6.436 17.846) 19.063 7.998 ( -0.560 -4.548 -0.148) 4.584 7.998 ( -0.560 4.548 -0.148) 4.584 8.523 ( 4.852 -1.662 -2.335) 5.635 8.523 ( 4.852 1.662 -2.335) 5.635 9.076 ( -4.671 -3.168 -4.113) 6.984 9.076 ( -4.671 3.168 -4.113) 6.984 ======================= Grid point 121 (48/225) ======================= q-point: ( 0.22 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 13.733 -20.933 13.623) 28.502 2.900 ( 13.733 20.933 13.623) 28.502 3.278 ( 8.372 -23.557 8.719) 26.477 3.278 ( 8.372 23.557 8.719) 26.477 4.602 ( -4.451 -1.503 7.292) 8.674 4.602 ( -4.451 1.503 7.292) 8.674 4.940 ( -9.429 -16.493 2.869) 19.213 4.940 ( -9.429 16.493 2.869) 19.213 5.730 ( 12.085 -28.056 2.195) 30.627 5.730 ( 12.085 28.056 2.195) 30.627 6.115 ( -2.265 -4.937 16.797) 17.653 6.115 ( -2.265 4.937 16.797) 17.653 7.996 ( 0.672 -1.987 -0.443) 2.144 7.996 ( 0.672 1.987 -0.443) 2.144 8.623 ( 3.336 -6.192 -2.628) 7.508 8.623 ( 3.336 6.192 -2.628) 7.508 8.953 ( -6.315 -8.323 -3.765) 11.105 8.953 ( -6.315 8.323 -3.765) 11.105 ======================= Grid point 123 (49/225) ======================= q-point: ( 0.33 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( 14.201 -16.108 9.943) 23.664 3.192 ( 14.201 16.108 9.943) 23.664 3.483 ( 10.555 -18.597 9.254) 23.300 3.483 ( 10.555 18.597 9.254) 23.300 4.491 ( -6.063 -3.349 3.637) 7.823 4.491 ( -6.063 3.349 3.637) 7.823 4.715 ( -11.640 -11.963 5.393) 17.541 4.715 ( -11.640 11.963 5.393) 17.541 5.981 ( 10.521 -18.735 3.902) 21.838 5.981 ( 10.521 18.735 3.902) 21.838 6.079 ( -0.534 -4.385 14.974) 15.611 6.079 ( -0.534 4.385 14.974) 15.611 8.039 ( 3.836 -1.838 -0.726) 4.315 8.039 ( 3.836 1.838 -0.726) 4.315 8.578 ( -8.136 -7.760 -2.521) 11.523 8.578 ( -8.136 7.760 -2.521) 11.523 8.891 ( 0.766 -9.200 -3.543) 9.888 8.891 ( 0.766 9.200 -3.543) 9.888 ======================= Grid point 125 (50/225) ======================= q-point: ( 0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( 8.541 -7.198 12.316) 16.626 3.443 ( 8.541 7.198 12.316) 16.626 3.647 ( 4.041 -7.988 3.965) 9.791 3.647 ( 4.041 7.988 3.965) 9.791 4.395 ( -1.810 -3.647 0.965) 4.184 4.395 ( -1.810 3.647 0.965) 4.184 4.502 ( -7.900 -6.588 8.684) 13.462 4.502 ( -7.900 6.588 8.684) 13.462 6.039 ( -0.393 -0.996 15.388) 15.425 6.039 ( -0.393 0.996 15.388) 15.425 6.174 ( 4.538 -8.400 3.018) 10.013 6.174 ( 4.538 8.400 3.018) 10.013 8.162 ( 8.202 -2.074 -1.138) 8.536 8.162 ( 8.202 2.074 -1.138) 8.536 8.365 ( -11.058 -3.326 -1.826) 11.691 8.365 ( -11.058 3.326 -1.826) 11.691 8.921 ( 1.096 -2.660 -3.615) 4.620 8.921 ( 1.096 2.660 -3.615) 4.620 ======================= Grid point 162 (51/225) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.000 0.000 26.852) 26.852 1.566 ( 0.000 0.000 36.842) 36.842 2.277 ( 0.000 0.000 53.607) 53.607 4.389 ( 0.000 0.000 22.588) 22.588 4.543 ( 0.000 0.000 5.920) 5.920 4.718 ( 0.000 0.000 13.242) 13.242 4.997 ( 0.000 0.000 2.092) 2.092 5.042 ( 0.000 0.000 16.598) 16.598 6.110 ( 0.000 0.000 18.104) 18.104 6.690 ( 0.000 0.000 1.364) 1.364 6.907 ( 0.000 0.000 1.718) 1.718 7.445 ( 0.000 0.000 -0.813) 0.813 7.622 ( 0.000 0.000 -2.673) 2.673 8.093 ( 0.000 0.000 -2.427) 2.427 8.119 ( 0.000 0.000 -2.392) 2.392 8.582 ( 0.000 0.000 -5.062) 5.062 8.888 ( 0.000 0.000 3.148) 3.148 9.082 ( 0.000 0.000 -5.043) 5.043 ======================= Grid point 163 (52/225) ======================= q-point: ( 0.11 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 22.641 0.000 20.461) 30.517 1.538 ( 5.226 0.000 31.148) 31.583 2.690 ( 32.019 0.000 45.986) 56.035 4.391 ( -0.004 0.000 22.663) 22.663 4.579 ( 3.184 0.000 5.710) 6.538 4.736 ( 1.181 0.000 12.429) 12.485 4.920 ( -7.264 0.000 2.529) 7.692 4.997 ( -4.005 0.000 15.950) 16.445 6.123 ( 1.271 0.000 17.426) 17.473 6.666 ( -2.733 0.000 2.206) 3.512 6.740 ( -13.992 0.000 2.583) 14.228 7.464 ( -8.003 0.000 4.784) 9.324 7.589 ( -5.740 0.000 5.522) 7.965 7.852 ( -0.361 0.000 5.465) 5.477 8.093 ( -1.909 0.000 -1.984) 2.754 8.572 ( -1.233 0.000 -4.899) 5.051 9.059 ( 8.831 0.000 -8.967) 12.585 9.097 ( 1.476 0.000 -5.295) 5.496 ======================= Grid point 164 (53/225) ======================= q-point: ( 0.22 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 25.573 0.000 14.489) 29.393 1.940 ( 29.432 0.000 11.813) 31.714 3.390 ( 33.511 0.000 34.832) 48.335 4.363 ( -3.967 0.000 22.202) 22.554 4.640 ( 1.452 0.000 5.992) 6.165 4.656 ( -11.994 0.000 -0.202) 11.996 4.816 ( 1.208 0.000 17.489) 17.531 4.926 ( -0.552 0.000 13.706) 13.717 6.158 ( 1.834 0.000 15.294) 15.403 6.403 ( -18.110 0.000 3.529) 18.451 6.558 ( -8.109 0.000 6.032) 10.107 7.061 ( -18.734 0.000 25.809) 31.891 7.689 ( 8.061 0.000 -0.907) 8.112 7.998 ( 9.152 0.000 -0.748) 9.182 8.068 ( -0.153 0.000 -1.660) 1.667 8.523 ( -3.463 0.000 -4.309) 5.528 9.137 ( 2.219 0.000 -6.006) 6.403 9.173 ( 2.926 0.000 -12.359) 12.701 ======================= Grid point 165 (54/225) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 31.637 0.000 5.147) 32.053 2.544 ( 28.761 0.000 5.569) 29.295 3.897 ( 7.877 0.000 14.878) 16.834 4.173 ( -14.970 0.000 17.708) 23.188 4.450 ( -0.941 0.000 8.348) 8.401 4.633 ( -0.784 0.000 9.768) 9.799 4.905 ( 8.291 0.000 21.864) 23.383 5.025 ( 9.084 0.000 10.732) 14.060 6.020 ( -18.698 0.000 4.446) 19.220 6.132 ( -8.658 0.000 7.671) 11.567 6.390 ( -3.905 0.000 18.455) 18.864 6.759 ( -11.414 0.000 26.050) 28.441 7.858 ( 8.042 0.000 -2.084) 8.308 8.085 ( 1.344 0.000 -2.377) 2.731 8.169 ( 7.042 0.000 -1.751) 7.257 8.438 ( -4.534 0.000 -3.366) 5.647 9.179 ( 1.657 0.000 -7.102) 7.293 9.205 ( 0.643 0.000 -11.958) 11.975 ======================= Grid point 166 (55/225) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 22.451 0.000 0.238) 22.452 3.093 ( 24.947 0.000 1.807) 25.012 3.706 ( -15.709 0.000 5.907) 16.783 3.786 ( -20.652 0.000 13.085) 24.448 4.572 ( 5.006 0.000 12.281) 13.262 4.621 ( -0.833 0.000 11.759) 11.788 5.208 ( 18.502 0.000 22.925) 29.459 5.249 ( 11.388 0.000 11.266) 16.019 5.672 ( -13.041 0.000 5.204) 14.041 5.795 ( -19.974 0.000 10.106) 22.385 6.431 ( 5.286 0.000 22.496) 23.109 6.567 ( -7.811 0.000 24.028) 25.266 8.006 ( 6.057 0.000 -3.017) 6.767 8.089 ( -1.744 0.000 -3.307) 3.739 8.281 ( 4.023 0.000 -2.107) 4.542 8.352 ( -3.593 0.000 -2.419) 4.331 9.203 ( 0.681 0.000 -8.625) 8.652 9.210 ( -0.081 0.000 -10.442) 10.442 ======================= Grid point 171 (56/225) ======================= q-point: ( 0.00 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 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 0.000 38.548 18.583) 42.794 1.779 ( 0.000 19.325 31.644) 37.078 2.419 ( 0.000 16.339 49.178) 51.821 4.228 ( 0.000 -13.477 21.357) 25.254 4.483 ( 0.000 -6.104 5.245) 8.048 4.792 ( 0.000 5.230 14.663) 15.568 5.009 ( 0.000 1.371 2.574) 2.916 5.045 ( 0.000 0.304 16.750) 16.753 6.159 ( 0.000 4.575 18.665) 19.217 6.447 ( 0.000 -19.376 3.067) 19.617 6.814 ( 0.000 -9.341 2.204) 9.598 7.483 ( 0.000 0.822 0.421) 0.924 7.733 ( 0.000 1.155 0.723) 1.363 7.994 ( 0.000 -20.472 15.637) 25.760 8.112 ( 0.000 1.613 -2.530) 3.001 8.130 ( 0.000 1.423 -2.006) 2.459 9.071 ( 0.000 -1.047 -5.626) 5.722 9.155 ( 0.000 7.136 -8.033) 10.745 ======================= Grid point 172 (57/225) ======================= q-point: ( 0.11 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 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.829 20.490 26.773) 33.724 1.853 ( 15.351 28.363 19.044) 37.454 2.843 ( 31.795 16.071 40.945) 54.274 4.247 ( 1.594 -12.457 21.606) 24.991 4.511 ( 2.488 -6.419 5.526) 8.828 4.796 ( -0.085 4.233 12.866) 13.545 4.939 ( -6.379 1.954 3.813) 7.684 5.002 ( -3.993 0.502 16.168) 16.661 6.163 ( 0.128 3.326 17.224) 17.542 6.355 ( -8.376 -19.836 4.358) 21.968 6.782 ( -3.163 -4.052 3.704) 6.335 7.388 ( -16.984 -10.743 16.143) 25.777 7.614 ( 0.638 3.559 2.659) 4.489 7.893 ( 2.521 5.779 0.940) 6.375 8.106 ( -1.186 1.229 -1.578) 2.326 8.387 ( 10.667 -8.110 -3.318) 13.805 9.030 ( -1.958 -1.575 -5.751) 6.276 9.210 ( 3.080 3.666 -9.337) 10.493 ======================= Grid point 173 (58/225) ======================= q-point: ( 0.22 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 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 21.342 9.541 14.900) 27.722 2.275 ( 24.107 22.569 12.564) 35.333 3.518 ( 31.314 12.639 30.280) 45.357 4.273 ( -0.054 -8.560 22.488) 24.062 4.538 ( -2.738 -7.172 4.173) 8.738 4.721 ( -7.184 3.913 1.722) 8.360 4.844 ( -0.721 1.954 17.370) 17.494 4.927 ( -0.706 0.691 14.543) 14.576 6.066 ( -12.754 -16.195 4.732) 21.151 6.231 ( 0.117 -0.575 17.260) 17.270 6.674 ( -7.862 2.695 6.251) 10.400 7.010 ( -16.631 -4.771 24.139) 29.699 7.728 ( 7.570 3.705 -0.864) 8.472 7.986 ( 5.583 -0.872 -0.517) 5.674 8.099 ( 0.805 3.329 -2.053) 3.993 8.501 ( 0.979 -1.050 -4.665) 4.881 9.021 ( 1.215 -6.029 -6.685) 9.084 9.248 ( 0.534 1.322 -10.382) 10.480 ======================= Grid point 174 (59/225) ======================= q-point: ( 0.33 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 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 29.398 2.872 5.327) 30.015 2.795 ( 25.796 16.543 8.070) 31.690 3.937 ( 1.262 3.596 11.500) 12.115 4.187 ( -9.267 1.007 19.959) 22.028 4.426 ( 0.101 -3.989 8.000) 8.939 4.626 ( -1.923 0.922 8.173) 8.447 4.886 ( 5.511 -2.754 18.152) 19.169 5.054 ( 12.849 4.581 14.652) 20.019 5.759 ( -15.670 -16.865 5.685) 23.713 6.248 ( -1.931 4.287 13.145) 13.960 6.459 ( -10.762 5.308 12.687) 17.463 6.731 ( -10.681 -2.594 25.572) 27.834 7.888 ( 7.610 2.767 -1.817) 8.299 8.107 ( 5.307 -1.799 -0.697) 5.646 8.129 ( 2.171 0.820 -3.164) 3.924 8.461 ( -4.074 1.821 -3.772) 5.843 9.069 ( 3.029 -7.149 -7.910) 11.084 9.236 ( -1.499 -0.680 -10.249) 10.380 ======================= Grid point 175 (60/225) ======================= q-point: ( 0.44 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 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 26.812 0.755 0.931) 26.839 3.273 ( 15.753 11.017 2.690) 19.410 3.686 ( -13.579 0.001 8.509) 16.025 3.874 ( -19.167 6.386 13.410) 24.248 4.532 ( 4.935 -4.160 9.944) 11.855 4.600 ( -1.863 -1.757 10.462) 10.771 5.087 ( 12.924 -7.827 16.233) 22.176 5.322 ( -1.445 -1.174 16.772) 16.875 5.551 ( 8.901 -1.117 7.498) 11.692 5.964 ( -21.473 10.434 8.200) 25.243 6.431 ( 4.516 -0.013 22.733) 23.177 6.553 ( -7.156 -1.250 24.156) 25.225 8.028 ( 5.831 2.073 -2.675) 6.742 8.114 ( -2.284 2.159 -3.169) 4.463 8.243 ( 6.088 -2.871 -1.849) 6.980 8.360 ( -5.386 0.293 -2.726) 6.044 9.133 ( 3.097 -5.409 -8.823) 10.803 9.193 ( -2.622 -3.000 -9.589) 10.384 ======================= Grid point 180 (61/225) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 0.000 20.616 29.186) 35.733 2.264 ( 0.000 26.629 23.109) 35.258 3.064 ( 0.000 43.229 24.756) 49.816 3.897 ( 0.000 -18.479 21.856) 28.621 4.302 ( 0.000 -10.393 6.153) 12.078 4.891 ( 0.000 4.208 16.258) 16.794 5.052 ( 0.000 0.378 17.487) 17.491 5.064 ( 0.000 4.392 2.299) 4.957 6.052 ( 0.000 -17.979 2.732) 18.185 6.277 ( 0.000 6.301 19.708) 20.691 6.518 ( 0.000 -19.760 3.963) 20.153 7.198 ( 0.000 -20.864 21.834) 30.200 7.719 ( 0.000 6.714 2.036) 7.016 8.107 ( 0.000 12.386 -1.853) 12.523 8.122 ( 0.000 -0.545 -1.215) 1.332 8.207 ( 0.000 5.690 -2.717) 6.305 9.042 ( 0.000 -1.728 -6.869) 7.083 9.179 ( 0.000 -2.933 -7.211) 7.784 ======================= Grid point 181 (62/225) ======================= q-point: ( 0.11 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -3.116 24.928 23.961) 34.716 2.427 ( 11.432 25.275 21.243) 34.940 3.365 ( 23.792 32.588 24.129) 47.013 3.935 ( 3.621 -17.564 21.658) 28.119 4.333 ( 2.698 -9.523 6.607) 11.900 4.877 ( -1.605 3.535 14.303) 14.821 5.006 ( -4.063 4.436 6.423) 8.800 5.019 ( -4.090 1.755 14.553) 15.219 5.935 ( -10.075 -18.772 3.064) 21.524 6.277 ( 0.116 5.511 19.575) 20.336 6.572 ( 3.767 -15.830 5.407) 17.147 7.085 ( -9.512 -16.073 23.170) 29.761 7.734 ( 2.462 7.259 0.364) 7.674 8.028 ( -3.886 4.358 -1.105) 5.943 8.174 ( 2.368 6.867 -2.441) 7.663 8.345 ( 9.802 2.347 -3.310) 10.609 8.991 ( -4.221 -2.241 -6.478) 8.050 9.197 ( 0.974 -4.196 -7.984) 9.072 ======================= Grid point 182 (63/225) ======================= q-point: ( 0.22 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 12.811 21.471 14.302) 28.804 2.736 ( 18.222 21.742 17.052) 33.099 3.847 ( 18.890 13.315 17.799) 29.171 4.049 ( 8.431 -10.179 22.686) 26.255 4.361 ( -2.590 -8.388 5.275) 10.242 4.812 ( -4.467 3.790 7.238) 9.312 4.887 ( -6.892 2.934 14.393) 16.226 4.990 ( 4.393 7.026 14.100) 16.354 5.688 ( -13.225 -18.257 4.860) 23.062 6.287 ( 0.981 4.032 19.323) 19.764 6.613 ( -0.671 -8.159 8.815) 12.030 6.873 ( -10.483 -8.718 21.790) 25.704 7.823 ( 5.754 5.165 -0.603) 7.756 7.981 ( -0.020 0.545 -0.524) 0.756 8.210 ( 1.109 7.539 -3.052) 8.209 8.512 ( 4.924 2.236 -4.770) 7.211 8.904 ( -3.046 -5.616 -6.004) 8.767 9.200 ( -0.863 -5.765 -8.984) 10.709 ======================= Grid point 183 (64/225) ======================= q-point: ( 0.33 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 23.225 13.785 6.203) 27.711 3.146 ( 20.979 17.280 13.564) 30.376 4.000 ( -4.985 -0.248 13.544) 14.434 4.170 ( -7.067 -4.598 9.428) 12.648 4.302 ( 7.066 -4.129 11.889) 14.434 4.679 ( -7.342 3.059 7.004) 10.598 4.807 ( -0.075 -3.939 15.118) 15.623 5.255 ( 19.718 15.478 15.542) 29.494 5.414 ( -12.817 -16.274 7.305) 21.965 6.315 ( 1.114 2.796 17.608) 17.863 6.526 ( -8.141 0.046 10.438) 13.237 6.665 ( -9.093 -3.772 23.474) 25.455 7.952 ( 6.470 2.778 -1.040) 7.117 8.038 ( 5.360 -2.183 -1.131) 5.897 8.215 ( -0.737 5.793 -3.028) 6.578 8.505 ( -5.060 2.640 -4.332) 7.166 8.910 ( 3.274 -8.308 -6.685) 11.154 9.161 ( -2.857 -6.618 -9.234) 11.715 ======================= Grid point 184 (65/225) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( 25.114 8.077 2.109) 26.465 3.512 ( 3.144 11.921 4.737) 13.207 3.728 ( -5.147 4.013 12.449) 14.056 3.989 ( -13.822 3.216 17.739) 22.717 4.420 ( 5.780 -5.402 4.749) 9.227 4.549 ( -6.218 -3.405 6.116) 9.363 4.910 ( 9.490 -9.192 15.421) 20.307 5.143 ( -12.456 -11.914 13.006) 21.593 5.729 ( 23.515 14.155 11.106) 29.608 6.168 ( -17.788 9.102 7.135) 21.217 6.433 ( 2.465 0.264 23.215) 23.347 6.521 ( -5.490 -1.778 24.482) 25.153 8.076 ( 5.438 2.129 -1.889) 6.137 8.156 ( 0.395 0.928 -2.994) 3.160 8.201 ( 4.438 0.072 -1.723) 4.761 8.360 ( -8.175 -0.231 -3.113) 8.751 8.997 ( 4.618 -7.578 -7.808) 11.820 9.088 ( -4.118 -7.055 -8.728) 11.954 ======================= Grid point 189 (66/225) ======================= q-point: ( 0.00 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 0.000 18.906 30.226) 35.652 2.805 ( 0.000 25.542 16.258) 30.277 3.501 ( 0.000 -19.870 24.581) 31.608 3.656 ( 0.000 -1.047 12.243) 12.288 4.357 ( 0.000 28.928 9.508) 30.451 4.955 ( 0.000 1.982 17.394) 17.507 5.064 ( 0.000 1.118 18.613) 18.647 5.197 ( 0.000 8.633 1.135) 8.707 5.725 ( 0.000 -14.630 0.622) 14.643 5.985 ( 0.000 -30.518 5.847) 31.073 6.436 ( 0.000 7.612 21.659) 22.957 6.844 ( 0.000 -14.085 23.806) 27.661 7.874 ( 0.000 7.539 0.486) 7.555 8.089 ( 0.000 -2.740 -0.472) 2.780 8.324 ( 0.000 8.144 -3.455) 8.847 8.335 ( 0.000 6.051 -2.929) 6.723 9.007 ( 0.000 -1.398 -7.740) 7.865 9.087 ( 0.000 -5.196 -6.740) 8.510 ======================= Grid point 190 (67/225) ======================= q-point: ( 0.11 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 0.121 23.415 22.514) 32.483 2.904 ( 8.956 22.480 19.578) 31.126 3.543 ( 3.915 -19.500 22.387) 29.946 3.737 ( 7.228 -7.686 13.704) 17.295 4.433 ( 5.708 26.627 8.499) 28.528 4.928 ( -2.859 1.143 15.759) 16.057 5.045 ( -1.809 2.372 18.176) 18.420 5.173 ( -1.155 11.208 2.631) 11.570 5.582 ( -10.206 -15.991 2.732) 19.166 6.119 ( 9.176 -25.261 5.352) 27.404 6.430 ( -0.387 6.463 21.743) 22.687 6.794 ( -4.433 -12.201 24.167) 27.433 7.880 ( 0.996 6.717 -0.017) 6.790 8.050 ( -3.198 -1.172 -0.657) 3.469 8.348 ( 2.652 8.363 -3.630) 9.494 8.425 ( 6.808 4.286 -3.345) 8.712 8.948 ( -5.394 -1.483 -7.282) 9.183 9.076 ( -1.235 -6.827 -7.023) 9.872 ======================= Grid point 191 (68/225) ======================= q-point: ( 0.22 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 8.206 24.456 13.567) 29.146 3.150 ( 14.629 19.125 19.310) 30.865 3.650 ( 6.350 -18.757 17.824) 26.643 3.919 ( 9.600 -14.615 16.445) 24.004 4.470 ( -3.982 16.056 3.757) 16.963 4.834 ( -6.215 -1.315 11.325) 12.985 4.959 ( -6.865 4.002 14.585) 16.609 5.247 ( 5.791 8.595 6.492) 12.229 5.390 ( -3.921 -1.636 9.471) 10.380 6.282 ( 5.617 -14.560 7.662) 17.386 6.436 ( 1.359 0.447 20.386) 20.436 6.686 ( -5.596 -8.622 24.156) 26.252 7.921 ( 2.836 4.201 -0.590) 5.103 7.995 ( -1.251 0.404 -0.847) 1.564 8.387 ( 0.428 9.130 -3.969) 9.964 8.579 ( 7.166 3.288 -4.454) 9.055 8.802 ( -8.317 -3.515 -6.150) 10.925 9.037 ( -2.343 -9.530 -7.462) 12.328 ======================= Grid point 192 (69/225) ======================= q-point: ( 0.33 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( 16.297 19.672 7.159) 26.530 3.479 ( 16.779 15.124 17.680) 28.685 3.797 ( 7.637 -16.848 14.924) 23.768 4.031 ( -3.847 -9.103 13.041) 16.362 4.356 ( -1.598 7.485 4.831) 9.051 4.677 ( -9.102 -4.753 4.535) 11.225 4.794 ( -7.883 3.883 13.956) 16.493 5.120 ( -10.023 -12.426 10.312) 19.006 5.653 ( 19.126 22.143 11.545) 31.455 6.344 ( 1.173 -2.912 12.478) 12.866 6.463 ( -0.077 -3.607 16.968) 17.347 6.575 ( -5.174 -4.801 23.765) 24.791 7.986 ( 3.964 1.382 -0.602) 4.241 8.030 ( 4.460 0.258 -1.730) 4.791 8.354 ( -3.663 7.581 -3.508) 9.121 8.567 ( -9.670 2.596 -4.778) 11.094 8.754 ( 5.139 -5.634 -5.590) 9.455 8.986 ( -2.569 -9.900 -7.680) 12.790 ======================= Grid point 193 (70/225) ======================= q-point: ( 0.44 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.341 ( 19.960 13.136 3.835) 24.200 3.731 ( -12.102 8.785 5.628) 15.978 3.824 ( 6.439 3.620 16.131) 17.742 3.924 ( 2.426 -8.439 17.872) 19.913 4.388 ( 0.910 1.602 6.540) 6.795 4.476 ( -8.858 -2.931 0.529) 9.346 4.741 ( 4.552 -6.105 14.197) 16.111 4.912 ( -10.039 -10.356 13.930) 20.052 6.033 ( 16.826 14.409 8.803) 23.837 6.300 ( -7.923 3.046 6.759) 10.850 6.442 ( 0.353 0.534 23.572) 23.581 6.485 ( -3.327 -1.649 24.789) 25.065 8.102 ( 6.810 0.891 -1.527) 7.036 8.155 ( 7.405 -0.491 -2.529) 7.840 8.247 ( -6.004 3.361 -2.341) 7.268 8.352 ( -10.419 -0.737 -3.293) 10.952 8.856 ( 4.329 -5.336 -6.649) 9.561 8.930 ( -3.047 -7.621 -7.391) 11.045 ======================= Grid point 198 (71/225) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( 0.000 -16.462 23.545) 28.730 3.026 ( 0.000 16.462 23.545) 28.730 3.357 ( 0.000 -18.131 16.559) 24.555 3.357 ( 0.000 18.131 16.559) 24.555 4.936 ( 0.000 -8.821 13.496) 16.123 4.936 ( 0.000 8.821 13.496) 16.123 5.246 ( 0.000 -22.298 11.480) 25.080 5.246 ( 0.000 22.298 11.480) 25.080 5.477 ( 0.000 -4.400 1.371) 4.609 5.477 ( 0.000 4.400 1.371) 4.609 6.609 ( 0.000 -9.630 23.053) 24.983 6.609 ( 0.000 9.630 23.053) 24.983 8.007 ( 0.000 -5.377 0.019) 5.377 8.007 ( 0.000 5.377 0.019) 5.377 8.409 ( 0.000 -0.173 -3.330) 3.334 8.409 ( 0.000 0.173 -3.330) 3.334 9.007 ( 0.000 -1.965 -7.447) 7.702 9.007 ( 0.000 1.965 -7.447) 7.702 ======================= Grid point 200 (72/225) ======================= q-point: ( 0.11 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( 4.060 -18.756 20.197) 27.860 3.070 ( 4.060 18.756 20.197) 27.860 3.406 ( 5.113 -18.283 18.037) 26.187 3.406 ( 5.113 18.283 18.037) 26.187 4.886 ( -4.807 -8.649 10.891) 14.714 4.886 ( -4.807 8.649 10.891) 14.714 5.198 ( -4.413 -14.266 9.731) 17.823 5.198 ( -4.413 14.266 9.731) 17.823 5.580 ( 9.383 -23.276 5.239) 25.637 5.580 ( 9.383 23.276 5.239) 25.637 6.585 ( -2.092 -8.714 23.346) 25.007 6.585 ( -2.092 8.714 23.346) 25.007 7.994 ( -0.968 -4.303 -0.293) 4.420 7.994 ( -0.968 4.303 -0.293) 4.420 8.461 ( 4.448 -1.870 -3.648) 6.049 8.461 ( 4.448 1.870 -3.648) 6.049 8.961 ( -4.307 -3.426 -7.201) 9.063 8.961 ( -4.307 3.426 -7.201) 9.063 ======================= Grid point 202 (73/225) ======================= q-point: ( 0.22 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 7.388 -21.865 13.444) 26.709 3.186 ( 7.388 21.865 13.444) 26.709 3.571 ( 10.569 -17.596 20.409) 28.946 3.571 ( 10.569 17.596 20.409) 28.946 4.740 ( -9.262 -8.922 5.144) 13.851 4.740 ( -9.262 8.922 5.144) 13.851 5.079 ( -6.998 -8.748 11.608) 16.132 5.079 ( -6.998 8.748 11.608) 16.132 5.824 ( 13.349 -26.223 7.503) 30.367 5.824 ( 13.349 26.223 7.503) 30.367 6.535 ( -2.568 -6.459 23.934) 24.923 6.535 ( -2.568 6.459 23.934) 24.923 7.983 ( 0.287 -1.787 -0.814) 1.984 7.983 ( 0.287 1.787 -0.814) 1.984 8.551 ( 2.938 -6.224 -4.373) 8.154 8.551 ( 2.938 6.224 -4.373) 8.154 8.848 ( -5.744 -7.842 -6.520) 11.705 8.848 ( -5.744 7.842 -6.520) 11.705 ======================= Grid point 204 (74/225) ======================= q-point: ( 0.33 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 11.306 -20.603 8.431) 24.967 3.379 ( 11.306 20.603 8.431) 24.967 3.797 ( 9.868 -13.246 20.809) 26.568 3.797 ( 9.868 13.246 20.809) 26.568 4.532 ( -9.756 -8.753 0.942) 13.141 4.532 ( -9.756 8.753 0.942) 13.141 4.915 ( -8.818 -7.843 13.672) 18.061 4.915 ( -8.818 7.843 13.672) 18.061 6.087 ( 11.500 -19.144 7.402) 23.527 6.087 ( 11.500 19.144 7.402) 23.527 6.488 ( -1.933 -3.626 24.394) 24.737 6.488 ( -1.933 3.626 24.394) 24.737 8.019 ( 3.417 -1.408 -1.307) 3.919 8.019 ( 3.417 1.408 -1.307) 3.919 8.508 ( -7.416 -7.126 -4.289) 11.143 8.508 ( -7.416 7.126 -4.289) 11.143 8.793 ( 0.712 -8.059 -6.122) 10.145 8.793 ( 0.712 8.059 -6.122) 10.145 ======================= Grid point 206 (75/225) ======================= q-point: ( 0.44 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( 11.787 -14.360 5.633) 19.413 3.629 ( 11.787 14.360 5.633) 19.413 3.874 ( -3.863 -2.717 16.705) 17.360 3.874 ( -3.863 2.717 16.705) 17.360 4.425 ( 0.273 -2.585 3.956) 4.733 4.425 ( 0.273 2.585 3.956) 4.733 4.739 ( -6.955 -5.798 13.600) 16.339 4.739 ( -6.955 5.798 13.600) 16.339 6.262 ( 4.833 -7.100 6.728) 10.910 6.262 ( 4.833 7.100 6.728) 10.910 6.457 ( -0.997 -1.107 24.690) 24.735 6.457 ( -0.997 1.107 24.690) 24.735 8.130 ( 7.448 -1.716 -2.009) 7.903 8.130 ( 7.448 1.716 -2.009) 7.903 8.316 ( -9.980 -2.916 -2.996) 10.820 8.316 ( -9.980 2.916 -2.996) 10.820 8.820 ( 0.990 -2.257 -6.346) 6.808 8.820 ( 0.990 2.257 -6.346) 6.808 ======================= Grid point 243 (76/225) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 0.000 24.150) 24.150 2.252 ( 0.000 0.000 31.807) 31.807 3.283 ( 0.000 0.000 47.442) 47.442 4.688 ( 0.000 0.000 8.446) 8.446 4.874 ( 0.000 0.000 25.393) 25.393 4.895 ( 0.000 0.000 3.399) 3.399 5.141 ( 0.000 0.000 12.838) 12.838 5.387 ( 0.000 0.000 17.322) 17.322 6.480 ( 0.000 0.000 18.001) 18.001 6.724 ( 0.000 0.000 2.091) 2.091 6.954 ( 0.000 0.000 3.121) 3.121 7.424 ( 0.000 0.000 -1.230) 1.230 7.564 ( 0.000 0.000 -3.056) 3.056 8.042 ( 0.000 0.000 -2.494) 2.494 8.069 ( 0.000 0.000 -2.479) 2.479 8.470 ( 0.000 0.000 -5.928) 5.928 8.950 ( 0.000 0.000 2.933) 2.933 8.970 ( 0.000 0.000 -5.928) 5.928 ======================= Grid point 244 (77/225) ======================= q-point: ( 0.11 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 15.016 0.000 20.465) 25.383 2.148 ( -4.810 0.000 29.327) 29.719 3.576 ( 23.355 0.000 42.166) 48.202 4.718 ( 2.708 0.000 8.142) 8.581 4.844 ( -5.611 0.000 1.334) 5.767 4.877 ( -0.040 0.000 25.347) 25.347 5.137 ( 0.562 0.000 15.734) 15.744 5.322 ( -5.908 0.000 15.871) 16.935 6.453 ( -2.049 0.000 13.798) 13.950 6.752 ( 2.007 0.000 7.525) 7.788 6.803 ( -12.765 0.000 3.930) 13.357 7.472 ( 3.454 0.000 -1.172) 3.648 7.623 ( 2.957 0.000 -1.095) 3.153 7.964 ( -4.297 0.000 3.823) 5.752 8.050 ( -1.454 0.000 -2.271) 2.697 8.465 ( -0.719 0.000 -5.582) 5.628 8.955 ( 0.288 0.000 -2.088) 2.108 8.979 ( 0.831 0.000 -6.372) 6.426 ======================= Grid point 245 (78/225) ======================= q-point: ( 0.22 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 22.208 0.000 13.257) 25.864 2.205 ( 11.454 0.000 17.860) 21.217 4.049 ( 18.088 0.000 28.665) 33.895 4.689 ( -6.563 0.000 5.439) 8.524 4.752 ( -3.755 0.000 8.925) 9.682 4.847 ( -1.536 0.000 21.379) 21.434 5.190 ( 4.894 0.000 19.123) 19.739 5.209 ( -2.176 0.000 14.191) 14.357 6.407 ( -2.819 0.000 9.568) 9.975 6.493 ( -16.664 0.000 5.753) 17.629 6.783 ( 0.928 0.000 16.071) 16.098 7.440 ( -8.420 0.000 11.400) 14.173 7.675 ( 5.308 0.000 -0.151) 5.310 7.997 ( 6.217 0.000 0.914) 6.284 8.025 ( -0.690 0.000 -2.631) 2.720 8.433 ( -2.414 0.000 -4.462) 5.073 8.959 ( 0.155 0.000 -8.539) 8.540 9.001 ( 1.157 0.000 -7.498) 7.586 ======================= Grid point 246 (79/225) ======================= q-point: ( 0.33 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 24.065 0.000 5.424) 24.669 2.665 ( 22.877 0.000 6.302) 23.729 4.098 ( -11.209 0.000 5.421) 12.451 4.461 ( -20.892 0.000 9.698) 23.034 4.741 ( 8.778 0.000 19.303) 21.205 4.872 ( 1.666 0.000 14.318) 14.415 5.281 ( 8.053 0.000 14.814) 16.861 5.364 ( 12.907 0.000 23.708) 26.994 6.142 ( -17.143 0.000 8.067) 18.946 6.304 ( -8.133 0.000 10.449) 13.242 6.811 ( 2.535 0.000 22.157) 22.302 7.236 ( -10.026 0.000 20.616) 22.925 7.808 ( 6.721 0.000 -2.813) 7.286 8.021 ( -0.028 0.000 -4.150) 4.150 8.134 ( 6.190 0.000 -1.558) 6.383 8.371 ( -3.344 0.000 -3.009) 4.499 8.966 ( 0.675 0.000 -11.386) 11.406 9.018 ( 0.334 0.000 -8.857) 8.863 ======================= Grid point 247 (80/225) ======================= q-point: ( 0.44 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 19.214 0.000 -2.472) 19.372 3.086 ( 16.049 0.000 -0.418) 16.054 3.833 ( -9.213 0.000 6.163) 11.084 3.995 ( -21.792 0.000 7.502) 23.047 4.866 ( 3.041 0.000 16.079) 16.364 4.891 ( 0.072 0.000 14.626) 14.626 5.500 ( 12.762 0.000 13.930) 18.892 5.689 ( 14.002 0.000 24.724) 28.413 5.815 ( -11.404 0.000 9.461) 14.817 6.062 ( -15.063 0.000 16.374) 22.249 6.900 ( 5.980 0.000 23.533) 24.280 7.047 ( -8.286 0.000 23.131) 24.570 7.931 ( 5.020 0.000 -4.411) 6.682 8.005 ( -2.036 0.000 -5.193) 5.578 8.237 ( 3.889 0.000 -2.154) 4.446 8.305 ( -3.102 0.000 -2.160) 3.780 8.987 ( 1.279 0.000 -11.442) 11.514 9.012 ( -0.894 0.000 -10.257) 10.296 ======================= Grid point 252 (81/225) ======================= q-point: ( 0.00 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 0.000 32.004 18.084) 36.760 2.393 ( 0.000 13.218 29.374) 32.211 3.373 ( 0.000 9.531 45.848) 46.828 4.623 ( 0.000 -6.156 8.496) 10.492 4.670 ( 0.000 -14.153 21.746) 25.946 4.956 ( 0.000 3.086 2.813) 4.176 5.224 ( 0.000 5.512 17.757) 18.593 5.394 ( 0.000 0.684 17.470) 17.483 6.513 ( 0.000 -17.382 3.671) 17.766 6.537 ( 0.000 5.255 18.139) 18.885 6.875 ( 0.000 -8.000 3.996) 8.942 7.472 ( 0.000 3.716 -1.076) 3.868 7.688 ( 0.000 8.527 -3.407) 9.183 8.054 ( 0.000 1.497 -3.085) 3.429 8.094 ( 0.000 2.167 -1.475) 2.622 8.214 ( 0.000 -16.402 5.959) 17.450 8.946 ( 0.000 -2.266 -6.661) 7.036 9.041 ( 0.000 3.882 -3.388) 5.153 ======================= Grid point 253 (82/225) ======================= q-point: ( 0.11 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 7.017 26.613 18.537) 33.182 2.297 ( -1.853 14.410 25.488) 29.338 3.665 ( 22.909 9.116 40.164) 47.128 4.633 ( 1.251 -9.124 10.093) 13.663 4.715 ( 3.357 -10.299 20.354) 23.057 4.891 ( -6.003 3.002 2.179) 7.057 5.218 ( -0.320 5.136 18.667) 19.364 5.331 ( -5.783 0.955 16.034) 17.072 6.391 ( -8.338 -13.261 6.017) 16.780 6.574 ( 0.198 -0.964 15.951) 15.981 6.864 ( -0.773 -2.362 5.546) 6.078 7.506 ( 1.719 1.962 0.218) 2.618 7.675 ( -1.895 3.393 0.739) 3.956 7.952 ( -3.418 0.178 3.703) 5.042 8.076 ( -1.148 1.860 -1.277) 2.531 8.326 ( 5.918 -7.808 -2.616) 10.140 8.916 ( -2.195 -2.651 -5.468) 6.460 9.050 ( 0.443 2.787 -6.457) 7.047 ======================= Grid point 254 (83/225) ======================= q-point: ( 0.22 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 9.686 9.921 18.097) 22.798 2.512 ( 18.054 21.893 11.477) 30.610 4.110 ( 15.543 5.867 26.077) 30.920 4.632 ( -3.227 -7.344 6.538) 10.349 4.748 ( -1.516 -6.309 23.099) 23.993 4.794 ( -0.402 3.486 7.368) 8.161 5.180 ( -3.807 0.128 14.531) 15.022 5.255 ( 2.468 2.876 18.464) 18.849 6.184 ( -11.674 -16.282 7.779) 21.492 6.550 ( -2.499 3.509 12.372) 13.101 6.843 ( -1.349 2.471 12.941) 13.244 7.415 ( -9.485 -3.012 14.476) 17.567 7.711 ( 5.697 3.573 -0.628) 6.754 7.980 ( 4.426 -0.668 -0.018) 4.476 8.060 ( -0.247 2.712 -1.707) 3.214 8.401 ( 1.195 -1.699 -5.055) 5.465 8.882 ( -0.675 -4.763 -6.658) 8.214 9.050 ( -0.531 1.194 -9.305) 9.396 ======================= Grid point 255 (84/225) ======================= q-point: ( 0.33 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 21.678 4.079 7.419) 23.273 2.923 ( 20.824 18.461 5.035) 28.281 4.111 ( -12.456 1.517 5.576) 13.731 4.518 ( -17.930 5.010 10.351) 21.301 4.666 ( 5.203 -8.544 15.048) 18.070 4.862 ( 2.744 -0.125 16.793) 17.017 5.217 ( 6.841 -4.935 15.708) 17.829 5.428 ( 14.940 5.323 21.376) 26.617 5.926 ( -13.149 -14.168 11.403) 22.442 6.444 ( -8.785 7.401 9.038) 14.616 6.833 ( 1.300 1.838 21.710) 21.826 7.214 ( -9.332 -2.078 21.615) 23.635 7.843 ( 6.491 3.219 -2.607) 7.700 8.052 ( 0.405 2.421 -4.329) 4.976 8.096 ( 5.213 -2.604 -0.418) 5.842 8.381 ( -2.809 0.819 -4.004) 4.960 8.893 ( 1.568 -5.535 -9.231) 10.877 9.029 ( -1.514 -0.768 -10.332) 10.471 ======================= Grid point 256 (85/225) ======================= q-point: ( 0.44 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 22.098 2.122 0.178) 22.200 3.271 ( 6.925 11.662 -2.087) 13.723 3.856 ( -4.849 3.175 7.762) 9.687 4.094 ( -20.922 8.592 7.724) 23.900 4.774 ( 4.755 -8.257 13.507) 16.529 4.854 ( -2.767 -4.226 14.400) 15.260 5.410 ( 11.159 -7.197 16.391) 21.095 5.657 ( -12.793 -10.068 14.774) 21.985 5.806 ( 19.759 7.931 19.301) 28.737 6.183 ( -16.221 8.528 13.686) 22.873 6.905 ( 5.379 0.534 23.863) 24.468 7.040 ( -7.635 -0.654 23.649) 24.860 7.962 ( 4.889 2.799 -3.933) 6.871 8.035 ( -2.153 2.692 -4.728) 5.851 8.206 ( 5.134 -2.499 -1.745) 5.970 8.304 ( -4.385 -0.315 -2.743) 5.182 8.937 ( 2.527 -4.398 -10.481) 11.644 8.989 ( -2.348 -2.733 -10.598) 11.194 ======================= Grid point 261 (86/225) ======================= q-point: ( 0.00 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 0.000 28.894 15.390) 32.737 2.742 ( 0.000 19.949 24.093) 31.280 3.708 ( 0.000 23.240 36.798) 43.523 4.346 ( 0.000 -17.196 22.199) 28.080 4.464 ( 0.000 -7.781 9.868) 12.567 5.044 ( 0.000 5.795 2.022) 6.138 5.318 ( 0.000 3.562 19.649) 19.969 5.413 ( 0.000 1.163 17.865) 17.903 6.133 ( 0.000 -18.516 5.386) 19.284 6.585 ( 0.000 -13.876 7.464) 15.756 6.706 ( 0.000 4.042 17.701) 18.157 7.470 ( 0.000 -7.362 6.079) 9.547 7.774 ( 0.000 2.733 2.098) 3.446 8.085 ( 0.000 0.744 -2.695) 2.796 8.103 ( 0.000 6.023 2.197) 6.411 8.165 ( 0.000 5.224 -0.886) 5.298 8.887 ( 0.000 -3.207 -8.367) 8.961 9.047 ( 0.000 -2.931 -5.601) 6.322 ======================= Grid point 262 (87/225) ======================= q-point: ( 0.11 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -8.123 21.022 23.710) 32.712 2.769 ( 8.288 28.479 13.738) 32.688 3.945 ( 17.844 16.622 31.622) 39.933 4.360 ( 2.250 -15.444 18.895) 24.507 4.521 ( 4.189 -8.012 13.216) 16.012 4.989 ( -4.433 6.800 2.714) 8.559 5.299 ( -1.574 2.723 19.121) 19.378 5.360 ( -5.094 1.876 16.565) 17.431 6.034 ( -8.152 -18.091 7.129) 21.085 6.604 ( 0.708 -5.957 9.613) 11.331 6.753 ( 4.200 -1.477 15.725) 16.343 7.440 ( -3.895 -9.162 11.127) 14.931 7.752 ( -0.094 5.655 1.497) 5.851 8.011 ( -3.110 3.617 -0.402) 4.787 8.132 ( 1.030 5.041 -1.387) 5.328 8.280 ( 7.510 2.447 -2.891) 8.411 8.850 ( -3.300 -3.622 -7.368) 8.849 9.042 ( -0.680 -3.519 -7.109) 7.962 ======================= Grid point 263 (88/225) ======================= q-point: ( 0.22 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 3.719 19.836 17.263) 26.558 3.008 ( 14.558 25.131 10.569) 30.906 4.240 ( 8.503 1.011 19.397) 21.203 4.423 ( -1.602 -6.351 8.987) 11.121 4.584 ( 4.667 -10.119 21.380) 24.110 4.925 ( -2.180 7.736 7.324) 10.874 5.208 ( -7.868 2.459 15.557) 17.606 5.313 ( 4.817 3.554 16.679) 17.720 5.851 ( -9.038 -14.819 11.885) 21.037 6.604 ( -0.737 -0.412 10.247) 10.282 6.835 ( 2.915 -1.606 16.558) 16.889 7.311 ( -7.694 -6.870 19.157) 21.757 7.807 ( 4.846 5.355 -0.882) 7.275 7.977 ( 0.072 0.251 0.208) 0.334 8.149 ( 0.556 6.400 -2.789) 7.003 8.406 ( 3.857 2.340 -5.652) 7.232 8.777 ( -2.963 -5.578 -6.386) 8.982 9.015 ( -1.905 -4.590 -9.150) 10.413 ======================= Grid point 264 (89/225) ======================= q-point: ( 0.33 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 16.380 14.543 8.581) 23.525 3.340 ( 16.750 21.489 6.041) 27.908 4.166 ( -15.044 3.503 5.238) 16.311 4.411 ( 5.686 -15.115 12.925) 20.685 4.625 ( -8.774 3.869 14.249) 17.175 4.840 ( -3.327 -2.955 12.909) 13.655 5.105 ( 0.334 -5.322 14.210) 15.177 5.535 ( 8.687 -0.984 13.091) 15.742 5.709 ( 0.902 0.299 21.039) 21.061 6.551 ( -5.476 2.616 8.620) 10.541 6.870 ( 1.291 1.609 21.877) 21.974 7.156 ( -7.104 -3.554 23.406) 24.717 7.921 ( 5.731 3.795 -2.068) 7.178 8.020 ( 4.008 -2.584 -0.527) 4.798 8.151 ( -0.414 5.512 -3.207) 6.391 8.407 ( -3.683 1.947 -5.338) 6.771 8.764 ( 1.778 -6.926 -7.579) 10.420 8.965 ( -2.932 -5.480 -10.066) 11.830 ======================= Grid point 265 (90/225) ======================= q-point: ( 0.44 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 21.247 9.801 2.210) 23.502 3.528 ( -7.515 13.090 -1.405) 15.159 3.973 ( 6.157 7.750 10.109) 14.148 4.294 ( -18.572 9.319 9.678) 22.922 4.561 ( 7.585 -11.094 10.177) 16.857 4.725 ( -7.797 -7.782 12.240) 16.467 5.233 ( 9.591 -9.981 16.797) 21.766 5.435 ( -9.434 -11.020 15.957) 21.565 6.015 ( 18.525 11.891 17.243) 27.962 6.353 ( -13.655 7.656 11.487) 19.417 6.921 ( 3.923 1.044 24.681) 25.012 7.023 ( -5.821 -0.990 24.807) 25.500 8.029 ( 4.559 3.249 -2.863) 6.288 8.091 ( -0.322 1.848 -3.347) 3.837 8.164 ( 4.334 -0.630 -1.890) 4.770 8.292 ( -6.693 -0.705 -3.537) 7.602 8.824 ( 3.567 -6.298 -9.223) 11.724 8.898 ( -3.528 -5.956 -10.000) 12.162 ======================= Grid point 270 (91/225) ======================= q-point: ( 0.00 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.145 ( 0.000 18.198 19.299) 26.526 3.155 ( 0.000 19.506 18.272) 26.727 3.975 ( 0.000 -6.314 19.125) 20.140 3.995 ( 0.000 -16.614 23.948) 29.147 4.613 ( 0.000 29.031 16.470) 33.377 5.190 ( 0.000 8.092 3.312) 8.744 5.368 ( 0.000 1.405 18.109) 18.164 5.438 ( 0.000 1.250 17.487) 17.531 5.791 ( 0.000 -14.671 6.668) 16.115 6.142 ( 0.000 -26.492 9.955) 28.300 6.862 ( 0.000 8.476 19.916) 21.644 7.250 ( 0.000 -11.433 15.890) 19.575 7.885 ( 0.000 6.575 0.475) 6.592 8.073 ( 0.000 -1.978 -1.399) 2.423 8.263 ( 0.000 7.328 -2.164) 7.641 8.288 ( 0.000 5.869 -1.067) 5.965 8.831 ( 0.000 -1.853 -9.753) 9.927 8.948 ( 0.000 -6.058 -6.741) 9.063 ======================= Grid point 271 (92/225) ======================= q-point: ( 0.11 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( -5.196 20.701 19.160) 28.681 3.271 ( 7.434 19.859 15.440) 26.231 3.958 ( 0.124 -14.551 19.180) 24.075 4.114 ( 9.077 -12.206 22.208) 26.918 4.653 ( 1.235 22.156 13.124) 25.780 5.154 ( -3.857 6.914 6.192) 10.051 5.339 ( -1.043 2.857 13.877) 14.206 5.404 ( -3.306 2.432 16.938) 17.428 5.718 ( -4.510 -11.493 11.844) 17.109 6.259 ( 8.775 -22.955 8.879) 26.130 6.863 ( 0.236 7.753 20.461) 21.882 7.225 ( -2.359 -10.513 17.905) 20.896 7.881 ( 0.142 6.252 0.147) 6.256 8.036 ( -2.971 -0.816 -0.867) 3.201 8.279 ( 1.705 7.769 -2.864) 8.454 8.362 ( 5.629 4.310 -2.507) 7.520 8.785 ( -4.330 -2.160 -8.927) 10.155 8.929 ( -1.864 -6.915 -7.334) 10.251 ======================= Grid point 272 (93/225) ======================= q-point: ( 0.22 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 1.718 22.673 14.795) 27.128 3.468 ( 11.712 17.907 11.911) 24.488 3.989 ( 2.996 -15.386 16.415) 22.697 4.327 ( 10.277 -14.603 21.990) 28.327 4.570 ( -8.464 11.898 5.882) 15.742 4.990 ( -11.564 -3.801 5.015) 13.165 5.272 ( -7.940 4.100 16.503) 18.767 5.420 ( 3.561 2.549 11.443) 12.253 5.695 ( 5.219 5.359 19.496) 20.882 6.429 ( 6.799 -15.965 8.413) 19.285 6.879 ( 1.408 5.372 21.907) 22.600 7.159 ( -3.889 -7.671 21.713) 23.354 7.907 ( 2.405 4.122 -0.784) 4.836 7.982 ( -1.576 0.050 -0.258) 1.598 8.305 ( 0.296 8.300 -3.899) 9.175 8.482 ( 5.157 4.143 -5.045) 8.320 8.667 ( -6.492 -4.370 -7.056) 10.537 8.878 ( -2.867 -8.411 -8.223) 12.107 ======================= Grid point 273 (94/225) ======================= q-point: ( 0.33 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 11.086 19.949 8.783) 24.454 3.737 ( 13.929 13.301 7.740) 20.757 4.050 ( -0.506 -12.004 9.828) 15.522 4.292 ( -7.966 3.440 12.731) 15.407 4.594 ( 6.991 -6.472 15.011) 17.778 4.733 ( -11.231 -7.578 5.018) 14.448 5.078 ( -9.632 3.890 13.896) 17.350 5.380 ( -6.044 -8.751 15.049) 18.428 5.948 ( 15.965 16.505 17.708) 28.998 6.515 ( 1.266 -6.861 8.697) 11.150 6.912 ( 1.577 3.030 23.821) 24.064 7.076 ( -3.972 -4.188 24.590) 25.259 7.974 ( 3.854 1.307 -0.762) 4.141 7.994 ( 3.225 -0.031 -1.402) 3.517 8.280 ( -2.843 6.862 -3.714) 8.305 8.459 ( -7.856 2.446 -5.920) 10.136 8.631 ( 3.627 -4.947 -6.377) 8.849 8.820 ( -2.687 -8.309 -8.765) 12.373 ======================= Grid point 274 (95/225) ======================= q-point: ( 0.44 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.420 ( 17.139 14.728 3.985) 22.947 3.785 ( -16.805 11.308 1.317) 20.298 4.056 ( 13.352 -4.502 6.006) 15.317 4.286 ( -3.473 -6.208 14.415) 16.075 4.497 ( -0.406 1.900 4.362) 4.775 4.656 ( -8.213 4.467 18.682) 20.891 5.024 ( 6.808 -9.278 14.015) 18.134 5.215 ( -9.539 -10.807 16.021) 21.551 6.259 ( 13.313 11.302 13.749) 22.225 6.465 ( -6.354 2.637 10.227) 12.326 6.946 ( 2.030 1.375 25.614) 25.731 7.001 ( -3.264 -1.182 25.852) 26.084 8.070 ( 5.431 0.811 -1.488) 5.689 8.100 ( 6.112 -0.008 -2.746) 6.701 8.198 ( -4.369 2.828 -2.593) 5.815 8.279 ( -8.796 -0.637 -3.867) 9.630 8.707 ( 3.329 -4.368 -7.985) 9.692 8.767 ( -2.588 -6.255 -8.745) 11.059 ======================= Grid point 279 (96/225) ======================= q-point: ( 0.00 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 0.000 -2.035 15.275) 15.410 3.406 ( 0.000 2.035 15.275) 15.410 3.784 ( 0.000 -2.677 24.050) 24.198 3.784 ( 0.000 2.677 24.050) 24.198 5.199 ( 0.000 -16.948 12.687) 21.171 5.199 ( 0.000 16.948 12.687) 21.171 5.430 ( 0.000 -5.178 6.102) 8.003 5.430 ( 0.000 5.178 6.102) 8.003 5.657 ( 0.000 -11.216 17.136) 20.480 5.657 ( 0.000 11.216 17.136) 20.480 7.040 ( 0.000 -9.305 19.123) 21.267 7.040 ( 0.000 9.305 19.123) 21.267 8.004 ( 0.000 -4.783 -0.491) 4.808 8.004 ( 0.000 4.783 -0.491) 4.808 8.352 ( 0.000 -0.616 -1.797) 1.900 8.352 ( 0.000 0.616 -1.797) 1.900 8.841 ( 0.000 -3.379 -8.898) 9.518 8.841 ( 0.000 3.379 -8.898) 9.518 ======================= Grid point 281 (97/225) ======================= q-point: ( 0.11 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.405 ( 0.136 -12.074 14.238) 18.668 3.405 ( 0.136 12.074 14.238) 18.668 3.842 ( 5.683 -10.042 23.355) 26.050 3.842 ( 5.683 10.042 23.355) 26.050 5.065 ( -10.617 -14.568 7.206) 19.413 5.065 ( -10.617 14.568 7.206) 19.413 5.433 ( -1.310 -2.101 13.160) 13.391 5.433 ( -1.310 2.101 13.160) 13.391 5.778 ( 10.605 -20.414 14.556) 27.223 5.778 ( 10.605 20.414 14.556) 27.223 7.030 ( -0.900 -8.784 20.111) 21.965 7.030 ( -0.900 8.784 20.111) 21.965 7.987 ( -1.338 -3.916 -0.445) 4.163 7.987 ( -1.338 3.916 -0.445) 4.163 8.393 ( 3.459 -2.369 -2.713) 4.993 8.393 ( 3.459 2.369 -2.713) 4.993 8.801 ( -3.754 -4.340 -8.587) 10.328 8.801 ( -3.754 4.340 -8.587) 10.328 ======================= Grid point 283 (98/225) ======================= q-point: ( 0.22 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 2.977 -19.133 11.552) 22.547 3.431 ( 2.977 19.133 11.552) 22.547 4.008 ( 9.953 -15.340 21.394) 28.144 4.008 ( 9.953 15.340 21.394) 28.144 4.815 ( -13.209 -11.505 3.189) 17.805 4.815 ( -13.209 11.505 3.189) 17.805 5.363 ( -5.478 -4.585 15.814) 17.353 5.363 ( -5.478 4.585 15.814) 17.353 6.033 ( 13.185 -21.254 13.432) 28.390 6.033 ( 13.185 21.254 13.432) 28.390 7.009 ( -1.056 -7.021 22.412) 23.509 7.009 ( -1.056 7.021 22.412) 23.509 7.967 ( -0.206 -1.772 -0.664) 1.904 7.967 ( -0.206 1.772 -0.664) 1.904 8.461 ( 1.985 -6.267 -4.383) 7.901 8.461 ( 1.985 6.267 -4.383) 7.901 8.704 ( -4.849 -7.597 -7.704) 11.856 8.704 ( -4.849 7.597 -7.704) 11.856 ======================= Grid point 285 (99/225) ======================= q-point: ( 0.33 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 7.831 -20.348 8.054) 23.243 3.541 ( 7.831 20.348 8.054) 23.243 4.198 ( 5.247 -13.701 16.173) 21.836 4.198 ( 5.247 13.701 16.173) 21.836 4.573 ( -7.207 -6.347 5.008) 10.831 4.573 ( -7.207 6.347 5.008) 10.831 5.211 ( -9.221 -7.900 15.439) 19.642 5.211 ( -9.221 7.900 15.439) 19.642 6.283 ( 10.501 -15.110 12.178) 22.065 6.283 ( 10.501 15.110 12.178) 22.065 6.989 ( -0.850 -4.244 24.745) 25.121 6.989 ( -0.850 4.244 24.745) 25.121 7.992 ( 2.852 -0.595 -1.194) 3.148 7.992 ( 2.852 0.595 -1.194) 3.148 8.416 ( -6.441 -6.060 -4.744) 10.035 8.416 ( -6.441 6.060 -4.744) 10.035 8.657 ( 0.496 -6.675 -7.246) 9.865 8.657 ( 0.496 6.675 -7.246) 9.865 ======================= Grid point 287 (100/225) ======================= q-point: ( 0.44 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.734 ( 9.489 -14.936 5.259) 18.460 3.734 ( 9.489 14.936 5.259) 18.460 4.099 ( -9.843 -11.134 4.261) 15.460 4.099 ( -9.843 11.134 4.261) 15.460 4.640 ( 8.561 -8.688 17.420) 21.266 4.640 ( 8.561 8.688 17.420) 21.266 5.007 ( -9.238 -8.291 13.064) 18.021 5.007 ( -9.238 8.291 13.064) 18.021 6.438 ( 4.101 -5.490 10.938) 12.907 6.438 ( 4.101 5.490 10.938) 12.907 6.975 ( -0.461 -1.398 26.161) 26.202 6.975 ( -0.461 1.398 26.161) 26.202 8.088 ( 6.391 -1.041 -2.007) 6.779 8.088 ( 6.391 1.041 -2.007) 6.779 8.252 ( -8.410 -2.216 -3.257) 9.287 8.252 ( -8.410 2.216 -3.257) 9.287 8.678 ( 0.756 -1.775 -7.726) 7.963 8.678 ( 0.756 1.775 -7.726) 7.963 ======================= Grid point 324 (101/225) ======================= q-point: ( 0.00 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.000 0.000 20.779) 20.779 2.814 ( 0.000 0.000 24.459) 24.459 4.154 ( 0.000 0.000 40.194) 40.194 4.869 ( 0.000 0.000 9.587) 9.587 4.933 ( 0.000 0.000 1.666) 1.666 5.371 ( 0.000 0.000 24.165) 24.165 5.409 ( 0.000 0.000 12.723) 12.723 5.701 ( 0.000 0.000 13.640) 13.640 6.776 ( 0.000 0.000 3.217) 3.217 6.784 ( 0.000 0.000 11.716) 11.716 7.029 ( 0.000 0.000 4.324) 4.324 7.396 ( 0.000 0.000 -1.670) 1.670 7.504 ( 0.000 0.000 -2.902) 2.902 8.000 ( 0.000 0.000 -1.608) 1.608 8.024 ( 0.000 0.000 -2.010) 2.010 8.356 ( 0.000 0.000 -5.375) 5.375 8.860 ( 0.000 0.000 -4.711) 4.711 8.998 ( 0.000 0.000 1.760) 1.760 ======================= Grid point 325 (102/225) ======================= q-point: ( 0.11 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 9.720 0.000 18.277) 20.700 2.678 ( -9.798 0.000 23.559) 25.515 4.324 ( 11.898 0.000 31.479) 33.653 4.892 ( 1.842 0.000 9.076) 9.261 4.894 ( -2.234 0.000 5.615) 6.043 5.370 ( -0.889 0.000 23.665) 23.682 5.439 ( 3.239 0.000 14.115) 14.482 5.597 ( -8.783 0.000 11.428) 14.413 6.646 ( -4.434 0.000 7.188) 8.446 6.896 ( -11.094 0.000 5.310) 12.299 6.957 ( 8.430 0.000 10.787) 13.691 7.441 ( 4.034 0.000 -1.785) 4.411 7.583 ( 5.707 0.000 -2.590) 6.267 7.998 ( 0.153 0.000 0.227) 0.274 8.005 ( -1.738 0.000 -2.322) 2.900 8.360 ( 0.280 0.000 -4.740) 4.748 8.858 ( -0.223 0.000 -5.382) 5.386 8.949 ( -4.367 0.000 0.756) 4.432 ======================= Grid point 326 (103/225) ======================= q-point: ( 0.22 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 15.399 0.000 12.391) 19.765 2.552 ( -0.413 0.000 16.382) 16.387 4.398 ( -6.764 0.000 7.132) 9.829 4.892 ( -5.255 0.000 5.970) 7.954 4.962 ( 8.823 0.000 20.400) 22.227 5.236 ( -10.278 0.000 14.705) 17.941 5.507 ( 1.986 0.000 17.082) 17.197 5.563 ( 9.498 0.000 18.640) 20.920 6.591 ( -1.573 0.000 9.793) 9.919 6.632 ( -13.974 0.000 8.054) 16.129 7.109 ( 6.297 0.000 14.883) 16.161 7.528 ( 3.307 0.000 -0.303) 3.321 7.680 ( 3.602 0.000 -0.251) 3.611 7.962 ( -2.241 0.000 -3.739) 4.360 8.028 ( 3.114 0.000 1.456) 3.438 8.358 ( -0.666 0.000 -2.892) 2.968 8.848 ( -4.748 0.000 -2.684) 5.454 8.851 ( -0.429 0.000 -7.156) 7.169 ======================= Grid point 327 (104/225) ======================= q-point: ( 0.33 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 13.391 0.000 4.847) 14.241 2.784 ( 16.178 0.000 5.442) 17.069 4.165 ( -13.342 0.000 2.244) 13.529 4.567 ( -23.133 0.000 1.882) 23.210 5.114 ( 4.616 0.000 16.571) 17.202 5.152 ( 0.181 0.000 12.712) 12.713 5.613 ( 7.664 0.000 18.300) 19.840 5.832 ( 15.744 0.000 23.250) 28.079 6.342 ( -14.030 0.000 11.769) 18.313 6.546 ( -3.680 0.000 13.467) 13.961 7.221 ( 4.993 0.000 18.194) 18.867 7.534 ( -2.744 0.000 8.391) 8.828 7.758 ( 4.189 0.000 -1.627) 4.494 7.920 ( -1.751 0.000 -5.900) 6.154 8.114 ( 4.662 0.000 -0.374) 4.677 8.330 ( -2.084 0.000 -1.009) 2.315 8.777 ( -1.833 0.000 -7.146) 7.377 8.837 ( -1.081 0.000 -9.096) 9.161 ======================= Grid point 328 (105/225) ======================= q-point: ( 0.44 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.011 ( 13.737 0.000 -4.271) 14.386 3.063 ( 8.787 0.000 -2.021) 9.017 3.941 ( -5.342 0.000 4.718) 7.127 4.094 ( -19.471 0.000 3.083) 19.713 5.163 ( 0.792 0.000 13.123) 13.147 5.164 ( 0.486 0.000 12.274) 12.284 5.808 ( 11.065 0.000 16.897) 20.198 6.050 ( -10.981 0.000 14.015) 17.805 6.168 ( 12.677 0.000 22.996) 26.259 6.414 ( -9.478 0.000 18.186) 20.508 7.328 ( 5.537 0.000 18.727) 19.529 7.444 ( -5.468 0.000 15.742) 16.665 7.836 ( 3.156 0.000 -4.824) 5.765 7.886 ( -1.824 0.000 -6.624) 6.871 8.203 ( 3.937 0.000 -0.967) 4.054 8.275 ( -3.126 0.000 -0.512) 3.168 8.772 ( 1.103 0.000 -9.815) 9.877 8.806 ( -1.819 0.000 -10.201) 10.362 ======================= Grid point 333 (106/225) ======================= q-point: ( 0.00 0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 0.000 24.859 16.613) 29.899 2.922 ( 0.000 10.098 23.335) 25.426 4.220 ( 0.000 6.658 39.106) 39.669 4.809 ( 0.000 -5.591 9.935) 11.400 4.952 ( 0.000 0.490 3.944) 3.975 5.116 ( 0.000 -12.869 16.115) 20.623 5.595 ( 0.000 7.770 18.839) 20.379 5.709 ( 0.000 0.766 13.575) 13.596 6.598 ( 0.000 -14.752 5.039) 15.589 6.830 ( 0.000 3.274 10.294) 10.802 6.980 ( 0.000 -4.092 6.649) 7.807 7.445 ( 0.000 4.231 -1.554) 4.507 7.616 ( 0.000 8.351 -3.729) 9.146 7.996 ( 0.000 0.600 -2.586) 2.654 8.074 ( 0.000 3.885 -0.636) 3.937 8.259 ( 0.000 -7.312 -0.534) 7.332 8.822 ( 0.000 -3.613 -5.333) 6.442 9.010 ( 0.000 0.090 -0.297) 0.310 ======================= Grid point 334 (107/225) ======================= q-point: ( 0.11 0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 7.369 23.161 15.223) 28.679 2.785 ( -9.627 10.011 22.408) 26.363 4.381 ( 10.843 5.571 29.948) 32.334 4.810 ( -0.439 -6.981 8.556) 11.052 4.944 ( 0.531 3.639 7.213) 8.096 5.148 ( 3.373 -13.049 19.119) 23.392 5.589 ( -2.252 6.463 17.528) 18.817 5.609 ( -7.180 1.194 12.218) 14.222 6.519 ( -5.941 -12.990 7.420) 16.096 6.819 ( -2.885 -0.628 8.239) 8.752 7.027 ( 4.985 1.142 9.907) 11.149 7.487 ( 3.624 3.820 -1.591) 5.500 7.650 ( 2.803 5.653 -2.497) 6.786 7.984 ( -0.811 0.231 -0.368) 0.919 8.058 ( -1.291 3.451 -0.656) 3.742 8.282 ( 1.867 -5.561 -2.021) 6.204 8.811 ( -1.063 -3.977 -4.962) 6.447 8.968 ( -3.604 0.503 -1.777) 4.050 ======================= Grid point 335 (108/225) ======================= q-point: ( 0.22 0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 2.734 11.646 16.100) 20.057 2.732 ( 9.125 17.072 10.692) 22.114 4.429 ( -7.578 3.133 6.823) 10.667 4.809 ( 0.296 -8.304 9.216) 12.409 4.996 ( -0.365 2.478 13.473) 13.704 5.217 ( 1.214 -2.255 22.271) 22.418 5.425 ( -1.765 -2.606 11.209) 11.643 5.634 ( 5.439 2.912 19.373) 20.331 6.380 ( -7.754 -12.914 11.647) 19.040 6.739 ( -4.126 4.120 8.318) 10.159 7.140 ( 5.311 1.863 14.385) 15.447 7.558 ( 2.092 2.197 1.149) 3.244 7.711 ( 3.214 3.036 0.013) 4.422 7.976 ( -0.234 1.118 -0.851) 1.425 8.042 ( 0.555 1.661 -0.048) 1.752 8.316 ( 1.077 -2.854 -3.166) 4.397 8.775 ( -2.431 -4.467 -4.186) 6.587 8.890 ( -3.454 0.500 -6.206) 7.120 ======================= Grid point 336 (109/225) ======================= q-point: ( 0.33 0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( 12.138 5.896 7.177) 15.284 3.002 ( 14.170 17.093 2.984) 22.402 4.186 ( -13.575 2.227 2.678) 14.015 4.618 ( -19.799 4.191 1.619) 20.302 4.958 ( 2.140 -10.702 12.996) 16.970 5.209 ( -2.376 1.364 15.704) 15.941 5.543 ( 9.113 -6.397 17.485) 20.729 5.860 ( 14.760 1.860 21.695) 26.306 6.204 ( -8.752 -8.492 15.935) 20.066 6.647 ( -5.516 6.040 11.327) 13.972 7.239 ( 4.552 1.487 17.908) 18.537 7.542 ( -3.254 0.518 10.288) 10.803 7.793 ( 4.523 3.337 -1.941) 5.946 7.960 ( -1.166 3.628 -4.698) 6.050 8.094 ( 3.900 -1.624 0.208) 4.230 8.315 ( -1.366 -1.134 -2.268) 2.880 8.731 ( -1.239 -4.005 -6.440) 7.684 8.832 ( -2.444 -1.187 -9.310) 9.698 ======================= Grid point 337 (110/225) ======================= q-point: ( 0.44 0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( 15.973 4.473 -1.377) 16.644 3.210 ( 2.232 11.330 -3.797) 12.156 3.984 ( -1.988 4.640 5.215) 7.258 4.189 ( -18.957 8.341 2.568) 20.869 5.032 ( 4.437 -9.999 11.828) 16.111 5.129 ( -4.766 -5.463 12.468) 14.423 5.747 ( 10.438 -5.877 17.539) 21.239 5.955 ( -8.833 -7.957 15.909) 19.860 6.230 ( 13.516 5.792 21.599) 26.129 6.487 ( -10.376 5.860 16.232) 20.137 7.338 ( 5.263 1.016 18.809) 19.557 7.450 ( -5.336 0.536 16.494) 17.344 7.877 ( 3.411 3.734 -4.317) 6.649 7.930 ( -1.862 4.053 -5.590) 7.151 8.180 ( 4.261 -2.043 -0.612) 4.765 8.262 ( -3.532 -1.272 -1.100) 3.912 8.736 ( 1.576 -3.398 -9.324) 10.048 8.781 ( -2.520 -2.571 -10.108) 10.730 ======================= Grid point 342 (111/225) ======================= q-point: ( 0.00 0.25 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 0.000 28.390 11.288) 30.551 3.191 ( 0.000 15.430 20.440) 25.610 4.413 ( 0.000 8.887 31.573) 32.800 4.694 ( 0.000 -1.202 14.191) 14.242 4.744 ( 0.000 -16.252 17.284) 23.725 5.089 ( 0.000 5.933 3.101) 6.695 5.709 ( 0.000 3.536 19.081) 19.406 5.726 ( 0.000 0.591 12.916) 12.929 6.272 ( 0.000 -15.786 8.791) 18.069 6.726 ( 0.000 -13.427 7.353) 15.309 7.023 ( 0.000 7.465 12.499) 14.559 7.515 ( 0.000 0.905 -0.098) 0.910 7.762 ( 0.000 5.724 -2.746) 6.348 8.019 ( 0.000 1.160 -3.564) 3.748 8.169 ( 0.000 0.346 2.909) 2.929 8.177 ( 0.000 6.337 1.641) 6.546 8.727 ( 0.000 -5.299 -7.140) 8.892 8.969 ( 0.000 -4.320 -2.180) 4.839 ======================= Grid point 343 (112/225) ======================= q-point: ( 0.11 0.25 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 5.499 28.384 10.424) 30.734 3.055 ( -9.834 16.000 20.159) 27.551 4.505 ( 4.952 -0.114 21.575) 22.136 4.656 ( -1.582 -1.848 12.910) 13.138 4.849 ( 6.514 -12.441 16.961) 22.020 5.095 ( 2.418 8.440 9.811) 13.166 5.626 ( -6.939 0.003 11.443) 13.382 5.686 ( -3.888 3.168 17.831) 18.523 6.224 ( -3.802 -13.750 11.776) 18.498 6.753 ( 1.695 -8.961 7.164) 11.597 7.065 ( 4.045 4.727 13.055) 14.462 7.542 ( 2.168 -0.051 0.934) 2.362 7.767 ( 0.572 5.515 -0.775) 5.598 8.003 ( -1.147 1.155 -1.081) 1.954 8.135 ( -1.324 4.371 1.851) 4.928 8.238 ( 3.438 2.561 -1.510) 4.545 8.711 ( -1.525 -5.565 -6.174) 8.451 8.934 ( -3.219 -4.147 -3.407) 6.258 ======================= Grid point 344 (113/225) ======================= q-point: ( 0.22 0.25 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( -3.716 17.916 16.296) 24.502 3.176 ( 10.595 24.694 6.787) 27.715 4.524 ( -10.731 5.553 4.931) 13.050 4.568 ( 1.651 -13.810 11.342) 17.947 4.975 ( 1.465 -7.780 13.120) 15.324 5.157 ( 1.956 -1.482 16.767) 16.946 5.474 ( -8.284 6.087 11.903) 15.727 5.663 ( 6.277 0.747 18.923) 19.951 6.146 ( -3.358 -8.440 16.766) 19.069 6.771 ( -0.184 -2.128 8.119) 8.396 7.170 ( 5.513 1.913 14.544) 15.672 7.573 ( 0.119 -1.578 6.536) 6.725 7.798 ( 2.818 5.181 0.171) 5.900 7.992 ( 0.408 0.333 1.238) 1.345 8.112 ( -0.963 5.408 -0.659) 5.532 8.298 ( 2.002 1.782 -4.955) 5.633 8.668 ( -2.474 -5.983 -4.341) 7.795 8.854 ( -4.157 -4.135 -6.502) 8.756 ======================= Grid point 345 (114/225) ======================= q-point: ( 0.33 0.25 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( 8.473 15.136 8.436) 19.289 3.408 ( 10.631 21.798 1.444) 24.295 4.249 ( -13.547 2.893 3.361) 14.254 4.617 ( 0.365 -7.977 6.436) 10.256 4.787 ( -12.299 -2.941 6.269) 14.114 5.202 ( -7.237 -1.444 18.441) 19.863 5.371 ( 6.319 -9.509 13.549) 17.718 5.840 ( 3.753 -4.970 17.379) 18.462 6.144 ( 6.535 4.444 21.732) 23.124 6.736 ( -3.540 2.222 10.220) 11.042 7.274 ( 4.645 2.030 17.238) 17.967 7.540 ( -2.996 -0.976 14.135) 14.482 7.878 ( 4.528 4.400 -1.815) 6.569 8.021 ( 1.996 0.095 0.693) 2.116 8.097 ( -0.269 4.162 -2.029) 4.638 8.303 ( -1.841 0.386 -4.803) 5.158 8.630 ( -0.694 -5.665 -5.340) 7.816 8.773 ( -3.685 -4.676 -8.948) 10.748 ======================= Grid point 346 (115/225) ======================= q-point: ( 0.44 0.25 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.200 ( 15.718 11.876 1.116) 19.732 3.479 ( -7.324 14.584 -3.315) 16.653 4.119 ( 4.855 7.186 5.071) 10.046 4.375 ( -16.489 7.836 0.727) 18.271 4.799 ( 7.410 -11.188 12.020) 18.016 4.988 ( -10.664 -6.056 12.833) 17.750 5.574 ( 10.508 -11.019 17.330) 23.068 5.768 ( -7.849 -10.203 17.246) 21.521 6.383 ( 13.022 8.722 18.942) 24.586 6.612 ( -8.773 5.795 13.993) 17.503 7.367 ( 4.610 1.787 19.063) 19.694 7.462 ( -4.445 0.549 18.217) 18.759 7.968 ( 3.923 4.601 -3.015) 6.757 8.028 ( -1.712 4.826 -2.855) 5.863 8.135 ( 4.015 -1.930 -0.633) 4.500 8.230 ( -4.685 -1.643 -2.248) 5.450 8.646 ( 2.060 -5.090 -8.296) 9.949 8.702 ( -3.211 -5.030 -9.485) 11.206 ======================= Grid point 351 (116/225) ======================= q-point: ( 0.00 0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 0.000 19.283 10.646) 22.027 3.504 ( 0.000 14.173 16.302) 21.602 4.350 ( 0.000 -9.396 17.231) 19.626 4.419 ( 0.000 -14.793 18.312) 23.541 5.001 ( 0.000 24.855 21.520) 32.877 5.247 ( 0.000 9.094 3.210) 9.644 5.699 ( 0.000 -4.580 9.157) 10.238 5.737 ( 0.000 -1.309 18.018) 18.065 6.021 ( 0.000 -7.006 15.575) 17.078 6.373 ( 0.000 -20.029 12.849) 23.796 7.184 ( 0.000 7.785 11.814) 14.149 7.458 ( 0.000 -5.463 5.483) 7.740 7.877 ( 0.000 5.657 -1.767) 5.926 8.024 ( 0.000 -0.954 -3.450) 3.579 8.251 ( 0.000 6.012 0.619) 6.044 8.319 ( 0.000 6.550 4.307) 7.839 8.631 ( 0.000 -3.083 -9.931) 10.399 8.840 ( 0.000 -8.063 -3.647) 8.849 ======================= Grid point 352 (117/225) ======================= q-point: ( 0.11 0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( -5.689 