----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:21:03]------------------------- Compiled with OpenMP support (max 32 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 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.875265889980054 0.000000000000000 0.000000000000000 b -1.937632944990027 3.356078707142038 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275532920000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.35067762301312 14.007 3 N 0.00000000000000 0.00000000000000 0.64932237698688 14.007 *4 O 0.66666666666667 0.33333333333333 0.10316358516606 15.999 5 O 0.33333333333333 0.66666666666667 0.89683641483394 15.999 *6 Nd 0.66666666666667 0.33333333333333 0.81965529502417 144.242 7 Nd 0.33333333333333 0.66666666666667 0.18034470497583 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.875265889980054 0.000000000000000 0.000000000000000 b -1.937632944990027 3.356078707142038 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275532920000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.35067762301312 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.64932237698688 14.007 > 3 *4 O 0.66666666666667 0.33333333333333 0.10316358516606 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.89683641483394 15.999 > 5 *6 Nd 0.66666666666667 0.33333333333333 0.81965529502417 144.242 > 6 7 Nd 0.33333333333333 0.66666666666667 0.18034470497583 144.242 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.625797669940162 0.000000000000000 0.000000000000000 b -5.812898834970081 10.068236121426114 0.000000000000000 c 0.000000000000000 0.000000000000000 16.551065840000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.17533881150656 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.17533881150656 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.17533881150656 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.17533881150656 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.17533881150656 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.17533881150656 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.17533881150656 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.17533881150656 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.17533881150656 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.67533881150656 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.67533881150656 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.67533881150656 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.67533881150656 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.67533881150656 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.67533881150656 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.67533881150656 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.67533881150656 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.67533881150656 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.32466118849344 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.32466118849344 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.32466118849344 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.32466118849344 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.32466118849344 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.32466118849344 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.32466118849344 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.32466118849344 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.32466118849344 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.82466118849344 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.82466118849344 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.82466118849344 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.82466118849344 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.82466118849344 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.82466118849344 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.82466118849344 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.82466118849344 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.82466118849344 14.007 > 3 *55 O 0.22222222222222 0.11111111111111 0.05158179258303 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.05158179258303 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.05158179258303 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.05158179258303 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.05158179258303 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.05158179258303 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.05158179258303 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.05158179258303 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.05158179258303 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.55158179258303 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.55158179258303 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.55158179258303 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.55158179258303 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.55158179258303 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.55158179258303 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.55158179258303 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.55158179258303 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.55158179258303 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.44841820741697 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.44841820741697 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.44841820741697 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.44841820741697 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.44841820741697 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.44841820741697 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.44841820741697 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.44841820741697 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.44841820741697 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.94841820741697 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.94841820741697 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.94841820741697 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.94841820741697 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.94841820741697 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.94841820741697 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.94841820741697 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.94841820741697 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.94841820741697 15.999 > 5 *91 Nd 0.22222222222222 0.11111111111111 0.40982764751208 144.242 > 6 92 Nd 0.55555555555556 0.11111111111111 0.40982764751208 144.242 > 6 93 Nd 0.88888888888889 0.11111111111111 0.40982764751208 144.242 > 6 94 Nd 0.22222222222222 0.44444444444444 0.40982764751208 144.242 > 6 95 Nd 0.55555555555556 0.44444444444444 0.40982764751208 144.242 > 6 96 Nd 0.88888888888889 0.44444444444444 0.40982764751208 144.242 > 6 97 Nd 0.22222222222222 0.77777777777778 0.40982764751208 144.242 > 6 98 Nd 0.55555555555556 0.77777777777778 0.40982764751208 144.242 > 6 99 Nd 0.88888888888889 0.77777777777778 0.40982764751208 144.242 > 6 100 Nd 0.22222222222222 0.11111111111111 0.90982764751208 144.242 > 6 101 Nd 0.55555555555556 0.11111111111111 0.90982764751208 144.242 > 6 102 Nd 0.88888888888889 0.11111111111111 0.90982764751208 144.242 > 6 103 Nd 0.22222222222222 0.44444444444444 0.90982764751208 144.242 > 6 104 Nd 0.55555555555556 0.44444444444444 0.90982764751208 144.242 > 6 105 Nd 0.88888888888889 0.44444444444444 0.90982764751208 144.242 > 6 106 Nd 0.22222222222222 0.77777777777778 0.90982764751208 144.242 > 6 107 Nd 0.55555555555556 0.77777777777778 0.90982764751208 144.242 > 6 108 Nd 0.88888888888889 0.77777777777778 0.90982764751208 144.242 > 6 109 Nd 0.11111111111111 0.22222222222222 0.09017235248792 144.242 > 7 110 Nd 0.44444444444444 0.22222222222222 0.09017235248792 144.242 > 7 111 Nd 0.77777777777778 0.22222222222222 0.09017235248792 144.242 > 7 112 Nd 0.11111111111111 0.55555555555556 0.09017235248792 144.242 > 7 113 Nd 0.44444444444444 0.55555555555556 0.09017235248792 144.242 > 7 114 Nd 0.77777777777778 0.55555555555556 0.09017235248792 144.242 > 7 115 Nd 0.11111111111111 0.88888888888889 0.09017235248792 144.242 > 7 116 Nd 0.44444444444444 0.88888888888889 0.09017235248792 144.242 > 7 117 Nd 0.77777777777778 0.88888888888889 0.09017235248792 144.242 > 7 118 Nd 0.11111111111111 0.22222222222222 0.59017235248792 144.242 > 7 119 Nd 0.44444444444444 0.22222222222222 0.59017235248792 144.242 > 7 120 Nd 0.77777777777778 0.22222222222222 0.59017235248792 144.242 > 7 121 Nd 0.11111111111111 0.55555555555556 0.59017235248792 144.242 > 7 122 Nd 0.44444444444444 0.55555555555556 0.59017235248792 144.242 > 7 123 Nd 0.77777777777778 0.55555555555556 0.59017235248792 144.242 > 7 124 Nd 0.11111111111111 0.88888888888889 0.59017235248792 144.242 > 7 125 Nd 0.44444444444444 0.88888888888889 0.59017235248792 144.242 > 7 126 Nd 0.77777777777778 0.88888888888889 0.59017235248792 144.242 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8178835 0.0000000 0.0000000 0.0000000 3.8178835 0.0000000 0.0000000 0.0000000 5.1781158 -------------------------- Born effective charges -------------------------- 1 C -0.2620840 -0.0000000 0.0000000 0.0000000 -0.2620840 0.0000000 0.0000000 0.0000000 5.4665108 2 N -1.2138695 -0.0000000 0.0000000 0.0000000 -1.2138695 0.0000000 0.0000000 0.0000000 -4.0407393 3 N -1.2138695 -0.0000000 0.0000000 0.0000000 -1.2138695 0.0000000 0.0000000 0.0000000 -4.0407393 4 O -2.6107527 -0.0000000 0.0000000 0.0000000 -2.6107527 0.0000000 0.0000000 0.0000000 -2.7161282 5 O -2.6107527 -0.0000000 0.0000000 0.0000000 -2.6107527 0.0000000 0.0000000 0.0000000 -2.7161282 6 Nd 3.9556642 0.0000000 0.0000000 0.0000000 3.9556642 0.0000000 0.0000000 0.0000000 4.0236121 7 Nd 3.9556642 0.0000000 0.0000000 0.0000000 3.9556642 0.0000000 0.0000000 0.0000000 4.0236121 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 366 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.248 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.260 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 366 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 23:21:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:21:10]------------------------- Compiled with OpenMP support (max 32 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 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.875265889980054 0.000000000000000 0.000000000000000 b -1.937632944990027 3.356078707142038 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275532920000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.35067762301312 14.007 3 N 0.00000000000000 0.00000000000000 0.64932237698688 14.007 4 O 0.66666666666667 0.33333333333333 0.10316358516606 15.999 5 O 0.33333333333333 0.66666666666667 0.89683641483394 15.999 6 Nd 0.66666666666667 0.33333333333333 0.81965529502417 144.242 7 Nd 0.33333333333333 0.66666666666667 0.18034470497583 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.625797669940162 0.000000000000000 0.000000000000000 b -5.812898834970081 10.068236121426114 0.000000000000000 c 0.000000000000000 0.000000000000000 16.551065840000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.17533881150656 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.17533881150656 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.17533881150656 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.17533881150656 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.17533881150656 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.17533881150656 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.17533881150656 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.17533881150656 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.17533881150656 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.67533881150656 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.67533881150656 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.67533881150656 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.67533881150656 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.67533881150656 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.67533881150656 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.67533881150656 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.67533881150656 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.67533881150656 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.32466118849344 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.32466118849344 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.32466118849344 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.32466118849344 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.32466118849344 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.32466118849344 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.32466118849344 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.32466118849344 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.32466118849344 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.82466118849344 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.82466118849344 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.82466118849344 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.82466118849344 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.82466118849344 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.82466118849344 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.82466118849344 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.82466118849344 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.82466118849344 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.05158179258303 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.05158179258303 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.05158179258303 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.05158179258303 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.05158179258303 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.05158179258303 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.05158179258303 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.05158179258303 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.05158179258303 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.55158179258303 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.55158179258303 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.55158179258303 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.55158179258303 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.55158179258303 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.55158179258303 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.55158179258303 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.55158179258303 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.55158179258303 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.44841820741697 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.44841820741697 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.44841820741697 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.44841820741697 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.44841820741697 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.44841820741697 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.44841820741697 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.44841820741697 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.44841820741697 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.94841820741697 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.94841820741697 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.94841820741697 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.94841820741697 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.94841820741697 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.94841820741697 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.94841820741697 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.94841820741697 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.94841820741697 15.999 > 73 91 Nd 0.22222222222222 0.11111111111111 0.40982764751208 144.242 > 91 92 Nd 0.55555555555556 0.11111111111111 0.40982764751208 144.242 > 91 93 Nd 0.88888888888889 