16.284 15.159) 22.964 3.517 ( 3.704 19.677 10.437) 22.579 4.306 ( -2.216 -11.091 15.500) 19.188 4.527 ( 8.349 -14.081 18.308) 24.559 4.905 ( -8.637 14.074 10.627) 19.637 5.287 ( -2.146 6.310 8.042) 10.445 5.597 ( -0.656 -0.009 12.955) 12.972 5.736 ( -3.682 1.705 16.554) 17.045 6.031 ( 1.184 -4.005 17.803) 18.286 6.468 ( 7.690 -17.745 11.787) 22.648 7.197 ( 1.382 7.253 12.348) 14.387 7.472 ( 1.224 -5.744 6.936) 9.089 7.880 ( 0.422 5.398 -0.665) 5.456 8.011 ( -1.122 -0.661 -1.840) 2.254 8.252 ( 0.040 6.691 0.227) 6.695 8.345 ( 2.150 6.085 1.031) 6.536 8.605 ( -2.452 -3.918 -8.686) 9.839 8.806 ( -3.053 -8.006 -4.329) 9.600 ======================= Grid point 353 (118/225) ======================= q-point: ( 0.22 0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( -3.101 19.597 13.516) 24.007 3.643 ( 7.976 17.533 6.431) 20.307 4.278 ( -0.956 -10.622 12.141) 16.160 4.684 ( -11.513 8.708 6.026) 15.643 4.716 ( 8.458 -15.613 15.064) 23.286 5.084 ( -12.425 -7.352 5.558) 15.470 5.590 ( -10.184 4.889 15.052) 18.820 5.708 ( 5.095 2.154 17.094) 17.967 6.102 ( 7.204 5.486 20.462) 22.377 6.625 ( 6.601 -11.766 11.103) 17.473 7.247 ( 3.532 5.505 14.047) 15.495 7.496 ( 0.809 -5.415 11.200) 12.467 7.899 ( 1.581 4.315 0.225) 4.601 7.991 ( -0.481 -0.506 1.010) 1.227 8.247 ( -0.720 7.330 -1.433) 7.503 8.385 ( 0.920 6.228 -4.802) 7.918 8.541 ( -3.219 -6.235 -4.999) 8.615 8.729 ( -4.113 -7.819 -6.121) 10.748 ======================= Grid point 354 (119/225) ======================= q-point: ( 0.33 0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( 5.442 19.445 8.326) 21.842 3.821 ( 8.313 14.637 1.584) 16.907 4.182 ( -9.950 -7.529 4.558) 13.284 4.558 ( 2.250 5.575 12.567) 13.931 4.664 ( -13.115 -10.600 -0.706) 16.877 5.055 ( 9.418 -13.155 18.721) 24.743 5.337 ( -13.752 6.836 12.513) 19.810 5.700 ( -5.038 -8.139 16.788) 19.325 6.325 ( 12.660 11.463 19.381) 25.832 6.716 ( 2.004 -4.571 11.284) 12.339 7.330 ( 4.180 3.672 16.818) 17.714 7.498 ( -0.732 -3.209 16.544) 16.868 7.951 ( 3.575 2.589 -0.697) 4.469 8.004 ( 1.959 -0.898 2.315) 3.163 8.215 ( -2.512 6.251 -2.444) 7.167 8.338 ( -5.381 2.686 -6.113) 8.575 8.517 ( 0.973 -4.678 -4.603) 6.634 8.651 ( -3.331 -6.954 -7.850) 11.003 ======================= Grid point 355 (120/225) ======================= q-point: ( 0.44 0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.491 ( 12.971 16.187 2.932) 20.949 3.785 ( -13.637 15.205 -1.288) 20.465 4.132 ( 9.069 -8.580 2.738) 12.782 4.377 ( -13.599 -9.032 -0.638) 16.338 4.726 ( 12.218 7.372 13.856) 19.890 5.013 ( -14.731 9.089 15.171) 23.017 5.311 ( 11.567 -14.562 15.322) 24.096 5.539 ( -10.032 -12.382 16.413) 22.876 6.560 ( 9.543 8.087 15.928) 20.252 6.699 ( -3.799 2.217 12.809) 13.543 7.408 ( 3.330 2.114 19.530) 19.924 7.466 ( -2.291 -0.275 19.742) 19.877 8.042 ( 4.888 2.290 -1.495) 5.601 8.073 ( 4.415 -0.457 1.044) 4.560 8.147 ( -3.694 2.978 -2.467) 5.348 8.206 ( -6.716 -0.546 -3.053) 7.398 8.550 ( 1.914 -3.689 -7.497) 8.572 8.593 ( -2.354 -5.117 -8.480) 10.180 ======================= Grid point 360 (121/225) ======================= q-point: ( 0.00 -0.50 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.670 ( 0.000 -1.572 11.538) 11.645 3.670 ( 0.000 1.572 11.538) 11.645 4.225 ( 0.000 -1.152 19.374) 19.409 4.225 ( 0.000 1.152 19.374) 19.409 5.393 ( 0.000 -1.996 6.264) 6.574 5.393 ( 0.000 1.996 6.264) 6.574 5.622 ( 0.000 -5.967 14.441) 15.626 5.622 ( 0.000 5.967 14.441) 15.626 6.035 ( 0.000 -9.109 19.254) 21.300 6.035 ( 0.000 9.109 19.254) 21.300 7.331 ( 0.000 -6.739 9.738) 11.843 7.331 ( 0.000 6.739 9.738) 11.843 7.976 ( 0.000 -3.805 -2.574) 4.594 7.976 ( 0.000 3.805 -2.574) 4.594 8.359 ( 0.000 -3.244 2.238) 3.941 8.359 ( 0.000 3.244 2.238) 3.941 8.672 ( 0.000 -7.117 -7.385) 10.256 8.672 ( 0.000 7.117 -7.385) 10.256 ======================= Grid point 362 (122/225) ======================= q-point: ( 0.11 -0.50 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.657 ( -1.053 -7.470 11.148) 13.460 3.657 ( -1.053 7.470 11.148) 13.460 4.263 ( 3.732 -9.086 18.286) 20.757 4.263 ( 3.732 9.086 18.286) 20.757 5.186 ( -14.397 -12.295 5.211) 19.636 5.186 ( -14.397 12.295 5.211) 19.636 5.716 ( 2.752 -5.293 15.364) 16.481 5.716 ( 2.752 5.293 15.364) 16.481 6.116 ( 8.288 -13.455 18.140) 24.058 6.116 ( 8.288 13.455 18.140) 24.058 7.341 ( 1.012 -6.888 10.589) 12.673 7.341 ( 1.012 6.888 10.589) 12.673 7.971 ( -0.417 -3.298 -1.424) 3.616 7.971 ( -0.417 3.298 -1.424) 3.616 8.373 ( 1.243 -4.126 0.768) 4.377 8.373 ( 1.243 4.126 0.768) 4.377 8.637 ( -3.188 -7.293 -7.151) 10.700 8.637 ( -3.188 7.293 -7.151) 10.700 ======================= Grid point 364 (123/225) ======================= q-point: ( 0.22 -0.50 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.644 ( 0.391 -14.755 9.674) 17.648 3.644 ( 0.391 14.755 9.674) 17.648 4.366 ( 5.299 -16.510 14.031) 22.305 4.366 ( 5.299 16.510 14.031) 22.305 4.889 ( -13.164 -10.625 4.573) 17.524 4.889 ( -13.164 10.625 4.573) 17.524 5.683 ( -5.323 -3.804 16.108) 17.386 5.683 ( -5.323 3.804 16.108) 17.386 6.338 ( 11.842 -15.037 16.555) 25.307 6.338 ( 11.842 15.037 16.555) 25.307 7.373 ( 1.999 -6.444 13.083) 14.720 7.373 ( 1.999 6.444 13.083) 14.720 7.965 ( 0.089 -2.185 0.555) 2.256 7.965 ( 0.089 2.185 0.555) 2.256 8.392 ( -0.178 -6.613 -2.278) 6.997 8.392 ( -0.178 6.613 -2.278) 6.997 8.557 ( -3.866 -8.394 -6.420) 11.253 8.557 ( -3.866 8.394 -6.420) 11.253 ======================= Grid point 366 (124/225) ======================= q-point: ( 0.33 -0.50 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.692 ( 4.582 -18.411 6.877) 20.180 3.692 ( 4.582 18.411 6.877) 20.180 4.355 ( -8.977 -16.922 1.702) 19.231 4.355 ( -8.977 16.922 1.702) 19.231 4.778 ( 5.160 -12.997 13.342) 19.328 4.778 ( 5.160 12.997 13.342) 19.328 5.518 ( -10.446 -9.565 15.310) 20.856 5.518 ( -10.446 9.565 15.310) 20.856 6.557 ( 8.915 -10.461 14.900) 20.271 6.557 ( 8.915 10.461 14.900) 20.271 7.417 ( 2.065 -4.490 16.853) 17.563 7.417 ( 2.065 4.490 16.853) 17.563 7.986 ( 2.225 -1.062 1.118) 2.707 7.986 ( 2.225 1.062 1.118) 2.707 8.330 ( -5.706 -4.432 -3.622) 8.082 8.330 ( -5.706 4.432 -3.622) 8.082 8.517 ( -0.147 -5.176 -6.507) 8.316 8.517 ( -0.147 5.176 -6.507) 8.316 ======================= Grid point 368 (125/225) ======================= q-point: ( 0.44 -0.50 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.830 ( 8.077 -16.146 4.098) 18.513 3.830 ( 8.077 16.146 4.098) 18.513 4.114 ( -11.379 -14.471 -1.096) 18.442 4.114 ( -11.379 14.471 -1.096) 18.442 4.991 ( 13.043 -15.573 15.349) 25.461 4.991 ( 13.043 15.573 15.349) 25.461 5.270 ( -13.271 -13.648 14.142) 23.715 5.270 ( -13.271 13.648 14.142) 23.715 6.685 ( 3.265 -3.672 13.472) 14.341 6.685 ( 3.265 3.672 13.472) 14.341 7.447 ( 0.763 -1.571 20.057) 20.132 7.447 ( 0.763 1.571 20.057) 20.132 8.064 ( 5.314 -0.360 -0.066) 5.327 8.064 ( 5.314 0.360 -0.066) 5.327 8.194 ( -6.945 -1.291 -2.223) 7.406 8.194 ( -6.945 1.291 -2.223) 7.406 8.522 ( 0.278 -1.269 -7.707) 7.816 8.522 ( 0.278 1.269 -7.707) 7.816 ======================= Grid point 405 (126/225) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 0.000 0.000 17.267) 17.267 3.210 ( 0.000 0.000 15.109) 15.109 4.880 ( 0.000 0.000 32.896) 32.896 4.983 ( 0.000 0.000 3.590) 3.590 5.058 ( 0.000 0.000 9.110) 9.110 5.627 ( 0.000 0.000 9.105) 9.105 5.822 ( 0.000 0.000 21.097) 21.097 5.912 ( 0.000 0.000 7.433) 7.433 6.856 ( 0.000 0.000 4.786) 4.786 6.929 ( 0.000 0.000 3.020) 3.020 7.117 ( 0.000 0.000 4.240) 4.240 7.358 ( 0.000 0.000 -2.144) 2.144 7.450 ( 0.000 0.000 -2.503) 2.503 7.978 ( 0.000 0.000 -3.102) 3.102 7.983 ( 0.000 0.000 -0.037) 0.037 8.263 ( 0.000 0.000 -3.909) 3.909 8.799 ( 0.000 0.000 -1.184) 1.184 9.018 ( 0.000 0.000 0.311) 0.311 ======================= Grid point 406 (127/225) ======================= q-point: ( 0.11 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 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 5.714 0.000 15.343) 16.373 3.070 ( -11.640 0.000 15.544) 19.420 4.719 ( -10.468 0.000 9.295) 13.999 5.066 ( 0.110 0.000 8.074) 8.075 5.169 ( 10.871 0.000 20.599) 23.292 5.699 ( 7.633 0.000 12.570) 14.706 5.731 ( -14.185 0.000 7.282) 15.945 5.841 ( 0.386 0.000 18.485) 18.489 6.788 ( -1.344 0.000 7.455) 7.575 7.003 ( -9.018 0.000 5.025) 10.324 7.111 ( 11.188 0.000 4.108) 11.919 7.407 ( 3.904 0.000 -1.493) 4.180 7.525 ( 5.904 0.000 -3.197) 6.714 7.952 ( -2.470 0.000 -3.279) 4.105 7.995 ( 1.254 0.000 -0.098) 1.257 8.279 ( 1.464 0.000 -3.544) 3.835 8.783 ( -1.560 0.000 -1.799) 2.381 8.965 ( -4.920 0.000 0.660) 4.964 ======================= Grid point 407 (128/225) ======================= q-point: ( 0.22 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 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 9.233 0.000 10.335) 13.859 2.838 ( -8.636 0.000 12.196) 14.944 4.474 ( -13.162 0.000 2.516) 13.400 4.975 ( -12.605 0.000 2.078) 12.775 5.331 ( 4.593 0.000 14.780) 15.478 5.440 ( -9.275 0.000 7.625) 12.007 5.878 ( 3.250 0.000 18.908) 19.186 5.948 ( 15.733 0.000 20.270) 25.660 6.798 ( 1.457 0.000 10.667) 10.766 6.799 ( -10.406 0.000 8.204) 13.251 7.329 ( 9.652 0.000 6.621) 11.704 7.498 ( 4.473 0.000 -2.038) 4.915 7.649 ( 5.700 0.000 -2.743) 6.326 7.883 ( -4.057 0.000 -4.018) 5.710 8.037 ( 2.782 0.000 -0.486) 2.824 8.313 ( 1.595 0.000 -2.090) 2.630 8.737 ( -2.887 0.000 -3.807) 4.778 8.835 ( -7.249 0.000 0.734) 7.286 ======================= Grid point 408 (129/225) ======================= q-point: ( 0.33 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 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 2.971 0.000 3.612) 4.677 2.874 ( 9.127 0.000 3.578) 9.804 4.205 ( -12.229 0.000 1.987) 12.389 4.564 ( -23.656 0.000 -1.670) 23.715 5.373 ( -0.170 0.000 9.781) 9.782 5.379 ( 0.770 0.000 10.374) 10.403 5.981 ( 6.822 0.000 18.100) 19.343 6.279 ( 15.045 0.000 21.449) 26.200 6.589 ( -9.665 0.000 12.379) 15.706 6.817 ( -0.334 0.000 13.253) 13.257 7.502 ( 7.260 0.000 9.354) 11.841 7.576 ( 3.018 0.000 -1.994) 3.617 7.746 ( 3.408 0.000 -0.785) 3.497 7.798 ( -3.779 0.000 -5.872) 6.983 8.109 ( 4.251 0.000 -0.635) 4.298 8.331 ( -0.166 0.000 0.782) 0.800 8.670 ( -3.391 0.000 -7.172) 7.933 8.694 ( -5.940 0.000 -1.388) 6.100 ======================= Grid point 409 (130/225) ======================= q-point: ( 0.44 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 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 8.657 0.000 -4.670) 9.836 3.005 ( 1.999 0.000 -3.731) 4.233 4.022 ( -3.742 0.000 3.552) 5.159 4.136 ( -15.248 0.000 1.370) 15.310 5.377 ( 0.265 0.000 9.320) 9.324 5.382 ( -0.216 0.000 9.145) 9.147 6.151 ( 9.406 0.000 17.023) 19.448 6.349 ( -9.180 0.000 15.318) 17.858 6.590 ( 10.361 0.000 19.269) 21.878 6.760 ( -5.546 0.000 16.219) 17.141 7.615 ( 2.982 0.000 9.469) 9.928 7.621 ( 1.376 0.000 0.897) 1.643 7.750 ( -0.263 0.000 -6.669) 6.674 7.773 ( -0.822 0.000 -0.411) 0.919 8.207 ( 5.032 0.000 1.170) 5.166 8.297 ( -3.269 0.000 2.884) 4.359 8.611 ( -1.934 0.000 -6.105) 6.404 8.612 ( -1.820 0.000 -9.247) 9.425 ======================= Grid point 414 (131/225) ======================= q-point: ( 0.00 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 0.000 19.284 14.416) 24.077 3.304 ( 0.000 8.773 14.792) 17.198 4.917 ( 0.000 2.700 29.919) 30.041 5.011 ( 0.000 -3.150 11.320) 11.750 5.017 ( 0.000 3.169 3.806) 4.952 5.406 ( 0.000 -15.036 12.132) 19.320 5.917 ( 0.000 0.510 7.377) 7.394 5.960 ( 0.000 7.373 17.685) 19.160 6.714 ( 0.000 -11.493 6.574) 13.241 6.951 ( 0.000 0.562 2.651) 2.710 7.110 ( 0.000 0.389 5.453) 5.467 7.412 ( 0.000 4.400 -1.718) 4.723 7.543 ( 0.000 7.372 -3.564) 8.189 7.954 ( 0.000 -0.411 -1.724) 1.772 8.056 ( 0.000 5.175 -1.622) 5.423 8.226 ( 0.000 -2.809 -2.201) 3.569 8.754 ( 0.000 -4.226 -1.089) 4.364 9.010 ( 0.000 -1.221 -0.013) 1.221 ======================= Grid point 415 (132/225) ======================= q-point: ( 0.11 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 4.835 18.586 12.920) 23.146 3.163 ( -11.658 8.796 15.269) 21.129 4.756 ( -10.807 3.572 8.913) 14.457 4.990 ( -0.255 -7.147 9.320) 11.748 5.203 ( 8.217 2.524 16.818) 18.887 5.499 ( 9.300 -11.727 17.181) 22.786 5.767 ( -12.598 1.826 5.505) 13.869 5.953 ( -0.129 5.772 17.515) 18.442 6.685 ( -2.165 -9.991 8.916) 13.564 6.943 ( -1.876 -1.161 4.753) 5.240 7.186 ( 7.304 2.940 5.288) 9.485 7.452 ( 3.563 3.942 -1.717) 5.585 7.589 ( 3.983 5.799 -3.525) 7.869 7.959 ( 0.294 0.428 -1.812) 1.885 8.040 ( -1.266 4.499 -1.417) 4.884 8.241 ( 1.423 -2.911 -2.108) 3.865 8.740 ( -1.375 -4.034 -1.605) 4.554 8.959 ( -4.773 -1.066 0.186) 4.894 ======================= Grid point 416 (133/225) ======================= q-point: ( 0.22 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 4.797 15.464 10.560) 19.330 2.942 ( -5.619 10.089 10.397) 15.539 4.504 ( -13.436 2.906 2.383) 13.952 4.944 ( -7.215 -4.501 4.377) 9.564 5.220 ( -5.959 -6.162 8.108) 11.799 5.550 ( -5.087 7.032 10.240) 13.423 5.726 ( 9.305 -9.994 19.580) 23.871 6.025 ( 9.397 2.957 19.911) 22.214 6.622 ( -4.258 -9.196 12.038) 15.736 6.904 ( -1.315 3.541 8.230) 9.056 7.355 ( 8.288 1.442 6.742) 10.781 7.539 ( 4.347 3.532 -1.967) 5.937 7.681 ( 4.446 3.699 -3.064) 6.545 7.944 ( -2.201 5.105 -2.198) 5.978 8.036 ( 1.559 0.301 -0.919) 1.834 8.276 ( 1.696 -3.042 -1.371) 3.743 8.698 ( -2.673 -3.584 -3.137) 5.461 8.831 ( -7.173 -0.827 -0.069) 7.221 ======================= Grid point 417 (134/225) ======================= q-point: ( 0.33 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 2.604 7.808 5.453) 9.873 3.045 ( 7.451 14.720 1.442) 16.562 4.231 ( -12.188 2.645 1.989) 12.629 4.616 ( -21.155 4.226 -1.449) 21.622 5.174 ( 1.512 -12.122 9.025) 15.188 5.460 ( -5.231 1.344 10.096) 11.450 5.899 ( 8.892 -7.702 17.581) 21.154 6.279 ( 10.951 -1.242 20.075) 22.902 6.526 ( -3.303 -2.945 15.705) 16.317 6.879 ( -1.850 4.199 11.582) 12.458 7.509 ( 6.569 0.327 8.788) 10.976 7.614 ( 2.768 3.272 -1.218) 4.456 7.757 ( 2.752 2.957 -3.291) 5.210 7.890 ( -2.564 6.843 -1.845) 7.537 8.096 ( 4.041 -1.119 -0.414) 4.213 8.300 ( 0.306 -2.746 0.620) 2.831 8.634 ( -3.400 -3.129 -5.091) 6.875 8.689 ( -6.116 -1.016 -2.885) 6.838 ======================= Grid point 418 (135/225) ======================= q-point: ( 0.44 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 9.674 7.142 -2.773) 12.340 3.126 ( -1.370 10.772 -4.538) 11.769 4.069 ( -1.449 4.727 3.465) 6.038 4.219 ( -15.216 7.283 0.821) 16.889 5.237 ( 4.296 -10.425 8.934) 14.386 5.342 ( -5.790 -5.705 9.210) 12.284 6.093 ( 9.730 -5.870 16.876) 20.345 6.279 ( -7.618 -6.485 16.121) 18.973 6.632 ( 9.931 4.059 18.477) 21.365 6.802 ( -6.045 3.670 14.967) 16.553 7.615 ( 3.471 0.368 8.127) 8.845 7.646 ( 0.248 2.160 2.414) 3.249 7.798 ( 1.816 4.784 -4.128) 6.574 7.842 ( -2.276 5.861 -1.599) 6.488 8.191 ( 4.911 -1.371 1.653) 5.360 8.276 ( -2.818 -1.923 2.805) 4.417 8.579 ( -1.240 -2.656 -6.956) 7.549 8.596 ( -2.790 -1.935 -7.426) 8.165 ======================= Grid point 423 (136/225) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 0.000 24.804 9.630) 26.608 3.534 ( 0.000 12.965 13.727) 18.882 4.831 ( 0.000 -8.600 12.773) 15.399 5.012 ( 0.000 -11.369 9.398) 14.751 5.116 ( 0.000 11.554 25.250) 27.768 5.186 ( 0.000 1.554 7.064) 7.232 5.922 ( 0.000 -0.620 7.379) 7.405 6.065 ( 0.000 2.850 16.576) 16.820 6.474 ( 0.000 -10.667 10.847) 15.213 6.867 ( 0.000 -8.827 6.301) 10.846 7.189 ( 0.000 6.635 4.641) 8.097 7.495 ( 0.000 2.725 -1.582) 3.151 7.692 ( 0.000 6.874 -3.907) 7.907 7.954 ( 0.000 0.119 -2.869) 2.871 8.192 ( 0.000 8.153 -1.461) 8.283 8.193 ( 0.000 0.484 -0.332) 0.587 8.641 ( 0.000 -6.495 -0.538) 6.517 8.952 ( 0.000 -4.763 0.032) 4.763 ======================= Grid point 424 (137/225) ======================= q-point: ( 0.11 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 3.757 24.158 8.391) 25.848 3.404 ( -10.903 14.521 14.519) 23.249 4.793 ( -2.885 -11.542 9.851) 15.446 4.862 ( -11.627 6.681 7.751) 15.489 5.134 ( 5.518 -11.354 11.555) 17.113 5.397 ( 8.642 3.396 17.187) 19.536 5.816 ( -5.888 2.864 9.399) 11.455 6.026 ( -3.832 1.633 16.079) 16.610 6.475 ( 0.044 -8.745 12.640) 15.370 6.895 ( 2.219 -5.563 6.793) 9.057 7.244 ( 5.027 4.017 5.222) 8.287 7.529 ( 3.086 2.516 -1.585) 4.285 7.723 ( 2.725 6.627 -3.235) 7.862 7.966 ( 1.187 0.176 -2.213) 2.517 8.169 ( -1.979 7.592 -0.494) 7.861 8.205 ( 0.875 0.513 -1.483) 1.797 8.632 ( -0.923 -6.236 -0.957) 6.376 8.905 ( -4.412 -4.506 0.084) 6.307 ======================= Grid point 425 (138/225) ======================= q-point: ( 0.22 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( -9.016 15.621 12.355) 21.862 3.291 ( 6.270 23.403 5.244) 24.789 4.578 ( -14.196 2.876 1.751) 14.590 4.770 ( -1.073 -9.744 8.505) 12.978 5.124 ( -10.312 -5.265 3.850) 12.201 5.477 ( 5.996 -12.157 12.971) 18.762 5.723 ( -8.641 7.582 13.553) 17.772 6.056 ( 9.178 0.731 20.011) 22.028 6.476 ( 0.472 -4.141 15.748) 16.290 6.937 ( 1.554 -0.813 8.438) 8.618 7.373 ( 7.026 1.078 5.981) 9.290 7.608 ( 4.167 2.212 -1.184) 4.864 7.788 ( 3.340 6.046 -1.923) 7.170 8.005 ( 2.617 0.384 -0.468) 2.686 8.115 ( -3.116 7.649 -0.584) 8.280 8.226 ( 1.040 -1.023 -1.667) 2.215 8.602 ( -2.002 -5.579 -2.107) 6.291 8.785 ( -6.886 -3.950 -0.273) 7.944 ======================= Grid point 426 (139/225) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( 0.910 15.573 6.526) 16.910 3.415 ( 4.519 20.656 -0.383) 21.148 4.301 ( -11.506 2.996 1.888) 12.038 4.669 ( -12.569 -0.661 0.037) 12.586 4.929 ( -1.629 -10.439 7.420) 12.911 5.468 ( -12.591 1.050 9.348) 15.717 5.684 ( 10.545 -12.935 16.735) 23.634 6.193 ( 0.572 -6.728 17.318) 18.588 6.551 ( 7.989 5.099 18.879) 21.125 6.947 ( -0.970 2.024 10.523) 10.760 7.515 ( 6.575 0.646 6.882) 9.540 7.682 ( 2.582 2.484 0.884) 3.690 7.854 ( 3.086 5.652 -1.468) 6.605 8.046 ( -3.032 8.175 -0.229) 8.722 8.074 ( 3.669 -0.741 0.568) 3.786 8.242 ( 0.337 -2.326 -0.338) 2.374 8.552 ( -2.726 -4.763 -3.834) 6.695 8.642 ( -6.521 -3.620 -2.300) 7.805 ======================= Grid point 427 (140/225) ======================= q-point: ( 0.44 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( 9.657 14.006 -0.404) 17.017 3.403 ( -6.711 15.739 -4.201) 17.619 4.192 ( 2.411 5.604 2.504) 6.594 4.371 ( -13.374 5.512 -0.725) 14.483 5.012 ( 7.562 -9.662 9.423) 15.470 5.212 ( -11.611 -4.652 9.709) 15.834 5.909 ( 10.673 -12.119 15.977) 22.717 6.103 ( -7.797 -10.636 16.061) 20.782 6.742 ( 8.960 6.344 16.783) 20.055 6.887 ( -4.976 4.237 13.274) 14.796 7.634 ( 4.737 1.462 7.157) 8.706 7.697 ( -1.232 2.490 4.792) 5.539 7.917 ( 3.067 6.119 -2.319) 7.227 7.980 ( -3.153 7.043 -2.142) 8.008 8.161 ( 4.246 -1.294 3.376) 5.576 8.228 ( -1.954 -2.385 2.818) 4.177 8.508 ( -0.837 -4.145 -6.066) 7.394 8.536 ( -3.506 -3.874 -5.840) 7.837 ======================= Grid point 432 (141/225) ======================= q-point: ( 0.00 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.604 ( 0.000 19.228 7.356) 20.587 3.784 ( 0.000 10.323 11.566) 15.503 4.647 ( 0.000 -8.586 12.836) 15.443 4.719 ( 0.000 -13.708 12.026) 18.236 5.325 ( 0.000 8.902 4.684) 10.059 5.400 ( 0.000 13.950 16.725) 21.779 5.875 ( 0.000 -2.925 10.219) 10.629 6.073 ( 0.000 -2.435 15.675) 15.863 6.337 ( 0.000 -2.071 15.098) 15.239 6.628 ( 0.000 -13.631 12.149) 18.259 7.329 ( 0.000 6.462 3.329) 7.269 7.503 ( 0.000 -1.757 -0.069) 1.758 7.818 ( 0.000 5.443 -3.739) 6.604 7.948 ( 0.000 -0.980 -3.945) 4.065 8.251 ( 0.000 4.675 -1.410) 4.883 8.375 ( 0.000 8.832 -5.073) 10.185 8.512 ( 0.000 -5.049 3.726) 6.275 8.815 ( 0.000 -8.575 0.986) 8.632 ======================= Grid point 433 (142/225) ======================= q-point: ( 0.11 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.605 ( -1.353 16.327 7.453) 17.998 3.730 ( -3.032 15.280 10.755) 18.930 4.570 ( -4.408 -8.514 11.143) 14.700 4.828 ( 6.648 -13.679 12.029) 19.391 5.065 ( -14.121 9.298 6.440) 18.093 5.437 ( -8.869 -2.949 6.052) 11.135 5.901 ( 7.484 6.475 17.257) 19.893 6.048 ( -4.565 0.947 14.644) 15.368 6.372 ( 3.294 -0.960 15.869) 16.236 6.708 ( 6.818 -12.093 11.760) 18.194 7.349 ( 2.161 5.730 3.587) 7.097 7.531 ( 2.627 -2.150 0.081) 3.396 7.844 ( 2.274 5.084 -2.920) 6.289 7.961 ( 1.278 -0.860 -3.021) 3.391 8.251 ( -0.023 4.400 -1.474) 4.640 8.352 ( -2.206 8.702 -4.418) 10.006 8.507 ( -0.526 -5.095 2.654) 5.769 8.775 ( -3.787 -8.158 1.066) 9.057 ======================= Grid point 434 (143/225) ======================= q-point: ( 0.22 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( -5.806 16.470 9.390) 19.827 3.749 ( 3.677 17.833 4.811) 18.833 4.465 ( -7.307 -7.506 6.739) 12.456 4.783 ( -8.273 6.630 4.607) 11.559 4.929 ( -5.272 -13.244 6.644) 15.727 5.231 ( -2.573 -11.743 8.784) 14.889 5.866 ( -11.529 6.584 12.734) 18.396 6.061 ( 3.365 -1.119 17.526) 17.881 6.486 ( 8.578 5.501 17.957) 20.647 6.853 ( 6.356 -7.378 11.416) 15.005 7.424 ( 5.156 3.989 4.413) 7.872 7.602 ( 4.090 -2.660 0.776) 4.940 7.900 ( 2.950 4.601 -1.067) 5.569 8.001 ( 2.601 -0.734 -0.638) 2.777 8.246 ( -0.560 3.660 -0.924) 3.816 8.290 ( -3.684 7.817 -3.859) 9.464 8.489 ( -1.302 -4.865 0.379) 5.051 8.671 ( -5.966 -7.048 0.912) 9.279 ======================= Grid point 435 (144/225) ======================= q-point: ( 0.33 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.442 ( 0.299 18.574 6.143) 19.566 3.826 ( 2.254 16.952 -0.601) 17.112 4.251 ( -10.991 -7.413 2.366) 13.467 4.621 ( -13.364 -6.801 -1.709) 15.092 4.799 ( 2.868 2.266 10.082) 10.724 5.356 ( 9.137 -16.022 11.458) 21.714 5.594 ( -13.556 8.393 13.273) 20.746 6.026 ( -5.929 -9.642 15.501) 19.194 6.694 ( 10.231 8.174 17.370) 21.753 6.946 ( 2.553 -2.323 11.459) 11.968 7.549 ( 6.546 2.803 5.594) 9.055 7.688 ( 3.863 -1.894 2.995) 5.242 7.959 ( 2.757 4.317 0.264) 5.129 8.061 ( 2.919 -0.963 1.221) 3.307 8.207 ( -3.747 7.070 0.485) 8.017 8.231 ( -1.261 1.517 -2.160) 2.925 8.454 ( -1.953 -4.293 -2.665) 5.417 8.546 ( -5.818 -5.597 -0.556) 8.092 ======================= Grid point 436 (145/225) ======================= q-point: ( 0.44 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.532 ( 8.221 17.414 1.194) 19.294 3.741 ( -10.226 17.187 -2.849) 20.201 4.174 ( 4.444 -9.048 1.422) 10.180 4.350 ( -11.586 -8.447 -1.693) 14.438 4.968 ( 11.840 7.264 10.490) 17.406 5.248 ( -14.694 8.048 9.375) 19.198 5.622 ( 11.344 -15.112 15.130) 24.207 5.852 ( -10.422 -13.886 14.677) 22.734 6.869 ( 6.476 5.625 14.693) 17.014 6.954 ( -1.841 1.916 12.448) 12.728 7.673 ( 5.057 2.322 6.900) 8.864 7.732 ( -0.256 0.645 6.378) 6.416 8.017 ( 3.128 3.312 -1.670) 4.852 8.081 ( -2.201 1.180 -3.813) 4.558 8.167 ( 1.089 2.941 6.873) 7.555 8.203 ( -1.576 0.439 4.010) 4.331 8.423 ( -0.590 -3.876 -5.835) 7.030 8.449 ( -3.266 -4.328 -4.139) 6.821 ======================= Grid point 441 (146/225) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.866 ( 0.000 -4.645 8.245) 9.463 3.866 ( 0.000 4.645 8.245) 9.463 4.547 ( 0.000 -1.142 13.291) 13.340 4.547 ( 0.000 1.142 13.291) 13.340 5.493 ( 0.000 -5.600 4.544) 7.211 5.493 ( 0.000 5.600 4.544) 7.211 5.945 ( 0.000 -9.246 16.722) 19.108 5.945 ( 0.000 9.246 16.722) 19.108 6.392 ( 0.000 -7.633 16.252) 17.955 6.392 ( 0.000 7.633 16.252) 17.955 7.439 ( 0.000 -4.325 1.920) 4.732 7.439 ( 0.000 4.325 1.920) 4.732 7.907 ( 0.000 -3.192 -4.077) 5.178 7.907 ( 0.000 3.192 -4.077) 5.178 8.361 ( 0.000 -5.702 -4.271) 7.124 8.361 ( 0.000 5.702 -4.271) 7.124 8.617 ( 0.000 -10.405 3.297) 10.915 8.617 ( 0.000 10.405 3.297) 10.915 ======================= Grid point 443 (147/225) ======================= q-point: ( 0.11 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.845 ( -1.830 -5.583 7.782) 9.751 3.845 ( -1.830 5.583 7.782) 9.751 4.567 ( 1.666 -9.169 12.611) 15.680 4.567 ( 1.666 9.169 12.611) 15.680 5.280 ( -15.728 -10.594 4.400) 19.467 5.280 ( -15.728 10.594 4.400) 19.467 6.030 ( 2.899 -3.959 15.613) 16.365 6.030 ( 2.899 3.959 15.613) 16.365 6.462 ( 7.415 -9.964 16.223) 20.432 6.462 ( 7.415 9.964 16.223) 20.432 7.458 ( 1.899 -4.740 1.997) 5.483 7.458 ( 1.899 4.740 1.997) 5.483 7.924 ( 1.665 -2.837 -3.145) 4.551 7.924 ( 1.665 2.837 -3.145) 4.551 8.356 ( -0.531 -5.389 -4.628) 7.123 8.356 ( -0.531 5.389 -4.628) 7.123 8.587 ( -2.766 -9.735 3.525) 10.717 8.587 ( -2.766 9.735 3.525) 10.717 ======================= Grid point 445 (148/225) ======================= q-point: ( 0.22 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.807 ( -1.415 -10.798 6.565) 12.716 3.807 ( -1.415 10.798 6.565) 12.716 4.569 ( -4.194 -16.196 6.982) 18.128 4.569 ( -4.194 16.196 6.982) 18.128 5.000 ( -7.940 -10.885 6.357) 14.897 5.000 ( -7.940 10.885 6.357) 14.897 5.991 ( -6.060 -5.373 14.532) 16.637 5.991 ( -6.060 5.373 14.532) 16.637 6.663 ( 10.587 -10.357 15.689) 21.575 6.663 ( 10.587 10.357 15.689) 21.575 7.520 ( 4.146 -4.897 2.647) 6.941 7.520 ( 4.146 4.897 2.647) 6.941 7.970 ( 2.672 -2.400 -0.813) 3.683 7.970 ( 2.672 2.400 -0.813) 3.683 8.333 ( -1.875 -4.067 -5.010) 6.720 8.333 ( -1.875 4.067 -5.010) 6.720 8.514 ( -4.020 -7.557 3.429) 9.221 8.514 ( -4.020 7.557 3.429) 9.221 ======================= Grid point 447 (149/225) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.806 ( 1.721 -15.707 4.445) 16.414 3.806 ( 1.721 15.707 4.445) 16.414 4.354 ( -13.964 -15.593 -0.943) 20.953 4.354 ( -13.964 15.593 -0.943) 20.953 5.022 ( 7.700 -15.559 10.788) 20.439 5.022 ( 7.700 15.559 10.788) 20.439 5.809 ( -11.171 -11.379 13.602) 20.959 5.809 ( -11.171 11.379 13.602) 20.959 6.852 ( 7.271 -6.715 14.240) 17.342 6.852 ( 7.271 6.715 14.240) 17.342 7.622 ( 5.488 -4.001 4.385) 8.084 7.622 ( 5.488 4.001 4.385) 8.084 8.026 ( 2.558 -2.448 1.204) 3.740 8.026 ( 2.558 2.448 1.204) 3.740 8.277 ( -3.313 -1.356 -2.335) 4.274 8.277 ( -3.313 1.356 -2.335) 4.274 8.436 ( -3.354 -3.921 0.271) 5.167 8.436 ( -3.354 3.921 0.271) 5.167 ======================= Grid point 449 (150/225) ======================= q-point: ( 0.44 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.889 ( 6.388 -17.015 1.732) 18.257 3.889 ( 6.388 17.015 1.732) 18.257 4.084 ( -11.401 -16.010 -1.704) 19.729 4.084 ( -11.401 16.010 -1.704) 19.729 5.228 ( 10.554 -14.720 9.323) 20.371 5.228 ( 10.554 14.720 9.323) 20.371 5.563 ( -11.454 -13.001 14.340) 22.491 5.563 ( -11.454 13.001 14.340) 22.491 6.952 ( 2.466 -2.231 12.952) 13.372 6.952 ( 2.466 2.231 12.952) 13.372 7.719 ( 3.071 -1.813 6.882) 7.751 7.719 ( 3.071 1.813 6.882) 7.751 8.062 ( 0.736 -1.713 -1.799) 2.592 8.062 ( 0.736 1.713 -1.799) 2.592 8.220 ( -1.612 -0.540 6.251) 6.478 8.220 ( -1.612 0.540 6.251) 6.478 8.384 ( -1.519 -1.046 -5.513) 5.813 8.384 ( -1.519 1.046 -5.513) 5.813 ======================= Grid point 486 (151/225) ======================= q-point: ( 0.00 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 0.000 0.000 14.096) 14.096 3.414 ( 0.000 0.000 5.662) 5.662 5.076 ( 0.000 0.000 5.613) 5.613 5.219 ( 0.000 0.000 6.806) 6.806 5.467 ( 0.000 0.000 26.369) 26.369 5.776 ( 0.000 0.000 6.155) 6.155 6.003 ( 0.000 0.000 2.154) 2.154 6.208 ( 0.000 0.000 17.760) 17.760 6.918 ( 0.000 0.000 -3.759) 3.759 6.961 ( 0.000 0.000 5.535) 5.535 7.187 ( 0.000 0.000 2.576) 2.576 7.301 ( 0.000 0.000 -3.965) 3.965 7.413 ( 0.000 0.000 -0.810) 0.810 7.889 ( 0.000 0.000 -5.889) 5.889 7.999 ( 0.000 0.000 1.539) 1.539 8.200 ( 0.000 0.000 -2.465) 2.465 8.811 ( 0.000 0.000 2.073) 2.073 9.013 ( 0.000 0.000 -0.798) 0.798 ======================= Grid point 487 (152/225) ======================= q-point: ( 0.11 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 2.402 0.000 12.463) 12.692 3.292 ( -10.948 0.000 6.952) 12.969 4.855 ( -15.792 0.000 6.211) 16.969 5.197 ( -3.523 0.000 4.700) 5.874 5.529 ( 2.271 0.000 13.530) 13.720 5.802 ( -15.215 0.000 1.702) 15.310 5.974 ( 16.831 0.000 15.692) 23.011 6.208 ( 0.202 0.000 17.249) 17.251 6.934 ( 2.426 0.000 6.768) 7.190 7.078 ( -7.086 0.000 2.185) 7.415 7.126 ( 12.167 0.000 -2.026) 12.334 7.384 ( 4.488 0.000 -1.044) 4.608 7.461 ( 4.644 0.000 -2.934) 5.493 7.867 ( -2.125 0.000 -5.379) 5.784 8.003 ( 0.491 0.000 0.974) 1.091 8.215 ( 1.402 0.000 -2.946) 3.263 8.787 ( -2.372 0.000 1.881) 3.028 8.970 ( -4.079 0.000 -0.246) 4.086 ======================= Grid point 488 (153/225) ======================= q-point: ( 0.22 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 3.559 0.000 7.960) 8.720 3.030 ( -12.813 0.000 7.027) 14.613 4.529 ( -15.358 0.000 3.267) 15.702 4.971 ( -19.321 0.000 -2.234) 19.449 5.550 ( 0.199 0.000 8.028) 8.031 5.578 ( -4.593 0.000 6.366) 7.850 6.230 ( 2.383 0.000 16.299) 16.472 6.348 ( 18.062 0.000 19.312) 26.442 6.936 ( -6.711 0.000 5.061) 8.406 7.000 ( 3.518 0.000 9.431) 10.066 7.374 ( 11.156 0.000 -1.488) 11.255 7.463 ( 3.420 0.000 -1.184) 3.619 7.580 ( 6.386 0.000 -3.979) 7.524 7.804 ( -3.809 0.000 -4.041) 5.553 8.023 ( 1.640 0.000 -0.500) 1.715 8.256 ( 2.622 0.000 -3.720) 4.552 8.713 ( -4.860 0.000 1.221) 5.011 8.854 ( -6.922 0.000 0.846) 6.974 ======================= Grid point 489 (154/225) ======================= q-point: ( 0.33 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -5.005 0.000 2.384) 5.544 2.925 ( 2.140 0.000 1.505) 2.616 4.247 ( -11.609 0.000 2.231) 11.821 4.515 ( -22.190 0.000 -2.935) 22.383 5.546 ( -0.372 0.000 7.177) 7.187 5.546 ( -0.355 0.000 7.247) 7.256 6.316 ( 6.010 0.000 15.434) 16.563 6.671 ( 11.810 0.000 17.717) 21.292 6.808 ( -4.715 0.000 9.150) 10.294 7.058 ( 1.648 0.000 10.846) 10.970 7.522 ( 2.279 0.000 -2.693) 3.528 7.566 ( 7.108 0.000 -2.685) 7.598 7.705 ( 5.191 0.000 -3.185) 6.090 7.723 ( -3.501 0.000 -1.437) 3.785 8.083 ( 4.598 0.000 -1.701) 4.903 8.320 ( 3.605 0.000 -3.001) 4.690 8.588 ( -7.316 0.000 -0.308) 7.323 8.699 ( -7.922 0.000 1.163) 8.007 ======================= Grid point 490 (155/225) ======================= q-point: ( 0.44 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( 3.877 0.000 -3.947) 5.532 2.921 ( -2.896 0.000 -4.537) 5.382 4.083 ( -3.343 0.000 2.614) 4.244 4.156 ( -11.136 0.000 0.766) 11.163 5.538 ( -0.143 0.000 6.798) 6.800 5.540 ( -0.282 0.000 7.225) 7.231 6.466 ( 8.205 0.000 14.433) 16.602 6.633 ( -7.704 0.000 12.810) 14.948 6.928 ( 8.488 0.000 14.614) 16.900 7.048 ( -3.068 0.000 12.579) 12.948 7.561 ( 1.814 0.000 -4.355) 4.718 7.605 ( -2.235 0.000 -6.209) 6.599 7.731 ( 3.396 0.000 1.404) 3.675 7.767 ( 0.534 0.000 -1.504) 1.596 8.220 ( 8.448 0.000 -0.649) 8.473 8.384 ( -2.360 0.000 5.290) 5.793 8.441 ( -1.699 0.000 -7.909) 8.089 8.543 ( -6.982 0.000 -0.729) 7.020 ======================= Grid point 495 (156/225) ======================= q-point: ( 0.00 0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( 0.000 15.310 12.222) 19.590 3.507 ( 0.000 8.634 5.822) 10.413 5.110 ( 0.000 3.124 5.370) 6.212 5.174 ( 0.000 -4.493 7.569) 8.802 5.479 ( 0.000 1.478 23.520) 23.567 5.602 ( 0.000 -13.769 7.966) 15.907 6.018 ( 0.000 1.551 3.589) 3.910 6.291 ( 0.000 5.322 15.507) 16.395 6.847 ( 0.000 -8.730 6.401) 10.825 6.946 ( 0.000 2.133 -3.048) 3.720 7.190 ( 0.000 0.590 2.733) 2.796 7.372 ( 0.000 4.962 -2.717) 5.657 7.482 ( 0.000 6.048 -2.066) 6.391 7.907 ( 0.000 0.988 -4.002) 4.123 8.019 ( 0.000 2.642 -0.997) 2.824 8.183 ( 0.000 -1.284 -1.975) 2.356 8.776 ( 0.000 -3.251 2.787) 4.282 9.003 ( 0.000 -1.157 -0.713) 1.359 ======================= Grid point 496 (157/225) ======================= q-point: ( 0.11 0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 2.044 14.988 10.739) 18.552 3.385 ( -10.901 8.785 7.176) 15.732 4.884 ( -16.119 2.753 5.663) 17.305 5.149 ( -2.981 -5.178 6.417) 8.768 5.458 ( -2.179 -5.689 8.028) 10.078 5.806 ( 0.134 -6.906 6.634) 9.577 5.906 ( 4.757 3.516 15.535) 16.623 6.282 ( 0.240 4.020 15.462) 15.978 6.852 ( 0.036 -8.349 7.172) 11.007 7.006 ( 3.301 0.324 1.560) 3.665 7.241 ( 6.140 4.035 0.794) 7.390 7.419 ( 3.797 3.283 -1.932) 5.379 7.518 ( 3.325 5.524 -3.133) 7.169 7.905 ( -0.262 2.719 -4.150) 4.968 8.012 ( -0.557 1.566 -0.712) 1.809 8.196 ( 1.249 -1.462 -2.404) 3.079 8.753 ( -2.287 -3.168 2.457) 4.615 8.961 ( -3.972 -1.053 -0.103) 4.110 ======================= Grid point 497 (158/225) ======================= q-point: ( 0.22 0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( 2.986 14.186 6.603) 15.930 3.124 ( -12.743 9.089 7.416) 17.320 4.551 ( -15.608 2.205 2.603) 15.976 4.982 ( -15.783 0.034 -0.310) 15.786 5.344 ( -4.730 -11.229 5.056) 13.192 5.712 ( -2.606 4.620 6.847) 8.661 6.094 ( 5.383 -9.230 16.527) 19.681 6.411 ( 12.624 2.677 18.430) 22.499 6.833 ( -1.902 -5.935 8.583) 10.607 7.058 ( 2.230 2.766 7.150) 7.984 7.413 ( 9.233 2.080 -0.399) 9.472 7.501 ( 3.897 2.959 -1.600) 5.148 7.600 ( 4.042 3.894 -4.575) 7.241 7.890 ( -1.288 7.018 -3.323) 7.871 8.013 ( 1.185 -0.807 -0.976) 1.734 8.234 ( 2.497 -1.854 -3.102) 4.393 8.681 ( -4.720 -2.927 1.431) 5.736 8.849 ( -6.704 -0.740 1.238) 6.857 ======================= Grid point 498 (159/225) ======================= q-point: ( 0.33 0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( -5.063 9.247 3.252) 11.033 3.063 ( 1.186 12.794 0.434) 12.856 4.268 ( -11.363 2.221 1.693) 11.702 4.575 ( -20.581 4.904 -2.380) 21.291 5.326 ( 1.801 -13.046 6.487) 14.681 5.629 ( -5.690 0.833 7.194) 9.210 6.221 ( 7.948 -8.753 14.648) 18.824 6.639 ( 4.710 -4.286 15.639) 16.886 6.810 ( 2.870 1.848 12.781) 13.229 7.092 ( 0.690 2.547 9.655) 10.009 7.564 ( 3.173 3.805 -2.695) 5.640 7.598 ( 7.078 -0.862 0.527) 7.150 7.659 ( 1.588 4.293 -5.712) 7.319 7.861 ( -1.362 7.653 -1.841) 7.988 8.074 ( 4.908 -0.655 -1.479) 5.168 8.299 ( 3.852 -1.826 -2.174) 4.785 8.559 ( -7.080 -2.568 -0.496) 7.547 8.698 ( -7.766 -0.321 2.015) 8.029 ======================= Grid point 499 (160/225) ======================= q-point: ( 0.44 0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 4.178 9.204 -2.963) 10.533 3.034 ( -4.224 10.572 -4.632) 12.291 4.125 ( -1.509 4.175 2.228) 4.966 4.230 ( -11.697 6.354 0.418) 13.318 5.392 ( 4.453 -10.539 6.789) 13.304 5.503 ( -6.128 -5.641 7.045) 10.909 6.403 ( 9.168 -6.539 14.036) 17.995 6.575 ( -7.123 -5.988 13.372) 16.291 6.956 ( 7.511 2.938 13.951) 16.114 7.069 ( -3.297 2.066 11.676) 12.308 7.609 ( 1.714 4.253 -3.686) 5.884 7.640 ( -1.150 2.375 -4.046) 4.831 7.749 ( 5.353 3.354 -1.066) 6.407 7.827 ( -2.376 4.551 -1.496) 5.347 8.211 ( 8.065 -0.803 -0.584) 8.126 8.368 ( -2.876 -1.333 5.751) 6.566 8.424 ( -0.062 -1.587 -7.422) 7.590 8.541 ( -7.319 -0.299 0.574) 7.347 ======================= Grid point 504 (161/225) ======================= q-point: ( 0.00 0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.325 ( 0.000 21.191 8.623) 22.878 3.730 ( 0.000 12.326 6.063) 13.736 5.041 ( 0.000 -8.242 8.853) 12.096 5.146 ( 0.000 -4.745 5.082) 6.953 5.350 ( 0.000 -5.091 8.567) 9.966 5.540 ( 0.000 4.545 15.791) 16.432 6.062 ( 0.000 2.610 8.135) 8.543 6.364 ( 0.000 1.607 13.526) 13.621 6.677 ( 0.000 -6.936 9.131) 11.467 6.951 ( 0.000 -2.833 1.534) 3.221 7.238 ( 0.000 4.547 1.172) 4.696 7.457 ( 0.000 2.885 -2.308) 3.694 7.619 ( 0.000 6.780 -3.082) 7.448 7.906 ( 0.000 -0.961 -2.206) 2.407 8.112 ( 0.000 5.703 -5.512) 7.931 8.169 ( 0.000 0.253 -1.869) 1.886 8.698 ( 0.000 -3.700 5.096) 6.298 8.956 ( 0.000 -3.622 0.161) 3.626 ======================= Grid point 505 (162/225) ======================= q-point: ( 0.11 0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( 1.098 20.442 7.146) 21.683 3.624 ( -9.468 14.029 7.601) 18.554 4.927 ( -11.769 -4.240 4.527) 13.304 5.022 ( -9.128 -0.967 8.243) 12.337 5.311 ( 1.359 -9.525 6.282) 11.490 5.642 ( -1.103 -6.448 7.082) 9.641 6.058 ( 3.100 9.161 14.678) 17.578 6.321 ( -2.468 -0.023 13.620) 13.842 6.699 ( 2.224 -5.493 9.373) 11.089 7.009 ( 4.426 -1.660 4.448) 6.490 7.297 ( 5.275 2.808 0.864) 6.038 7.490 ( 3.000 2.725 -2.337) 4.678 7.653 ( 3.026 6.885 -3.395) 8.252 7.925 ( 1.894 -0.637 -1.966) 2.804 8.096 ( -1.431 5.876 -5.209) 7.982 8.177 ( 0.773 0.097 -2.057) 2.200 8.677 ( -2.130 -3.675 4.536) 6.214 8.918 ( -3.651 -3.391 0.830) 5.051 ======================= Grid point 506 (163/225) ======================= q-point: ( 0.22 0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.335 ( -4.880 14.798 3.828) 16.045 3.425 ( -5.006 21.183 7.932) 23.167 4.606 ( -16.034 2.003 1.128) 16.198 4.909 ( -5.833 -6.692 5.427) 10.404 5.167 ( -12.461 -6.156 1.059) 13.939 5.674 ( 5.240 -10.049 7.730) 13.718 5.988 ( -8.227 1.390 12.353) 14.906 6.430 ( 9.012 -0.723 17.038) 19.288 6.756 ( 3.821 -0.877 12.280) 12.891 7.094 ( 3.433 0.485 7.116) 7.916 7.430 ( 