0.11111111111111 0.40982764751208 144.242 > 91 94 Nd 0.22222222222222 0.44444444444444 0.40982764751208 144.242 > 91 95 Nd 0.55555555555556 0.44444444444444 0.40982764751208 144.242 > 91 96 Nd 0.88888888888889 0.44444444444444 0.40982764751208 144.242 > 91 97 Nd 0.22222222222222 0.77777777777778 0.40982764751208 144.242 > 91 98 Nd 0.55555555555556 0.77777777777778 0.40982764751208 144.242 > 91 99 Nd 0.88888888888889 0.77777777777778 0.40982764751208 144.242 > 91 100 Nd 0.22222222222222 0.11111111111111 0.90982764751208 144.242 > 91 101 Nd 0.55555555555556 0.11111111111111 0.90982764751208 144.242 > 91 102 Nd 0.88888888888889 0.11111111111111 0.90982764751208 144.242 > 91 103 Nd 0.22222222222222 0.44444444444444 0.90982764751208 144.242 > 91 104 Nd 0.55555555555556 0.44444444444444 0.90982764751208 144.242 > 91 105 Nd 0.88888888888889 0.44444444444444 0.90982764751208 144.242 > 91 106 Nd 0.22222222222222 0.77777777777778 0.90982764751208 144.242 > 91 107 Nd 0.55555555555556 0.77777777777778 0.90982764751208 144.242 > 91 108 Nd 0.88888888888889 0.77777777777778 0.90982764751208 144.242 > 91 109 Nd 0.11111111111111 0.22222222222222 0.09017235248792 144.242 > 109 110 Nd 0.44444444444444 0.22222222222222 0.09017235248792 144.242 > 109 111 Nd 0.77777777777778 0.22222222222222 0.09017235248792 144.242 > 109 112 Nd 0.11111111111111 0.55555555555556 0.09017235248792 144.242 > 109 113 Nd 0.44444444444444 0.55555555555556 0.09017235248792 144.242 > 109 114 Nd 0.77777777777778 0.55555555555556 0.09017235248792 144.242 > 109 115 Nd 0.11111111111111 0.88888888888889 0.09017235248792 144.242 > 109 116 Nd 0.44444444444444 0.88888888888889 0.09017235248792 144.242 > 109 117 Nd 0.77777777777778 0.88888888888889 0.09017235248792 144.242 > 109 118 Nd 0.11111111111111 0.22222222222222 0.59017235248792 144.242 > 109 119 Nd 0.44444444444444 0.22222222222222 0.59017235248792 144.242 > 109 120 Nd 0.77777777777778 0.22222222222222 0.59017235248792 144.242 > 109 121 Nd 0.11111111111111 0.55555555555556 0.59017235248792 144.242 > 109 122 Nd 0.44444444444444 0.55555555555556 0.59017235248792 144.242 > 109 123 Nd 0.77777777777778 0.55555555555556 0.59017235248792 144.242 > 109 124 Nd 0.11111111111111 0.88888888888889 0.59017235248792 144.242 > 109 125 Nd 0.44444444444444 0.88888888888889 0.59017235248792 144.242 > 109 126 Nd 0.77777777777778 0.88888888888889 0.59017235248792 144.242 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8178835 0.0000000 0.0000000 0.0000000 3.8178835 0.0000000 0.0000000 0.0000000 5.1781158 -------------------------- Born effective charges -------------------------- 1 C -0.2620840 -0.0000000 0.0000000 0.0000000 -0.2620840 0.0000000 0.0000000 0.0000000 5.4665108 2 N -1.2138695 -0.0000000 0.0000000 0.0000000 -1.2138695 0.0000000 0.0000000 0.0000000 -4.0407393 3 N -1.2138695 -0.0000000 0.0000000 0.0000000 -1.2138695 0.0000000 0.0000000 0.0000000 -4.0407393 4 O -2.6107527 -0.0000000 0.0000000 0.0000000 -2.6107527 0.0000000 0.0000000 0.0000000 -2.7161282 5 O -2.6107527 -0.0000000 0.0000000 0.0000000 -2.6107527 0.0000000 0.0000000 0.0000000 -2.7161282 6 Nd 3.9556642 0.0000000 0.0000000 0.0000000 3.9556642 0.0000000 0.0000000 0.0000000 4.0236121 7 Nd 3.9556642 0.0000000 0.0000000 0.0000000 3.9556642 0.0000000 0.0000000 0.0000000 4.0236121 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 23:21:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:21:20]------------------------- Compiled with OpenMP support (max 32 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 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.875265889980054 0.000000000000000 0.000000000000000 b -1.937632944990027 3.356078707142038 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275532920000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.35067762301312 14.007 3 N 0.00000000000000 0.00000000000000 0.64932237698688 14.007 4 O 0.66666666666667 0.33333333333333 0.10316358516606 15.999 5 O 0.33333333333333 0.66666666666667 0.89683641483394 15.999 6 Nd 0.66666666666667 0.33333333333333 0.81965529502417 144.242 7 Nd 0.33333333333333 0.66666666666667 0.18034470497583 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.625797669940162 0.000000000000000 0.000000000000000 b -5.812898834970081 10.068236121426114 0.000000000000000 c 0.000000000000000 0.000000000000000 16.551065840000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.17533881150656 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.17533881150656 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.17533881150656 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.17533881150656 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.17533881150656 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.17533881150656 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.17533881150656 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.17533881150656 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.17533881150656 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.67533881150656 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.67533881150656 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.67533881150656 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.67533881150656 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.67533881150656 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.67533881150656 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.67533881150656 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.67533881150656 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.67533881150656 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.32466118849344 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.32466118849344 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.32466118849344 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.32466118849344 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.32466118849344 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.32466118849344 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.32466118849344 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.32466118849344 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.32466118849344 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.82466118849344 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.82466118849344 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.82466118849344 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.82466118849344 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.82466118849344 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.82466118849344 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.82466118849344 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.82466118849344 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.82466118849344 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.05158179258303 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.05158179258303 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.05158179258303 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.05158179258303 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.05158179258303 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.05158179258303 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.05158179258303 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.05158179258303 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.05158179258303 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.55158179258303 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.55158179258303 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.55158179258303 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.55158179258303 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.55158179258303 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.55158179258303 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.55158179258303 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.55158179258303 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.55158179258303 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.44841820741697 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.44841820741697 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.44841820741697 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.44841820741697 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.44841820741697 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.44841820741697 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.44841820741697 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.44841820741697 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.44841820741697 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.94841820741697 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.94841820741697 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.94841820741697 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.94841820741697 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.94841820741697 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.94841820741697 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.94841820741697 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.94841820741697 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.94841820741697 15.999 > 73 91 Nd 0.22222222222222 0.11111111111111 0.40982764751208 144.242 > 91 92 Nd 0.55555555555556 0.11111111111111 0.40982764751208 144.242 > 91 93 Nd 0.88888888888889 0.11111111111111 0.40982764751208 144.242 > 91 94 Nd 0.22222222222222 0.44444444444444 0.40982764751208 144.242 > 91 95 Nd 0.55555555555556 0.44444444444444 0.40982764751208 144.242 > 91 96 Nd 0.88888888888889 0.44444444444444 0.40982764751208 144.242 > 91 97 Nd 0.22222222222222 0.77777777777778 0.40982764751208 144.242 > 91 98 Nd 0.55555555555556 0.77777777777778 0.40982764751208 144.242 > 91 99 Nd 0.88888888888889 0.77777777777778 0.40982764751208 144.242 > 91 100 Nd 0.22222222222222 0.11111111111111 0.90982764751208 144.242 > 91 101 Nd 0.55555555555556 0.11111111111111 0.90982764751208 144.242 > 91 102 Nd 0.88888888888889 0.11111111111111 0.90982764751208 144.242 > 91 103 Nd 0.22222222222222 0.44444444444444 0.90982764751208 144.242 > 91 104 Nd 0.55555555555556 0.44444444444444 0.90982764751208 144.242 > 91 105 Nd 0.88888888888889 0.44444444444444 0.90982764751208 144.242 > 91 106 Nd 0.22222222222222 0.77777777777778 0.90982764751208 144.242 > 91 107 Nd 0.55555555555556 0.77777777777778 0.90982764751208 144.242 > 91 108 Nd 0.88888888888889 0.77777777777778 0.90982764751208 144.242 > 91 109 Nd 0.11111111111111 0.22222222222222 0.09017235248792 144.242 > 109 110 Nd 0.44444444444444 0.22222222222222 0.09017235248792 144.242 > 109 111 Nd 0.77777777777778 0.22222222222222 0.09017235248792 144.242 > 109 112 Nd 0.11111111111111 0.55555555555556 0.09017235248792 144.242 > 109 113 Nd 0.44444444444444 0.55555555555556 0.09017235248792 144.242 > 109 114 Nd 0.77777777777778 0.55555555555556 0.09017235248792 144.242 > 109 115 Nd 0.11111111111111 0.88888888888889 0.09017235248792 144.242 > 109 116 Nd 0.44444444444444 0.88888888888889 0.09017235248792 144.242 > 109 117 Nd 0.77777777777778 0.88888888888889 0.09017235248792 144.242 > 109 118 Nd 0.11111111111111 0.22222222222222 0.59017235248792 144.242 > 109 119 Nd 0.44444444444444 0.22222222222222 0.59017235248792 144.242 > 109 120 Nd 0.77777777777778 0.22222222222222 0.59017235248792 144.242 > 109 121 Nd 0.11111111111111 0.55555555555556 0.59017235248792 144.242 > 109 122 Nd 0.44444444444444 0.55555555555556 0.59017235248792 144.242 > 109 123 Nd 0.77777777777778 0.55555555555556 0.59017235248792 144.242 > 109 124 Nd 0.11111111111111 0.88888888888889 0.59017235248792 144.242 > 109 125 Nd 0.44444444444444 0.88888888888889 0.59017235248792 144.242 > 109 126 Nd 0.77777777777778 0.88888888888889 0.59017235248792 144.242 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8178835 0.0000000 0.0000000 0.0000000 3.8178835 0.0000000 0.0000000 0.0000000 5.1781158 -------------------------- Born effective charges -------------------------- 1 C -0.2620840 -0.0000000 0.0000000 0.0000000 -0.2620840 0.0000000 0.0000000 0.0000000 5.4665108 2 N -1.2138695 -0.0000000 0.0000000 0.0000000 -1.2138695 0.0000000 0.0000000 0.0000000 -4.0407393 3 N -1.2138695 -0.0000000 0.0000000 0.0000000 -1.2138695 0.0000000 0.0000000 0.0000000 -4.0407393 4 O -2.6107527 -0.0000000 0.0000000 0.0000000 -2.6107527 0.0000000 0.0000000 0.0000000 -2.7161282 5 O -2.6107527 -0.0000000 0.0000000 0.0000000 -2.6107527 0.0000000 0.0000000 0.0000000 -2.7161282 6 Nd 3.9556642 0.0000000 0.0000000 0.0000000 3.9556642 0.0000000 0.0000000 0.0000000 4.0236121 7 Nd 3.9556642 0.0000000 0.0000000 0.0000000 3.9556642 0.0000000 0.0000000 0.0000000 4.0236121 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 15 15 6 ] 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: 0.87, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 7.268 ( 0.000 0.000 0.000) 0.000 11.722 ( 0.000 0.000 0.000) 0.000 11.722 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.120 ( 0.000 0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 18.863 ( 0.000 0.000 0.000) 0.000 18.863 ( 0.000 0.000 0.000) 0.000 38.933 ( 0.000 0.000 0.000) 0.000 63.321 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 19.241 11.109 -3.822) 22.544 0.519 ( 22.642 13.072 -4.366) 26.507 1.092 ( 47.255 27.283 3.073) 54.652 2.859 ( 3.970 2.292 0.787) 4.651 3.013 ( 16.517 9.536 -0.421) 19.077 5.805 ( 0.288 0.166 0.973) 1.029 6.023 ( -4.803 -2.773 0.105) 5.547 6.435 ( 1.305 0.753 -1.176) 1.911 6.450 ( 2.518 1.454 0.096) 2.909 7.253 ( -1.597 -0.922 44.143) 44.181 7.262 ( -2.169 -1.253 -43.286) 43.359 11.695 ( -2.438 -1.407 0.946) 2.969 12.665 ( -23.681 -13.672 -4.436) 27.702 12.981 ( -6.882 -3.973 4.116) 8.949 13.323 ( -1.377 -0.795 -0.706) 1.739 13.765 ( 21.176 12.226 9.277) 26.153 15.728 ( 1.910 1.102 -8.255) 8.544 18.865 ( 0.225 0.130 0.014) 0.260 19.117 ( 0.003 0.002 -0.227) 0.227 38.928 ( -0.476 -0.275 0.001) 0.550 63.223 ( -8.325 -4.807 0.025) 9.613 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 22.702 13.107 -3.924) 26.506 1.038 ( 22.522 13.003 -3.465) 26.236 2.157 ( 45.261 26.132 1.395) 52.282 2.992 ( 7.528 4.346 1.249) 8.782 3.511 ( 25.647 14.807 -0.485) 29.619 5.817 ( 0.732 0.422 1.603) 1.812 5.865 ( -8.701 -5.024 1.008) 10.098 6.477 ( 2.252 1.300 -1.980) 3.268 6.528 ( 4.071 2.350 1.080) 4.823 7.175 ( -4.855 -2.803 4.739) 7.341 7.206 ( -3.002 -1.733 -3.801) 5.145 11.604 ( -5.651 -3.263 1.457) 6.686 12.133 ( -22.272 -12.859 -1.473) 25.759 12.763 ( -11.712 -6.762 5.165) 14.477 13.285 ( -1.675 -0.967 -1.048) 2.200 14.219 ( 18.097 10.448 11.143) 23.682 15.778 ( 2.230 1.288 -13.751) 13.990 18.873 ( 0.411 0.237 0.020) 0.475 19.118 ( 0.132 0.076 -0.408) 0.436 38.914 ( -0.642 -0.371 0.011) 0.741 62.955 ( -14.592 -8.425 0.007) 16.849 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 23.995 13.854 -3.924) 27.984 1.547 ( 21.692 12.524 -2.552) 25.177 3.146 ( 40.278 23.255 -2.139) 46.559 3.196 ( 9.997 5.772 1.401) 11.628 4.139 ( 28.244 16.306 0.227) 32.614 5.638 ( -10.621 -6.132 3.680) 12.804 5.839 ( 1.227 0.709 1.671) 2.191 6.535 ( 2.702 1.560 -2.187) 3.810 6.625 ( 4.054 2.340 3.142) 5.637 7.033 ( -7.616 -4.397 -0.936) 8.844 7.127 ( -3.476 -2.007 0.452) 4.039 11.429 ( -9.664 -5.580 1.310) 11.236 11.658 ( -18.961 -10.947 1.263) 21.931 12.461 ( -14.266 -8.236 3.535) 16.848 13.258 ( -0.442 -0.255 -0.845) 0.987 14.586 ( 13.757 7.943 11.948) 19.877 15.823 ( 1.662 0.960 -15.664) 15.781 18.884 ( 0.528 0.305 0.012) 0.610 19.124 ( 0.410 0.237 -0.500) 0.689 38.901 ( -0.450 -0.260 0.034) 0.521 62.579 ( -17.584 -10.152 -0.060) 20.304 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 23.420 13.522 -3.783) 27.307 2.023 ( 19.546 11.285 -1.903) 22.650 3.437 ( 10.717 6.187 1.395) 12.453 3.951 ( 28.060 16.200 -8.006) 33.375 4.777 ( 26.866 15.511 2.029) 31.088 5.413 ( -7.669 -4.428 8.467) 12.252 5.872 ( 1.559 0.900 1.247) 2.190 6.597 ( 2.682 1.548 -1.828) 3.596 6.696 ( 1.671 0.965 4.169) 4.593 6.833 ( -9.241 -5.336 5.832) 12.161 7.070 ( -1.009 -0.582 -7.758) 7.845 11.165 ( -13.052 -7.536 0.725) 15.089 11.267 ( -15.059 -8.694 3.563) 17.750 12.122 ( -15.028 -8.676 0.528) 17.361 13.270 ( 1.475 0.852 -0.320) 1.733 14.843 ( 8.554 4.939 10.778) 14.620 15.861 ( 1.852 1.069 -13.891) 14.054 18.896 ( 0.557 0.322 -0.003) 0.644 19.137 ( 0.703 0.406 -0.484) 0.945 38.895 ( -0.106 -0.061 0.064) 0.138 62.174 ( -17.182 -9.920 -0.141) 19.841 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 15.702 9.066 -1.439) 18.188 2.493 ( 21.620 12.482 -3.551) 25.216 3.672 ( 9.490 5.479 1.227) 11.026 4.321 ( 2.970 1.715 -9.443) 10.046 5.344 ( 16.774 9.684 -1.273) 19.410 5.381 ( 10.950 6.322 14.415) 19.174 5.909 ( 1.593 0.920 0.672) 1.959 6.591 ( -8.812 -5.088 5.940) 11.783 6.655 ( 2.254 1.301 -1.179) 2.858 6.744 ( 0.608 0.351 3.808) 3.872 7.086 ( 2.056 1.187 -8.998) 9.306 10.851 ( -13.769 -7.949 0.168) 15.900 10.966 ( -11.229 -6.483 5.062) 13.919 11.786 ( -13.910 -8.031 -2.202) 16.212 13.320 ( 2.665 1.538 0.102) 3.079 14.981 ( 3.680 2.125 7.373) 8.510 15.914 ( 2.734 1.579 -9.227) 9.753 18.909 ( 0.492 0.284 -0.016) 0.568 19.155 ( 0.816 0.471 -0.380) 1.016 38.895 ( 0.150 0.086 0.083) 0.192 61.812 ( -14.036 -8.103 -0.183) 16.208 ======================= Grid point 6 (7/146) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 10.192 5.884 -0.946) 11.807 2.959 ( 18.849 10.882 -3.203) 21.999 3.859 ( 6.557 3.786 0.833) 7.617 4.191 ( -11.040 -6.374 -2.743) 13.040 5.513 ( 5.402 3.119 3.625) 7.215 5.814 ( 15.917 9.189 3.833) 18.774 5.942 ( 1.247 0.720 0.260) 1.463 6.429 ( -4.742 -2.738 4.317) 6.973 6.698 ( 1.495 0.863 -0.569) 1.817 6.772 ( 1.683 0.972 -0.056) 1.944 7.143 ( 2.474 1.428 -5.310) 6.030 10.563 ( -10.641 -6.143 -0.094) 12.287 10.754 ( -7.157 -4.132 4.841) 9.578 11.503 ( -10.257 -5.922 -3.130) 12.250 13.381 ( 2.428 1.402 0.223) 2.813 15.028 ( 0.901 0.520 3.721) 3.863 15.978 ( 2.577 1.488 -4.483) 5.381 18.918 ( 0.338 0.195 -0.019) 0.391 19.172 ( 0.649 0.375 -0.233) 0.785 38.900 ( 0.205 0.118 0.072) 0.247 61.544 ( -9.065 -5.234 -0.153) 10.469 ======================= Grid point 7 (8/146) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 3.528 2.037 -0.334) 4.087 3.333 ( 12.097 6.984 -2.043) 14.117 3.921 ( -10.119 -5.842 0.534) 11.697 3.963 ( 2.356 1.360 0.289) 2.736 5.577 ( 0.796 0.459 1.323) 1.611 5.963 ( 0.484 0.280 0.059) 0.562 6.066 ( 5.704 3.293 1.409) 6.735 6.370 ( -0.903 -0.522 1.005) 1.448 6.722 ( 0.521 0.301 -0.154) 0.622 6.808 ( 1.047 0.605 -0.558) 1.332 7.186 ( 1.069 0.617 -1.568) 1.995 10.390 ( -4.028 -2.325 -0.069) 4.651 10.643 ( -2.479 -1.431 2.086) 3.543 11.337 ( -3.856 -2.226 -1.496) 4.697 13.422 ( 0.966 0.558 0.102) 1.120 15.037 ( 0.081 0.047 1.084) 1.088 16.021 ( 1.029 0.594 -1.253) 1.727 18.924 ( 0.121 0.070 -0.008) 0.140 19.183 ( 0.246 0.142 -0.077) 0.295 38.903 ( 0.089 0.052 0.029) 0.107 61.403 ( -3.121 -1.802 -0.059) 3.604 ======================= Grid point 16 (9/146) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 12.621 21.861 0.000) 25.243 0.930 ( 13.679 23.694 0.000) 27.359 1.868 ( 26.246 45.460 0.000) 52.492 2.961 ( 4.286 7.424 0.000) 8.573 3.348 ( 13.470 23.331 0.000) 26.940 5.813 ( 0.355 0.614 0.000) 0.709 5.916 ( -4.488 -7.774 0.000) 8.976 6.465 ( 1.276 2.210 0.000) 2.552 6.502 ( 2.078 3.599 0.000) 4.156 7.204 ( -2.486 -4.306 0.000) 4.972 7.222 ( -1.413 -2.447 0.000) 2.825 11.639 ( -2.519 -4.363 0.000) 5.038 12.272 ( -13.324 -23.078 0.000) 26.648 12.821 ( -6.576 -11.390 0.000) 13.153 13.287 ( -1.056 -1.829 0.000) 2.112 14.128 ( 11.815 20.463 0.000) 23.629 15.757 ( 0.916 1.587 0.000) 1.833 18.871 ( 0.235 0.407 0.000) 0.470 19.117 ( 0.028 0.048 0.000) 0.056 38.918 ( -0.369 -0.639 0.000) 0.738 63.040 ( -7.623 -13.204 0.000) 15.247 ======================= Grid point 17 (10/146) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 18.600 20.083 -2.058) 27.450 1.414 ( 15.447 22.589 -1.585) 27.411 2.791 ( 32.566 35.582 -0.322) 48.236 3.144 ( 6.510 10.615 0.738) 12.474 3.890 ( 21.651 22.616 -0.083) 31.309 5.725 ( -7.745 -8.785 1.355) 11.789 5.831 ( 0.794 0.964 0.910) 1.546 6.519 ( 1.897 2.865 -1.291) 3.670 6.585 ( 3.366 3.226 1.350) 4.854 7.090 ( -4.973 -5.827 -0.953) 7.720 7.157 ( -2.775 -3.150 1.074) 4.333 11.513 ( -6.366 -6.075 0.765) 8.833 11.812 ( -15.335 -18.329 0.202) 23.899 12.554 ( -9.644 -13.418 2.311) 16.685 13.258 ( -0.386 -1.093 -0.510) 1.267 14.514 ( 10.495 17.338 6.790) 21.374 15.783 ( 1.691 -0.989 -8.709) 8.927 18.881 ( 0.364 0.588 0.009) 0.691 19.120 ( 0.234 0.127 -0.259) 0.372 38.905 ( -0.417 -0.499 0.013) 0.650 62.719 ( -12.797 -14.779 -0.017) 19.550 ======================= Grid point 18 (11/146) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 20.295 18.055 -2.824) 27.310 1.898 ( 14.996 21.520 -1.530) 26.274 3.373 ( 7.899 11.672 1.206) 14.145 3.655 ( 29.081 26.613 -4.443) 39.670 4.502 ( 24.211 19.537 1.053) 31.129 5.498 ( -8.275 -7.419 4.785) 12.100 5.859 ( 1.201 1.244 1.070) 2.033 6.582 ( 1.849 3.087 -1.665) 3.965 6.669 ( 2.919 1.920 3.361) 4.848 6.918 ( -7.483 -7.001 2.219) 10.485 7.082 ( -1.977 -2.420 -3.543) 4.724 11.294 ( -10.662 -8.391 0.693) 13.586 11.402 ( -13.424 -13.868 2.075) 19.413 12.236 ( -11.322 -13.717 1.279) 17.832 13.259 ( 0.901 0.739 -0.368) 1.222 14.816 ( 6.131 14.129 9.722) 18.213 15.799 ( 3.041 -3.438 -12.314) 13.142 18.894 ( 0.378 0.762 0.004) 0.850 19.128 ( 0.572 0.196 -0.376) 0.712 38.896 ( -0.196 -0.252 0.039) 0.322 62.332 ( -14.743 -14.210 -0.083) 20.477 ======================= Grid point 19 (12/146) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 19.581 15.437 -3.108) 25.127 2.345 ( 12.889 19.998 -1.121) 23.818 3.620 ( 7.052 11.468 1.320) 13.528 4.243 ( 13.280 12.351 -9.772) 20.601 5.089 ( 23.480 15.408 3.130) 28.258 5.354 ( -1.241 -0.622 8.984) 9.091 5.895 ( 1.396 1.341 0.764) 2.081 6.625 ( -0.899 -0.972 -0.004) 1.324 6.698 ( -3.314 -0.288 2.153) 3.963 6.735 ( -1.768 -2.772 6.077) 6.910 7.062 ( 1.288 -0.116 -8.289) 8.389 10.999 ( -12.445 -9.389 0.613) 15.601 11.070 ( -11.313 -10.455 3.521) 15.801 11.903 ( -11.682 -12.865 -0.977) 17.405 13.304 ( 2.074 2.803 0.022) 3.486 14.996 ( 1.058 9.638 8.770) 13.074 15.832 ( 5.214 -3.809 -10.818) 12.598 18.908 ( 0.278 0.894 -0.008) 0.936 19.143 ( 0.866 0.162 -0.365) 0.954 38.893 ( 0.087 -0.068 0.066) 0.128 61.953 ( -13.636 -11.916 -0.146) 18.109 ======================= Grid point 20 (13/146) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 10.099 14.946 -2.003) 18.149 2.763 ( 16.307 14.913 -1.732) 22.166 3.828 ( 4.910 8.768 1.214) 10.122 4.325 ( -7.497 0.430 -6.247) 9.768 5.451 ( 6.397 5.410 4.612) 9.563 5.599 ( 19.801 10.335 4.968) 22.882 5.931 ( 1.291 1.234 0.442) 1.840 6.472 ( -5.928 -6.529 5.039) 10.156 6.708 ( 0.307 3.274 -0.544) 3.333 6.747 ( 1.673 0.277 1.013) 1.975 7.108 ( 2.872 0.942 -6.657) 7.311 10.698 ( -12.250 -7.353 0.023) 14.288 10.814 ( -7.305 -8.456 4.598) 12.084 11.594 ( -9.922 -10.993 -2.641) 15.042 13.376 ( 1.884 4.298 0.249) 4.699 15.057 ( -1.702 4.882 5.219) 7.346 15.899 ( 5.932 -2.763 -6.321) 9.098 18.921 ( 0.079 0.955 -0.015) 0.958 19.160 ( 0.947 -0.022 -0.269) 0.984 38.896 ( 0.254 -0.027 0.073) 0.265 61.643 ( -10.182 -8.559 -0.157) 13.303 ======================= Grid point 21 (14/146) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 2.084 12.742 -0.883) 12.942 3.163 ( 15.096 9.158 -1.856) 17.754 3.926 ( -0.300 -0.739 0.913) 1.212 4.155 ( -11.832 6.938 -1.446) 13.792 5.570 ( 1.968 2.679 2.215) 3.995 5.935 ( 7.277 2.032 1.376) 7.680 5.974 ( 5.271 3.080 1.501) 6.287 6.358 ( -0.970 -4.391 2.228) 5.019 6.740 ( -0.228 2.757 -0.391) 2.794 6.785 ( 1.833 0.632 -0.491) 2.000 7.162 ( 2.266 0.392 -3.219) 3.956 10.462 ( -7.782 -4.036 -0.108) 8.767 10.655 ( -3.056 -5.471 3.439) 7.148 11.365 ( -5.175 -7.896 -2.356) 9.730 13.442 ( 0.179 4.689 0.206) 4.697 15.058 ( -1.695 2.114 2.162) 3.467 15.965 ( 4.418 -2.565 -2.544) 5.708 18.929 ( -0.186 0.925 -0.012) 0.944 19.173 ( 0.753 -0.313 -0.138) 0.827 38.900 ( 0.249 -0.101 0.049) 0.273 61.443 ( -5.192 -4.789 -0.101) 7.064 ======================= Grid point 22 (15/146) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( -5.148 8.917 -0.000) 10.297 3.380 ( 1.321 -2.289 -0.000) 2.643 3.851 ( 0.162 -0.280 -0.000) 0.324 4.114 ( -7.316 12.672 0.000) 14.632 5.593 ( -0.697 1.208 -0.000) 1.394 5.962 ( 0.200 -0.346 -0.000) 0.400 6.083 ( 0.937 -1.624 0.000) 1.875 6.332 ( 1.845 -3.195 0.000) 3.689 6.751 ( -1.292 2.237 0.000) 2.583 6.807 ( 0.257 -0.445 0.000) 0.514 7.185 ( 0.460 -0.797 -0.000) 0.921 10.372 ( -0.267 0.462 0.000) 0.534 10.601 ( 1.433 -2.482 -0.000) 2.866 11.278 ( 2.110 -3.655 0.000) 4.220 13.468 ( -2.224 3.852 -0.000) 4.448 15.052 ( -0.901 1.560 0.000) 1.802 15.991 ( 2.041 -3.535 -0.000) 4.081 18.932 ( -0.466 0.807 0.000) 0.932 19.178 ( 0.353 -0.611 0.000) 0.706 38.902 ( 0.120 -0.208 0.000) 0.240 61.374 ( 0.642 -1.112 -0.000) 1.284 ======================= Grid point 33 (16/146) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 13.538 23.449 0.000) 27.076 1.886 ( 14.054 24.343 0.000) 28.109 3.362 ( 8.263 14.312 0.000) 16.527 3.536 ( 19.895 34.460 0.000) 39.791 4.380 ( 14.962 25.915 0.000) 29.924 5.534 ( -5.634 -9.759 0.000) 11.268 5.855 ( 0.836 1.448 0.000) 1.672 6.585 ( 2.078 3.598 0.000) 4.155 6.649 ( 1.696 2.938 0.000) 3.392 6.947 ( -4.845 -8.391 0.000) 9.690 7.088 ( -1.982 -3.433 0.000) 3.965 11.347 ( -6.549 -11.344 0.000) 13.098 11.450 ( -9.730 -16.853 0.000) 19.460 12.260 ( -9.076 -15.719 0.000) 18.151 13.254 ( 0.498 0.862 0.000) 0.996 14.851 ( 9.073 15.715 0.000) 18.146 15.742 ( -1.646 -2.850 0.000) 3.291 18.895 ( 0.483 0.837 0.000) 0.967 19.124 ( 0.172 0.297 0.000) 0.343 38.896 ( -0.204 -0.353 0.000) 0.407 62.390 ( -10.290 -17.822 0.000) 20.579 ======================= Grid point 34 (17/146) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 15.596 19.858 -1.273) 25.282 2.361 ( 12.540 24.352 -0.340) 27.394 3.625 ( 6.982 12.590 0.657) 14.411 4.159 ( 15.868 23.027 -4.380) 28.306 4.892 ( 17.945 19.222 1.691) 26.350 5.377 ( -3.135 -3.552 3.361) 5.809 5.886 ( 1.117 1.408 0.332) 1.828 6.641 ( -0.374 1.453 -0.912) 1.756 6.694 ( 1.629 0.416 2.208) 2.775 6.771 ( -5.417 -6.358 2.131) 8.621 7.044 ( 0.054 -0.990 -3.424) 3.564 11.064 ( -9.342 -13.987 0.839) 16.841 11.158 ( -9.907 -10.913 0.726) 14.757 11.941 ( -9.674 -15.558 -0.168) 18.321 13.297 ( 2.161 3.217 0.006) 3.875 15.106 ( 2.302 14.282 5.809) 15.589 15.693 ( 2.615 -6.873 -6.739) 9.974 18.913 ( 0.430 1.121 -0.000) 1.201 19.132 ( 0.481 0.156 -0.156) 0.529 38.892 ( -0.029 -0.144 0.025) 0.149 62.034 ( -11.288 -15.274 -0.055) 18.992 ======================= Grid point 35 (18/146) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 15.412 15.937 -2.156) 22.275 2.785 ( 8.637 23.555 0.196) 25.090 3.834 ( 4.691 8.036 0.884) 9.347 4.453 ( -0.865 10.342 -7.102) 12.575 5.366 ( 18.312 11.361 6.517) 22.514 5.412 ( 5.389 6.768 2.071) 8.896 5.919 ( 1.304 0.872 0.320) 1.601 6.510 ( -6.891 -8.119 3.569) 11.232 6.707 ( 1.150 -0.660 0.295) 1.358 6.754 ( 0.593 4.204 0.670) 4.298 7.068 ( 2.404 0.671 -5.176) 5.746 10.790 ( -8.010 -10.972 1.445) 13.661 10.874 ( -10.598 -9.435 1.349) 14.253 11.628 ( -9.010 -14.546 -1.338) 17.163 13.387 ( 2.844 5.526 0.211) 6.219 15.193 ( -5.446 9.445 6.279) 12.581 15.724 ( 8.511 -6.569 -7.177) 12.927 18.931 ( 0.182 1.391 -0.005) 1.403 19.143 ( 0.764 -0.182 -0.189) 0.808 38.892 ( 0.153 -0.090 0.046) 0.184 61.716 ( -9.734 -11.556 -0.099) 15.109 ======================= Grid point 36 (19/146) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 12.072 12.671 -3.264) 17.803 3.112 ( 4.047 19.862 1.798) 20.350 3.919 ( 0.629 -1.005 0.423) 1.259 4.450 ( -9.734 13.570 -3.509) 17.065 5.559 ( 3.827 5.188 2.359) 6.865 5.759 ( 15.183 5.628 3.424) 16.550 5.948 ( 1.502 0.199 0.369) 1.560 6.336 ( -3.565 -7.079 2.676) 8.366 6.735 ( 2.018 0.338 -0.855) 2.218 6.801 ( -0.171 4.181 0.537) 4.219 7.120 ( 2.705 0.127 -4.027) 4.853 10.559 ( -8.555 -6.666 0.175) 10.847 10.652 ( -4.774 -7.215 2.859) 9.112 11.359 ( -6.045 -12.529 -1.984) 14.052 13.489 ( 1.462 6.879 0.269) 7.038 15.154 ( -5.870 4.569 3.058) 8.043 15.819 ( 8.110 -5.007 -3.550) 10.170 18.946 ( -0.208 1.561 -0.007) 1.575 19.153 ( 0.887 -0.628 -0.137) 1.095 38.894 ( 0.246 -0.169 0.045) 0.302 61.482 ( -6.277 -7.452 -0.094) 9.744 ======================= Grid point 37 (20/146) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.204 ( -0.776 14.558 -2.696) 14.825 3.314 ( 3.828 6.283 2.268) 7.699 3.863 ( -2.382 -3.029 -0.065) 3.854 4.435 ( -10.722 18.483 -0.822) 21.384 5.622 ( -0.325 2.585 0.806) 2.727 5.943 ( 2.203 -0.499 0.266) 2.275 6.007 ( 5.947 -0.533 1.532) 6.164 6.255 ( 1.294 -5.889 0.395) 6.042 6.767 ( 1.051 0.173 -0.449) 1.156 6.828 ( -1.128 3.359 0.168) 3.547 7.155 ( 1.785 -1.197 -1.484) 2.612 10.401 ( -3.741 -2.206 -0.038) 4.343 10.557 ( -0.320 -3.922 1.464) 4.198 11.194 ( 0.104 -9.158 -1.027) 9.215 13.558 ( -1.627 6.598 0.117) 6.797 15.110 ( -3.348 3.249 0.856) 4.744 15.883 ( 5.210 -5.588 -0.991) 7.704 18.954 ( -0.646 1.552 -0.003) 1.681 19.160 ( 0.785 -1.014 -0.049) 1.283 38.896 ( 0.228 -0.282 0.019) 0.363 61.359 ( -1.557 -3.605 -0.038) 3.927 ======================= Grid point 49 (21/146) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 11.131 19.279 0.000) 22.262 2.838 ( 13.323 23.077 0.000) 26.647 3.829 ( 4.055 7.023 0.000) 8.109 4.524 ( 7.602 13.168 0.000) 15.205 5.248 ( 9.486 16.429 0.000) 18.971 5.402 ( 3.642 6.308 0.000) 7.284 5.910 ( 0.529 0.916 0.000) 1.058 6.533 ( -5.583 -9.671 0.000) 11.167 6.690 ( 0.059 0.102 0.000) 0.118 6.772 ( 2.001 3.466 0.000) 4.003 7.049 ( 0.751 1.302 0.000) 1.503 10.798 ( -6.998 -12.122 0.000) 13.997 10.929 ( -7.071 -12.247 0.000) 14.142 11.630 ( -8.974 -15.543 0.000) 17.948 13.389 ( 3.389 5.870 0.000) 6.778 15.354 ( 5.345 9.259 0.000) 10.691 15.552 ( -3.377 -5.849 0.000) 6.754 18.938 ( 0.739 1.279 0.000) 1.477 19.134 ( 0.054 0.093 0.000) 0.108 38.890 ( -0.023 -0.040 0.000) 0.046 61.743 ( -7.860 -13.615 0.000) 15.721 ======================= Grid point 50 (22/146) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 11.152 14.833 -1.066) 18.589 3.252 ( 7.412 22.681 0.871) 23.878 3.887 ( 0.429 -2.259 -0.166) 2.305 4.708 ( -1.286 15.137 -2.641) 15.420 5.532 ( 7.634 7.241 3.156) 10.985 5.587 ( 9.307 7.917 0.369) 12.224 5.923 ( 0.829 -0.418 0.101) 0.934 6.339 ( -5.498 -8.806 1.318) 10.465 6.709 ( 1.504 1.104 -0.371) 1.902 6.838 ( 0.957 3.912 0.508) 4.059 7.082 ( 1.669 0.460 -2.117) 2.735 10.593 ( -5.086 -8.466 0.725) 9.902 10.691 ( -7.413 -8.732 0.495) 11.465 11.335 ( -7.409 -14.664 -0.749) 16.446 13.518 ( 3.485 7.434 0.134) 8.211 15.346 ( -10.157 5.229 3.642) 11.990 15.598 ( 10.974 -5.129 -3.882) 12.720 18.962 ( 0.372 1.688 0.000) 1.729 19.135 ( 0.324 -0.563 -0.060) 0.653 38.890 ( 0.078 -0.120 0.018) 0.144 61.506 ( -6.151 -9.334 -0.038) 11.179 ======================= Grid point 51 (23/146) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 9.352 10.500 -2.095) 14.216 3.499 ( -3.430 17.239 3.220) 17.870 3.848 ( 0.563 -3.893 -1.427) 4.185 4.801 ( -7.983 19.736 -1.745) 21.361 5.650 ( 0.999 3.772 0.830) 3.989 5.819 ( 10.580 0.363 2.245) 10.821 5.937 ( 1.761 -1.156 0.266) 2.123 6.190 ( -1.964 -7.609 0.404) 7.869 6.751 ( 1.422 1.415 -0.352) 2.036 6.878 ( -0.454 3.416 0.617) 3.501 7.107 ( 1.795 -1.534 -2.075) 3.144 10.440 ( -4.534 -5.084 0.136) 6.813 10.544 ( -2.441 -3.245 1.297) 4.263 11.103 ( -2.838 -12.960 -1.013) 13.306 13.636 ( 1.019 7.350 0.139) 7.422 15.238 ( -7.054 4.150 1.348) 8.294 15.709 ( 7.844 -5.916 -1.502) 9.939 18.982 ( -0.315 1.988 0.001) 2.013 19.135 ( 0.654 -1.236 -0.047) 1.399 38.890 ( 0.151 -0.240 0.018) 0.284 61.354 ( -2.970 -5.332 -0.035) 6.104 ======================= Grid point 52 (24/146) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( -1.181 2.046 -0.000) 2.362 3.500 ( -6.312 10.932 0.000) 12.624 3.847 ( -0.942 1.631 0.000) 1.884 4.829 ( -11.601 20.094 0.000) 23.202 5.671 ( -1.300 2.252 0.000) 2.600 5.910 ( 2.175 -3.766 -0.000) 4.349 5.961 ( 1.770 -3.066 0.000) 3.540 6.129 ( 3.669 -6.356 -0.000) 7.339 6.772 ( -0.299 0.517 -0.000) 0.597 6.891 ( -1.648 2.854 -0.000) 3.295 7.114 ( 1.582 -2.741 0.000) 3.165 10.371 ( 0.541 -0.938 0.000) 1.083 10.514 ( 0.137 -0.237 -0.000) 0.273 11.009 ( 5.297 -9.175 0.000) 10.594 13.683 ( -3.169 5.488 -0.000) 6.337 15.197 ( -3.309 5.731 0.000) 6.618 15.747 ( 4.568 -7.911 0.000) 9.135 18.989 ( -1.085 1.879 0.000) 2.170 19.134 ( 0.872 -1.510 0.000) 1.744 38.890 ( 0.172 -0.298 -0.000) 0.344 61.301 ( 1.240 -2.148 -0.000) 2.481 ======================= Grid point 66 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 7.348 12.727 0.000) 14.695 3.654 ( 9.601 16.629 0.000) 19.201 3.790 ( -3.576 -6.194 0.000) 7.152 5.002 ( 7.452 12.908 0.000) 14.905 5.653 ( 2.651 4.592 0.000) 5.303 5.704 ( 2.488 4.309 0.000) 4.976 5.912 ( -0.247 -0.427 0.000) 0.493 6.172 ( -4.498 -7.790 0.000) 8.996 6.747 ( 1.352 2.341 0.000) 2.703 6.901 ( 1.416 2.452 0.000) 2.831 7.080 ( -0.408 -0.706 0.000) 0.815 10.452 ( -3.507 -6.074 0.000) 7.013 10.556 ( -2.228 -3.859 0.000) 