7.170 0.511 0.399) 7.200 7.568 ( 4.326 2.716 -2.406) 5.646 7.726 ( 3.655 6.951 -3.919) 8.777 7.983 ( 3.465 -0.441 -1.368) 3.751 8.057 ( -2.159 6.868 -4.260) 8.366 8.202 ( 1.903 -0.601 -2.204) 2.973 8.611 ( -4.363 -3.491 2.988) 6.336 8.815 ( -6.116 -2.749 2.437) 7.134 ======================= Grid point 507 (164/225) ======================= q-point: ( 0.33 0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -4.716 15.642 3.647) 16.739 3.404 ( -1.364 19.813 -0.500) 19.866 4.326 ( -10.295 2.246 0.663) 10.558 4.652 ( -16.589 1.144 -1.250) 16.675 5.066 ( 2.152 -10.881 6.205) 12.709 5.623 ( -10.813 -0.178 6.598) 12.668 5.987 ( 8.612 -13.371 13.334) 20.755 6.505 ( -2.006 -8.431 13.755) 16.257 6.887 ( 8.174 5.170 14.814) 17.691 7.140 ( 0.888 1.853 8.684) 8.924 7.576 ( 6.667 0.023 0.238) 6.671 7.654 ( 3.718 3.795 -2.432) 5.843 7.796 ( 3.196 7.247 -4.092) 8.915 7.990 ( -2.815 3.821 -4.008) 6.213 8.080 ( 4.446 2.110 -0.741) 4.976 8.265 ( 4.377 -0.961 -0.449) 4.504 8.497 ( -6.607 -3.075 0.756) 7.327 8.677 ( -7.159 -1.872 3.801) 8.319 ======================= Grid point 508 (165/225) ======================= q-point: ( 0.44 0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 4.288 15.774 -1.330) 16.400 3.319 ( -6.683 16.693 -4.110) 18.444 4.225 ( 1.001 3.983 1.023) 4.232 4.356 ( -11.127 4.023 -0.706) 11.853 5.177 ( 8.024 -8.473 7.258) 13.742 5.380 ( -11.485 -4.069 7.356) 14.233 6.196 ( 10.518 -13.510 12.738) 21.340 6.392 ( -8.153 -11.804 12.832) 19.247 7.038 ( 6.019 4.772 12.857) 14.977 7.125 ( -2.427 3.151 10.450) 11.182 7.682 ( 3.309 2.108 -0.750) 3.994 7.705 ( 0.942 4.496 -2.039) 5.026 7.860 ( 3.128 6.277 -3.489) 7.833 7.926 ( -3.278 4.650 -3.473) 6.666 8.193 ( 6.645 -0.754 -0.960) 6.756 8.342 ( -6.492 -1.210 4.072) 7.758 8.385 ( 5.297 -1.767 -2.407) 6.080 8.527 ( -7.351 -1.112 3.455) 8.198 ======================= Grid point 513 (166/225) ======================= q-point: ( 0.00 0.38 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.736 ( 0.000 18.090 6.108) 19.093 3.958 ( 0.000 8.668 5.938) 10.507 4.864 ( 0.000 -8.280 9.076) 12.285 4.909 ( 0.000 -12.531 7.451) 14.579 5.430 ( 0.000 7.612 5.680) 9.497 5.625 ( 0.000 1.984 6.426) 6.725 6.129 ( 0.000 4.663 14.470) 15.203 6.355 ( 0.000 -2.626 12.611) 12.881 6.601 ( 0.000 -0.119 11.287) 11.288 6.832 ( 0.000 -8.051 7.934) 11.303 7.348 ( 0.000 5.449 -0.550) 5.477 7.480 ( 0.000 -0.594 -1.895) 1.985 7.742 ( 0.000 5.138 -3.601) 6.275 7.876 ( 0.000 -1.919 -3.168) 3.704 8.195 ( 0.000 2.052 -3.813) 4.330 8.212 ( 0.000 3.307 -8.650) 9.260 8.660 ( 0.000 0.663 7.993) 8.020 8.857 ( 0.000 -5.990 2.574) 6.520 ======================= Grid point 514 (167/225) ======================= q-point: ( 0.11 0.38 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.721 ( -1.889 16.333 4.780) 17.123 3.907 ( -3.992 11.608 6.725) 13.997 4.753 ( -6.453 -6.847 7.356) 11.943 5.018 ( 2.809 -10.810 7.567) 13.491 5.185 ( -13.850 5.567 5.685) 15.973 5.525 ( -11.778 -6.470 3.157) 13.804 6.236 ( 6.801 7.221 15.426) 18.340 6.314 ( -3.854 0.085 12.116) 12.715 6.648 ( 5.084 0.919 11.778) 12.861 6.916 ( 7.000 -7.206 8.895) 13.418 7.373 ( 2.588 4.316 -0.404) 5.049 7.507 ( 2.562 -1.053 -2.013) 3.424 7.776 ( 3.028 5.015 -3.532) 6.840 7.900 ( 2.292 -1.673 -2.949) 4.093 8.187 ( -0.781 2.644 -5.134) 5.827 8.215 ( 0.285 2.824 -6.587) 7.172 8.637 ( -2.213 0.539 7.569) 7.904 8.824 ( -3.083 -5.652 3.146) 7.166 ======================= Grid point 515 (168/225) ======================= q-point: ( 0.22 0.38 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.638 ( -5.807 14.922 3.967) 16.496 3.847 ( -1.523 16.270 4.896) 17.058 4.556 ( -13.737 -4.206 2.779) 14.632 4.871 ( -8.963 1.233 4.086) 9.927 5.023 ( -10.405 -6.659 3.483) 12.835 5.401 ( 4.226 -14.633 7.806) 17.115 6.091 ( -12.353 7.213 9.744) 17.308 6.377 ( 0.660 -4.670 13.790) 14.574 6.808 ( 9.929 5.595 14.291) 18.279 7.062 ( 6.254 -3.809 9.345) 11.872 7.460 ( 5.829 2.573 -0.033) 6.372 7.581 ( 4.646 -1.457 -2.036) 5.277 7.850 ( 3.831 4.986 -3.537) 7.214 7.964 ( 3.623 -1.274 -2.726) 4.710 8.163 ( -1.465 3.447 -4.943) 6.202 8.225 ( 0.807 1.766 -4.310) 4.727 8.571 ( -4.185 0.431 6.471) 7.718 8.737 ( -5.157 -4.770 4.533) 8.360 ======================= Grid point 516 (169/225) ======================= q-point: ( 0.33 0.38 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.534 ( -3.151 17.596 3.046) 18.133 3.812 ( -3.192 18.141 -0.472) 18.426 4.276 ( -10.727 -7.046 0.317) 12.838 4.589 ( -15.858 -8.265 -1.368) 17.935 4.977 ( 4.958 4.373 7.808) 10.231 5.539 ( 4.677 -13.309 7.543) 15.997 5.839 ( -9.218 4.675 10.816) 14.960 6.301 ( -7.188 -11.629 11.970) 18.171 7.004 ( 8.218 5.915 13.600) 16.955 7.156 ( 2.830 -0.615 9.329) 9.768 7.598 ( 7.157 2.074 0.414) 7.463 7.690 ( 5.431 -0.449 -1.461) 5.642 7.923 ( 2.965 4.943 -3.562) 6.776 8.018 ( 0.709 -0.128 -4.272) 4.332 8.143 ( 0.273 3.312 -2.803) 4.348 8.260 ( 2.914 -0.700 -2.133) 3.679 8.468 ( -5.737 1.117 5.754) 8.202 8.621 ( -6.055 -3.619 5.871) 9.177 ======================= Grid point 517 (170/225) ======================= q-point: ( 0.44 0.38 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 4.042 18.295 -0.217) 18.737 3.682 ( -8.479 18.436 -2.951) 20.506 4.188 ( 1.937 -8.854 0.081) 9.064 4.317 ( -10.096 -8.505 -1.541) 13.290 5.151 ( 11.253 7.038 8.023) 15.509 5.410 ( -12.987 6.292 7.097) 16.081 5.889 ( 9.992 -15.030 11.512) 21.407 6.111 ( -10.722 -15.368 11.246) 21.854 7.131 ( 4.214 3.935 11.455) 12.824 7.179 ( -0.557 1.758 9.931) 10.100 7.730 ( 5.049 2.489 0.262) 5.635 7.772 ( 1.526 1.782 -0.620) 2.427 7.961 ( 1.096 3.212 -3.705) 5.025 7.994 ( -2.076 1.681 -4.629) 5.344 8.197 ( 4.726 1.530 -2.039) 5.370 8.303 ( -3.245 -2.571 -4.840) 6.370 8.385 ( 2.244 1.895 9.715) 10.150 8.494 ( -6.203 -2.173 6.612) 9.323 ======================= Grid point 522 (171/225) ======================= q-point: ( 0.00 -0.50 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.001 ( 0.000 -6.126 5.413) 8.175 4.001 ( 0.000 6.126 5.413) 8.175 4.762 ( 0.000 -0.286 8.587) 8.591 4.762 ( 0.000 0.286 8.587) 8.591 5.579 ( 0.000 -5.958 3.957) 7.152 5.579 ( 0.000 5.958 3.957) 7.152 6.257 ( 0.000 -6.720 14.188) 15.699 6.257 ( 0.000 6.720 14.188) 15.699 6.671 ( 0.000 -6.589 11.652) 13.386 6.671 ( 0.000 6.589 11.652) 13.386 7.439 ( 0.000 -3.305 -1.245) 3.532 7.439 ( 0.000 3.305 -1.245) 3.532 7.826 ( 0.000 -3.175 -3.835) 4.979 7.826 ( 0.000 3.175 -3.835) 4.979 8.232 ( 0.000 -0.995 -7.297) 7.365 8.232 ( 0.000 0.995 -7.297) 7.365 8.731 ( 0.000 -5.698 6.354) 8.535 8.731 ( 0.000 5.698 6.354) 8.535 ======================= Grid point 524 (172/225) ======================= q-point: ( 0.11 -0.50 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.968 ( -2.819 -6.483 4.750) 8.517 3.968 ( -2.819 6.483 4.750) 8.517 4.775 ( 0.284 -9.251 8.468) 12.545 4.775 ( 0.284 9.251 8.468) 12.545 5.361 ( -16.334 -9.338 3.636) 19.163 5.361 ( -16.334 9.338 3.636) 19.163 6.316 ( 1.318 -1.025 12.780) 12.889 6.316 ( 1.318 1.025 12.780) 12.889 6.748 ( 7.895 -8.097 12.355) 16.749 6.748 ( 7.895 8.097 12.355) 16.749 7.457 ( 1.890 -3.627 -1.390) 4.320 7.457 ( 1.890 3.627 -1.390) 4.320 7.855 ( 2.711 -2.874 -3.586) 5.335 7.855 ( 2.711 2.874 -3.586) 5.335 8.230 ( -0.237 -1.238 -6.865) 6.980 8.230 ( -0.237 1.238 -6.865) 6.980 8.705 ( -2.502 -5.460 6.518) 8.863 8.705 ( -2.502 5.460 6.518) 8.863 ======================= Grid point 526 (173/225) ======================= q-point: ( 0.22 -0.50 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.905 ( -2.859 -9.273 3.430) 10.292 3.905 ( -2.859 9.273 3.430) 10.292 4.670 ( -13.149 -14.245 3.669) 19.730 4.670 ( -13.149 14.245 3.669) 19.730 5.127 ( -2.329 -11.687 6.182) 13.425 5.127 ( -2.329 11.687 6.182) 13.425 6.248 ( -7.290 -7.596 11.080) 15.284 6.248 ( -7.290 7.596 11.080) 15.284 6.947 ( 9.729 -7.065 12.588) 17.408 6.947 ( 9.729 7.065 12.588) 17.408 7.526 ( 4.942 -3.490 -1.141) 6.157 7.526 ( 4.942 3.490 -1.141) 6.157 7.926 ( 3.868 -2.647 -3.322) 5.746 7.926 ( 3.868 2.647 -3.322) 5.746 8.221 ( -0.638 -2.044 -5.553) 5.951 8.221 ( -0.638 2.044 -5.553) 5.951 8.633 ( -4.291 -4.937 6.883) 9.495 8.633 ( -4.291 4.937 6.883) 9.495 ======================= Grid point 528 (174/225) ======================= q-point: ( 0.33 -0.50 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.868 ( -0.404 -13.357 1.895) 13.497 3.868 ( -0.404 13.357 1.895) 13.497 4.333 ( -16.533 -14.252 -0.971) 21.849 4.333 ( -16.533 14.252 -0.971) 21.849 5.209 ( 7.838 -16.023 8.163) 19.616 5.209 ( 7.838 16.023 8.163) 19.616 6.047 ( -11.579 -12.737 10.225) 20.021 6.047 ( -11.579 12.737 10.225) 20.021 7.108 ( 5.798 -4.004 11.321) 13.335 7.108 ( 5.798 4.004 11.321) 13.335 7.651 ( 6.796 -2.772 -0.256) 7.344 7.651 ( 6.796 2.772 -0.256) 7.344 7.994 ( 2.121 -2.240 -3.777) 4.876 7.994 ( 2.121 2.240 -3.777) 4.876 8.213 ( 0.371 -3.399 -3.562) 4.937 8.213 ( 0.371 3.399 -3.562) 4.937 8.536 ( -5.064 -4.483 7.430) 10.047 8.536 ( -5.064 4.483 7.430) 10.047 ======================= Grid point 530 (175/225) ======================= q-point: ( 0.44 -0.50 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.902 ( 4.066 -15.928 -0.155) 16.439 3.902 ( 4.066 15.928 -0.155) 16.439 4.051 ( -10.506 -15.546 -1.543) 18.826 4.051 ( -10.506 15.546 -1.543) 18.826 5.389 ( 7.909 -12.386 7.223) 16.375 5.389 ( 7.909 12.386 7.223) 16.375 5.814 ( -9.299 -11.133 10.703) 18.027 5.814 ( -9.299 11.133 10.703) 18.027 7.185 ( 1.832 -1.240 10.280) 10.515 7.185 ( 1.832 1.240 10.280) 10.515 7.774 ( 4.145 -1.429 0.240) 4.391 7.774 ( 4.145 1.429 0.240) 4.391 7.998 ( -1.099 -0.867 -4.049) 4.285 7.998 ( -1.099 0.867 -4.049) 4.285 8.247 ( 2.224 -2.899 -3.794) 5.267 8.247 ( 2.224 2.899 -3.794) 5.267 8.440 ( -3.506 -2.990 9.304) 10.383 8.440 ( -3.506 2.990 9.304) 10.383 ======================= Grid point 567 (176/225) ======================= q-point: ( 0.00 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 0.000 0.000 11.411) 11.411 3.451 ( 0.000 0.000 -1.440) 1.440 5.192 ( 0.000 0.000 5.686) 5.686 5.318 ( 0.000 0.000 3.039) 3.039 5.879 ( 0.000 0.000 4.299) 4.299 5.935 ( 0.000 0.000 20.925) 20.925 6.016 ( 0.000 0.000 -0.428) 0.428 6.530 ( 0.000 0.000 14.773) 14.773 6.795 ( 0.000 0.000 -8.249) 8.249 7.066 ( 0.000 0.000 4.846) 4.846 7.192 ( 0.000 0.000 -6.995) 6.995 7.216 ( 0.000 0.000 0.298) 0.298 7.425 ( 0.000 0.000 2.027) 2.027 7.753 ( 0.000 0.000 -7.392) 7.392 8.039 ( 0.000 0.000 2.332) 2.332 8.160 ( 0.000 0.000 -1.744) 1.744 8.864 ( 0.000 0.000 2.874) 2.874 8.990 ( 0.000 0.000 -1.398) 1.398 ======================= Grid point 568 (177/225) ======================= q-point: ( 0.11 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -0.564 0.000 9.908) 9.924 3.358 ( -8.774 0.000 0.061) 8.775 4.983 ( -17.302 0.000 6.527) 18.492 5.243 ( -9.209 0.000 -0.059) 9.210 5.714 ( -3.985 0.000 6.155) 7.333 5.824 ( -12.007 0.000 0.793) 12.033 6.302 ( 20.602 0.000 16.336) 26.293 6.521 ( -0.647 0.000 14.317) 14.331 6.990 ( 13.937 0.000 -4.265) 14.575 7.077 ( -5.494 0.000 -2.611) 6.082 7.106 ( 4.040 0.000 3.332) 5.237 7.341 ( 6.438 0.000 -3.382) 7.273 7.442 ( 1.607 0.000 1.329) 2.085 7.742 ( -1.048 0.000 -6.874) 6.954 8.033 ( -0.474 0.000 1.964) 2.020 8.163 ( 0.329 0.000 -2.306) 2.329 8.839 ( -2.508 0.000 2.875) 3.815 8.957 ( -3.216 0.000 -1.007) 3.370 ======================= Grid point 569 (178/225) ======================= q-point: ( 0.22 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -1.767 0.000 5.692) 5.960 3.121 ( -13.167 0.000 2.396) 13.383 4.606 ( -17.782 0.000 4.415) 18.322 4.901 ( -22.037 0.000 -4.494) 22.490 5.673 ( -0.970 0.000 4.640) 4.741 5.687 ( -2.112 0.000 4.410) 4.890 6.524 ( 1.451 0.000 13.307) 13.385 6.698 ( 17.214 0.000 15.625) 23.248 6.984 ( -3.506 0.000 -0.344) 3.523 7.166 ( 4.468 0.000 7.212) 8.484 7.298 ( 11.938 0.000 -5.474) 13.133 7.451 ( 3.194 0.000 -0.759) 3.283 7.503 ( 5.327 0.000 -2.853) 6.043 7.713 ( -1.710 0.000 -5.272) 5.543 8.026 ( 0.020 0.000 0.841) 0.841 8.177 ( 1.298 0.000 -3.878) 4.089 8.760 ( -5.136 0.000 2.904) 5.900 8.862 ( -5.956 0.000 -0.139) 5.957 ======================= Grid point 570 (179/225) ======================= q-point: ( 0.33 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -9.565 0.000 1.626) 9.703 2.937 ( -4.085 0.000 -0.101) 4.087 4.293 ( -12.139 0.000 2.443) 12.382 4.455 ( -19.375 0.000 -3.031) 19.610 5.659 ( -0.491 0.000 4.633) 4.659 5.671 ( -0.337 0.000 4.873) 4.885 6.591 ( 5.030 0.000 12.206) 13.202 6.922 ( -2.951 0.000 3.774) 4.791 6.989 ( 11.129 0.000 12.452) 16.701 7.240 ( 2.562 0.000 7.193) 7.636 7.477 ( 4.495 0.000 -4.619) 6.446 7.484 ( 0.585 0.000 -1.039) 1.192 7.633 ( 6.125 0.000 -3.607) 7.108 7.689 ( 0.151 0.000 -2.719) 2.723 8.056 ( 3.649 0.000 -0.675) 3.711 8.225 ( 3.515 0.000 -5.523) 6.546 8.629 ( -7.501 0.000 3.186) 8.150 8.719 ( -7.773 0.000 0.598) 7.796 ======================= Grid point 571 (180/225) ======================= q-point: ( 0.44 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( -0.333 0.000 -2.274) 2.298 2.834 ( -5.298 0.000 -3.996) 6.636 4.127 ( -3.637 0.000 1.782) 4.050 4.167 ( -8.011 0.000 0.306) 8.016 5.654 ( 0.094 0.000 4.807) 4.807 5.662 ( -0.543 0.000 4.852) 4.883 6.716 ( 6.668 0.000 10.605) 12.527 6.842 ( -5.139 0.000 7.764) 9.311 7.169 ( 6.608 0.000 9.621) 11.672 7.255 ( -1.588 0.000 8.181) 8.334 7.485 ( -0.097 0.000 -2.993) 2.994 7.494 ( -0.963 0.000 -4.676) 4.775 7.719 ( 1.925 0.000 -2.820) 3.414 7.719 ( 1.557 0.000 -1.983) 2.521 8.186 ( 8.270 0.000 -2.069) 8.525 8.298 ( 1.023 0.000 -6.256) 6.339 8.485 ( -3.935 0.000 4.343) 5.860 8.556 ( -7.557 0.000 1.218) 7.655 ======================= Grid point 576 (181/225) ======================= q-point: ( 0.00 0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( 0.000 12.680 10.244) 16.300 3.549 ( 0.000 9.134 -1.079) 9.198 5.218 ( 0.000 2.197 5.065) 5.521 5.289 ( 0.000 -3.024 3.965) 4.987 5.735 ( 0.000 -11.980 5.595) 13.222 5.822 ( 0.000 -6.651 9.065) 11.243 6.127 ( 0.000 7.091 9.923) 12.196 6.572 ( 0.000 2.497 12.415) 12.663 6.842 ( 0.000 4.166 -6.922) 8.079 6.952 ( 0.000 -7.229 3.673) 8.109 7.221 ( 0.000 0.708 0.492) 0.862 7.295 ( 0.000 6.159 -4.723) 7.762 7.478 ( 0.000 4.677 1.603) 4.944 7.791 ( 0.000 3.176 -6.969) 7.658 8.030 ( 0.000 -0.676 1.635) 1.769 8.147 ( 0.000 -1.078 -1.740) 2.047 8.843 ( 0.000 -1.889 3.493) 3.971 8.982 ( 0.000 -0.840 -1.324) 1.568 ======================= Grid point 577 (182/225) ======================= q-point: ( 0.11 0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( -0.834 12.388 8.704) 15.164 3.458 ( -8.542 9.481 0.556) 12.773 4.994 ( -17.885 1.094 5.225) 18.665 5.239 ( -7.130 -1.218 2.617) 7.692 5.555 ( -8.335 -10.094 2.613) 13.349 5.871 ( -4.319 -1.671 2.340) 5.189 6.253 ( 12.497 -0.602 16.437) 20.657 6.562 ( 1.057 1.874 12.556) 12.739 6.913 ( 3.308 -5.947 -2.266) 7.172 7.044 ( 8.468 1.761 3.258) 9.242 7.234 ( 2.646 5.225 -1.175) 5.973 7.356 ( 4.826 2.248 -4.271) 6.826 7.494 ( 1.495 4.739 0.886) 5.048 7.795 ( 0.434 4.460 -6.453) 7.856 8.020 ( -0.896 -1.161 1.273) 1.942 8.151 ( 0.349 -1.020 -2.115) 2.374 8.814 ( -2.763 -2.096 3.233) 4.741 8.953 ( -2.843 -0.532 -0.696) 2.975 ======================= Grid point 578 (183/225) ======================= q-point: ( 0.22 0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( -2.800 11.093 4.117) 12.159 3.231 ( -12.209 10.891 3.498) 16.731 4.607 ( -18.052 0.496 2.893) 18.289 4.949 ( -20.081 3.684 -2.504) 20.569 5.429 ( -2.463 -13.617 3.478) 14.268 5.826 ( -1.676 3.801 4.534) 6.149 6.376 ( 2.384 -10.942 11.809) 16.275 6.741 ( 12.834 1.162 14.434) 19.350 6.949 ( 1.074 -1.504 3.258) 3.745 7.189 ( 4.720 1.592 6.115) 7.888 7.361 ( 8.862 4.262 -4.487) 10.809 7.461 ( 4.909 0.620 -3.230) 5.909 7.530 ( 1.675 4.470 -1.496) 5.002 7.810 ( 0.861 7.766 -4.537) 9.036 8.006 ( 0.128 -1.849 0.276) 1.873 8.164 ( 1.224 -1.110 -3.470) 3.843 8.730 ( -5.395 -2.432 2.780) 6.538 8.868 ( -5.328 0.265 0.653) 5.374 ======================= Grid point 579 (184/225) ======================= q-point: ( 0.33 0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( -8.808 9.536 1.434) 13.060 3.066 ( -5.140 12.232 0.002) 13.268 4.298 ( -11.480 1.065 1.272) 11.599 4.530 ( -18.682 5.947 -1.964) 19.703 5.433 ( 2.230 -13.576 4.267) 14.404 5.749 ( -5.638 0.474 4.774) 7.403 6.474 ( 7.240 -10.372 10.584) 16.493 6.878 ( -0.874 -5.002 7.951) 9.434 7.039 ( 8.089 4.535 10.487) 13.999 7.257 ( 1.963 1.254 6.676) 7.070 7.511 ( 3.221 3.495 -2.689) 5.461 7.552 ( 0.463 3.648 -4.370) 5.711 7.572 ( 7.559 0.698 -2.520) 7.999 7.812 ( -0.901 6.867 -2.829) 7.482 8.052 ( 4.497 -0.122 -0.498) 4.526 8.215 ( 3.975 -0.853 -5.190) 6.593 8.598 ( -7.288 -2.310 2.902) 8.177 8.738 ( -7.283 1.196 1.721) 7.579 ======================= Grid point 580 (185/225) ======================= q-point: ( 0.44 0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( -0.132 10.301 -1.890) 10.473 2.949 ( -5.758 10.844 -3.804) 12.854 4.159 ( -1.657 3.432 1.250) 4.011 4.237 ( -9.282 5.759 0.281) 10.927 5.507 ( 4.752 -10.615 4.627) 12.517 5.622 ( -6.259 -5.644 4.810) 9.704 6.643 ( 8.536 -7.502 9.951) 15.105 6.798 ( -6.133 -5.446 8.837) 12.057 7.184 ( 5.580 2.127 8.980) 10.784 7.261 ( -1.780 0.882 7.575) 7.831 7.538 ( 0.595 4.914 -3.159) 5.872 7.551 ( -0.521 4.736 -4.101) 6.286 7.711 ( 5.036 1.653 -2.532) 5.875 7.780 ( -2.153 3.508 -2.822) 4.991 8.179 ( 7.449 -0.729 -1.884) 7.718 8.292 ( 0.069 -0.742 -5.676) 5.725 8.476 ( -1.333 -0.219 4.433) 4.634 8.579 ( -7.868 1.708 2.316) 8.378 ======================= Grid point 585 (186/225) ======================= q-point: ( 0.00 0.25 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.488 ( 0.000 18.287 7.756) 19.863 3.785 ( 0.000 12.992 -0.161) 12.993 5.184 ( 0.000 -7.479 5.501) 9.284 5.228 ( 0.000 -4.463 3.194) 5.488 5.511 ( 0.000 -5.787 7.467) 9.447 5.721 ( 0.000 -2.762 3.313) 4.313 6.275 ( 0.000 7.191 12.671) 14.569 6.597 ( 0.000 -0.147 9.471) 9.472 6.824 ( 0.000 -4.794 5.454) 7.262 6.924 ( 0.000 2.780 -3.663) 4.598 7.256 ( 0.000 2.942 0.708) 3.026 7.396 ( 0.000 3.561 -3.861) 5.252 7.588 ( 0.000 5.592 0.278) 5.599 7.843 ( 0.000 0.951 -4.719) 4.814 8.027 ( 0.000 0.848 -1.921) 2.099 8.125 ( 0.000 -0.869 -2.399) 2.552 8.804 ( 0.000 -1.472 4.943) 5.158 