4.456 11.058 ( -7.380 -12.783 0.000) 14.761 13.664 ( 3.828 6.630 0.000) 7.656 15.372 ( -1.151 -1.994 0.000) 2.302 15.560 ( 0.557 0.965 0.000) 1.114 18.996 ( 0.956 1.657 0.000) 1.913 19.121 ( -0.495 -0.858 0.000) 0.991 38.887 ( -0.066 -0.114 0.000) 0.132 61.353 ( -3.440 -5.958 0.000) 6.880 ======================= Grid point 67 (26/146) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( 4.898 8.560 -0.701) 9.887 3.642 ( -5.655 -3.331 1.399) 6.710 3.904 ( 2.290 9.221 -0.721) 9.529 5.178 ( -4.702 16.924 -0.573) 17.574 5.705 ( 0.005 1.795 0.501) 1.864 5.782 ( 5.818 -3.525 0.394) 6.814 5.916 ( 1.409 -0.576 0.150) 1.530 6.037 ( -1.684 -7.431 -0.201) 7.622 6.785 ( 0.352 1.724 -0.017) 1.760 6.937 ( -0.265 2.677 0.319) 2.709 7.060 ( 0.682 -3.099 -0.577) 3.225 10.359 ( -1.393 -2.963 0.012) 3.274 10.538 ( -0.519 2.795 0.341) 2.863 10.855 ( -0.762 -11.740 -0.284) 11.768 13.760 ( 0.365 4.708 0.023) 4.722 15.330 ( -4.607 5.317 0.331) 7.043 15.584 ( 4.728 -6.634 -0.351) 8.154 19.023 ( -0.235 2.174 0.002) 2.187 19.105 ( 0.326 -1.753 -0.008) 1.783 38.886 ( 0.045 -0.174 0.003) 0.180 61.273 ( -0.770 -2.738 -0.005) 2.844 ======================= Grid point 82 (27/146) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.530 ( -3.416 -5.917 0.000) 6.833 3.530 ( 3.416 5.917 0.000) 6.833 4.014 ( -0.000 -0.000 0.000) 0.000 5.384 ( -0.000 -0.000 0.000) 0.000 5.722 ( -0.060 -0.104 0.000) 0.120 5.722 ( 0.060 0.104 0.000) 0.120 5.930 ( -1.323 -2.292 0.000) 2.647 5.930 ( 1.323 2.292 0.000) 2.646 6.805 ( -0.000 -0.000 0.000) 0.000 6.994 ( -1.596 -2.764 0.000) 3.192 6.994 ( 1.596 2.764 0.000) 3.192 10.329 ( -0.000 -0.000 0.000) 0.000 10.652 ( -4.152 -7.192 0.000) 8.305 10.652 ( 4.152 7.192 0.000) 8.305 13.809 ( -0.000 -0.000 0.000) 0.000 15.450 ( -3.314 -5.741 0.000) 6.629 15.450 ( 3.314 5.741 0.000) 6.629 19.066 ( -1.042 -1.805 0.000) 2.085 19.066 ( 1.042 1.805 0.000) 2.085 38.884 ( -0.000 -0.000 0.000) 0.000 61.246 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 241 (28/146) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 0.000 11.441) 11.441 0.251 ( 0.000 -0.000 11.441) 11.441 1.209 ( 0.000 0.000 58.875) 58.875 2.796 ( 0.000 0.000 -1.522) 1.522 2.796 ( 0.000 0.000 -1.522) 1.522 5.769 ( 0.000 -0.000 -28.394) 28.394 5.795 ( -0.000 0.000 -0.688) 0.688 5.795 ( 0.000 -0.000 -0.688) 0.688 6.426 ( 0.000 0.000 0.566) 0.566 6.426 ( 0.000 -0.000 0.566) 0.566 8.904 ( 0.000 0.000 11.031) 11.031 11.729 ( -0.000 0.000 0.669) 0.669 11.729 ( 0.000 0.000 0.669) 0.669 13.066 ( -0.000 0.000 0.364) 0.364 13.336 ( -0.000 -0.000 -0.332) 0.332 13.336 ( 0.000 -0.000 -0.332) 0.332 16.172 ( -0.000 0.000 0.480) 0.480 18.863 ( -0.000 0.000 -0.004) 0.004 18.863 ( 0.000 -0.000 -0.004) 0.004 38.932 ( -0.000 0.000 -0.120) 0.120 66.103 ( 0.000 -0.000 0.034) 0.034 ======================= Grid point 242 (29/146) ======================= q-point: ( 0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 21.141 12.205 4.684) 24.856 0.874 ( 20.756 11.983 19.174) 30.693 1.422 ( 24.715 14.269 34.639) 44.881 2.855 ( 4.399 2.540 -1.160) 5.210 3.002 ( 17.448 10.074 -0.034) 20.148 5.727 ( -3.278 -1.892 -26.729) 26.996 5.813 ( 0.851 0.491 -0.303) 1.028 6.107 ( 13.671 7.893 -20.530) 25.897 6.424 ( 0.683 0.394 0.169) 0.806 6.651 ( 17.928 10.351 -2.465) 20.847 8.282 ( -33.978 -19.617 31.115) 50.075 11.716 ( -2.039 -1.177 0.954) 2.540 12.119 ( 8.082 4.666 -20.460) 22.487 13.134 ( -8.630 -4.983 3.589) 10.592 13.309 ( -1.640 -0.947 -0.521) 1.964 13.537 ( 31.528 18.203 -10.751) 37.960 15.909 ( -16.237 -9.375 9.471) 21.006 18.866 ( 0.239 0.138 0.010) 0.276 18.966 ( 5.341 3.084 -5.682) 8.386 38.905 ( -1.492 -0.862 -0.775) 1.890 64.866 ( -67.272 -38.840 66.184) 102.051 ======================= Grid point 243 (30/146) ======================= q-point: ( 0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 22.687 13.099 3.179) 26.389 1.197 ( 13.496 7.792 27.482) 31.593 2.226 ( 38.732 22.362 4.657) 44.966 2.995 ( 7.749 4.474 -0.969) 9.000 3.525 ( 26.709 15.420 2.605) 30.950 5.631 ( -4.735 -2.734 -21.961) 22.631 5.833 ( 0.894 0.516 -0.192) 1.050 6.321 ( 7.246 4.183 -16.112) 18.155 6.456 ( 2.064 1.192 0.160) 2.388 7.041 ( 13.309 7.684 -0.624) 15.381 7.630 ( -23.532 -13.586 22.046) 34.991 11.628 ( -5.773 -3.333 0.725) 6.705 12.013 ( -12.280 -7.090 -6.285) 15.511 12.840 ( -15.018 -8.671 0.714) 17.356 13.270 ( -1.499 -0.865 -0.261) 1.750 14.303 ( 29.936 17.283 -4.949) 34.919 15.612 ( -9.079 -5.242 0.839) 10.517 18.873 ( 0.418 0.241 0.027) 0.484 19.050 ( 2.336 1.349 -4.362) 5.129 38.881 ( -0.603 -0.348 -2.132) 2.243 63.671 ( -39.644 -22.889 51.069) 68.583 ======================= Grid point 244 (31/146) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 21.612 12.478 2.431) 25.073 1.563 ( 18.112 10.457 16.210) 26.460 3.075 ( 34.049 19.658 -5.632) 39.718 3.203 ( 10.209 5.894 -0.700) 11.809 4.177 ( 29.208 16.863 3.928) 33.955 5.530 ( -3.519 -2.032 -13.033) 13.652 5.855 ( 0.986 0.570 -0.373) 1.198 6.472 ( 5.813 3.356 -13.595) 15.162 6.514 ( 2.876 1.660 0.389) 3.343 7.163 ( -16.615 -9.593 10.679) 21.957 7.242 ( 3.673 2.121 8.240) 9.268 11.446 ( -10.101 -5.832 0.229) 11.666 11.677 ( -15.673 -9.049 1.333) 18.147 12.473 ( -16.668 -9.624 -2.932) 19.469 13.251 ( -0.030 -0.017 0.208) 0.211 14.865 ( 18.996 10.968 10.751) 24.428 15.479 ( -2.599 -1.501 -12.883) 13.228 18.884 ( 0.524 0.303 0.038) 0.606 19.090 ( 1.392 0.803 -2.284) 2.792 38.875 ( 0.070 0.040 -1.995) 1.996 62.906 ( -28.761 -16.605 27.028) 42.819 ======================= Grid point 245 (32/146) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 19.847 11.459 6.757) 23.892 2.015 ( 19.105 11.030 1.208) 22.094 3.450 ( 10.981 6.340 -0.185) 12.681 3.739 ( 22.805 13.167 -12.294) 29.062 4.824 ( 26.232 15.145 2.811) 30.420 5.500 ( 1.724 0.995 -0.375) 2.026 5.879 ( 1.173 0.677 -0.626) 1.493 6.560 ( 0.541 0.312 -14.044) 14.058 6.582 ( 2.965 1.712 0.521) 3.463 6.855 ( -8.740 -5.046 2.879) 10.495 7.260 ( -1.741 -1.005 15.689) 15.817 11.173 ( -13.370 -7.719 -0.026) 15.438 11.329 ( -14.245 -8.225 2.387) 16.622 12.090 ( -16.405 -9.471 -3.692) 19.299 13.271 ( 1.721 0.993 0.415) 2.030 15.142 ( 4.686 2.705 17.724) 18.531 15.521 ( 6.768 3.907 -18.316) 19.913 18.897 ( 0.545 0.314 0.035) 0.630 19.120 ( 1.251 0.722 -1.001) 1.757 38.882 ( 0.494 0.285 -1.044) 1.190 62.318 ( -22.767 -13.145 12.542) 29.128 ======================= Grid point 246 (33/146) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 15.211 8.782 -0.282) 17.567 2.455 ( 19.171 11.069 0.049) 22.137 3.691 ( 9.661 5.578 0.463) 11.165 4.081 ( 6.848 3.953 -12.358) 14.671 5.324 ( 16.269 9.393 -0.432) 18.791 5.650 ( 11.631 6.715 9.904) 16.687 5.908 ( 1.332 0.769 -0.727) 1.701 6.483 ( -4.861 -2.806 -13.190) 14.334 6.645 ( 2.446 1.412 0.360) 2.847 6.762 ( -2.228 -1.286 1.028) 2.770 7.213 ( -1.026 -0.593 14.763) 14.810 10.855 ( -13.765 -7.947 0.204) 15.896 11.032 ( -11.661 -6.732 0.857) 13.492 11.738 ( -13.842 -7.992 -2.046) 16.114 13.323 ( 2.589 1.495 0.164) 2.994 15.160 ( -1.250 -0.721 8.415) 8.537 15.716 ( 8.423 4.863 -8.311) 12.793 18.909 ( 0.479 0.276 0.020) 0.553 19.148 ( 1.161 0.670 -0.250) 1.363 38.896 ( 0.610 0.352 -0.026) 0.704 61.863 ( -16.803 -9.701 4.661) 19.954 ======================= Grid point 247 (34/146) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 9.993 5.769 -1.520) 11.638 2.872 ( 16.856 9.732 -5.117) 20.125 3.879 ( 6.498 3.752 0.969) 7.566 4.090 ( -4.619 -2.667 -5.494) 7.657 5.581 ( 6.851 3.955 2.149) 8.197 5.938 ( 1.155 0.667 -0.659) 1.488 5.948 ( 11.752 6.785 8.185) 15.847 6.407 ( -1.712 -0.988 -8.747) 8.967 6.689 ( -3.415 -1.972 -0.660) 3.998 6.692 ( 1.583 0.914 0.018) 1.828 7.240 ( 2.952 1.704 9.555) 10.145 10.571 ( -10.421 -6.017 0.730) 12.055 10.794 ( -9.086 -5.246 -1.166) 10.556 11.477 ( -8.504 -4.910 0.750) 9.848 13.380 ( 2.168 1.251 -0.340) 2.526 15.123 ( -1.716 -0.991 4.727) 5.126 15.877 ( 5.538 3.198 -4.563) 7.856 18.918 ( 0.334 0.193 0.003) 0.385 19.172 ( 0.870 0.502 0.168) 1.019 38.908 ( 0.447 0.258 0.688) 0.860 61.551 ( -10.254 -5.920 0.782) 11.866 ======================= Grid point 248 (35/146) ======================= q-point: ( 0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 3.779 2.182 -2.077) 4.833 3.205 ( 11.025 6.365 -9.693) 16.001 3.941 ( -6.475 -3.738 1.655) 7.658 3.979 ( 2.058 1.188 1.128) 2.630 5.656 ( 0.279 0.161 5.080) 5.091 5.957 ( 0.438 0.253 -0.571) 0.763 6.117 ( 2.057 1.187 4.321) 4.931 6.394 ( 0.433 0.250 -1.283) 1.377 6.642 ( -0.704 -0.407 -8.276) 8.316 6.717 ( 0.644 0.372 -0.216) 0.774 7.317 ( 3.296 1.903 8.773) 9.563 10.402 ( -3.824 -2.208 1.187) 4.572 10.622 ( -5.622 -3.246 -3.342) 7.301 11.362 ( -1.367 -0.790 3.346) 3.700 13.414 ( 0.732 0.423 -0.767) 1.142 15.085 ( -1.592 -0.919 3.286) 3.765 15.972 ( 2.860 1.651 -3.260) 4.640 18.923 ( 0.128 0.074 -0.004) 0.148 19.186 ( 0.387 0.223 0.378) 0.585 38.915 ( 0.131 0.076 1.011) 1.022 61.395 ( -3.382 -1.953 -0.716) 3.970 ======================= Grid point 249 (36/146) ======================= q-point: (-0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -2.839 -1.639 -1.767) 3.724 3.274 ( -6.393 -3.691 -7.636) 10.621 3.920 ( 6.239 3.602 0.820) 7.250 3.970 ( -2.875 -1.660 0.864) 3.431 5.623 ( -2.856 -1.649 5.152) 6.117 5.955 ( -0.622 -0.359 -0.619) 0.948 6.047 ( -7.445 -4.298 0.067) 8.597 6.399 ( -0.803 -0.463 3.347) 3.473 6.629 ( -0.868 -0.501 -12.409) 12.450 6.722 ( -0.174 -0.100 -0.072) 0.213 7.381 ( 2.192 1.266 11.632) 11.904 10.405 ( 3.998 2.308 1.260) 4.785 10.553 ( -0.000 -0.000 -5.433) 5.433 11.408 ( 5.074 2.929 4.493) 7.383 13.411 ( -1.011 -0.584 -0.872) 1.457 15.047 ( -1.832 -1.058 1.962) 2.885 16.016 ( 1.125 0.649 -1.767) 2.193 18.924 ( -0.106 -0.061 0.004) 0.123 19.189 ( -0.165 -0.095 0.452) 0.490 38.914 ( -0.212 -0.122 0.982) 1.011 61.397 ( 3.548 2.049 -0.657) 4.149 ======================= Grid point 250 (37/146) ======================= q-point: (-0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( -9.179 -5.299 -0.609) 10.616 2.995 ( -15.844 -9.148 0.099) 18.296 3.852 ( -7.225 -4.171 0.171) 8.344 4.142 ( 10.750 6.206 -7.125) 14.313 5.511 ( -7.763 -4.482 3.910) 9.780 5.780 ( -15.884 -9.171 -0.156) 18.342 5.929 ( -1.565 -0.904 -0.878) 2.010 6.375 ( 0.125 0.072 0.567) 0.585 6.601 ( -1.434 -0.828 -12.437) 12.547 6.711 ( -0.846 -0.488 0.549) 1.120 7.415 ( 0.745 0.430 15.583) 15.607 10.574 ( 10.276 5.933 0.830) 11.894 10.631 ( 6.859 3.960 -6.194) 10.055 11.577 ( 9.174 5.297 3.415) 11.131 13.372 ( -2.200 -1.270 -0.566) 2.602 14.993 ( -3.063 -1.768 0.342) 3.553 16.032 ( 0.461 0.266 0.574) 0.783 18.919 ( -0.327 -0.189 0.022) 0.378 19.179 ( -0.650 -0.375 0.388) 0.845 38.906 ( -0.488 -0.282 0.615) 0.834 61.556 ( 10.349 5.975 0.935) 11.987 ======================= Grid point 251 (38/146) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -14.530 -8.389 1.186) 16.820 2.590 ( -19.024 -10.983 5.747) 22.706 3.650 ( -10.105 -5.834 -0.801) 11.695 4.308 ( 0.220 0.127 -12.964) 12.966 5.234 ( -16.378 -9.456 2.542) 19.082 5.375 ( -16.134 -9.315 1.944) 18.732 5.887 ( -2.060 -1.189 -1.292) 2.707 6.453 ( 6.515 3.762 -5.073) 9.074 6.570 ( -0.688 -0.397 -10.045) 10.076 6.684 ( -1.499 -0.866 1.437) 2.250 7.413 ( -0.968 -0.559 17.481) 17.516 10.850 ( 13.143 7.588 0.036) 15.176 10.862 ( 13.046 7.532 -4.363) 15.683 11.811 ( 10.970 6.333 0.142) 12.667 13.319 ( -2.186 -1.262 0.062) 2.525 14.896 ( -5.674 -3.276 -0.995) 6.627 16.041 ( 0.310 0.179 2.875) 2.897 18.909 ( -0.492 -0.284 0.037) 0.569 19.160 ( -0.987 -0.570 0.087) 1.143 38.893 ( -0.600 -0.346 -0.107) 0.701 61.869 ( 16.790 9.694 4.841) 19.983 ======================= Grid point 252 (39/146) ======================= q-point: (-0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -18.333 -10.584 3.218) 21.412 2.137 ( -20.227 -11.678 11.417) 25.997 3.403 ( -11.120 -6.420 -1.726) 12.955 3.977 ( -28.520 -16.466 -8.323) 33.968 4.766 ( -24.052 -13.887 2.469) 27.883 5.234 ( 3.783 2.184 -6.913) 8.177 5.839 ( -1.958 -1.130 -1.655) 2.802 6.492 ( -2.541 -1.467 -12.665) 13.001 6.642 ( -2.186 -1.262 2.139) 3.309 6.738 ( 14.155 8.172 -0.839) 16.366 7.367 ( -3.266 -1.885 15.351) 15.807 11.149 ( 12.443 7.184 -0.744) 14.388 11.219 ( 17.786 10.269 -0.254) 20.539 12.071 ( 11.622 6.710 -4.353) 14.108 13.282 ( -0.951 -0.549 0.727) 1.317 14.724 ( -9.489 -5.479 -1.414) 11.048 16.041 ( -0.508 -0.293 3.623) 3.670 18.897 ( -0.568 -0.328 0.038) 0.657 19.135 ( -1.203 -0.695 -0.645) 1.532 38.880 ( -0.454 -0.262 -1.107) 1.224 62.322 ( 22.667 13.087 12.681) 29.084 ======================= Grid point 253 (40/146) ======================= q-point: (-0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -20.511 -11.842 5.059) 24.218 1.679 ( -19.236 -11.106 18.439) 28.869 3.155 ( -10.136 -5.852 -2.313) 11.930 3.159 ( -40.220 -23.221 -1.763) 46.476 4.165 ( -27.598 -15.933 3.188) 32.026 5.404 ( 8.873 5.123 -17.192) 20.014 5.801 ( -1.303 -0.752 -1.764) 2.318 6.413 ( -4.201 -2.425 -13.481) 14.327 6.585 ( -2.723 -1.572 2.304) 3.898 7.119 ( 17.534 10.123 6.154) 21.161 7.255 ( -5.693 -3.287 9.812) 11.810 11.403 ( 9.464 5.464 -1.058) 10.979 11.658 ( 19.739 11.396 2.970) 22.985 12.350 ( 13.045 7.531 -7.409) 16.786 13.279 ( 0.660 0.381 1.028) 1.280 14.451 ( -14.589 -8.423 -1.918) 16.954 16.011 ( -2.145 -1.238 2.702) 3.665 18.884 ( -0.543 -0.313 0.026) 0.627 19.104 ( -1.535 -0.886 -2.074) 2.728 38.874 ( -0.030 -0.017 -2.030) 2.030 62.908 ( 28.648 16.540 27.096) 42.761 ======================= Grid point 254 (41/146) ======================= q-point: (-0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -21.482 -12.402 6.395) 25.616 1.274 ( -15.915 -9.189 25.723) 31.613 2.203 ( -41.780 -24.122 6.790) 48.719 2.952 ( -7.322 -4.228 -2.413) 8.793 3.538 ( -26.114 -15.077 2.551) 30.261 5.594 ( 7.223 4.170 -23.380) 24.824 5.782 ( -0.400 -0.231 -1.570) 1.637 6.302 ( -5.507 -3.180 -15.722) 16.960 6.520 ( -2.789 -1.610 1.920) 3.750 7.004 ( -13.948 -8.053 -1.965) 16.226 7.623 ( 24.219 13.983 21.592) 35.331 11.580 ( 6.034 3.483 -0.723) 7.004 12.059 ( 13.141 7.587 -4.267) 15.763 12.697 ( 17.706 10.223 -2.295) 20.574 13.305 ( 1.408 0.813 0.778) 1.802 14.035 ( -22.225 -12.831 -5.486) 26.243 15.957 ( -1.691 -0.977 2.915) 3.509 18.873 ( -0.420 -0.242 0.008) 0.485 19.059 ( -2.641 -1.525 -4.409) 5.361 38.881 ( 0.626 0.362 -2.146) 2.265 63.671 ( 39.593 22.859 51.094) 68.562 ======================= Grid point 255 (42/146) ======================= q-point: (-0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -21.227 -12.255 7.545) 25.645 0.855 ( -26.901 -15.531 11.456) 33.107 1.394 ( -21.657 -12.503 39.582) 46.819 2.828 ( -3.414 -1.971 -2.050) 4.443 3.020 ( -17.625 -10.176 0.564) 20.359 5.723 ( 3.851 2.224 -26.944) 27.308 5.782 ( 0.346 0.200 -1.166) 1.233 6.121 ( -12.887 -7.441 -19.866) 24.821 6.462 ( -2.158 -1.246 1.237) 2.782 6.615 ( -17.144 -9.898 -3.096) 20.037 8.284 ( 34.010 19.636 31.046) 50.061 11.684 ( 3.189 1.841 -0.003) 3.682 12.146 ( -9.576 -5.529 -20.073) 22.917 13.109 ( 14.617 8.439 4.003) 17.346 13.333 ( 0.802 0.463 0.198) 0.947 13.439 ( -26.039 -15.034 -8.290) 31.189 16.000 ( 6.946 4.011 6.810) 10.522 18.865 ( -0.223 -0.128 -0.005) 0.257 18.968 ( -5.556 -3.208 -5.763) 8.623 38.905 ( 1.500 0.866 -0.778) 1.899 64.866 ( 67.287 38.848 66.198) 102.073 ======================= Grid point 257 (43/146) ======================= q-point: ( 0.07 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 8.966 25.995 5.267) 27.998 1.145 ( 5.775 15.277 27.475) 31.963 1.962 ( 23.725 37.652 10.121) 45.640 2.940 ( 5.826 6.516 -1.825) 8.929 3.365 ( 13.374 24.631 2.275) 28.119 5.648 ( -2.288 -5.988 -24.081) 24.919 5.804 ( 2.116 -0.492 -0.893) 2.349 6.270 ( 4.270 6.679 -16.973) 18.733 6.475 ( -0.761 3.799 0.913) 3.980 6.932 ( 10.637 14.977 -3.368) 18.676 7.780 ( -14.999 -26.189 25.457) 39.483 11.641 ( -0.903 -5.594 0.078) 5.666 12.102 ( -7.279 -8.449 -9.227) 14.474 12.866 ( -5.288 -19.802 1.393) 20.544 13.286 ( -2.194 -0.911 -0.070) 2.377 14.008 ( 24.885 24.208 -7.960) 35.618 15.818 ( -13.296 1.005 4.087) 13.946 18.871 ( 0.264 0.401 0.013) 0.480 19.037 ( 1.499 3.181 -5.062) 6.164 38.885 ( -0.476 -0.849 -1.916) 2.149 63.931 ( -26.032 -45.104 58.562) 78.368 ======================= Grid point 258 (44/146) ======================= q-point: ( 0.13 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 13.796 22.596 8.776) 27.892 1.445 ( 11.295 17.798 15.565) 26.203 2.774 ( 28.176 31.327 -2.227) 42.192 3.138 ( 7.535 9.938 -1.289) 12.538 3.923 ( 22.163 23.672 3.885) 32.659 5.543 ( -2.423 -5.888 -17.437) 18.563 5.834 ( 1.709 -0.005 -0.638) 1.824 6.407 ( 5.289 4.102 -13.702) 15.249 6.518 ( 0.828 4.404 0.600) 4.522 7.186 ( 6.087 6.158 5.509) 10.263 7.308 ( -14.340 -17.525 13.153) 26.188 11.524 ( -5.708 -6.954 0.009) 8.996 11.801 ( -12.386 -14.409 0.292) 19.003 12.555 ( -8.983 -17.767 -2.733) 20.095 13.253 ( -0.649 -0.518 -0.015) 0.831 14.623 ( 23.056 14.459 1.442) 27.253 15.626 ( -11.858 4.650 -3.774) 13.285 18.882 ( 0.376 0.584 0.034) 0.696 19.080 ( 1.009 1.460 -2.904) 3.404 38.875 ( -0.101 -0.173 -2.199) 2.208 63.151 ( -23.841 -27.472 34.415) 50.075 ======================= Grid point 259 (45/146) ======================= q-point: ( 0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 15.250 16.427 11.107) 25.015 1.906 ( 13.868 22.546 2.420) 26.580 3.374 ( 9.408 11.217 -1.340) 14.701 3.508 ( 22.403 22.791 -9.714) 33.402 4.554 ( 24.540 20.392 4.146) 32.175 5.472 ( 0.424 -3.419 -6.660) 7.498 5.863 ( 1.418 0.509 -0.711) 1.667 6.519 ( 3.684 1.599 -11.381) 12.069 6.586 ( 1.594 4.680 -0.899) 5.026 6.942 ( -10.457 -11.779 4.389) 16.351 7.269 ( 0.152 0.427 13.309) 13.317 11.305 ( -10.674 -8.234 -0.046) 13.481 11.440 ( -11.932 -14.575 2.337) 18.981 12.211 ( -11.711 -15.205 -3.889) 19.582 13.259 ( 1.091 1.076 0.294) 1.561 15.068 ( 13.684 9.753 12.433) 20.903 15.511 ( -4.803 2.793 -13.174) 14.298 18.895 ( 0.372 0.761 0.042) 0.848 19.107 ( 1.000 0.870 -1.406) 1.932 38.877 ( 0.322 0.178 -1.490) 1.535 62.534 ( -20.847 -19.950 17.340) 33.664 ======================= Grid point 260 (46/146) ======================= q-point: ( 0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 16.204 14.757 3.920) 22.265 2.343 ( 11.544 21.031 0.882) 24.007 3.632 ( 7.695 11.234 -0.189) 13.618 3.986 ( 11.813 11.465 -14.006) 21.614 5.126 ( 20.028 14.737 1.313) 24.900 5.527 ( 7.840 2.085 5.893) 10.027 5.894 ( 1.358 0.897 -0.815) 1.820 6.519 ( -3.143 -4.060 -12.819) 13.809 6.645 ( 0.423 3.584 -0.056) 3.609 6.768 ( -0.791 -3.051 0.739) 3.237 7.231 ( -2.475 -1.740 16.112) 16.394 11.009 ( -13.262 -8.686 0.136) 15.854 11.118 ( -9.672 -12.616 1.023) 15.930 11.863 ( -12.240 -12.554 -2.664) 17.734 13.308 ( 2.109 2.953 0.347) 3.645 15.226 ( -3.321 5.509 12.289) 13.871 15.581 ( 9.813 1.303 -12.271) 15.766 18.909 ( 0.261 0.897 0.035) 0.935 19.133 ( 1.153 0.538 -0.504) 1.369 38.888 ( 0.584 0.255 -0.484) 0.801 62.037 ( -16.961 -14.589 7.446) 23.579 ======================= Grid point 261 (47/146) ======================= q-point: ( 0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 10.723 13.283 -0.369) 17.075 2.731 ( 11.795 17.673 -1.624) 21.310 3.847 ( 5.292 8.559 0.514) 10.076 4.140 ( -1.156 3.472 -9.851) 10.509 5.488 ( 9.945 7.001 0.335) 12.167 5.783 ( 14.355 6.193 9.643) 18.369 5.927 ( 1.366 1.133 -0.787) 1.941 6.415 ( -2.375 -4.045 -10.421) 11.428 6.671 ( -0.152 -0.087 -0.362) 0.402 6.752 ( -1.638 1.765 1.060) 2.631 7.202 ( 1.401 -0.716 11.336) 11.445 10.703 ( -12.302 -7.261 0.372) 14.290 10.859 ( -7.311 -10.027 -0.457) 12.417 11.560 ( -9.520 -9.694 -0.309) 13.590 13.379 ( 1.624 4.314 0.003) 4.609 15.178 ( -4.782 1.968 5.459) 7.520 15.767 ( 9.334 0.456 -5.333) 10.759 18.921 ( 0.062 0.963 0.019) 0.965 19.157 ( 1.153 0.189 0.017) 1.168 38.901 ( 0.605 0.109 0.340) 0.703 61.667 ( -11.858 -9.642 2.249) 15.448 ======================= Grid point 262 (48/146) ======================= q-point: ( 0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( 2.653 12.119 -1.694) 12.521 3.085 ( 11.283 11.665 -5.656) 17.186 3.948 ( 0.125 -1.176 0.991) 1.543 4.102 ( -6.554 8.445 -2.722) 11.031 5.641 ( 2.942 2.204 3.475) 5.058 5.947 ( 1.157 0.252 -0.353) 1.236 6.049 ( 8.075 2.997 6.055) 10.529 6.365 ( 0.641 -3.399 -3.979) 5.272 6.645 ( -0.877 -0.835 -4.736) 4.888 6.755 ( -1.673 3.909 0.142) 4.254 7.255 ( 4.501 -0.359 7.677) 8.906 10.471 ( -7.485 -4.026 0.848) 8.541 10.666 ( -5.263 -6.927 -2.025) 8.932 11.366 ( -3.305 -6.345 2.246) 7.498 13.439 ( -0.178 4.648 -0.484) 4.677 15.121 ( -3.205 0.508 3.528) 4.793 15.898 ( 6.164 -1.006 -3.592) 7.205 18.929 ( -0.192 0.939 0.007) 0.959 19.175 ( 0.901 -0.203 0.294) 0.970 38.910 ( 0.430 -0.133 0.806) 0.923 61.441 ( -5.880 -5.019 -0.088) 7.732 ======================= Grid point 263 (49/146) ======================= q-point: ( 0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -4.528 9.325 -1.777) 10.518 3.290 ( 2.059 1.560 -8.179) 8.577 3.885 ( -0.787 -1.174 2.987) 3.305 4.106 ( -6.255 11.340 -0.434) 12.958 5.655 ( -1.722 -0.063 5.088) 5.372 5.956 ( 0.102 -0.362 -0.555) 0.671 6.095 ( -2.423 -3.399 1.891) 4.583 6.366 ( 2.357 -3.012 1.997) 4.314 6.635 ( -0.437 0.008 -10.047) 10.056 6.761 ( -1.913 3.306 -0.274) 3.829 7.327 ( 4.258 -0.854 8.896) 9.899 10.385 ( -0.072 0.379 1.144) 1.208 10.550 ( -1.762 -3.578 -3.999) 5.648 11.329 ( 4.114 -2.693 4.089) 6.395 13.459 ( -2.451 3.852 -0.781) 4.632 15.079 ( -2.272 0.399 2.408) 3.335 15.964 ( 3.740 -2.428 -2.527) 5.125 18.933 ( -0.462 0.823 0.007) 0.944 19.183 ( 0.459 -0.567 0.419) 0.841 38.912 ( 0.147 -0.345 0.930) 1.003 61.366 ( 0.621 -0.892 -0.698) 1.292 ======================= Grid point 265 (50/146) ======================= q-point: (-0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( -11.452 5.940 -0.900) 12.933 3.155 ( -11.938 -7.262 -2.811) 14.253 3.917 ( -0.007 -0.624 0.025) 0.625 4.133 ( -1.754 13.359 -3.070) 13.819 5.592 ( -5.130 -1.391 4.199) 6.774 5.916 ( -8.710 -7.320 -0.184) 11.379 5.952 ( -2.842 -1.545 -0.952) 3.372 6.355 ( 0.554 -3.294 2.661) 4.271 6.619 ( -1.275 -0.288 -11.850) 11.922 6.752 ( -2.454 2.529 0.059) 3.525 7.378 ( 2.923 -1.447 12.832) 13.240 10.474 ( 7.297 4.525 0.989) 8.643 10.551 ( 4.347 -0.073 -5.652) 7.131 11.440 ( 9.698 0.220 4.208) 10.574 13.432 ( -4.125 2.297 -0.694) 4.772 15.045 ( -2.831 1.301 0.946) 3.256 15.986 ( 2.591 -3.765 -0.631) 4.613 18.930 ( -0.700 0.635 0.019) 0.945 19.179 ( -0.047 -0.823 0.425) 0.928 38.908 ( -0.167 -0.455 0.757) 0.899 61.444 ( 7.431 2.617 0.013) 7.879 ======================= Grid point 266 (51/146) ======================= q-point: (-0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -17.489 2.422 0.763) 17.672 2.809 ( -17.752 -9.000 2.682) 20.083 3.806 ( -10.255 -0.667 -0.748) 10.303 4.291 ( 3.769 7.590 -9.966) 13.082 5.416 ( -12.731 -4.872 3.696) 14.123 5.576 ( -17.204 -10.383 0.853) 20.113 5.914 ( -1.969 -0.700 -1.142) 2.381 6.373 ( 4.706 0.133 -2.319) 5.248 6.591 ( -1.628 -0.041 -10.822) 10.943 6.728 ( -2.831 1.779 0.875) 3.456 7.396 ( 1.277 -2.282 16.328) 16.536 10.700 ( 11.525 3.623 -3.145) 12.484 10.707 ( 11.812 6.458 -1.844) 13.588 11.647 ( 12.638 1.751 2.137) 12.937 13.371 ( -4.354 0.705 -0.248) 4.418 14.996 ( -5.527 2.601 -0.675) 6.145 15.986 ( 2.721 -5.070 1.879) 6.053 18.921 ( -0.862 0.413 0.035) 0.956 19.166 ( -0.501 -0.932 0.266) 1.091 38.898 ( -0.425 -0.446 0.267) 0.672 61.672 ( 14.350 5.402 2.405) 15.521 ======================= Grid point 267 (52/146) ======================= q-point: (-0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -21.537 -2.946 4.987) 22.302 2.389 ( -21.048 -6.786 5.358) 22.755 3.588 ( -13.719 -0.845 -1.616) 13.840 4.242 ( -15.137 -6.977 -12.585) 20.885 5.051 ( -21.676 -8.576 2.882) 23.488 5.263 ( -6.890 -1.194 -0.229) 6.997 5.870 ( -2.311 -0.488 -1.476) 2.785 6.501 ( 3.861 0.877 -10.356) 11.087 6.593 ( 5.173 2.803 -4.025) 7.128 6.692 ( -2.741 1.291 1.448) 3.358 7.377 ( -0.547 -2.811 16.793) 17.036 10.989 ( 17.099 5.248 -1.530) 17.952 11.002 ( 13.301 7.327 -1.323) 15.243 11.896 ( 13.771 2.324 -1.653) 14.063 13.307 ( -2.952 -0.298 0.329) 2.986 14.894 ( -10.191 3.607 -1.483) 10.912 15.980 ( 3.075 -6.518 3.427) 7.980 18.909 ( -0.918 0.205 0.042) 0.942 19.145 ( -0.845 -0.914 -0.198) 1.261 38.886 ( -0.503 -0.327 -0.549) 0.813 62.041 ( 21.097 7.281 7.589) 23.573 ======================= Grid point 268 (53/146) ======================= q-point: (-0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -21.757 -8.188 13.657) 26.962 1.959 ( -24.453 -3.006 4.214) 24.995 3.334 ( -14.372 -1.203 -2.469) 14.632 3.650 ( -36.357 -14.349 -6.201) 39.575 4.523 ( -28.234 -9.594 3.720) 30.051 5.315 ( 6.560 5.059 -11.202) 13.932 5.829 ( -2.063 0.122 -1.620) 2.626 6.472 ( -3.913 -0.404 -12.729) 13.323 6.626 ( -3.311 -0.549 2.318) 4.079 6.887 ( 17.457 6.146 1.923) 18.607 7.316 ( -3.718 -2.757 13.002) 13.801 11.282 ( 11.345 5.800 -0.975) 12.779 11.383 ( 21.390 6.013 1.828) 22.294 12.165 ( 14.595 3.122 -5.608) 15.944 13.271 ( -0.613 -0.719 0.674) 1.161 14.709 ( -16.022 4.310 -1.249) 16.639 15.954 ( 2.317 -8.524 2.763) 9.256 18.895 ( -0.862 0.054 0.038) 0.865 19.119 ( -1.158 -0.840 -1.166) 1.845 38.876 ( -0.292 -0.134 -1.529) 1.562 62.537 ( 27.634 7.952 17.423) 33.622 ======================= Grid point 269 (54/146) ======================= q-point: (-0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -24.732 -4.974 10.713) 27.407 1.505 ( -21.035 -6.008 15.668) 26.909 2.793 ( -43.789 -11.077 -0.692) 45.174 3.114 ( -13.080 0.592 -1.995) 13.244 3.923 ( -30.780 -7.183 3.579) 31.809 5.496 ( 8.177 3.745 -19.072) 21.086 5.805 ( -1.385 1.094 -1.421) 2.266 6.384 ( -5.697 -0.281 -13.913) 15.036 6.554 ( -3.504 -1.760 1.910) 4.362 7.174 ( -9.061 -1.243 3.848) 9.922 7.299 ( 22.264 4.441 13.429) 26.378 11.498 ( 8.216 3.669 -0.799) 9.034 11.808 ( 20.925 3.364 1.813) 21.271 12.477 ( 17.254 5.561 -5.500) 18.944 13.270 ( 1.344 -1.161 0.518) 1.850 14.422 ( -23.353 5.593 -2.194) 24.113 15.886 ( 1.459 -11.078 1.268) 11.245 18.881 ( -0.706 -0.010 0.024) 0.707 19.086 ( -1.786 -0.760 -2.838) 3.438 38.875 ( 0.214 0.044 -2.213) 2.224 63.152 ( 35.663 6.843 34.441) 50.048 ======================= Grid point 274 (55/146) ======================= q-point: ( 0.13 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 8.845 20.628 13.991) 26.448 1.928 ( 12.716 24.956 3.917) 28.282 3.325 ( 10.028 15.826 -4.077) 19.173 3.474 ( 13.717 30.466 -5.937) 33.935 4.427 ( 16.030 26.165 4.724) 31.046 5.410 ( 0.793 -6.916 -10.769) 12.823 5.842 ( 1.695 0.860 -1.173) 2.233 6.480 ( 3.286 3.121 -12.479) 13.276 6.610 ( 1.300 4.532 1.644) 4.993 6.963 ( -8.037 -16.614 4.128) 18.912 7.276 ( 0.582 3.005 11.859) 12.248 11.353 ( -5.077 -10.260 -0.573) 11.462 11.456 ( -9.573 -19.403 2.472) 21.777 12.211 ( -7.380 -16.078 -4.835) 18.340 13.257 ( 0.191 1.126 0.284) 1.177 14.872 ( 18.536 10.529 1.359) 21.361 15.724 ( -12.833 4.312 -1.203) 13.591 18.896 ( 0.493 0.841 0.043) 0.976 19.106 ( 0.316 1.207 -1.491) 1.944 38.875 ( 0.139 0.171 -1.668) 1.682 62.618 ( -14.930 -25.714 19.399) 35.502 ======================= Grid point 275 (56/146) ======================= q-point: ( 0.20 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 11.779 18.781 7.059) 23.266 2.391 ( 11.585 25.256 3.267) 27.978 3.611 ( 8.351 11.584 -2.244) 14.456 3.960 ( 9.724 22.142 -13.481) 27.687 4.960 ( 18.144 19.847 4.146) 27.208 5.415 ( 5.529 -1.634 0.290) 5.773 5.879 ( 1.472 1.032 -1.021) 2.067 6.519 ( -1.056 -2.648 -12.037) 12.370 6.682 ( 1.017 4.773 0.648) 4.923 6.733 ( -1.948 -7.843 0.082) 8.082 7.264 ( -2.781 -0.699 15.686) 15.946 11.105 ( -9.182 -14.259 2.953) 17.215 11.135 ( -8.621 -12.988 -2.731) 15.826 11.911 ( -9.469 -14.596 -2.636) 17.597 13.301 ( 2.254 3.347 0.375) 4.053 15.244 ( 13.469 7.305 5.727) 16.357 15.551 ( -9.502 1.215 -5.288) 10.942 18.914 ( 0.425 1.128 0.052) 1.207 19.123 ( 0.589 0.671 -0.616) 1.085 38.882 ( 0.369 0.267 -0.806) 0.926 62.141 ( -14.318 -19.106 9.388) 25.655 ======================= Grid point 276 (57/146) ======================= q-point: ( 0.27 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 12.201 15.587 1.870) 19.883 2.812 ( 7.806 25.234 2.388) 26.522 3.827 ( 5.818 6.179 -1.852) 8.686 4.228 ( 1.057 14.429 -12.470) 19.100 5.389 ( 11.809 11.343 0.086) 16.374 5.591 ( 13.476 4.318 9.120) 16.835 5.913 ( 1.390 0.773 -0.864) 1.809 6.412 ( -3.253 -6.168 -10.028) 12.214 6.681 ( -0.522 -0.357 -0.812) 1.029 6.768 ( 2.140 3.160 0.006) 3.816 7.198 ( -2.470 -1.393 13.476) 13.771 10.822 ( -9.554 -10.626 1.581) 14.377 10.863 ( -7.659 -11.730 -2.559) 14.241 11.609 ( -9.306 -12.942 -0.298) 15.943 13.392 ( 2.808 5.531 0.319) 6.211 15.337 ( -9.391 4.972 6.147) 12.276 15.572 ( 12.144 -1.721 -5.983) 13.647 18.932 ( 0.166 1.406 0.048) 1.417 19.140 ( 0.873 0.102 -0.091) 0.884 38.892 ( 0.486 0.096 -0.033) 0.497 61.757 ( -11.475 -13.192 3.669) 17.866 ======================= Grid point 277 (58/146) ======================= q-point: ( 0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( 9.574 12.248 -2.078) 15.684 3.147 ( 2.845 22.938 1.531) 23.164 3.913 ( 1.933 -2.381 -1.102) 3.259 4.333 ( -5.295 16.233 -6.510) 18.274 5.603 ( 5.093 4.683 1.454) 7.070 5.877 ( 11.453 2.913 6.764) 13.617 5.946 ( 2.901 0.513 -0.160) 2.950 6.319 ( -0.887 -5.667 -4.996) 7.607 6.664 ( -1.263 0.498 -2.414) 2.769 6.819 ( -0.430 3.952 0.718) 4.040 7.179 ( 2.125 -1.624 7.246) 7.724 10.567 ( -9.170 -6.512 0.471) 11.257 10.666 ( -3.898 -8.638 -1.490) 9.594 11.355 ( -5.649 -10.953 1.674) 12.437 13.492 ( 1.171 6.834 -0.032) 6.934 15.220 ( -7.146 2.070 2.832) 7.961 15.743 ( 9.434 -2.613 -3.134) 10.278 18.946 ( -0.227 1.584 0.039) 1.600 19.154 ( 0.993 -0.487 0.205) 1.125 38.900 ( 0.470 -0.202 0.447) 0.680 61.491 ( -7.158 -7.890 0.867) 10.688 ======================= Grid point 278 (59/146) ======================= q-point: ( 0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( 2.899 10.705 -4.232) 11.871 3.338 ( -2.906 13.293 -0.128) 13.607 3.882 ( -0.505 -3.021 1.737) 3.522 4.387 ( -8.263 18.126 -3.311) 20.194 5.675 ( 0.245 1.371 3.441) 3.712 5.944 ( 0.813 -0.503 -0.329) 1.011 6.058 ( 3.745 -2.231 4.098) 5.983 6.273 ( 2.706 -5.666 -0.024) 6.279 6.656 ( -1.141 1.612 -6.505) 6.798 6.835 ( -2.086 3.900 0.553) 4.457 7.226 ( 5.078 -2.451 5.273) 7.720 10.408 ( -3.507 -2.327 0.677) 4.263 10.545 ( -2.516 -4.660 -2.033) 5.673 11.222 ( 1.698 -8.052 3.305) 8.868 13.555 ( -1.966 6.603 -0.431) 6.903 15.142 ( -4.161 1.826 2.109) 5.010 15.842 ( 6.284 -4.425 -2.712) 8.150 18.955 ( -0.658 1.577 0.035) 1.709 19.163 ( 0.878 -0.964 0.351) 1.350 38.903 ( 0.352 -0.451 0.640) 0.858 61.356 ( -1.889 -3.450 -0.182) 3.937 ======================= Grid point 279 (60/146) ======================= q-point: (-0.53 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.199 ( -7.215 10.339 -3.722) 13.145 3.281 ( -10.587 -0.215 -0.260) 10.593 3.886 ( 1.887 0.817 2.088) 2.930 4.409 ( -9.715 17.993 -3.041) 20.673 5.658 ( -2.955 0.360 3.806) 4.832 5.940 ( -0.874 -1.803 -0.093) 2.006 5.987 ( -4.628 -6.690 0.128) 8.136 6.283 ( 3.258 -4.883 2.839) 6.520 6.646 ( -1.654 1.130 -9.254) 9.468 6.828 ( -2.748 3.047 0.229) 4.109 7.289 ( 4.895 -2.850 8.226) 9.988 10.410 ( 3.944 1.896 0.793) 4.447 10.495 ( 0.822 -1.612 -3.730) 4.146 11.256 ( 9.000 -4.537 4.240) 10.935 13.551 ( -5.072 4.841 -0.552) 7.033 15.112 ( -2.420 3.306 1.072) 4.235 15.877 ( 4.069 -6.275 -1.540) 7.636 18.955 ( -1.025 1.357 0.038) 1.701 19.165 ( 0.556 -1.201 0.398) 1.382 38.903 ( 0.154 -0.546 0.621) 0.841 61.358 ( 4.056 -0.058 -0.143) 4.059 ======================= Grid point 280 (61/146) ======================= q-point: (-0.47 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -15.270 -6.288 1.047) 16.547 3.086 ( -17.669 9.898 0.016) 20.253 3.905 ( -1.267 -1.042 -0.799) 1.825 4.424 ( -7.225 14.461 -5.886) 17.204 5.567 ( -8.101 -1.164 3.521) 8.909 5.734 ( -12.272 -9.499 0.409) 15.524 5.933 ( -1.012 -0.959 -0.952) 1.688 6.295 ( 3.416 -2.274 0.074) 4.104 6.624 ( -1.885 0.944 -9.533) 9.764 6.803 ( -3.162 2.149 0.512) 3.857 7.328 ( 3.198 -3.501 12.691) 13.547 10.551 ( 7.813 1.046 -2.553) 8.285 10.577 ( 9.616 4.588 -1.847) 10.814 11.420 ( 13.258 -1.990 3.535) 13.864 13.483 ( -6.633 2.429 -0.309) 7.070 15.115 ( -3.004 5.999 -0.584) 6.734 15.865 ( 3.186 -8.325 0.771) 8.947 18.947 ( -1.249 0.973 0.046) 1.584 19.159 ( 0.109 -1.169 0.335) 1.221 38.898 ( -0.104 -0.480 0.402) 0.635 61.494 ( 10.509 2.196 0.961) 10.779 ======================= Grid point 281 (62/146) ======================= q-point: (-0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( -19.298 -6.366 4.696) 20.857 2.804 ( -23.599 5.590 1.991) 24.334 3.801 ( -9.599 -0.332 -2.189) 9.851 4.400 ( -8.542 2.247 -12.180) 15.045 5.330 ( -17.121 -3.147 4.846) 18.070 5.421 ( -13.015 -3.921 1.503) 13.675 5.902 ( -1.731 -0.407 -1.184) 2.136 6.385 ( 7.805 0.933 -5.492) 9.589 6.607 ( -1.430 1.759 -7.842) 8.163 6.762 ( -3.569 1.227 1.308) 3.994 7.332 ( 1.756 -3.936 15.739) 16.319 10.753 ( 13.969 2.452 -2.793) 14.455 10.837 ( 13.414 5.493 -1.168) 14.542 11.653 ( 15.032 -0.727 1.017) 15.084 13.385 ( -5.992 0.553 0.105) 6.018 15.109 ( -6.814 8.711 -1.965) 11.232 15.830 ( 3.799 -10.477 3.004) 11.543 18.932 ( -1.299 0.543 0.053) 1.409 19.146 ( -0.360 -0.943 0.081) 1.012 38.890 ( -0.340 -0.308 -0.078) 0.465 61.760 ( 17.199 3.201 3.768) 17.895 ======================= Grid point 282 (63/146) ======================= q-point: (-0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -21.790 -5.157 8.697) 24.022 2.402 ( -26.714 1.415 3.494) 26.978 3.590 ( -14.488 0.601 -2.692) 14.748 4.075 ( -25.218 -8.179 -12.444) 29.287 4.928 ( -25.444 -2.803 4.964) 26.075 5.308 ( -0.802 4.694 -2.511) 5.383 5.868 ( -2.045 0.275 -1.350) 2.465 6.510 ( 1.659 0.404 -11.937) 12.059 6.658 ( 4.640 3.228 -0.098) 5.653 6.714 ( 0.568 0.486 0.546) 0.926 7.315 ( 0.369 -3.089 15.712) 16.017 11.071 ( 19.210 3.075 0.781) 19.470 11.119 ( 13.432 3.695 -1.970) 14.069 11.917 ( 15.910 0.184 -2.492) 16.105 13.301 ( -3.687 -0.261 0.375) 3.715 15.037 ( -12.696 10.128 -1.200) 16.285 15.788 ( 4.258 -12.135 2.507) 13.103 18.914 ( -1.194 0.192 0.052) 1.210 19.128 ( -0.785 -0.642 -0.490) 1.126 38.881 ( -0.411 -0.106 -0.830) 0.933 62.143 ( 23.696 2.669 9.442) 25.647 ======================= Grid point 290 (64/146) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 8.319 18.460 4.105) 20.660 2.877 ( 13.778 22.970 3.712) 27.041 3.797 ( 4.278 6.478 -3.345) 8.453 4.360 ( 3.546 17.381 -13.404) 22.234 5.320 ( 11.490 15.896 3.990) 20.015 5.436 ( 8.304 4.193 4.258) 10.231 5.900 ( 0.909 0.987 -0.914) 1.623 6.403 ( -3.448 -7.434 -8.422) 11.751 6.655 ( 2.380 -1.118 -4.085) 4.858 6.769 ( 1.799 3.723 1.004) 4.256 7.253 ( -4.419 -0.282 14.774) 15.423 10.801 ( -5.368 -13.979 -0.454) 14.981 10.898 ( -6.923 -12.334 -2.118) 14.302 11.633 ( -9.058 -13.526 0.294) 16.281 13.392 ( 3.547 5.715 0.346) 6.735 15.324 ( 14.123 0.213 -2.593) 14.361 15.589 ( -13.138 3.255 3.142) 13.895 18.938 ( 0.742 1.287 0.066) 1.487 19.134 ( 0.023 0.387 -0.073) 0.395 38.887 ( 0.184 0.236 -0.206) 0.364 61.792 ( -9.191 -15.741 4.292) 18.726 ======================= Grid point 291 (65/146) ======================= q-point: ( 0.27 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 8.398 14.747 0.400) 16.976 3.308 ( 8.480 23.772 4.595) 25.654 3.854 ( 0.747 -2.466 -3.154) 4.072 4.567 ( -0.222 18.543 -9.387) 20.785 5.573 ( 4.988 7.369 0.546) 8.916 5.680 ( 13.403 3.877 7.345) 15.767 5.918 ( 0.889 -0.201 -0.494) 1.037 6.287 ( -2.258 -6.284 -4.847) 8.251 6.681 ( 0.731 0.981 -2.415) 2.707 6.835 ( 1.944 2.854 -0.461) 3.484 7.177 ( -3.232 -0.907 9.526) 10.100 10.612 ( -3.971 -9.140 0.801) 9.998 10.661 ( -6.684 -9.121 -2.999) 11.699 11.350 ( -7.920 -13.047 2.124) 15.410 13.522 ( 3.506 7.275 0.240) 8.080 15.390 ( -8.283 -0.332 -0.824) 8.330 15.548 ( 8.636 0.225 0.448) 8.651 18.963 ( 0.366 1.708 0.076) 1.748 19.136 ( 0.337 -0.415 0.162) 0.559 38.892 ( 0.228 -0.088 0.168) 0.296 61.524 ( -6.896 -10.068 1.585) 12.306 ======================= Grid point 292 (66/146) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 6.520 11.196 -2.647) 13.224 3.586 ( -3.967 18.912 4.859) 19.925 3.828 ( 2.952 -3.859 -0.395) 4.875 4.711 ( -5.748 20.420 -6.330) 22.138 5.679 ( 1.524 3.025 1.585) 3.739 5.892 ( 7.950 -1.494 4.002) 9.025 5.939 ( 3.491 -1.190 0.616) 3.739 6.191 ( -0.996 -7.016 -0.689) 7.120 6.701 ( -0.948 3.006 -3.041) 4.380 6.887 ( 0.607 2.687 0.156) 2.759 7.137 ( 1.011 -2.683 3.696) 4.678 10.447 ( -4.982 -5.399 0.346) 7.355 10.543 ( -1.618 -3.308 -1.209) 3.876 11.126 ( -2.700 -11.984 2.989) 12.643 13.637 ( 0.825 7.276 -0.026) 7.322 15.263 ( -7.016 2.452 0.851) 7.480 15.671 ( 7.786 -4.569 -1.936) 9.233 18.983 ( -0.331 2.020 0.081) 2.048 19.137 ( 0.702 -1.186 0.283) 1.407 38.893 ( 0.260 -0.374 0.305) 0.548 61.359 ( -3.339 -5.336 0.470) 6.313 ======================= Grid point 293 (67/146) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( 0.497 6.246 -4.740) 7.857 3.543 ( -9.952 5.815 2.643) 11.826 3.892 ( -0.015 4.904 4.331) 6.542 4.777 ( -9.923 20.057 -4.864) 22.900 5.699 ( -1.057 0.998 2.244) 2.674 5.923 ( 0.709 -2.549 0.668) 2.729 5.966 ( -0.227 -5.752 1.439) 5.933 6.151 ( 4.879 -6.106 1.604) 7.979 6.702 ( -2.381 2.934 -5.235) 6.457 6.898 ( -2.136 2.200 0.813) 3.173 7.164 ( 5.337 -3.610 3.158) 7.176 10.374 ( 0.723 -1.178 0.293) 1.413 10.497 ( -1.986 -0.057 -1.198) 2.320 11.052 ( 6.490 -8.786 3.708) 11.535 13.681 ( -3.385 5.577 -0.235) 6.528 15.203 ( -3.891 4.561 0.612) 6.027 15.726 ( 5.499 -7.082 -1.911) 9.168 18.990 ( -1.103 1.910 0.082) 2.207 19.138 ( 0.929 -1.521 0.335) 1.814 38.894 ( 0.258 -0.482 0.321) 0.634 61.304 ( 1.123 -1.877 0.210) 2.197 ======================= Grid point 295 (68/146) ======================= q-point: (-0.53 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -11.886 -3.005 -1.197) 12.318 3.471 ( -11.716 12.064 0.579) 16.826 3.890 ( -1.018 -1.264 2.837) 3.269 4.761 ( -12.714 15.459 -5.406) 20.733 5.667 ( -3.836 0.562 2.499) 4.613 5.807 ( -6.467 -8.129 1.005) 10.436 5.928 ( -0.031 -1.421 -0.366) 1.468 6.197 ( 5.133 -3.184 1.399) 6.200 6.681 ( -2.926 2.269 -6.570) 7.542 6.870 ( -2.702 1.012 0.087) 2.887 7.221 ( 4.880 -3.741 7.303) 9.547 10.445 ( 6.593 1.308 0.626) 6.751 10.494 ( 2.258 1.428 -3.186) 4.157 11.160 ( 12.885 -4.575 4.037) 14.256 13.632 ( -6.943 3.037 -0.174) 7.580 15.217 ( -1.485 7.076 -0.619) 7.257 15.722 ( 3.289 -8.929 -0.308) 9.521 18.983 ( -1.579 1.289 0.081) 2.040 19.139 ( 0.770 -1.245 0.328) 1.501 38.893 ( 0.161 -0.392 0.287) 0.512 61.360 ( 6.359 0.185 0.505) 6.381 ======================= Grid point 296 (69/146) ======================= q-point: (-0.47 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -16.834 -3.596 1.642) 17.291 3.273 ( -22.540 7.314 2.809) 23.863 3.867 ( -0.148 -2.357 -1.962) 3.070 4.633 ( -14.023 4.355 -9.033) 17.239 5.559 ( -9.892 1.546 5.002) 11.192 5.595 ( -10.989 -3.456 1.140) 11.576 5.915 ( -0.358 -0.553 -0.578) 0.877 6.273 ( 5.945 0.026 -3.006) 6.662 6.655 ( -2.137 1.942 -6.049) 6.702 6.829 ( -3.042 0.539 0.339) 3.108 7.248 ( 3.003 -4.220 11.588) 12.693 10.577 ( 8.654 1.729 -1.620) 8.972 10.655 ( 11.921 2.404 -1.977) 12.320 11.375 ( 15.338 -2.099 2.874) 15.746 13.518 ( -8.105 1.011 0.100) 8.168 15.279 ( -1.700 9.981 -2.623) 10.459 15.666 ( 1.999 -11.070 2.489) 11.521 18.963 ( -1.659 0.533 0.076) 1.744 19.138 ( 0.263 -0.683 0.218) 0.763 38.891 ( -0.053 -0.182 0.150) 0.242 61.525 ( 12.202 0.816 1.623) 12.336 ======================= Grid point 307 (70/146) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 5.417 12.775 -0.635) 13.891 3.680 ( 12.957 6.187 1.565) 14.443 3.811 ( -4.635 5.350 2.891) 7.646 4.913 ( 5.909 15.065 -7.853) 17.987 5.689 ( 2.295 3.832 2.156) 4.959 5.729 ( 5.341 1.785 2.911) 6.340 5.912 ( 0.051 -0.198 0.127) 0.241 6.166 ( -3.417 -5.850 -0.204) 6.778 6.720 ( 2.532 2.554 -2.957) 4.656 6.879 ( 1.658 1.815 -1.367) 2.813 7.151 ( -4.473 -2.006 5.896) 7.668 10.461 ( -3.668 -6.754 0.706) 7.718 10.528 ( -0.152 -3.023 -2.423) 3.877 11.098 ( -8.187 -12.007 3.544) 14.958 13.665 ( 3.928 6.499 0.085) 7.594 15.350 ( 1.981 -2.474 -1.872) 3.681 15.569 ( -3.000 1.042 0.651) 3.242 18.998 ( 0.971 1.674 0.110) 1.939 19.124 ( -0.528 -0.815 0.264) 1.006 38.889 ( -0.072 -0.160 0.152) 0.232 61.362 ( -3.604 -6.173 0.773) 7.190 ======================= Grid point 308 (71/146) ======================= q-point: ( 0.33 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 3.318 9.632 -2.260) 10.435 3.650 ( -3.700 -6.224 -0.670) 7.272 3.986 ( 1.649 12.584 8.422) 15.231 5.100 ( -3.596 17.508 -6.793) 19.120 5.724 ( -0.868 1.426 1.103) 2.001 5.812 ( 6.222 -5.900 2.226) 8.859 5.923 ( 1.302 -0.125 0.639) 1.455 6.050 ( -1.479 -6.825 1.154) 7.078 6.770 ( -0.809 3.528 -1.332) 3.857 6.929 ( 1.390 1.857 -0.655) 2.410 7.070 ( -0.355 -4.043 1.088) 4.202 10.359 ( -1.449 -3.226 -0.071) 3.537 10.544 ( -0.230 3.538 0.362) 3.564 10.888 ( -0.822 -11.688 3.223) 12.152 13.761 ( 0.303 4.707 0.019) 4.717 15.329 ( -4.207 4.394 -0.439) 6.099 15.565 ( 4.321 -6.032 -1.431) 7.557 19.025 ( -0.245 2.210 0.140) 2.228 19.108 ( 0.343 -1.767 0.270) 1.820 38.886 ( 0.074 -0.285 0.080) 0.305 61.280 ( -0.859 -2.633 0.580) 2.829 ======================= Grid point 309 (72/146) ======================= q-point: (-0.60 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( -8.719 0.500 -1.844) 8.926 3.612 ( 3.357 2.767 -1.212) 4.517 4.004 ( -9.008 3.565 8.544) 12.917 5.117 ( -11.823 11.286 -6.418) 17.559 5.712 ( -0.978 0.717 1.127) 1.655 5.796 ( -0.499 -6.212 1.541) 6.420 5.919 ( -0.623 -0.851 0.558) 1.193 6.057 ( 6.947 -2.736 1.512) 7.618 6.764 ( -3.275 2.746 -2.225) 4.819 6.919 ( -2.710 0.204 -0.727) 2.813 7.094 ( 5.656 -3.024 2.130) 6.758 10.359 ( 3.522 -0.367 -0.036) 3.541 10.532 ( -4.048 2.643 -0.106) 4.836 10.898 ( 11.313 -5.617 3.552) 13.120 13.760 ( -4.326 2.147 -0.007) 4.829 15.317 ( -2.886 6.066 -0.800) 6.765 15.577 ( 4.338 -7.033 -1.048) 8.329 19.025 ( -1.794 1.317 0.138) 2.230 19.108 ( 1.388 -1.196 0.278) 1.853 38.886 ( 0.200 -0.200 0.078) 0.293 61.280 ( 2.731 -0.584 0.585) 2.853 ======================= Grid point 323 (73/146) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.513 ( -3.222 -6.443 -1.495) 7.357 3.513 ( 3.222 6.443 -1.495) 7.357 4.119 ( -0.000 -0.000 10.061) 10.061 5.310 ( -0.000 -0.000 -7.203) 7.203 5.732 ( -0.393 -0.787 0.799) 1.188 5.732 ( 0.393 0.786 0.799) 1.188 5.946 ( -1.390 -2.780 1.521) 3.460 5.946 ( 1.390 2.780 1.521) 3.460 6.813 ( -0.000 -0.000 0.716) 0.716 6.984 ( -1.874 -3.748 -0.950) 4.297 6.984 ( 1.874 3.748 -0.950) 4.297 10.326 ( -0.000 -0.000 -0.250) 0.250 10.676 ( -4.171 -8.342 2.185) 9.579 10.676 ( 4.171 8.342 2.185) 9.579 13.809 ( -0.000 -0.000 0.064) 0.064 15.438 ( -2.891 -5.782 -1.107) 6.558 15.438 ( 2.891 5.782 -1.107) 6.558 19.069 ( -0.952 -1.904 0.209) 2.139 19.069 ( 0.952 1.904 0.209) 2.139 38.883 ( -0.000 -0.000 -0.024) 0.024 61.254 ( -0.000 -0.000 0.686) 0.686 ======================= Grid point 482 (74/146) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -0.000 0.000 6.881) 6.881 0.440 ( 0.000 -0.000 6.881) 6.881 2.328 ( 0.000 0.000 49.965) 49.965 2.762 ( -0.000 0.000 -1.600) 1.600 2.762 ( 0.000 -0.000 -1.600) 1.600 5.064 ( 0.000 -0.000 -37.770) 37.770 5.780 ( 0.000 0.000 -0.657) 0.657 5.780 ( 0.000 -0.000 -0.657) 0.657 6.438 ( 0.000 0.000 0.537) 0.537 6.438 ( 0.000 -0.000 0.537) 0.537 9.122 ( 0.000 0.000 8.817) 8.817 11.744 ( 0.000 -0.000 0.674) 0.674 11.744 ( 0.000 -0.000 0.674) 0.674 13.074 ( 0.000 -0.000 0.377) 0.377 13.329 ( 0.000 -0.000 -0.338) 0.338 13.329 ( 0.000 -0.000 -0.338) 0.338 16.182 ( -0.000 0.000 0.478) 0.478 18.863 ( 0.000 0.000 -0.004) 0.004 18.863 ( -0.000 -0.000 -0.004) 0.004 38.929 ( 0.000 0.000 -0.120) 0.120 66.104 ( 0.000 -0.000 0.034) 0.034 ======================= Grid point 483 (75/146) ======================= q-point: ( 0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 18.769 10.836 7.540) 22.946 1.062 ( 34.547 19.946 3.835) 40.075 2.209 ( -4.460 -2.575 33.096) 33.494 2.819 ( 4.310 2.488 -2.072) 5.391 3.076 ( 22.416 12.942 10.170) 27.810 5.063 ( 0.163 0.094 -35.631) 35.632 5.796 ( 0.680 0.393 -1.228) 1.458 5.870 ( 7.092 4.095 -5.613) 9.928 6.440 ( 1.011 0.584 1.298) 1.746 6.647 ( 15.840 9.145 0.246) 18.292 8.703 ( -29.792 -17.200 13.024) 36.784 11.727 ( -2.412 -1.392 -0.008) 2.785 11.925 ( 8.564 4.944 -2.713) 10.254 13.162 ( -10.476 -6.048 -0.014) 12.097 13.306 ( -1.307 -0.755 0.203) 1.523 13.405 ( 24.510 14.151 -3.879) 28.566 16.024 ( -12.233 -7.063 3.279) 14.501 18.866 ( 0.250 0.144 -0.005) 0.289 18.908 ( 3.304 1.908 -1.193) 3.997 38.899 ( -2.206 -1.273 -0.069) 2.548 65.561 ( -41.851 -24.163 14.705) 50.514 ======================= Grid point 484 (76/146) ======================= q-point: ( 0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 21.741 12.552 6.401) 25.908 1.729 ( 18.924 10.926 20.896) 30.235 2.308 ( 16.952 9.788 3.194) 19.834 2.958 ( 7.784 4.494 -2.391) 9.300 3.667 ( 28.002 16.167 12.298) 34.594 5.087 ( 2.343 1.353 -29.184) 29.309 5.811 ( 0.665 0.384 -1.740) 1.901 6.049 ( 7.938 4.583 -9.483) 13.189 6.482 ( 2.470 1.426 2.084) 3.532 7.057 ( 17.587 10.154 0.883) 20.327 7.987 ( -30.427 -17.567 12.403) 37.259 11.628 ( -6.285 -3.628 -0.753) 7.296 11.967 ( -4.418 -2.551 1.632) 5.356 12.788 ( -19.776 -11.418 -5.214) 23.423 13.276 ( -1.045 -0.603 0.811) 1.454 14.135 ( 33.446 19.310 -8.534) 39.552 15.728 ( -11.750 -6.784 7.637) 15.569 18.874 ( 0.434 0.251 0.008) 0.501 18.986 ( 3.230 1.865 -1.871) 4.173 38.854 ( -1.348 -0.778 -0.624) 1.677 64.468 ( -49.030 -28.308 25.112) 61.935 ======================= Grid point 485 (77/146) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 20.336 11.741 5.013) 24.011 1.995 ( 9.105 5.257 24.499) 26.660 2.889 ( 28.048 16.194 -12.825) 34.834 3.171 ( 10.578 6.107 -2.266) 12.423 4.318 ( 27.908 16.113 10.127) 33.779 5.187 ( 6.723 3.882 -19.362) 20.860 5.828 ( 0.861 0.497 -1.942) 2.182 6.218 ( 6.426 3.710 -10.019) 12.467 6.547 ( 3.028 1.748 2.471) 4.282 7.316 ( -14.993 -8.656 3.604) 17.683 7.422 ( 1.091 0.630 8.304) 8.399 11.437 ( -10.317 -5.957 -1.076) 11.962 11.752 ( -13.978 -8.070 6.606) 17.440 12.336 ( -18.084 -10.441 -10.447) 23.349 13.265 ( 0.145 0.084 1.051) 1.065 14.805 ( 23.616 13.635 -11.983) 29.786 15.526 ( -5.427 -3.133 12.821) 14.271 18.885 ( 0.535 0.309 0.026) 0.618 19.052 ( 2.527 1.459 -1.264) 3.180 38.843 ( 0.337 0.194 -1.045) 1.115 63.418 ( -41.596 -24.016 19.615) 51.882 ======================= Grid point 486 (78/146) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 17.444 10.072 3.156) 20.389 2.228 ( 11.396 6.579 14.448) 19.542 3.430 ( 11.658 6.731 -1.653) 13.563 3.473 ( 21.787 12.579 -13.103) 28.365 4.907 ( 22.655 13.080 5.726) 26.779 5.406 ( 12.441 7.183 -8.534) 16.710 5.852 ( 1.258 0.726 -1.758) 2.280 6.318 ( 1.418 0.819 -8.851) 9.001 6.614 ( 2.682 1.548 2.232) 3.817 6.886 ( -13.827 -7.983 -0.501) 15.973 7.543 ( 2.121 1.225 11.337) 11.598 11.165 ( -13.072 -7.547 -0.742) 15.113 11.370 ( -17.810 -10.282 1.547) 20.623 11.984 ( -12.986 -7.497 -6.034) 16.163 13.284 ( 1.435 0.828 0.729) 1.810 15.160 ( 6.358 3.671 -15.355) 17.020 15.520 ( 5.805 3.351 17.378) 18.626 18.898 ( 0.543 0.313 0.038) 0.628 19.104 ( 2.055 1.186 -0.444) 2.414 38.863 ( 1.309 0.756 -0.695) 1.664 62.577 ( -31.692 -18.297 10.848) 38.169 ======================= Grid point 487 (79/146) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 13.575 7.838 1.139) 15.717 2.508 ( 12.625 7.289 5.374) 15.537 3.688 ( 10.414 6.013 -0.746) 12.048 3.857 ( 11.356 6.556 -9.283) 16.066 5.340 ( 15.257 8.809 2.151) 17.749 5.734 ( 15.025 8.675 -1.804) 17.443 5.885 ( 1.573 0.908 -1.329) 2.250 6.273 ( -3.619 -2.089 -6.342) 7.595 6.666 ( 1.850 1.068 1.470) 2.594 6.724 ( -2.036 -1.176 -4.694) 5.250 7.521 ( -3.189 -1.841 14.096) 14.569 10.858 ( -13.140 -7.586 0.037) 15.173 10.992 ( -14.417 -8.324 -4.510) 17.247 11.720 ( -10.180 -5.877 0.406) 11.761 13.325 ( 2.037 1.176 0.062) 2.353 15.196 ( -0.609 -0.352 -5.443) 5.489 15.700 ( 7.572 4.372 7.227) 11.344 18.909 ( 0.465 0.269 0.037) 0.538 19.146 ( 1.622 0.936 0.122) 1.876 38.896 ( 1.398 0.807 0.031) 1.615 61.963 ( -21.850 -12.615 4.429) 25.616 ======================= Grid point 488 (80/146) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 8.824 5.095 -0.598) 10.207 2.789 ( 11.452 6.612 -1.888) 13.357 3.892 ( 7.057 4.074 0.159) 8.150 3.998 ( 1.540 0.889 -3.639) 4.050 5.615 ( 8.613 4.972 1.779) 10.103 5.920 ( 1.395 0.806 -0.889) 1.840 6.050 ( 11.914 6.878 -0.095) 13.757 6.236 ( 0.773 0.446 -5.186) 5.262 6.680 ( -3.331 -1.923 -2.108) 4.385 6.698 ( 1.010 0.583 0.559) 1.293 7.450 ( -1.885 -1.088 10.790) 11.007 10.588 ( -9.833 -5.677 0.829) 11.384 10.718 ( -9.553 -5.515 -5.712) 12.422 11.524 ( -6.524 -3.767 3.460) 8.290 13.370 ( 1.673 0.966 -0.569) 2.014 15.175 ( -1.037 -0.599 -0.237) 1.220 15.836 ( 4.357 2.515 1.127) 5.155 18.918 ( 0.318 0.184 0.022) 0.368 19.178 ( 1.081 0.624 0.386) 1.307 38.923 ( 0.937 0.541 0.661) 1.268 61.569 ( -12.627 -7.290 0.844) 14.605 ======================= Grid point 489 (81/146) ======================= q-point: ( 0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 3.350 1.934 -1.720) 4.233 3.009 ( 6.988 4.035 -7.902) 11.294 3.977 ( -2.115 -1.221 1.379) 2.805 4.001 ( 2.269 1.310 0.808) 2.741 5.736 ( 2.197 1.269 2.582) 3.620 5.944 ( 0.540 0.312 -0.614) 0.875 6.229 ( 0.166 0.096 5.114) 5.118 6.291 ( 4.972 2.871 -5.831) 8.183 6.578 ( -4.056 -2.342 -0.579) 4.719 6.714 ( 0.408 0.235 -0.078) 0.477 7.456 ( 2.240 1.293 5.034) 5.659 10.430 ( -3.585 -2.070 1.267) 4.329 10.547 ( -5.486 -3.168 -3.588) 7.281 11.436 ( -0.927 -0.535 3.413) 3.577 13.396 ( 0.538 0.310 -0.883) 1.079 15.148 ( -1.464 -0.845 2.306) 2.859 15.912 ( 2.489 1.437 -2.119) 3.571 18.923 ( 0.121 0.070 0.004) 0.140 19.195 ( 0.443 0.256 0.441) 0.676 38.937 ( 0.288 0.166 1.003) 1.056 61.379 ( -4.054 -2.341 -0.683) 4.731 ======================= Grid point 490 (82/146) ======================= q-point: (-0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -2.437 -1.407 -2.052) 