8.953 ( 0.000 -2.069 -0.527) 2.135 ======================= Grid point 586 (187/225) ======================= q-point: ( 0.11 0.25 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( -2.136 17.224 5.844) 18.313 3.714 ( -6.489 14.847 1.875) 16.311 4.999 ( -14.958 -3.113 2.840) 15.541 5.174 ( -9.581 -2.584 6.922) 12.098 5.386 ( -5.176 -7.008 1.372) 8.819 5.732 ( -1.130 -9.179 2.996) 9.722 6.340 ( 0.583 7.466 12.630) 14.683 6.563 ( 1.485 -1.382 10.515) 10.709 6.826 ( 4.686 -2.233 2.972) 5.981 7.079 ( 8.614 0.817 3.131) 9.202 7.299 ( 4.016 2.402 -0.367) 4.694 7.428 ( 3.020 3.431 -4.059) 6.113 7.609 ( 1.909 5.981 -0.586) 6.306 7.871 ( 2.866 1.430 -4.008) 5.130 8.009 ( -1.644 1.104 -2.545) 3.225 8.131 ( 0.447 -0.697 -2.286) 2.431 8.772 ( -2.994 -1.527 4.420) 5.553 8.930 ( -2.277 -1.815 0.322) 2.930 ======================= Grid point 587 (188/225) ======================= q-point: ( 0.22 0.25 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( -6.228 14.377 1.693) 15.759 3.554 ( -8.011 19.616 4.726) 21.709 4.625 ( -18.122 0.468 0.802) 18.146 4.984 ( -13.597 -1.608 2.254) 13.876 5.185 ( -7.345 -8.589 1.026) 11.348 5.799 ( 4.253 -8.031 4.827) 10.290 6.197 ( -7.706 -3.619 8.405) 11.963 6.712 ( 5.881 -3.662 10.952) 12.960 6.963 ( 8.472 2.765 8.685) 12.444 7.218 ( 4.876 1.022 5.470) 7.399 7.410 ( 6.618 1.289 -2.029) 7.041 7.511 ( 4.679 3.040 -3.609) 6.646 7.655 ( 2.399 6.824 -2.597) 7.686 7.957 ( 2.173 -2.461 -1.112) 3.467 7.970 ( 0.930 6.789 -4.204) 8.040 8.144 ( 1.039 -0.661 -2.989) 3.232 8.686 ( -5.299 -1.386 3.685) 6.601 8.861 ( -4.414 -1.143 1.954) 4.961 ======================= Grid point 588 (189/225) ======================= q-point: ( 0.33 0.25 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -6.912 15.278 1.014) 16.800 3.401 ( -7.468 19.706 0.168) 21.074 4.331 ( -9.763 1.015 -0.010) 9.816 4.629 ( -17.314 2.104 -1.007) 17.470 5.172 ( 3.680 -10.263 4.322) 11.728 5.733 ( -9.933 -0.689 4.424) 10.896 6.208 ( 7.935 -14.737 8.796) 18.908 6.731 ( -3.277 -9.451 8.759) 13.296 7.137 ( 7.307 4.853 10.366) 13.579 7.285 ( 1.869 1.538 5.853) 6.334 7.555 ( 6.638 1.087 -1.816) 6.967 7.602 ( 3.839 4.171 -2.769) 6.309 7.710 ( 3.241 7.589 -4.018) 9.178 7.909 ( -2.788 2.370 -3.793) 5.271 8.067 ( 3.895 1.546 -0.259) 4.199 8.201 ( 4.915 -0.304 -4.443) 6.632 8.564 ( -6.163 -0.438 4.005) 7.363 8.751 ( -6.232 -0.103 3.202) 7.007 ======================= Grid point 589 (190/225) ======================= q-point: ( 0.44 0.25 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( 0.464 16.796 -1.224) 16.847 3.246 ( -6.911 17.641 -3.081) 19.195 4.237 ( 0.504 2.583 0.267) 2.645 4.344 ( -9.819 2.999 -0.412) 10.276 5.299 ( 8.391 -7.604 4.932) 12.351 5.503 ( -11.201 -3.757 4.930) 12.802 6.409 ( 10.404 -15.056 8.555) 20.202 6.606 ( -8.350 -13.054 8.552) 17.699 7.250 ( 3.833 3.783 8.358) 9.942 7.297 ( -0.815 2.413 6.745) 7.210 7.646 ( 2.227 4.114 -2.267) 5.198 7.655 ( 1.181 5.720 -2.579) 6.384 7.787 ( 3.648 5.285 -3.519) 7.323 7.851 ( -2.838 3.375 -3.670) 5.737 8.158 ( 5.738 -1.083 -1.776) 6.103 8.264 ( -1.974 -1.922 -4.288) 5.097 8.495 ( 2.019 2.117 5.443) 6.179 8.611 ( -7.142 1.285 3.990) 8.281 ======================= Grid point 594 (191/225) ======================= q-point: ( 0.00 0.38 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.850 ( 0.000 16.231 5.385) 17.101 4.026 ( 0.000 9.312 1.157) 9.383 5.008 ( 0.000 -8.782 5.353) 10.285 5.024 ( 0.000 -11.373 4.261) 12.145 5.542 ( 0.000 5.290 5.341) 7.517 5.694 ( 0.000 -0.958 1.258) 1.581 6.406 ( 0.000 5.431 12.675) 13.790 6.568 ( 0.000 -2.579 8.598) 8.976 6.781 ( 0.000 0.941 6.827) 6.891 6.929 ( 0.000 -2.338 1.688) 2.884 7.335 ( 0.000 4.319 -0.357) 4.334 7.435 ( 0.000 0.230 -2.596) 2.606 7.689 ( 0.000 4.283 -1.316) 4.481 7.822 ( 0.000 -2.423 -2.438) 3.437 8.061 ( 0.000 1.918 -6.061) 6.357 8.112 ( 0.000 -0.635 -4.349) 4.395 8.798 ( 0.000 1.034 5.710) 5.803 8.901 ( 0.000 -2.979 1.628) 3.395 ======================= Grid point 595 (192/225) ======================= q-point: ( 0.11 0.38 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.802 ( -4.453 14.985 3.383) 15.994 3.998 ( -2.534 10.642 2.685) 11.264 4.866 ( -8.081 -5.460 4.138) 10.594 5.140 ( 0.202 -9.207 4.838) 10.403 5.283 ( -14.717 3.298 3.871) 15.570 5.571 ( -10.776 -6.949 1.580) 12.920 6.477 ( -6.383 4.482 8.575) 11.591 6.541 ( 5.280 -0.302 10.507) 11.763 6.832 ( 7.855 3.307 6.512) 10.726 7.055 ( 8.877 -3.353 5.193) 10.818 7.357 ( 2.420 3.264 -0.800) 4.141 7.461 ( 2.429 -0.361 -2.597) 3.574 7.718 ( 2.495 4.490 -1.969) 5.501 7.848 ( 2.426 -2.520 -2.230) 4.149 8.059 ( 0.085 2.722 -6.092) 6.673 8.122 ( 0.755 -0.464 -3.843) 3.944 8.769 ( -2.773 1.282 5.358) 6.168 8.880 ( -1.985 -2.965 2.277) 4.233 ======================= Grid point 596 (193/225) ======================= q-point: ( 0.22 0.38 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.686 ( -6.323 14.734 1.284) 16.085 3.929 ( -4.213 13.523 3.186) 14.518 4.591 ( -18.122 -1.623 1.080) 18.227 4.936 ( -15.044 -4.244 2.376) 15.810 5.082 ( -6.164 -0.191 2.527) 6.665 5.533 ( 6.496 -15.662 5.287) 17.761 6.249 ( -12.871 7.084 6.153) 15.928 6.601 ( -1.474 -7.286 8.645) 11.401 7.050 ( 11.064 5.399 9.964) 15.838 7.219 ( 6.282 -1.317 6.377) 9.048 7.443 ( 6.056 2.149 -1.380) 6.572 7.536 ( 5.020 -0.767 -2.436) 5.633 7.778 ( 3.147 4.920 -3.280) 6.698 7.906 ( 2.440 -2.415 -2.867) 4.473 8.075 ( 1.518 3.486 -3.881) 5.433 8.139 ( 1.230 -0.092 -3.719) 3.918 8.691 ( -4.566 2.001 5.000) 7.061 8.821 ( -3.761 -2.774 3.498) 5.838 ======================= Grid point 597 (194/225) ======================= q-point: ( 0.33 0.38 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.568 ( -4.528 16.989 0.630) 17.593 3.811 ( -7.883 18.518 0.219) 20.127 4.271 ( -10.541 -6.866 -0.619) 12.595 4.568 ( -17.183 -8.442 -0.745) 19.159 5.108 ( 5.975 5.292 5.263) 9.561 5.664 ( 2.525 -11.234 5.002) 12.553 6.015 ( -6.843 1.737 6.847) 9.835 6.497 ( -8.068 -13.353 7.639) 17.371 7.230 ( 6.319 4.135 9.118) 11.839 7.310 ( 2.878 0.502 6.067) 6.734 7.591 ( 7.528 2.264 -0.765) 7.898 7.654 ( 5.837 0.668 -1.940) 6.187 7.841 ( 2.850 4.924 -4.061) 6.990 7.928 ( -0.249 -0.091 -4.299) 4.307 8.103 ( 1.198 2.130 -1.272) 2.755 8.191 ( 3.414 -1.176 -3.600) 5.099 8.594 ( -4.408 3.204 5.494) 7.738 8.730 ( -4.987 -2.028 4.566) 7.059 ======================= Grid point 598 (195/225) ======================= q-point: ( 0.44 0.38 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.529 ( 1.374 18.793 -0.762) 18.858 3.631 ( -8.065 19.498 -2.064) 21.200 4.182 ( 1.056 -8.928 -0.521) 9.005 4.291 ( -9.481 -8.808 -1.012) 12.980 5.286 ( 10.901 7.034 5.456) 14.074 5.531 ( -11.990 5.675 4.926) 14.151 6.076 ( 9.462 -15.739 7.306) 19.765 6.295 ( -10.943 -16.746 7.238) 21.274 7.319 ( 2.612 2.759 7.392) 8.311 7.342 ( 0.279 1.658 6.381) 6.599 7.718 ( 4.304 3.011 -1.030) 5.353 7.744 ( 2.070 2.761 -1.747) 3.868 7.883 ( 1.135 3.272 -3.826) 5.161 7.906 ( -1.414 1.690 -3.916) 4.493 8.151 ( 3.763 0.732 -1.961) 4.306 8.222 ( -1.560 -2.064 -3.150) 4.077 8.550 ( 1.094 2.979 6.364) 7.112 8.624 ( -5.045 -0.156 5.500) 7.465 ======================= Grid point 603 (196/225) ======================= q-point: ( 0.00 -0.50 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.085 ( 0.000 -5.022 3.169) 5.938 4.085 ( 0.000 5.022 3.169) 5.938 4.894 ( 0.000 -0.317 4.792) 4.802 4.894 ( 0.000 0.317 4.792) 4.802 5.646 ( 0.000 -4.115 2.701) 4.922 5.646 ( 0.000 4.115 2.701) 4.922 6.499 ( 0.000 -4.000 10.033) 10.801 6.499 ( 0.000 4.000 10.033) 10.801 6.849 ( 0.000 -4.703 6.175) 7.761 6.849 ( 0.000 4.703 6.175) 7.761 7.409 ( 0.000 -2.643 -1.457) 3.018 7.409 ( 0.000 2.643 -1.457) 3.018 7.764 ( 0.000 -3.208 -2.171) 3.873 7.764 ( 0.000 3.208 -2.171) 3.873 8.093 ( 0.000 -1.250 -6.338) 6.460 8.093 ( 0.000 1.250 -6.338) 6.460 8.840 ( 0.000 -2.798 4.338) 5.163 8.840 ( 0.000 2.798 4.338) 5.163 ======================= Grid point 605 (197/225) ======================= q-point: ( 0.11 -0.50 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.039 ( -3.956 -6.795 2.530) 8.260 4.039 ( -3.956 6.795 2.530) 8.260 4.908 ( -0.315 -9.504 4.982) 10.735 4.908 ( -0.315 9.504 4.982) 10.735 5.422 ( -16.627 -7.852 2.441) 18.549 5.422 ( -16.627 7.852 2.441) 18.549 6.528 ( -0.812 -1.462 8.425) 8.589 6.528 ( -0.812 1.462 8.425) 8.589 6.948 ( 9.443 -6.667 7.643) 13.857 6.948 ( 9.443 6.667 7.643) 13.857 7.423 ( 1.672 -2.955 -1.696) 3.795 7.423 ( 1.672 2.955 -1.696) 3.795 7.792 ( 2.533 -3.009 -2.528) 4.676 7.792 ( 2.533 3.009 -2.528) 4.676 8.103 ( 0.836 -1.538 -5.681) 5.944 8.103 ( 0.836 1.538 -5.681) 5.944 8.816 ( -2.217 -3.080 4.464) 5.859 8.816 ( -2.217 3.080 4.464) 5.859 ======================= Grid point 607 (198/225) ======================= q-point: ( 0.22 -0.50 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.951 ( -4.105 -9.597 1.372) 10.527 3.951 ( -4.105 9.597 1.372) 10.527 4.725 ( -18.524 -13.031 1.986) 22.735 4.725 ( -18.524 13.031 1.986) 22.735 5.235 ( 1.046 -12.552 4.444) 13.357 5.235 ( 1.046 12.552 4.444) 13.357 6.427 ( -8.398 -9.382 6.888) 14.352 6.427 ( -8.398 9.382 6.888) 14.352 7.158 ( 9.128 -4.586 8.554) 13.324 7.158 ( 9.128 4.586 8.554) 13.324 7.495 ( 5.601 -2.722 -1.709) 6.457 7.495 ( 5.601 2.722 -1.709) 6.457 7.855 ( 3.216 -2.866 -3.466) 5.529 7.855 ( 3.216 2.866 -3.466) 5.529 8.124 ( 1.212 -1.549 -4.017) 4.473 8.124 ( 1.212 1.549 -4.017) 4.473 8.753 ( -3.776 -3.605 4.833) 7.114 8.753 ( -3.776 3.605 4.833) 7.114 ======================= Grid point 609 (199/225) ======================= q-point: ( 0.33 -0.50 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.888 ( -1.707 -12.539 0.356) 12.660 3.888 ( -1.707 12.539 0.356) 12.660 4.318 ( -18.401 -13.813 -0.566) 23.015 4.318 ( -18.401 13.813 -0.566) 23.015 5.346 ( 7.921 -16.110 5.508) 18.778 5.346 ( 7.920 16.110 5.508) 18.778 6.212 ( -11.809 -13.730 6.369) 19.197 6.212 ( -11.809 13.730 6.369) 19.197 7.295 ( 4.502 -2.053 7.348) 8.859 7.295 ( 4.502 2.053 7.348) 8.859 7.637 ( 7.376 -1.950 -0.873) 7.679 7.637 ( 7.376 1.950 -0.873) 7.679 7.908 ( 1.670 -1.908 -4.262) 4.959 7.908 ( 1.670 1.908 -4.262) 4.959 8.152 ( 1.530 -2.443 -2.452) 3.785 8.152 ( 1.530 2.443 -2.452) 3.785 8.670 ( -4.085 -3.714 5.496) 7.790 8.670 ( -4.085 3.714 5.496) 7.790 ======================= Grid point 611 (200/225) ======================= q-point: ( 0.44 -0.50 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.892 ( 2.320 -14.437 -0.694) 14.639 3.892 ( 2.320 14.437 -0.694) 14.639 4.023 ( -9.809 -14.577 -1.187) 17.610 4.023 ( -9.809 14.577 -1.187) 17.610 5.514 ( 6.808 -11.328 5.169) 14.191 5.514 ( 6.808 11.328 5.169) 14.191 5.986 ( -8.398 -10.470 6.612) 14.962 5.986 ( -8.398 10.470 6.612) 14.962 7.354 ( 1.405 -0.591 6.580) 6.754 7.354 ( 1.405 0.591 6.580) 6.754 7.762 ( 3.993 -0.985 -1.004) 4.234 7.762 ( 3.993 0.985 -1.004) 4.234 7.917 ( -0.541 -0.520 -3.797) 3.870 7.917 ( -0.541 0.520 -3.797) 3.870 8.182 ( 1.060 -1.906 -2.464) 3.291 8.182 ( 1.060 1.906 -2.464) 3.291 8.602 ( -2.025 -1.940 6.394) 6.982 8.602 ( -2.025 1.940 6.394) 6.982 ======================= Grid point 648 (201/225) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( 0.000 0.000 8.916) 8.916 3.374 ( 0.000 0.000 -5.933) 5.933 5.290 ( 0.000 0.000 3.890) 3.890 5.339 ( 0.000 0.000 -0.888) 0.888 5.950 ( 0.000 0.000 2.894) 2.894 5.995 ( 0.000 0.000 -1.650) 1.650 6.304 ( 0.000 0.000 16.339) 16.339 6.587 ( 0.000 0.000 -12.084) 12.084 6.805 ( 0.000 0.000 12.200) 12.200 7.025 ( 0.000 0.000 -9.831) 9.831 7.149 ( 0.000 0.000 3.448) 3.448 7.201 ( 0.000 0.000 -1.751) 1.751 7.493 ( 0.000 0.000 4.729) 4.729 7.609 ( 0.000 0.000 -6.802) 6.802 8.085 ( 0.000 0.000 2.233) 2.233 8.125 ( 0.000 0.000 -1.812) 1.812 8.917 ( 0.000 0.000 2.380) 2.380 8.958 ( 0.000 0.000 -1.811) 1.811 ======================= Grid point 649 (202/225) ======================= q-point: ( 0.11 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( -3.379 0.000 7.452) 8.182 3.310 ( -6.128 0.000 -4.454) 7.576 5.107 ( -16.898 0.000 5.727) 17.842 5.203 ( -14.251 0.000 -3.719) 14.728 5.800 ( -6.096 0.000 2.759) 6.691 5.830 ( -8.376 0.000 -0.435) 8.387 6.600 ( 19.517 0.000 13.499) 23.730 6.776 ( -0.864 0.000 10.805) 10.840 6.837 ( 16.506 0.000 -9.388) 18.989 6.972 ( -3.499 0.000 -7.773) 8.524 7.193 ( 3.838 0.000 4.282) 5.750 7.270 ( 5.281 0.000 -3.604) 6.393 7.499 ( 0.603 0.000 4.275) 4.317 7.607 ( -0.182 0.000 -6.384) 6.386 8.076 ( -0.842 0.000 2.236) 2.389 8.120 ( -0.534 0.000 -2.122) 2.188 8.891 ( -2.516 0.000 2.343) 3.438 8.931 ( -2.703 0.000 -1.627) 3.155 ======================= Grid point 650 (203/225) ======================= q-point: ( 0.22 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( -6.667 0.000 3.509) 7.534 3.133 ( -10.732 0.000 -1.014) 10.779 4.701 ( -20.217 0.000 5.061) 20.841 4.803 ( -21.903 0.000 -5.168) 22.504 5.738 ( -1.090 0.000 1.894) 2.186 5.745 ( -1.249 0.000 1.301) 1.803 6.758 ( 0.305 0.000 10.132) 10.136 6.918 ( -0.777 0.000 -5.184) 5.242 6.970 ( 14.688 0.000 10.768) 18.213 7.160 ( 12.222 0.000 -7.979) 14.596 7.295 ( 6.586 0.000 5.343) 8.481 7.390 ( 6.284 0.000 -4.321) 7.626 7.515 ( 1.029 0.000 3.113) 3.278 7.603 ( -0.122 0.000 -5.373) 5.374 8.056 ( -0.822 0.000 2.155) 2.307 8.108 ( -0.301 0.000 -3.058) 3.072 8.814 ( -5.074 0.000 2.276) 5.561 8.848 ( -5.299 0.000 -1.209) 5.435 ======================= Grid point 651 (204/225) ======================= q-point: ( 0.33 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -10.647 0.000 1.300) 10.726 2.926 ( -8.622 0.000 -0.964) 8.676 4.344 ( -13.775 0.000 2.595) 14.017 4.397 ( -16.311 0.000 -2.794) 16.548 5.727 ( -0.309 0.000 2.052) 2.075 5.734 ( -0.289 0.000 1.384) 1.414 6.798 ( 3.453 0.000 8.497) 9.172 6.920 ( 0.905 0.000 -3.453) 3.570 7.198 ( 7.515 0.000 8.063) 11.022 7.305 ( 3.877 0.000 -2.057) 4.389 7.435 ( 3.708 0.000 1.542) 4.016 7.473 ( 0.225 0.000 -0.825) 0.855 7.582 ( 5.938 0.000 -0.717) 5.982 7.620 ( 2.512 0.000 -3.630) 4.414 8.065 ( 2.465 0.000 1.746) 3.021 8.126 ( 2.462 0.000 -4.205) 4.873 8.687 ( -7.108 0.000 2.308) 7.474 8.718 ( -7.270 0.000 -0.796) 7.313 ======================= Grid point 652 (205/225) ======================= q-point: ( 0.44 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -3.566 0.000 -0.005) 3.566 2.770 ( -5.375 0.000 -2.301) 5.847 4.155 ( -4.467 0.000 1.005) 4.579 4.167 ( -5.869 0.000 -0.289) 5.876 5.723 ( 0.006 0.000 1.970) 1.970 5.727 ( -0.343 0.000 1.609) 1.645 6.880 ( 3.850 0.000 5.631) 6.821 6.929 ( -0.672 0.000 0.899) 1.123 7.311 ( 4.296 0.000 4.887) 6.506 7.358 ( 0.933 0.000 1.277) 1.582 7.432 ( -1.671 0.000 -0.935) 1.915 7.445 ( -2.029 0.000 -1.272) 2.395 7.674 ( 2.247 0.000 -1.271) 2.582 7.677 ( 1.750 0.000 -1.559) 2.344 8.162 ( 5.648 0.000 0.096) 5.649 8.198 ( 2.952 0.000 -3.594) 4.651 8.549 ( -4.707 0.000 2.134) 5.168 8.570 ( -6.021 0.000 -0.042) 6.021 ======================= Grid point 657 (206/225) ======================= q-point: ( 0.00 0.12 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( 0.000 11.015 8.197) 13.730 3.481 ( 0.000 9.924 -5.447) 11.321 5.300 ( 0.000 0.634 2.990) 3.057 5.330 ( 0.000 -1.232 0.135) 1.240 5.828 ( 0.000 -10.177 3.707) 10.831 5.877 ( 0.000 -8.977 -0.971) 9.030 6.387 ( 0.000 6.403 13.813) 15.225 6.631 ( 0.000 3.389 -9.753) 10.325 6.827 ( 0.000 1.765 8.612) 8.791 6.963 ( 0.000 -4.298 -3.447) 5.510 7.216 ( 0.000 1.720 -0.672) 1.847 7.219 ( 0.000 5.066 -1.880) 5.403 7.540 ( 0.000 4.111 4.556) 6.137 7.653 ( 0.000 3.749 -6.587) 7.579 8.070 ( 0.000 -1.441 2.159) 2.596 8.111 ( 0.000 -1.332 -1.925) 2.341 8.905 ( 0.000 -1.027 2.717) 2.905 8.951 ( 0.000 -0.722 -1.898) 2.031 ======================= Grid point 658 (207/225) ======================= q-point: ( 0.11 0.12 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( -4.115 10.176 6.018) 12.518 3.425 ( -5.320 10.904 -3.226) 12.555 5.076 ( -18.145 -1.609 2.524) 18.390 5.261 ( -11.233 3.779 0.060) 11.852 5.585 ( -9.864 -12.609 0.686) 16.024 5.906 ( -1.856 -1.107 0.990) 2.377 6.530 ( 7.848 -3.576 10.620) 13.681 6.761 ( 1.708 -1.754 5.615) 6.125 6.812 ( 11.460 -0.279 -5.513) 12.720 7.083 ( 7.815 6.038 -0.283) 9.880 7.219 ( 1.934 2.959 0.567) 3.580 7.277 ( 4.133 1.165 -3.144) 5.322 7.539 ( -0.157 3.610 3.074) 4.744 7.672 ( 1.926 5.454 -5.165) 7.754 8.050 ( -1.653 -2.363 1.385) 3.200 8.114 ( 0.031 -0.639 -1.431) 1.568 8.867 ( -3.441 -1.811 1.752) 4.264 8.936 ( -1.676 0.139 -0.793) 1.859 ======================= Grid point 659 (208/225) ======================= q-point: ( 0.22 0.12 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( -8.009 8.523 1.517) 11.794 3.272 ( -9.297 12.913 0.841) 15.934 4.655 ( -20.262 -1.919 1.566) 20.413 4.904 ( -20.800 6.729 -1.564) 21.917 5.477 ( -1.524 -14.498 1.284) 14.634 5.888 ( -1.341 3.545 1.620) 4.122 6.551 ( 0.335 -13.916 5.105) 14.827 6.922 ( 5.087 -2.223 1.763) 5.825 7.033 ( 12.111 3.977 7.608) 14.846 7.244 ( 6.304 6.801 -6.313) 11.218 7.299 ( 6.751 0.831 4.570) 8.195 7.385 ( 6.034 0.114 -3.984) 7.231 7.531 ( -0.726 3.133 0.699) 3.291 7.729 ( 3.250 9.062 -2.810) 10.029 8.019 ( -0.691 -3.220 0.713) 3.370 8.110 ( -0.271 -0.140 -1.738) 1.765 8.773 ( -5.660 -2.498 1.198) 6.301 8.875 ( -4.299 1.297 0.122) 4.492 ======================= Grid point 660 (209/225) ======================= q-point: ( 0.33 0.12 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( -9.015 8.947 0.361) 12.706 3.065 ( -10.197 12.720 -0.046) 16.303 4.316 ( -12.010 -0.163 0.507) 12.022 4.502 ( -16.986 6.990 -0.765) 18.384 5.492 ( 2.548 -13.827 1.551) 14.145 5.815 ( -5.530 0.267 1.714) 5.795 6.628 ( 6.700 -12.539 4.374) 14.875 6.963 ( -0.134 -1.174 1.482) 1.895 7.223 ( 5.890 3.297 7.641) 10.196 7.330 ( 3.046 1.497 -0.667) 3.459 7.464 ( 5.107 2.758 -0.477) 5.824 7.499 ( 1.917 -0.175 -1.612) 2.511 7.521 ( 4.761 3.752 -1.884) 6.348 7.764 ( -0.434 7.066 -1.496) 7.236 8.060 ( 4.509 -0.043 1.313) 4.696 8.122 ( 2.474 -0.326 -3.671) 4.439 8.642 ( -6.755 -2.265 1.228) 7.229 8.761 ( -6.713 2.325 0.596) 7.129 ======================= Grid point 661 (210/225) ======================= q-point: ( 0.44 0.12 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -2.968 10.482 -0.251) 10.897 2.890 ( -5.877 11.386 -1.856) 12.947 4.175 ( -1.752 2.904 0.404) 3.415 4.241 ( -8.113 5.504 0.105) 9.804 5.571 ( 4.954 -10.695 1.704) 11.909 5.688 ( -6.281 -5.704 1.758) 8.665 6.786 ( 7.796 -8.608 3.959) 12.270 6.917 ( -4.509 -4.366 2.990) 6.953 7.313 ( 3.480 1.557 3.881) 5.440 7.361 ( -0.596 0.353 2.248) 2.352 7.486 ( -0.063 5.412 -1.715) 5.677 7.497 ( -0.378 4.542 -1.250) 4.726 7.666 ( 5.146 1.482 -1.474) 5.554 7.733 ( -2.106 3.065 -1.434) 3.986 8.156 ( 4.922 -0.730 -0.294) 4.984 8.205 ( 2.294 0.442 -2.739) 3.600 8.536 ( -1.576 0.122 1.527) 2.198 8.613 ( -7.115 2.773 0.939) 7.694 ======================= Grid point 666 (211/225) ======================= q-point: ( 0.00 0.25 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.630 ( 0.000 16.075 6.479) 17.331 3.738 ( 0.000 14.337 -4.173) 14.932 5.259 ( 0.000 -6.593 2.061) 6.908 5.270 ( 0.000 -5.536 0.871) 5.604 5.641 ( 0.000 -5.298 5.478) 7.621 5.722 ( 0.000 -4.702 -2.427) 5.291 6.522 ( 0.000 6.213 11.310) 12.904 6.686 ( 0.000 1.266 -3.015) 3.270 6.867 ( 0.000 2.352 0.345) 2.377 6.886 ( 0.000 -2.748 0.607) 2.814 7.272 ( 0.000 3.479 1.203) 3.681 7.318 ( 0.000 4.243 -3.503) 5.502 7.631 ( 0.000 4.214 3.835) 5.698 7.730 ( 0.000 3.191 -5.875) 6.686 8.032 ( 0.000 -2.146 1.689) 2.730 8.076 ( 0.000 -2.035 -2.507) 3.229 8.885 ( 0.000 -0.681 3.217) 3.288 8.933 ( 0.000 -0.955 -1.625) 1.885 ======================= Grid point 667 (212/225) ======================= q-point: ( 0.11 0.25 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.560 ( -6.077 14.340 3.006) 15.862 3.719 ( -2.560 16.717 -0.663) 16.924 5.038 ( -15.814 -3.689 0.995) 16.269 5.292 ( -9.311 -1.862 4.714) 10.601 5.375 ( -11.035 -5.772 -2.107) 12.630 5.774 ( 1.709 -9.972 1.111) 10.178 6.533 ( -9.480 2.960 5.902) 11.553 6.725 ( 6.877 -1.326 5.400) 8.843 6.823 ( 11.140 1.540 -2.339) 11.487 7.141 ( 11.521 0.540 2.488) 11.799 7.295 ( 2.244 3.083 0.386) 3.833 7.341 ( 2.334 4.825 -3.986) 6.680 7.626 ( -0.224 4.401 1.562) 4.675 7.782 ( 4.782 4.284 -3.693) 7.407 7.993 ( -2.841 -2.703 0.157) 3.925 8.094 ( 0.878 -1.261 -1.195) 1.946 8.837 ( -3.966 -0.782 1.847) 4.444 8.931 ( -0.849 -0.675 -0.125) 1.092 ======================= Grid point 668 (213/225) ======================= q-point: ( 0.22 0.25 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.408 ( -8.298 13.596 0.530) 15.937 3.614 ( -7.875 19.443 1.460) 21.028 4.636 ( -19.653 -0.723 0.305) 19.669 5.008 ( -19.267 2.217 0.392) 19.399 5.204 ( -2.387 -10.610 0.655) 10.895 5.864 ( 3.733 -7.176 1.698) 8.265 6.314 ( -7.577 -6.511 3.110) 10.462 6.852 ( 3.047 -4.887 3.209) 6.593 7.105 ( 13.735 3.829 5.070) 15.133 7.307 ( 4.129 0.728 2.738) 5.008 7.366 ( 5.306 2.965 -1.322) 6.220 7.430 ( 6.319 4.366 -3.845) 8.589 7.628 ( 0.514 5.636 -0.439) 5.676 7.904 ( 2.947 7.019 -1.988) 7.868 7.942 ( 1.720 -3.763 -0.442) 4.161 8.101 ( -0.088 -0.586 -1.108) 1.257 8.738 ( -5.531 -0.518 1.368) 5.721 8.888 ( -3.346 -0.131 0.715) 3.424 ======================= Grid point 669 (214/225) ======================= q-point: ( 0.33 0.25 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( -7.227 14.976 0.059) 16.628 3.406 ( -11.500 19.816 0.189) 22.912 4.329 ( -9.570 0.156 -0.090) 9.572 4.615 ( -17.254 2.591 -0.350) 17.451 5.232 ( 4.358 -9.808 1.597) 10.851 5.794 ( -9.542 -0.878 1.587) 9.713 6.329 ( 7.743 -15.975 3.210) 18.041 6.848 ( -3.361 -9.487 2.959) 10.490 7.300 ( 5.287 3.530 6.047) 8.774 7.360 ( 1.991 1.649 0.923) 2.745 7.519 ( 7.964 2.516 -1.427) 8.473 7.549 ( 4.675 4.528 -1.908) 6.783 7.653 ( 2.338 7.333 -1.532) 7.848 7.853 ( -3.148 1.748 -1.557) 3.923 8.076 ( 3.542 0.979 1.280) 3.891 8.122 ( 4.900 0.674 -3.266) 5.927 8.621 ( -5.349 0.595 1.512) 5.590 8.795 ( -5.595 0.872 1.159) 5.780 ======================= Grid point 670 (215/225) ======================= q-point: ( 0.44 0.25 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 613 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -1.487 17.008 -0.431) 17.078 3.202 ( -7.080 18.468 -1.197) 19.814 4.239 ( 0.423 1.765 0.026) 1.816 4.339 ( -9.284 2.452 -0.129) 9.603 5.367 ( 8.565 -7.147 1.800) 11.299 5.571 ( -10.993 -3.611 1.777) 11.707 6.528 ( 10.344 -16.230 3.148) 19.502 6.724 ( -8.308 -13.859 3.104) 16.454 7.369 ( 2.046 3.127 3.481) 5.107 7.387 ( 0.314 2.010 2.140) 2.952 7.610 ( 1.687 5.666 -1.084) 6.010 7.614 ( 1.299 6.183 -1.342) 6.459 7.733 ( 4.035 4.729 -1.607) 6.421 7.795 ( -2.574 3.014 -1.646) 4.292 8.134 ( 4.135 -1.104 -0.556) 4.316 8.203 ( -0.263 -0.766 -1.679) 1.864 8.567 ( 1.576 2.837 1.827) 3.724 8.667 ( -6.526 2.325 1.469) 7.082 ======================= Grid point 675 (216/225) ======================= q-point: ( 0.00 0.38 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.947 ( 0.000 13.909 4.275) 14.551 4.014 ( 0.000 11.401 -2.202) 11.611 5.078 ( 0.000 -9.573 1.761) 9.733 5.081 ( 0.000 -10.419 1.413) 10.515 5.634 ( 0.000 2.583 3.822) 4.613 5.689 ( 0.000 0.200 -1.624) 1.636 6.612 ( 0.000 2.427 7.594) 7.973 6.677 ( 0.000 -1.592 1.597) 2.255 6.874 ( 0.000 1.707 2.806) 3.284 6.917 ( 0.000 1.870 -1.938) 2.693 7.342 ( 0.000 3.185 1.169) 3.393 7.381 ( 0.000 1.837 -2.569) 3.158 7.699 ( 0.000 2.579 2.268) 3.435 7.764 ( 0.000 0.023 -3.577) 3.577 7.995 ( 0.000 -1.092 -0.294) 1.131 8.032 ( 0.000 -2.177 -3.379) 4.020 8.883 ( 0.000 0.470 2.891) 2.929 8.915 ( 0.000 -0.804 -0.334) 0.871 ======================= Grid point 676 (217/225) ======================= q-point: ( 0.11 0.38 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.851 ( -6.981 13.620 1.375) 15.366 4.027 ( -0.712 11.039 0.495) 11.073 4.920 ( -8.941 -4.603 1.337) 10.145 5.208 ( 0.741 -10.165 1.817) 10.352 5.333 ( -18.236 3.929 1.237) 18.695 5.592 ( -8.607 -7.174 0.526) 11.217 6.591 ( -11.087 2.419 2.950) 11.725 6.697 ( 4.163 -2.046 4.475) 6.445 6.906 ( 12.865 6.772 1.298) 14.596 7.129 ( 11.259 -1.887 2.121) 11.611 7.350 ( 1.336 2.515 0.111) 2.850 7.410 ( 2.382 1.300 -2.048) 3.400 7.704 ( 0.733 3.207 0.265) 3.301 7.809 ( 3.590 -1.555 -1.530) 4.201 7.974 ( -0.489 1.213 -2.094) 2.468 8.062 ( 1.747 -1.889 -1.780) 3.129 8.842 ( -3.368 1.230 1.956) 4.085 8.910 ( -0.990 -1.355 0.708) 1.821 ======================= Grid point 677 (218/225) ======================= q-point: ( 0.22 0.38 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.700 ( -7.229 14.620 0.306) 16.312 3.971 ( -4.782 11.861 0.994) 12.827 4.604 ( -20.417 -0.325 0.315) 20.422 4.966 ( -19.831 -6.695 0.675) 20.942 5.119 ( -1.920 3.025 1.052) 3.734 5.605 ( 7.265 -15.987 1.900) 17.662 6.333 ( -13.139 6.775 2.140) 14.937 6.716 ( -2.487 -8.498 2.932) 9.327 7.196 ( 12.433 4.824 4.316) 14.017 7.313 ( 5.916 -0.342 2.862) 6.581 7.415 ( 5.522 2.334 -1.134) 6.101 7.488 ( 5.750 0.596 -1.956) 6.103 7.732 ( 1.977 4.313 -1.147) 4.881 7.863 ( 0.933 -3.288 -1.207) 3.625 8.017 ( 4.751 3.683 -1.681) 6.242 8.089 ( 0.795 -0.702 -1.308) 1.684 8.759 ( -4.572 2.415 1.720) 5.449 8.869 ( -2.972 -1.759 1.256) 3.675 ======================= Grid point 678 (219/225) ======================= q-point: ( 0.33 0.38 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.571 ( -4.981 16.830 -0.037) 17.552 3.816 ( -10.502 18.489 0.184) 21.265 4.260 ( -10.513 -6.876 -0.358) 12.567 4.559 ( -17.783 -8.372 -0.228) 19.657 5.180 ( 6.504 5.719 1.908) 8.869 5.733 ( 1.722 -10.173 1.805) 10.475 6.108 ( -5.778 0.134 2.395) 6.256 6.600 ( -8.430 -14.351 2.677) 16.858 7.361 ( 4.554 2.443 3.846) 6.442 7.392 ( 2.589 1.133 2.001) 3.463 7.578 ( 8.642 2.935 -0.392) 9.136 7.618 ( 5.971 1.819 -1.325) 6.381 7.780 ( 2.514 4.718 -1.725) 5.617 7.864 ( -0.442 -0.251 -1.800) 1.870 8.091 ( 0.834 0.995 -0.069) 1.300 8.135 ( 4.527 -0.024 -1.750) 4.853 8.668 ( -3.771 3.627 1.887) 5.562 8.792 ( -4.370 -1.258 1.611) 4.824 ======================= Grid point 679 (220/225) ======================= q-point: ( 0.44 0.38 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 612 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.517 ( 0.266 18.980 -0.392) 18.985 3.603 ( -8.217 20.171 -0.719) 21.793 4.173 ( 0.895 -9.109 -0.284) 9.157 4.278 ( -9.369 -9.033 -0.347) 13.019 5.361 ( 10.741 7.106 1.986) 13.031 5.599 ( -11.523 5.576 1.807) 12.928 6.176 ( 9.325 -16.396 2.578) 19.037 6.394 ( -11.049 -17.631 2.570) 20.966 7.421 ( 1.566 1.900 2.779) 3.713 7.428 ( 0.835 1.624 2.138) 2.812 7.702 ( 3.300 3.443 -0.264) 4.777 7.713 ( 2.521 3.397 -1.178) 4.392 7.824 ( 1.553 3.334 -1.681) 4.044 7.849 ( -0.987 1.850 -1.617) 2.648 8.125 ( 2.943 0.487 -0.641) 3.051 8.179 ( -0.906 -1.392 -1.100) 1.992 8.634 ( 1.033 3.322 2.108) 4.067 8.698 ( -4.443 0.600 1.909) 4.873 ======================= Grid point 684 (221/225) ======================= q-point: ( 0.00 -0.50 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.128 ( 0.000 -1.921 1.071) 2.200 4.128 ( 0.000 1.921 1.071) 2.200 4.956 ( 0.000 -0.227 1.529) 1.546 4.956 ( 0.000 0.227 1.529) 1.546 5.683 ( 0.000 -1.438 0.949) 1.723 5.683 ( 0.000 1.438 0.949) 1.723 6.643 ( 0.000 -1.402 4.042) 4.278 6.643 ( 0.000 1.402 4.042) 4.278 6.920 ( 0.000 -1.644 1.393) 2.155 6.920 ( 0.000 1.644 1.393) 2.155 7.388 ( 0.000 -1.084 -0.543) 1.212 7.388 ( 0.000 1.084 -0.543) 1.212 7.742 ( 0.000 -1.756 -0.228) 1.771 7.742 ( 0.000 1.756 -0.228) 1.771 7.996 ( 0.000 -1.118 -2.930) 3.136 7.996 ( 0.000 1.118 -2.930) 3.136 8.898 ( 0.000 -0.837 1.500) 1.717 8.898 ( 0.000 0.837 1.500) 1.717 ======================= Grid point 686 (222/225) ======================= q-point: ( 0.11 -0.50 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.072 ( -4.744 -6.415 0.802) 8.019 4.072 ( -4.744 6.415 0.802) 8.019 4.974 ( -0.474 -9.741 1.651) 9.891 4.974 ( -0.474 9.741 1.651) 9.891 5.455 ( -16.692 -6.768 0.862) 18.033 5.455 ( -16.692 6.768 0.862) 18.033 6.643 ( -2.607 -2.848 3.020) 4.902 6.643 ( -2.607 2.848 3.020) 4.902 7.049 ( 11.463 -6.063 2.561) 13.218 7.049 ( 11.463 6.063 2.561) 13.218 7.397 ( 1.203 -1.974 -0.742) 2.428 7.397 ( 1.203 1.974 -0.742) 2.428 7.761 ( 1.678 -2.597 -0.662) 3.162 7.761 ( 1.678 2.597 -0.662) 3.162 8.017 ( 1.961 -2.449 -2.469) 3.993 8.017 ( 1.961 2.449 -2.469) 3.993 8.877 ( -2.055 -1.852 1.541) 3.167 8.877 ( -2.055 1.852 1.541) 3.167 ======================= Grid point 688 (223/225) ======================= q-point: ( 0.22 -0.50 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.967 ( -4.882 -9.987 0.335) 11.121 3.967 ( -4.882 9.987 0.335) 11.121 4.751 ( -20.929 -12.538 0.641) 24.406 4.751 ( -20.929 12.538 0.641) 24.406 5.297 ( 2.619 -13.102 1.632) 13.460 5.297 ( 2.619 13.102 1.632) 13.460 6.519 ( -9.007 -10.350 2.357) 13.922 6.519 ( -9.007 10.351 2.357) 13.922 7.281 ( 8.815 -3.052 3.553) 9.982 7.281 ( 8.815 3.052 3.553) 9.982 7.464 ( 6.057 -2.326 -1.189) 6.596 7.464 ( 6.057 2.326 -1.189) 6.596 7.803 ( 2.238 -2.884 -1.443) 3.925 7.803 ( 2.238 2.884 -1.443) 3.925 8.067 ( 2.663 -1.577 -1.550) 3.461 8.067 ( 2.663 1.577 -1.550) 3.461 8.819 ( -3.444 -3.029 1.669) 4.881 8.819 ( -3.444 3.029 1.669) 4.881 ======================= Grid point 690 (224/225) ======================= q-point: ( 0.33 -0.50 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.890 ( -2.324 -12.613 -0.034) 12.825 3.890 ( -2.324 12.613 -0.034) 12.825 4.311 ( -19.423 -13.853 -0.179) 23.857 4.311 ( -19.423 13.853 -0.179) 23.857 5.422 ( 8.042 -16.146 1.999) 18.148 5.422 ( 8.042 16.146 1.999) 18.148 6.298 ( -11.876 -14.292 2.203) 18.712 6.298 ( -11.876 14.292 2.203) 18.712 7.396 ( 3.472 -0.817 2.656) 4.448 7.396 ( 3.472 0.817 2.656) 4.448 7.623 ( 7.825 -1.213 -0.422) 7.930 7.623 ( 7.825 1.213 -0.422) 7.930 7.844 ( 1.545 -1.838 -1.854) 3.034 7.844 ( 1.545 1.838 -1.854) 3.034 8.118 ( 2.143 -1.417 -0.898) 2.722 8.118 ( 2.143 1.417 -0.898) 2.722 8.744 ( -3.551 -3.365 1.891) 5.245 8.744 ( -3.551 3.365 1.891) 5.245 ======================= Grid point 692 (225/225) ======================= q-point: ( 0.44 -0.50 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 1.647 -14.052 -0.329) 14.152 3.881 ( 1.647 14.052 -0.329) 14.152 4.006 ( -9.690 -14.447 -0.457) 17.401 4.006 ( -9.690 14.447 -0.458) 17.401 5.586 ( 6.431 -10.945 1.928) 12.840 5.586 ( 6.431 10.945 1.928) 12.840 6.075 ( -8.054 -10.310 2.291) 13.282 6.075 ( -8.054 10.310 2.291) 13.282 7.443 ( 1.186 -0.208 2.301) 2.597 7.443 ( 1.186 0.208 2.301) 2.597 7.745 ( 3.520 -0.432 -0.532) 3.586 7.745 ( 3.520 0.432 -0.532) 3.586 7.860 ( 0.102 -0.574 -1.597) 1.700 7.860 ( 0.102 0.574 -1.597) 1.700 8.150 ( 0.830 -1.533 -0.815) 1.924 8.150 ( 0.830 1.533 -0.815) 1.924 8.687 ( -1.621 -1.689 2.144) 3.174 8.687 ( -1.621 1.689 2.144) 3.174 =================== 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 3/22032 10.0 1920.712 4636.256 5670.426 0.000 0.000 0.000 3/22032 20.0 2737.076 2974.974 2858.842 0.000 0.000 0.000 3/22032 30.0 1337.577 1495.931 1232.233 0.000 0.000 0.000 3/22032 40.0 688.970 813.334 616.332 0.000 0.000 -0.000 3/22032 50.0 407.851 488.542 361.728 0.000 0.000 -0.000 3/22032 60.0 272.339 325.192 243.690 0.000 0.000 -0.000 3/22032 70.0 199.643 236.371 181.933 0.000 0.000 -0.000 3/22032 80.0 156.697 183.834 145.930 0.000 0.000 -0.000 3/22032 90.0 129.158 150.270 122.942 0.000 0.000 -0.000 3/22032 100.0 110.265 127.376 107.126 0.000 0.000 -0.000 3/22032 110.0 96.575 110.894 95.569 0.000 0.000 -0.000 3/22032 120.0 86.208 98.493 86.709 0.000 0.000 -0.000 3/22032 130.0 78.073 88.824 79.654 0.000 0.000 -0.000 3/22032 140.0 71.504 81.061 73.864 0.000 0.000 -0.000 3/22032 150.0 66.072 74.677 68.998 0.000 0.000 -0.000 3/22032 160.0 61.494 69.323 64.830 0.000 0.000 -0.000 3/22032 170.0 57.573 64.759 61.205 0.000 0.000 -0.000 3/22032 180.0 54.169 60.813 58.013 0.000 0.000 -0.000 3/22032 190.0 51.182 57.363 55.172 0.000 0.000 -0.000 3/22032 200.0 48.534 54.315 52.622 0.000 0.000 -0.000 3/22032 210.0 46.168 51.600 50.316 0.000 0.000 -0.000 3/22032 220.0 44.039 49.163 48.219 0.000 0.000 -0.000 3/22032 230.0 42.110 46.961 46.301 0.000 0.000 -0.000 3/22032 240.0 40.354 44.960 44.538 0.000 0.000 -0.000 3/22032 250.0 38.746 43.133 42.911 0.000 0.000 -0.000 3/22032 260.0 37.269 41.457 41.404 0.000 0.000 -0.000 3/22032 270.0 35.905 39.913 40.003 0.000 0.000 -0.000 3/22032 280.0 34.643 38.485 38.698 0.000 0.000 -0.000 3/22032 290.0 33.469 37.160 37.478 0.000 0.000 -0.000 3/22032 300.0 32.376 35.928 36.334 0.000 0.000 -0.000 3/22032 310.0 31.355 34.778 35.260 0.000 0.000 -0.000 3/22032 320.0 30.398 33.701 34.250 0.000 0.000 -0.000 3/22032 330.0 29.500 32.692 33.296 0.000 0.000 -0.000 3/22032 340.0 28.655 31.743 32.396 0.000 0.000 -0.000 3/22032 350.0 27.858 30.850 31.544 0.000 0.000 -0.000 3/22032 360.0 27.106 30.007 30.736 0.000 0.000 -0.000 3/22032 370.0 26.394 29.210 29.970 0.000 0.000 -0.000 3/22032 380.0 25.719 28.455 29.241 0.000 0.000 -0.000 3/22032 390.0 25.079 27.740 28.547 0.000 0.000 -0.000 3/22032 400.0 24.471 27.060 27.886 0.000 0.000 -0.000 3/22032 410.0 23.892 26.413 27.255 0.000 0.000 -0.000 3/22032 420.0 23.340 25.798 26.652 0.000 0.000 -0.000 3/22032 430.0 22.814 25.211 26.076 0.000 0.000 -0.000 3/22032 440.0 22.311 24.650 25.524 0.000 0.000 -0.000 3/22032 450.0 21.830 24.115 24.996 0.000 0.000 -0.000 3/22032 460.0 21.370 23.602 24.489 0.000 0.000 -0.000 3/22032 470.0 20.929 23.111 24.002 0.000 0.000 -0.000 3/22032 480.0 20.507 22.641 23.534 0.000 0.000 -0.000 3/22032 490.0 20.101 22.190 23.085 0.000 0.000 -0.000 3/22032 500.0 19.711 21.756 22.652 0.000 0.000 -0.000 3/22032 510.0 19.336 21.340 22.236 0.000 0.000 -0.000 3/22032 520.0 18.976 20.939 21.834 0.000 0.000 -0.000 3/22032 530.0 18.628 20.553 21.447 0.000 0.000 -0.000 3/22032 540.0 18.294 20.182 21.074 0.000 0.000 -0.000 3/22032 550.0 17.971 19.823 20.713 0.000 0.000 -0.000 3/22032 560.0 17.660 19.478 20.364 0.000 0.000 -0.000 3/22032 570.0 17.359 19.144 20.027 0.000 0.000 -0.000 3/22032 580.0 17.068 18.822 19.702 0.000 0.000 -0.000 3/22032 590.0 16.787 18.510 19.386 0.000 0.000 -0.000 3/22032 600.0 16.516 18.209 19.081 0.000 0.000 -0.000 3/22032 610.0 16.253 17.917 18.785 0.000 0.000 -0.000 3/22032 620.0 15.998 17.635 18.498 0.000 0.000 -0.000 3/22032 630.0 15.751 17.362 18.220 0.000 0.000 -0.000 3/22032 640.0 15.512 17.097 17.950 0.000 0.000 -0.000 3/22032 650.0 15.280 16.840 17.688 0.000 0.000 -0.000 3/22032 660.0 15.055 16.590 17.433 0.000 0.000 -0.000 3/22032 670.0 14.836 16.348 17.186 0.000 0.000 -0.000 3/22032 680.0 14.624 16.113 16.946 0.000 0.000 -0.000 3/22032 690.0 14.418 15.885 16.712 0.000 0.000 -0.000 3/22032 700.0 14.218 15.663 16.485 0.000 0.000 -0.000 3/22032 710.0 14.023 15.448 16.264 0.000 0.000 -0.000 3/22032 720.0 13.833 15.238 16.049 0.000 0.000 -0.000 3/22032 730.0 13.648 15.034 15.839 0.000 0.000 -0.000 3/22032 740.0 13.469 14.835 15.635 0.000 0.000 -0.000 3/22032 750.0 13.294 14.642 15.436 0.000 0.000 -0.000 3/22032 760.0 13.123 14.453 15.242 0.000 0.000 -0.000 3/22032 770.0 12.957 14.270 15.053 0.000 0.000 -0.000 3/22032 780.0 12.795 14.091 14.868 0.000 0.000 -0.000 3/22032 790.0 12.638 13.916 14.688 0.000 0.000 -0.000 3/22032 800.0 12.483 13.746 14.512 0.000 0.000 -0.000 3/22032 810.0 12.333 13.580 14.341 0.000 0.000 -0.000 3/22032 820.0 12.186 13.418 14.173 0.000 0.000 -0.000 3/22032 830.0 12.043 13.259 14.010 0.000 0.000 -0.000 3/22032 840.0 11.903 13.105 13.850 0.000 0.000 -0.000 3/22032 850.0 11.767 12.954 13.694 0.000 0.000 -0.000 3/22032 860.0 11.633 12.806 13.541 0.000 0.000 -0.000 3/22032 870.0 11.502 12.662 13.391 0.000 0.000 -0.000 3/22032 880.0 11.375 12.521 13.245 0.000 0.000 -0.000 3/22032 890.0 11.250 12.383 13.102 0.000 0.000 -0.000 3/22032 900.0 11.128 12.248 12.962 0.000 0.000 -0.000 3/22032 910.0 11.008 12.116 12.825 0.000 0.000 -0.000 3/22032 920.0 10.891 11.987 12.691 0.000 0.000 -0.000 3/22032 930.0 10.777 11.861 12.560 0.000 0.000 -0.000 3/22032 940.0 10.665 11.737 12.431 0.000 0.000 -0.000 3/22032 950.0 10.555 11.616 12.305 0.000 0.000 -0.000 3/22032 960.0 10.448 11.497 12.182 0.000 0.000 -0.000 3/22032 970.0 10.342 11.381 12.061 0.000 0.000 -0.000 3/22032 980.0 10.239 11.267 11.942 0.000 0.000 -0.000 3/22032 990.0 10.138 11.156 11.826 0.000 0.000 -0.000 3/22032 1000.0 10.039 11.046 11.712 0.000 0.000 -0.000 3/22032 Thermal conductivity related properties were written into "kappa-m9817.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:40:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|