3.483 3.076 ( -1.620 -0.935 -10.030) 10.203 3.954 ( 0.723 0.417 2.068) 2.230 3.992 ( -3.058 -1.766 1.095) 3.697 5.729 ( -2.615 -1.510 4.042) 5.045 5.942 ( -0.707 -0.408 -0.555) 0.987 6.096 ( -9.800 -5.658 4.926) 12.342 6.369 ( 1.054 0.609 -7.596) 7.692 6.520 ( -2.192 -1.266 3.052) 3.965 6.719 ( 0.047 0.027 -0.232) 0.238 7.540 ( 4.713 2.721 3.444) 6.440 10.432 ( 3.764 2.173 1.198) 4.508 10.475 ( -0.384 -0.222 -1.663) 1.721 11.480 ( 4.408 2.545 2.075) 5.496 13.393 ( -0.819 -0.473 -0.781) 1.226 15.105 ( -2.349 -1.356 3.327) 4.293 15.960 ( 1.882 1.087 -3.310) 3.960 18.924 ( -0.099 -0.057 -0.004) 0.115 19.198 ( -0.226 -0.130 0.364) 0.448 38.936 ( -0.369 -0.213 1.031) 1.116 61.381 ( 4.221 2.437 -0.743) 4.930 ======================= Grid point 491 (83/146) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -7.993 -4.615 -1.544) 9.357 2.944 ( -9.171 -5.295 -5.295) 11.840 3.865 ( -7.803 -4.505 0.990) 9.065 3.992 ( 1.400 0.808 -5.554) 5.785 5.617 ( -7.339 -4.237 4.606) 9.645 5.813 ( -14.907 -8.607 4.210) 17.721 5.913 ( -1.777 -1.026 -0.630) 2.147 6.360 ( -0.785 -0.453 -10.364) 10.404 6.458 ( -2.587 -1.493 6.746) 7.378 6.717 ( -0.299 -0.173 -0.009) 0.346 7.645 ( 3.775 2.179 5.822) 7.273 10.550 ( 7.349 4.243 -1.015) 8.546 10.591 ( 9.685 5.591 0.736) 11.207 11.618 ( 7.218 4.168 0.430) 8.346 13.362 ( -1.703 -0.983 -0.346) 1.997 15.036 ( -3.688 -2.129 3.630) 5.595 16.000 ( 1.570 0.907 -3.504) 3.945 18.919 ( -0.311 -0.180 0.003) 0.360 19.185 ( -0.872 -0.504 0.153) 1.019 38.921 ( -0.977 -0.564 0.733) 1.346 61.574 ( 12.722 7.345 0.691) 14.706 ======================= Grid point 492 (84/146) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -12.829 -7.407 -0.301) 14.816 2.687 ( -12.656 -7.307 2.434) 14.815 3.646 ( -10.935 -6.314 0.482) 12.636 3.950 ( -6.635 -3.831 -17.225) 18.852 5.380 ( -14.119 -8.152 7.225) 17.832 5.423 ( -17.458 -10.079 4.100) 20.572 5.865 ( -2.237 -1.292 -0.663) 2.667 6.349 ( -1.619 -0.935 -7.655) 7.880 6.471 ( 6.409 3.701 3.124) 8.033 6.703 ( -0.966 -0.558 0.297) 1.154 7.688 ( -0.434 -0.251 8.440) 8.455 10.819 ( 15.994 9.234 0.498) 18.475 10.852 ( 12.515 7.226 0.205) 14.453 11.793 ( 7.697 4.444 -1.795) 9.067 13.322 ( -1.633 -0.943 0.164) 1.893 14.930 ( -5.729 -3.308 4.090) 7.778 16.026 ( 0.486 0.281 -4.160) 4.198 18.910 ( -0.478 -0.276 0.020) 0.552 19.158 ( -1.481 -0.855 -0.257) 1.729 38.893 ( -1.388 -0.801 0.114) 1.606 61.969 ( 21.836 12.607 4.246) 25.569 ======================= Grid point 493 (85/146) ======================= q-point: (-0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -16.626 -9.599 1.262) 19.239 2.383 ( -13.492 -7.789 11.358) 19.279 3.380 ( -11.879 -6.859 -0.266) 13.720 3.630 ( -21.541 -12.437 -21.822) 33.089 4.909 ( -24.092 -13.910 10.956) 29.899 5.147 ( -8.024 -4.632 -3.303) 9.836 5.816 ( -1.970 -1.137 -0.526) 2.335 6.284 ( -3.720 -2.148 -7.130) 8.324 6.669 ( -1.975 -1.140 0.420) 2.319 6.764 ( 18.306 10.569 2.996) 21.349 7.615 ( -6.056 -3.497 8.442) 10.963 11.141 ( 12.158 7.019 -0.017) 14.039 11.271 ( 22.892 13.216 4.869) 26.878 11.965 ( 7.363 4.251 -5.350) 10.045 13.294 ( -0.678 -0.392 0.409) 0.883 14.761 ( -9.400 -5.427 4.664) 11.814 16.015 ( -1.532 -0.884 -5.734) 6.000 18.898 ( -0.566 -0.327 0.035) 0.655 19.117 ( -2.078 -1.200 -0.913) 2.567 38.861 ( -1.270 -0.733 -0.631) 1.596 62.581 ( 31.595 18.241 10.707) 38.021 ======================= Grid point 494 (86/146) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -19.317 -11.153 2.491) 22.444 2.078 ( -13.265 -7.659 19.764) 25.005 3.010 ( -30.437 -17.573 -14.137) 37.882 3.119 ( -10.531 -6.080 -0.887) 12.192 4.308 ( -27.768 -16.032 11.638) 34.110 5.044 ( -1.625 -0.938 -16.790) 16.894 5.779 ( -1.170 -0.675 -0.286) 1.381 6.180 ( -5.348 -3.088 -8.372) 10.403 6.613 ( -2.885 -1.665 0.301) 3.344 7.244 ( 15.779 9.110 5.623) 19.068 7.440 ( -2.020 -1.166 7.378) 7.738 11.394 ( 9.685 5.592 0.234) 11.186 11.808 ( 20.389 11.772 11.408) 26.161 12.164 ( 12.675 7.318 -10.769) 18.171 13.292 ( 0.481 0.278 0.206) 0.593 14.473 ( -16.503 -9.528 3.480) 19.371 15.964 ( -2.335 -1.348 -6.251) 6.808 18.885 ( -0.553 -0.319 0.038) 0.640 19.062 ( -2.739 -1.581 -1.701) 3.591 38.841 ( -0.298 -0.172 -1.011) 1.068 63.420 ( 41.493 23.956 19.553) 51.748 ======================= Grid point 495 (87/146) ======================= q-point: (-0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -20.900 -12.067 3.002) 24.320 1.700 ( -23.303 -13.454 15.466) 31.036 2.390 ( -18.525 -10.695 7.757) 22.754 2.912 ( -7.304 -4.217 -1.162) 8.514 3.666 ( -27.483 -15.867 11.754) 33.841 5.039 ( 0.639 0.369 -28.633) 28.642 5.763 ( -0.239 -0.138 -0.145) 0.312 6.043 ( -6.500 -3.753 -8.947) 11.678 6.542 ( -3.128 -1.806 0.112) 3.614 7.018 ( -17.644 -10.187 2.029) 20.475 7.978 ( 31.093 17.952 12.612) 38.054 11.580 ( 6.525 3.767 0.705) 7.567 12.041 ( 2.104 1.215 1.111) 2.672 12.649 ( 25.267 14.588 -1.692) 29.224 13.311 ( 0.976 0.563 -0.238) 1.152 13.980 ( -26.307 -15.188 -0.551) 30.381 15.947 ( 1.765 1.019 -2.762) 3.432 18.873 ( -0.436 -0.252 0.027) 0.504 18.991 ( -3.474 -2.006 -2.112) 4.533 38.853 ( 1.372 0.792 -0.612) 1.698 64.468 ( 48.985 28.281 25.109) 61.886 ======================= Grid point 496 (88/146) ======================= q-point: (-0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -19.934 -11.509 3.535) 23.287 0.988 ( -34.854 -20.123 5.340) 40.599 2.235 ( 2.183 1.260 33.927) 34.021 2.790 ( -3.240 -1.871 -1.294) 3.958 3.086 ( -22.069 -12.741 8.972) 27.016 5.056 ( 0.655 0.378 -35.587) 35.596 5.766 ( 0.433 0.250 -0.260) 0.563 5.887 ( -6.820 -3.937 -6.083) 9.951 6.477 ( -2.404 -1.388 0.127) 2.779 6.615 ( -15.019 -8.671 1.301) 17.391 8.703 ( 29.869 17.245 12.967) 36.847 11.695 ( 3.557 2.054 0.938) 4.213 11.955 ( -9.861 -5.693 -3.377) 11.877 13.143 ( 15.608 9.012 0.445) 18.029 13.329 ( 0.474 0.273 -0.503) 0.743 13.358 ( -23.524 -13.582 -1.421) 27.200 16.063 ( 7.536 4.351 1.089) 8.770 18.865 ( -0.234 -0.135 0.010) 0.270 18.908 ( -3.381 -1.952 -1.232) 4.094 38.898 ( 2.214 1.278 -0.067) 2.557 65.561 ( 41.850 24.162 14.710) 50.514 ======================= Grid point 498 (89/146) ======================= q-point: ( 0.07 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 8.770 25.397 4.966) 27.324 1.561 ( 17.518 25.579 11.932) 33.219 2.257 ( 2.833 10.960 15.288) 19.023 2.900 ( 5.813 6.345 -1.835) 8.799 3.494 ( 15.237 26.571 12.063) 32.920 5.059 ( 1.412 -0.329 -31.162) 31.196 5.784 ( 1.909 -0.578 -0.845) 2.166 6.001 ( 4.084 7.288 -8.839) 12.162 6.498 ( -0.410 4.179 1.095) 4.339 6.925 ( 11.939 17.255 0.873) 21.001 8.174 ( -18.119 -31.801 13.329) 38.952 11.642 ( -1.269 -6.218 0.076) 6.347 12.014 ( -2.463 0.911 -0.579) 2.689 12.855 ( -8.432 -23.934 -1.725) 25.434 13.284 ( -2.074 -0.613 -0.131) 2.166 13.884 ( 22.449 29.021 -4.155) 36.925 15.884 ( -10.786 -4.765 2.321) 12.018 18.871 ( 0.274 0.417 0.013) 0.499 18.967 ( 1.881 3.542 -1.948) 4.459 38.863 ( -1.021 -1.793 -0.427) 2.107 64.772 ( -28.561 -49.454 24.355) 62.085 ======================= Grid point 499 (90/146) ======================= q-point: ( 0.13 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 13.097 23.492 4.986) 27.355 1.932 ( 7.607 10.242 25.498) 28.512 2.655 ( 19.869 23.426 -10.355) 32.416 3.099 ( 7.821 9.827 -2.301) 12.769 4.076 ( 21.937 23.879 11.536) 34.417 5.115 ( 4.815 1.643 -22.857) 23.417 5.810 ( 1.493 -0.104 -1.505) 2.123 6.154 ( 5.752 5.425 -9.680) 12.499 6.549 ( 0.932 4.760 2.025) 5.256 7.271 ( 10.161 9.635 2.787) 14.278 7.558 ( -19.299 -23.084 9.625) 31.591 11.512 ( -5.905 -7.769 -0.966) 9.806 11.870 ( -9.974 -8.569 6.465) 14.652 12.438 ( -11.603 -21.396 -8.565) 25.803 13.258 ( -0.116 -0.627 0.478) 0.798 14.555 ( 24.239 20.290 -6.193) 32.211 15.662 ( -11.315 0.275 5.571) 12.615 18.882 ( 0.386 0.600 0.025) 0.714 19.031 ( 1.982 2.419 -1.640) 3.531 38.841 ( -0.161 -0.259 -0.984) 1.030 63.770 ( -33.872 -39.017 22.505) 56.357 ======================= Grid point 500 (91/146) ======================= q-point: ( 0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 12.520 21.126 3.856) 24.858 2.157 ( 7.479 11.424 18.525) 23.013 3.233 ( 20.861 16.695 -13.567) 29.966 3.360 ( 9.318 13.497 -2.900) 16.656 4.678 ( 21.779 19.321 8.202) 30.248 5.272 ( 10.004 4.765 -12.455) 16.671 5.836 ( 1.379 0.490 -1.712) 2.252 6.285 ( 3.971 2.759 -9.209) 10.402 6.616 ( 1.085 4.798 2.296) 5.429 7.021 ( -15.120 -16.622 2.198) 22.578 7.503 ( 4.784 3.661 8.976) 10.810 11.287 ( -10.225 -9.012 -1.435) 13.705 11.520 ( -14.930 -15.671 5.388) 22.305 12.083 ( -9.869 -13.160 -8.328) 18.437 13.269 ( 1.331 0.829 0.664) 1.702 15.061 ( 15.011 11.199 -11.011) 21.725 15.525 ( -5.037 2.197 12.295) 13.467 18.896 ( 0.372 0.772 0.038) 0.858 19.083 ( 1.832 1.584 -0.818) 2.556 38.851 ( 0.894 0.660 -0.927) 1.447 62.883 ( -29.708 -28.356 14.189) 43.451 ======================= Grid point 501 (92/146) ======================= q-point: ( 0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 10.913 17.564 2.404) 20.818 2.421 ( 7.729 14.472 9.191) 18.806 3.606 ( 10.166 9.806 -2.947) 14.429 3.723 ( 13.238 12.907 -10.449) 21.237 5.172 ( 16.375 13.035 3.508) 21.221 5.553 ( 14.980 7.458 -3.428) 17.081 5.868 ( 1.525 1.002 -1.491) 2.356 6.308 ( -2.369 -1.794 -6.796) 7.417 6.670 ( -0.178 2.941 1.644) 3.374 6.739 ( -3.108 -5.447 -3.462) 7.163 7.539 ( -1.219 -1.738 13.000) 13.172 10.997 ( -12.237 -9.334 -1.368) 15.451 11.116 ( -13.214 -14.516 -1.145) 19.663 11.812 ( -9.083 -9.338 -1.945) 13.171 13.316 ( 1.810 2.701 0.321) 3.267 15.239 ( -1.597 4.118 -10.477) 11.370 15.588 ( 8.228 2.622 12.269) 15.003 18.910 ( 0.247 0.904 0.043) 0.938 19.126 ( 1.700 0.951 -0.121) 1.951 38.879 ( 1.359 0.773 -0.326) 1.597 62.195 ( -22.721 -19.300 6.813) 30.580 ======================= Grid point 502 (93/146) ======================= q-point: ( 0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 8.205 10.463 3.181) 13.672 2.702 ( 6.091 19.026 -0.801) 19.993 3.841 ( 7.035 7.065 -1.316) 10.057 3.976 ( 4.459 7.398 -5.830) 10.421 5.506 ( 10.847 7.533 1.727) 13.318 5.887 ( 14.090 6.286 -0.356) 15.433 5.906 ( 1.806 1.289 -1.144) 2.496 6.238 ( -1.483 -1.187 -5.040) 5.386 6.661 ( 0.081 -2.197 -2.257) 3.151 6.740 ( -0.145 3.308 -1.237) 3.534 7.462 ( -2.900 -4.145 12.952) 13.905 10.706 ( -11.088 -7.570 -0.409) 13.432 10.800 ( -8.988 -10.269 -4.655) 14.419 11.585 ( -7.143 -7.680 2.455) 10.772 13.376 ( 1.051 4.144 -0.256) 4.282 15.212 ( -3.175 1.407 -2.670) 4.380 15.748 ( 7.407 0.438 3.826) 8.348 18.922 ( 0.039 0.969 0.035) 0.971 19.160 ( 1.450 0.377 0.274) 1.523 38.908 ( 1.247 0.373 0.339) 1.345 61.717 ( -15.029 -11.748 2.231) 19.206 ======================= Grid point 503 (94/146) ======================= q-point: ( 0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 1.534 11.294 0.301) 11.402 2.963 ( 5.030 12.884 -5.385) 14.842 3.958 ( 2.240 -0.773 -0.017) 2.370 4.066 ( -1.919 9.573 -0.896) 9.804 5.694 ( 5.012 2.920 2.019) 6.142 5.934 ( 0.949 0.471 -0.598) 1.216 6.153 ( 9.884 3.231 1.427) 10.496 6.246 ( 1.872 0.072 -4.033) 4.447 6.611 ( -2.903 -3.090 -0.888) 4.332 6.756 ( -1.985 3.923 -0.152) 4.399 7.406 ( 1.669 -3.553 7.330) 8.315 10.489 ( -6.702 -4.165 0.779) 7.929 10.597 ( -5.508 -6.103 -4.313) 9.284 11.432 ( -2.338 -5.646 3.735) 7.162 13.425 ( -0.641 4.625 -0.709) 4.722 15.173 ( -2.225 0.108 1.012) 2.447 15.848 ( 4.958 -1.221 -0.710) 5.155 18.930 ( -0.214 0.952 0.019) 0.976 19.183 ( 1.027 -0.152 0.419) 1.120 38.927 ( 0.825 -0.160 0.783) 1.149 61.440 ( -7.323 -5.559 -0.028) 9.194 ======================= Grid point 504 (95/146) ======================= q-point: ( 0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( -4.801 9.628 -0.937) 10.799 3.103 ( -0.418 5.708 -8.885) 10.569 3.947 ( -0.399 -1.410 2.558) 2.948 4.103 ( -5.101 8.888 0.040) 10.248 5.746 ( -0.198 -0.175 3.095) 3.106 5.945 ( 0.059 -0.197 -0.419) 0.467 6.173 ( -5.191 -5.250 5.173) 9.015 6.331 ( 4.975 0.894 -4.818) 6.983 6.535 ( -2.581 -1.894 -0.084) 3.203 6.758 ( -2.125 3.596 -0.092) 4.178 7.450 ( 6.147 -1.748 3.078) 7.093 10.410 ( 0.119 0.044 1.124) 1.131 10.483 ( -2.376 -2.899 -2.155) 4.324 11.405 ( 4.014 -2.705 2.892) 5.639 13.441 ( -2.561 4.038 -0.803) 4.848 15.135 ( -2.142 -0.313 2.682) 3.446 15.905 ( 3.822 -2.088 -2.812) 5.184 18.933 ( -0.474 0.844 0.007) 0.968 19.192 ( 0.471 -0.592 0.408) 0.859 38.933 ( 0.282 -0.578 0.947) 1.145 61.351 ( 0.418 -0.540 -0.717) 0.991 ======================= Grid point 506 (96/146) ======================= q-point: (-0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -11.068 7.038 -1.144) 13.166 3.051 ( -7.705 -1.375 -6.899) 10.433 3.927 ( -1.761 -1.795 0.924) 2.679 4.075 ( -6.905 8.457 -1.933) 11.088 5.691 ( -4.807 -2.187 4.046) 6.653 5.928 ( -2.009 -1.474 0.043) 2.491 5.959 ( -10.521 -7.414 3.744) 13.404 6.377 ( -0.034 0.367 -8.520) 8.528 6.465 ( -2.211 -3.888 4.803) 6.563 6.753 ( -2.146 2.888 -0.013) 3.598 7.560 ( 7.028 -0.599 4.024) 8.121 10.469 ( 4.104 0.380 -1.295) 4.320 10.500 ( 6.586 3.841 0.929) 7.681 11.503 ( 8.412 -0.224 1.525) 8.552 13.418 ( -3.874 2.685 -0.504) 4.740 15.090 ( -3.187 0.233 3.137) 4.478 15.944 ( 3.588 -2.809 -3.218) 5.578 18.930 ( -0.700 0.660 0.007) 0.962 19.187 ( -0.162 -0.909 0.281) 0.965 38.926 ( -0.341 -0.811 0.832) 1.211 61.443 ( 8.620 3.596 -0.129) 9.341 ======================= Grid point 507 (97/146) ======================= q-point: (-0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -16.471 3.860 -0.575) 16.927 2.840 ( -12.387 -4.757 -0.583) 13.282 3.800 ( -10.083 -2.410 -0.015) 10.367 4.042 ( -6.068 3.598 -11.088) 13.142 5.530 ( -10.456 -4.182 4.291) 12.051 5.626 ( -16.473 -9.614 5.367) 19.814 5.893 ( -2.182 -0.879 -0.672) 2.447 6.369 ( -0.979 0.834 -9.262) 9.351 6.414 ( 1.496 -1.920 4.979) 5.543 6.742 ( -2.294 2.297 0.308) 3.260 7.649 ( 3.935 -1.634 7.286) 8.440 10.626 ( 12.525 3.490 -1.254) 13.063 10.718 ( 11.653 6.744 0.758) 13.485 11.668 ( 9.850 0.894 -0.186) 9.893 13.368 ( -3.915 1.117 -0.007) 4.071 15.025 ( -5.507 1.532 3.311) 6.605 15.971 ( 3.321 -4.024 -3.258) 6.151 18.922 ( -0.856 0.436 0.019) 0.961 19.169 ( -0.831 -1.098 0.006) 1.377 38.906 ( -0.974 -0.870 0.412) 1.369 61.722 ( 17.759 7.095 2.074) 19.236 ======================= Grid point 508 (98/146) ======================= q-point: (-0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -20.547 0.806 0.730) 20.576 2.552 ( -14.404 -5.855 7.207) 17.137 3.562 ( -13.901 -2.709 -0.897) 14.191 3.859 ( -15.751 -5.338 -19.872) 25.913 5.198 ( -22.030 -8.967 9.850) 25.744 5.283 ( -12.174 -3.862 0.656) 12.789 5.845 ( -2.369 -0.646 -0.740) 2.564 6.330 ( -3.001 -0.846 -6.359) 7.082 6.559 ( 13.296 4.906 1.181) 14.222 6.716 ( -2.842 1.533 0.619) 3.288 7.648 ( -1.396 -3.319 8.963) 9.659 10.954 ( 18.177 5.271 -0.659) 18.937 11.023 ( 16.168 8.410 2.140) 18.349 11.846 ( 9.560 1.165 -2.827) 10.037 13.315 ( -2.584 -0.158 0.343) 2.611 14.922 ( -9.460 2.918 3.846) 10.620 15.970 ( 2.197 -5.984 -4.098) 7.578 18.910 ( -0.917 0.219 0.035) 0.944 19.137 ( -1.526 -1.179 -0.482) 1.988 38.877 ( -1.339 -0.740 -0.261) 1.551 62.199 ( 28.056 9.913 6.668) 30.494 ======================= Grid point 509 (99/146) ======================= q-point: (-0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( -23.494 -1.631 2.280) 23.660 2.245 ( -14.205 -5.763 15.815) 22.025 3.272 ( -16.821 -6.333 -5.725) 18.863 3.403 ( -25.710 -7.430 -14.261) 30.325 4.672 ( -28.185 -9.165 10.930) 31.589 5.108 ( -6.227 0.697 -9.142) 11.083 5.804 ( -1.928 0.042 -0.645) 2.033 6.253 ( -5.067 -0.902 -7.823) 9.364 6.661 ( -3.674 -0.063 0.905) 3.784 6.955 ( 23.434 7.868 3.912) 25.027 7.531 ( -7.741 -4.138 7.725) 11.692 11.260 ( 12.326 4.906 -0.672) 13.283 11.490 ( 25.920 8.112 7.746) 28.243 12.025 ( 9.991 2.260 -7.506) 12.699 13.282 ( -0.524 -1.024 0.294) 1.187 14.739 ( -16.150 3.489 3.739) 16.941 15.925 ( 0.878 -8.089 -5.019) 9.560 18.896 ( -0.872 0.059 0.042) 0.875 19.093 ( -2.279 -1.154 -1.174) 2.811 38.850 ( -0.997 -0.388 -0.888) 1.390 62.886 ( 39.348 11.424 14.107) 43.334 ======================= Grid point 510 (100/146) ======================= q-point: (-0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -25.456 -3.998 3.496) 26.004 1.952 ( -15.012 -4.142 22.167) 27.090 2.710 ( -30.227 -10.484 -9.065) 33.253 3.075 ( -13.166 0.425 -1.673) 13.279 4.072 ( -31.493 -6.633 11.858) 34.299 5.059 ( -1.988 2.095 -21.984) 22.173 5.783 ( -1.162 1.026 -0.592) 1.659 6.139 ( -7.009 -0.815 -9.009) 11.444 6.585 ( -4.052 -1.569 0.876) 4.433 7.249 ( -13.052 -1.934 3.261) 13.592 7.550 ( 28.899 5.696 9.840) 31.056 11.486 ( 9.070 3.428 -0.174) 9.698 11.920 ( 14.020 0.257 8.373) 16.332 12.332 ( 22.817 8.557 -8.223) 25.719 13.275 ( 1.171 -1.667 -0.032) 2.038 14.407 ( -26.915 2.973 0.448) 27.082 15.863 ( 2.614 -8.615 -2.915) 9.462 18.882 ( -0.725 -0.010 0.034) 0.725 19.035 ( -3.163 -0.935 -1.848) 3.781 38.841 ( 0.318 0.054 -0.970) 1.022 63.771 ( 50.685 9.749 22.486) 56.299 ======================= Grid point 515 (101/146) ======================= q-point: ( 0.13 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 11.009 23.250 3.822) 26.007 2.172 ( 6.271 14.380 18.691) 24.402 3.148 ( 10.891 23.365 -14.114) 29.389 3.355 ( 9.329 16.660 -4.116) 19.532 4.577 ( 15.079 25.677 10.131) 31.454 5.163 ( 7.172 3.546 -12.906) 15.185 5.816 ( 1.561 0.777 -1.192) 2.113 6.252 ( 3.555 4.324 -8.637) 10.293 6.649 ( 1.294 4.943 1.844) 5.432 7.054 ( -11.056 -22.619 3.666) 25.442 7.480 ( 3.315 6.953 7.632) 10.843 11.322 ( -5.541 -11.437 -1.621) 12.811 11.573 ( -11.930 -21.090 8.140) 25.561 12.071 ( -5.315 -13.713 -8.573) 17.024 13.263 ( 0.265 1.291 0.263) 1.344 14.880 ( 17.916 12.019 -0.607) 21.583 15.716 ( -11.234 4.194 0.392) 11.998 18.897 ( 0.502 0.856 0.044) 0.993 19.077 ( 0.955 2.190 -1.121) 2.639 38.846 ( 0.452 0.713 -0.984) 1.297 63.003 ( -21.349 -36.831 15.450) 45.288 ======================= Grid point 516 (102/146) ======================= q-point: ( 0.20 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 8.011 15.917 6.990) 19.141 2.500 ( 9.009 23.418 8.064) 26.355 3.505 ( 10.780 11.253 -9.220) 18.107 3.709 ( 9.289 19.954 -8.394) 23.556 5.058 ( 14.214 18.355 5.911) 23.956 5.382 ( 12.452 6.400 -4.081) 14.583 5.852 ( 1.569 1.167 -1.384) 2.395 6.318 ( 0.108 0.285 -6.808) 6.815 6.715 ( -4.994 -7.603 -0.696) 9.123 6.720 ( 0.166 -0.270 0.959) 1.010 7.543 ( -0.537 0.368 10.882) 10.902 11.067 ( -9.012 -14.145 -3.362) 17.105 11.171 ( -11.362 -16.803 2.989) 20.503 11.847 ( -6.951 -10.744 -3.193) 13.189 13.310 ( 2.257 3.333 0.365) 4.042 15.224 ( 10.997 5.005 -6.015) 13.496 15.587 ( -6.793 3.637 7.093) 10.473 18.915 ( 0.421 1.144 0.053) 1.220 19.112 ( 1.088 1.258 -0.389) 1.708 38.867 ( 0.922 0.900 -0.544) 1.399 62.338 ( -19.355 -25.689 8.356) 33.232 ======================= Grid point 517 (103/146) ======================= q-point: ( 0.27 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 8.150 12.966 3.930) 15.811 2.875 ( 4.581 26.852 3.587) 27.475 3.749 ( 8.722 3.941 -5.442) 11.010 4.026 ( 5.161 17.599 -6.533) 19.469 5.411 ( 10.174 10.821 2.239) 15.021 5.693 ( 14.961 6.232 0.391) 16.212 5.891 ( 1.513 1.167 -1.075) 2.192 6.260 ( -3.071 -2.409 -3.723) 5.394 6.622 ( 1.682 -3.526 -5.665) 6.882 6.773 ( 0.296 4.211 1.017) 4.342 7.479 ( -4.024 -4.129 12.533) 13.796 10.778 ( -7.632 -12.586 -5.014) 15.550 10.850 ( -10.210 -11.185 0.821) 15.167 11.619 ( -7.246 -10.144 1.191) 12.523 13.397 ( 2.439 5.479 0.096) 5.999 15.307 ( -3.942 2.334 -6.753) 8.160 15.615 ( 6.424 0.213 7.717) 10.043 18.933 ( 0.146 1.427 0.053) 1.436 19.140 ( 1.191 0.381 0.101) 1.255 38.892 ( 1.035 0.437 0.022) 1.124 61.836 ( -14.623 -16.302 3.502) 22.178 ======================= Grid point 518 (104/146) ======================= q-point: ( 0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 6.424 10.619 0.249) 12.414 3.169 ( -1.620 26.121 0.554) 26.177 3.881 ( 5.385 -1.630 -1.626) 5.856 4.229 ( -1.051 16.510 -3.442) 16.898 5.632 ( 6.317 5.128 1.698) 8.312 5.921 ( 1.265 0.442 -0.355) 1.386 5.983 ( 12.710 2.680 0.282) 12.992 6.223 ( 0.252 -0.896 -2.252) 2.437 6.621 ( -0.266 -1.059 -3.516) 3.681 6.817 ( 0.073 3.842 -0.512) 3.876 7.359 ( -2.650 -6.024 9.713) 11.733 10.561 ( -7.003 -6.748 -1.962) 9.921 10.616 ( -5.221 -7.743 -2.120) 9.577 11.413 ( -4.564 -9.662 3.509) 11.247 13.488 ( 0.621 6.869 -0.326) 6.904 15.239 ( -4.768 1.209 -1.278) 5.082 15.723 ( 6.799 -2.728 1.448) 7.468 18.947 ( -0.255 1.614 0.046) 1.634 19.160 ( 1.161 -0.403 0.334) 1.274 38.909 ( 0.896 -0.239 0.435) 1.024 61.510 ( -8.864 -8.821 0.899) 12.537 ======================= Grid point 519 (105/146) ======================= q-point: ( 0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( 2.195 8.302 -2.534) 8.954 3.315 ( -8.138 19.268 -1.733) 20.988 3.923 ( 1.884 -1.155 2.020) 2.994 4.327 ( -5.913 15.630 -2.271) 16.864 5.733 ( 2.066 1.094 2.130) 3.162 5.937 ( 0.568 -0.124 -0.108) 0.591 6.158 ( 3.433 -3.462 4.599) 6.702 6.224 ( 4.530 -2.082 -3.950) 6.360 6.584 ( -3.499 0.520 -1.314) 3.774 6.843 ( -2.131 4.513 0.077) 4.991 7.312 ( 4.643 -5.634 3.412) 8.058 10.422 ( -2.802 -2.654 0.532) 3.896 10.499 ( -2.968 -3.262 -2.241) 4.946 11.298 ( 1.955 -7.814 3.559) 8.806 13.543 ( -2.339 6.818 -0.579) 7.232 15.180 ( -3.152 0.869 1.300) 3.518 15.792 ( 5.418 -4.307 -1.783) 7.147 18.955 ( -0.685 1.617 0.038) 1.756 19.171 ( 0.945 -0.981 0.391) 1.417 38.918 ( 0.642 -0.751 0.635) 1.175 61.353 ( -2.634 -3.219 -0.161) 4.162 ======================= Grid point 520 (106/146) ======================= q-point: (-0.53 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -4.552 4.561 -4.583) 7.908 3.279 ( -13.260 12.102 -0.092) 17.953 3.932 ( -0.602 0.244 1.960) 2.065 4.341 ( -9.631 14.278 -3.067) 17.494 5.734 ( -1.899 -0.873 2.809) 3.501 5.937 ( -0.333 -0.612 -0.040) 0.698 6.035 ( -6.970 -8.334 4.332) 11.696 6.316 ( 5.553 -2.709 -1.705) 6.409 6.511 ( -5.297 0.120 -1.566) 5.525 6.834 ( -3.181 3.453 0.283) 4.703 7.398 ( 9.270 -3.205 1.911) 9.993 10.422 ( 2.870 0.691 -0.056) 2.953 10.447 ( 0.553 -0.245 -0.285) 0.668 11.331 ( 8.576 -4.593 2.591) 10.067 13.539 ( -5.076 5.268 -0.462) 7.330 15.147 ( -2.397 1.862 2.115) 3.699 15.830 ( 4.700 -5.372 -2.733) 7.644 18.956 ( -1.045 1.400 0.035) 1.748 19.173 ( 0.534 -1.269 0.342) 1.419 38.917 ( 0.269 -0.947 0.654) 1.182 61.354 ( 4.228 0.703 -0.200) 4.291 ======================= Grid point 521 (107/146) ======================= q-point: (-0.47 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( -11.172 -1.456 -3.321) 11.746 3.124 ( -18.096 11.064 2.597) 21.369 3.888 ( -3.754 -2.469 -0.951) 4.593 4.278 ( -12.245 10.557 -6.671) 17.490 5.650 ( -6.630 -1.727 2.941) 7.456 5.782 ( -11.810 -8.410 4.879) 15.297 5.918 ( -1.505 -0.779 -0.360) 1.733 6.346 ( 2.064 -4.289 2.383) 5.322 6.431 ( -3.700 1.937 -6.414) 7.654 6.813 ( -2.701 2.691 0.373) 3.831 7.523 ( 7.861 -2.905 5.293) 9.912 10.483 ( 6.349 1.219 -1.907) 6.740 10.584 ( 10.092 4.068 0.808) 10.911 11.476 ( 11.502 -2.162 1.548) 11.805 13.479 ( -6.385 2.919 -0.057) 7.021 15.130 ( -3.176 4.129 1.975) 5.571 15.848 ( 4.321 -6.717 -2.297) 8.311 18.948 ( -1.261 1.013 0.039) 1.617 19.164 ( -0.056 -1.272 0.197) 1.288 38.908 ( -0.284 -0.867 0.481) 1.032 61.514 ( 12.167 3.209 0.805) 12.609 ======================= Grid point 522 (108/146) ======================= q-point: (-0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -14.848 -3.808 1.500) 15.402 2.866 ( -22.661 7.580 4.070) 24.240 3.746 ( -9.366 -3.353 -3.556) 10.565 4.107 ( -15.855 2.116 -12.896) 20.547 5.459 ( -14.697 -5.547 3.103) 16.012 5.474 ( -14.090 -1.621 6.337) 15.534 5.880 ( -2.130 -0.403 -0.790) 2.307 6.339 ( 1.539 -2.555 -0.327) 3.000 6.448 ( 3.052 4.003 -5.766) 7.654 6.789 ( -3.088 1.929 0.997) 3.775 7.592 ( 3.788 -3.638 8.709) 10.170 10.692 ( 15.335 3.109 -2.251) 15.808 10.839 ( 13.760 4.830 0.816) 14.606 11.663 ( 11.672 -1.038 -0.146) 11.719 13.390 ( -5.754 0.846 0.307) 5.824 15.109 ( -5.976 6.841 1.856) 9.271 15.841 ( 3.665 -8.711 -1.792) 9.619 18.933 ( -1.308 0.571 0.048) 1.428 19.146 ( -0.778 -1.069 -0.087) 1.325 38.890 ( -0.909 -0.613 0.068) 1.098 61.840 ( 21.465 4.373 3.403) 22.168 ======================= Grid point 523 (109/146) ======================= q-point: (-0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -18.305 -3.156 5.135) 19.272 2.511 ( -22.993 1.819 8.339) 24.527 3.507 ( -14.702 -2.826 -6.601) 16.362 3.763 ( -22.466 -3.678 -14.047) 26.750 5.065 ( -23.984 -3.845 8.318) 25.675 5.273 ( -10.737 2.833 -2.180) 11.316 5.841 ( -2.130 0.226 -1.044) 2.383 6.319 ( -2.451 -0.250 -6.481) 6.934 6.653 ( 15.077 4.221 0.098) 15.657 6.740 ( -3.175 0.275 1.272) 3.431 7.579 ( -1.532 -3.028 9.479) 10.068 11.038 ( 18.720 3.130 -2.245) 19.112 11.150 ( 18.774 3.935 3.364) 19.475 11.853 ( 11.229 -0.137 -3.306) 11.707 13.310 ( -3.667 -0.278 0.371) 3.696 15.045 ( -11.135 8.871 1.766) 14.346 15.796 ( 2.400 -10.932 -1.615) 11.308 18.915 ( -1.206 0.204 0.052) 1.224 19.116 ( -1.570 -0.739 -0.542) 1.818 38.866 ( -1.237 -0.269 -0.519) 1.368 62.340 ( 31.916 3.741 8.301) 33.189 ======================= Grid point 531 (110/146) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( 5.727 14.738 4.157) 16.349 2.976 ( 14.356 22.860 5.654) 27.580 3.689 ( 3.400 7.304 -7.064) 10.715 4.103 ( 7.964 18.890 -9.816) 22.729 5.387 ( 6.932 14.379 3.636) 16.371 5.525 ( 11.617 7.730 2.523) 14.181 5.880 ( 1.243 1.450 -0.963) 2.139 6.294 ( -3.466 -2.129 -1.883) 4.482 6.538 ( 2.664 -4.898 -6.557) 8.607 6.803 ( 1.146 3.232 1.731) 3.842 7.522 ( -4.803 -2.269 10.513) 11.778 10.749 ( -5.870 -15.178 -3.782) 16.707 10.890 ( -7.336 -12.923 0.917) 14.888 11.640 ( -7.265 -10.409 0.339) 12.698 13.400 ( 3.495 5.620 0.343) 6.626 15.269 ( 8.989 0.032 -2.339) 9.288 15.654 ( -8.371 2.777 2.789) 9.250 18.940 ( 0.750 1.301 0.066) 1.503 19.132 ( 0.252 0.768 -0.054) 0.810 38.884 ( 0.470 0.732 -0.093) 0.874 61.884 ( -11.493 -19.729 3.983) 23.178 ======================= Grid point 532 (111/146) ======================= q-point: ( 0.27 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 5.733 12.751 1.273) 14.039 3.419 ( 7.181 26.770 5.486) 28.255 3.770 ( 3.178 -1.377 -4.434) 5.626 4.392 ( 3.533 18.519 -6.893) 20.073 5.598 ( 4.813 7.973 2.002) 9.526 5.784 ( 11.809 2.509 1.987) 12.235 5.910 ( 1.080 0.666 -0.276) 1.298 6.224 ( -1.985 -1.507 -0.298) 2.510 6.582 ( 4.074 -0.081 -7.209) 8.281 6.840 ( 0.283 2.286 0.961) 2.496 7.384 ( -6.305 -5.238 9.461) 12.518 10.562 ( -2.505 -7.993 -4.499) 9.508 10.646 ( -7.290 -9.686 0.771) 12.147 11.406 ( -6.946 -11.317 2.878) 13.587 13.526 ( 3.212 7.211 0.096) 7.894 15.326 ( -1.875 -0.234 -3.922) 4.354 15.605 ( 1.757 -0.960 3.765) 4.265 18.965 ( 0.356 1.742 0.076) 1.780 19.141 ( 0.482 -0.279 0.221) 0.599 38.896 ( 0.461 -0.014 0.190) 0.498 61.559 ( -8.239 -11.542 1.544) 14.265 ======================= Grid point 533 (112/146) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 3.726 10.656 -1.099) 11.342 3.644 ( -7.564 14.182 -0.315) 16.077 3.864 ( 7.124 6.628 4.537) 10.736 4.581 ( -2.866 18.225 -5.682) 19.305 5.710 ( 2.211 2.799 1.521) 3.878 5.921 ( 1.591 -0.534 0.300) 1.705 5.985 ( 9.956 -2.361 1.447) 10.334 6.174 ( -1.116 -4.297 -0.025) 4.440 6.643 ( -0.198 3.379 -3.498) 4.868 6.880 ( 2.164 2.468 -0.481) 3.317 7.231 ( -3.409 -6.741 5.276) 9.215 10.446 ( -4.257 -5.212 -0.609) 6.757 10.512 ( -1.137 -1.858 -1.485) 2.636 11.201 ( -2.561 -11.581 3.783) 12.450 13.635 ( 0.438 7.388 -0.187) 7.403 15.264 ( -4.703 1.642 -0.745) 5.036 15.647 ( 5.362 -4.843 -0.200) 7.228 18.984 ( -0.359 2.074 0.081) 2.106 19.144 ( 0.785 -1.190 0.325) 1.462 38.900 ( 0.469 -0.614 0.301) 0.829 61.369 ( -4.065 -5.403 0.485) 6.778 ======================= Grid point 534 (113/146) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( -1.661 7.231 -3.370) 8.148 3.581 ( -7.664 4.815 1.060) 9.113 4.003 ( -3.417 10.711 5.819) 12.659 4.659 ( -8.402 16.972 -5.941) 19.848 5.741 ( 0.200 -0.201 1.617) 1.642 5.930 ( 0.382 -0.839 0.384) 0.999 6.027 ( -1.431 -8.501 3.840) 9.437 6.161 ( 6.980 -4.200 -1.162) 8.229 6.626 ( -5.351 3.498 -1.620) 6.595 6.918 ( -2.504 2.371 0.899) 3.563 7.199 ( 7.865 -5.194 0.273) 9.429 10.380 ( 1.060 -1.680 0.189) 1.996 10.481 ( -3.094 1.442 -0.347) 3.431 11.128 ( 6.608 -8.892 3.225) 11.538 13.675 ( -3.580 5.906 -0.258) 6.911 15.218 ( -3.243 3.179 0.734) 4.601 15.683 ( 5.327 -6.519 -2.057) 8.666 18.992 ( -1.139 1.972 0.082) 2.278 19.145 ( 0.964 -1.585 0.330) 1.884 38.901 ( 0.462 -0.835 0.328) 1.009 61.308 ( 0.828 -1.364 0.201) 1.608 ======================= Grid point 536 (114/146) ======================= q-point: (-0.53 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( -9.546 0.500 -3.135) 10.060 3.515 ( -10.076 10.631 3.432) 15.044 3.952 ( -8.027 0.981 2.656) 8.512 4.619 ( -13.307 11.897 -7.417) 19.330 5.720 ( -2.541 -0.143 1.895) 3.173 5.858 ( -6.115 -7.696 3.817) 10.545 5.929 ( -0.876 -0.832 0.580) 1.341 6.236 ( 5.629 -4.363 1.419) 7.262 6.549 ( -6.692 3.443 -4.578) 8.809 6.877 ( -2.623 0.685 0.391) 2.739 7.332 ( 10.282 -3.255 2.810) 11.145 10.437 ( 2.556 1.186 -1.695) 3.288 10.466 ( 4.137 1.440 1.033) 4.501 11.236 ( 12.410 -4.484 2.769) 13.483 13.630 ( -6.850 3.428 -0.048) 7.661 15.217 ( -1.806 5.033 0.624) 5.383 15.700 ( 4.604 -7.331 -1.723) 8.826 18.984 ( -1.613 1.340 0.081) 2.098 19.146 ( 0.730 -1.319 0.278) 1.533 38.900 ( 0.265 -0.694 0.319) 0.808 61.371 ( 6.779 0.780 0.450) 6.838 ======================= Grid point 537 (115/146) ======================= q-point: (-0.47 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( -13.500 -2.412 0.195) 13.715 3.357 ( -22.229 10.406 5.269) 25.103 3.814 ( -4.311 -4.970 -3.304) 7.362 4.430 ( -17.345 3.242 -9.127) 19.866 5.625 ( -9.139 -1.903 1.984) 9.543 5.674 ( -9.157 0.183 4.933) 10.403 5.906 ( -1.257 -0.301 -0.220) 1.311 6.265 ( 2.711 -3.208 2.112) 4.701 6.498 ( -3.019 4.292 -8.155) 9.697 6.847 ( -2.016 0.558 1.013) 2.325 7.454 ( 7.662 -3.798 7.335) 11.266 10.518 ( 7.487 2.243 -3.022) 8.380 10.645 ( 12.171 1.726 0.504) 12.303 11.431 ( 13.332 -2.053 2.122) 13.655 13.522 ( -7.900 1.241 0.231) 8.001 15.247 ( -1.919 6.865 -0.478) 7.144 15.693 ( 3.388 -8.089 0.081) 8.770 18.965 ( -1.683 0.559 0.076) 1.775 19.143 ( 0.069 -0.735 0.161) 0.755 38.895 ( -0.233 -0.347 0.208) 0.467 61.560 ( 14.150 1.243 1.505) 14.284 ======================= Grid point 548 (116/146) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 4.560 11.245 -0.807) 12.161 3.688 ( 5.061 -4.120 -0.346) 6.535 3.921 ( 5.876 20.333 6.867) 22.251 4.731 ( 6.477 14.778 -8.981) 18.467 5.728 ( 0.771 4.807 1.880) 5.219 5.792 ( 5.324 -0.856 2.357) 5.885 5.922 ( 0.640 0.678 0.876) 1.279 6.175 ( -3.945 -3.841 1.109) 5.617 6.626 ( 6.331 4.167 -5.579) 9.411 6.871 ( 0.122 1.304 0.424) 1.376 7.269 ( -7.352 -6.553 4.833) 10.970 10.456 ( -3.018 -5.739 -1.777) 6.723 10.496 ( 0.549 -1.977 0.151) 2.058 11.175 ( -7.993 -11.625 3.382) 14.508 13.666 ( 3.869 6.385 0.081) 7.467 15.311 ( 2.191 -0.883 -1.642) 2.877 15.580 ( -3.779 -1.527 0.404) 4.096 19.000 ( 0.994 1.713 0.110) 1.983 19.130 ( -0.506 -0.781 0.263) 0.967 38.892 ( -0.122 -0.246 0.167) 0.322 61.379 ( -3.858 -6.613 0.751) 7.693 ======================= Grid point 549 (117/146) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( 1.654 9.901 -1.633) 10.170 3.627 ( -1.784 -6.456 -1.341) 6.831 4.205 ( 0.690 16.898 12.060) 20.771 4.925 ( -1.927 15.373 -9.761) 18.312 5.745 ( -1.264 0.705 0.865) 1.686 5.850 ( 5.671 -7.117 1.180) 9.177 5.949 ( 1.697 0.220 1.805) 2.487 6.068 ( -1.569 -5.551 0.462) 5.787 6.740 ( -1.101 5.863 -1.612) 6.179 6.918 ( 4.554 1.495 -0.360) 4.807 7.094 ( -3.802 -7.068 1.227) 8.119 10.356 ( -1.302 -3.437 -0.200) 3.680 10.553 ( 0.300 5.742 0.360) 5.761 10.961 ( -1.053 -12.349 3.328) 12.833 13.761 ( 0.173 4.823 -0.013) 4.826 15.315 ( -2.860 3.691 -0.793) 4.736 15.537 ( 2.954 -6.084 -1.086) 6.850 19.028 ( -0.264 2.283 0.138) 2.302 19.114 ( 0.374 -1.827 0.275) 1.885 38.888 ( 0.129 -0.499 0.084) 0.522 61.292 ( -1.035 -2.441 0.577) 2.714 ======================= Grid point 550 (118/146) ======================= q-point: (-0.60 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( -8.185 2.583 -2.279) 8.880 3.598 ( 3.576 0.154 -0.200) 3.585 4.217 ( -13.190 6.887 11.507) 18.810 4.940 ( -11.047 8.751 -10.257) 17.430 5.740 ( 0.420 1.216 1.264) 1.803 5.832 ( 0.644 -7.142 1.687) 7.367 5.942 ( -1.466 -0.352 1.625) 2.217 6.083 ( 6.847 -2.815 0.648) 7.431 6.714 ( -7.004 4.836 -1.890) 8.719 6.917 ( -2.988 -2.113 0.217) 3.666 7.123 ( 10.194 -2.444 0.540) 10.496 10.356 ( 3.673 -0.618 -0.215) 3.731 10.539 ( -6.362 3.382 0.736) 7.243 10.971 ( 12.024 -5.780 3.036) 13.682 13.760 ( -4.365 2.320 0.010) 4.943 15.303 ( -2.947 4.656 -0.464) 5.529 15.549 ( 5.064 -5.984 -1.434) 7.969 19.028 ( -1.848 1.370 0.139) 2.305 19.114 ( 1.423 -1.252 0.268) 1.914 38.888 ( 0.357 -0.354 0.086) 0.510 61.293 ( 2.653 -0.336 0.572) 2.735 ======================= Grid point 564 (119/146) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.481 ( -3.532 -7.065 -1.421) 8.026 3.481 ( 3.532 7.065 -1.421) 8.026 4.386 ( -0.000 -0.000 15.227) 15.227 5.106 ( -0.000 -0.000 -12.459) 12.459 5.748 ( -0.570 -1.141 0.713) 1.461 5.748 ( 0.570 1.141 0.713) 1.461 5.980 ( -1.365 -2.729 1.507) 3.403 5.980 ( 1.365 2.729 1.507) 3.403 6.829 ( -0.000 -0.000 0.709) 0.709 6.963 ( -2.138 -4.275 -0.910) 4.866 6.963 ( 2.137 4.275 -0.910) 4.866 10.320 ( -0.000 -0.000 -0.244) 0.244 10.724 ( -4.934 -9.868 2.193) 11.249 10.724 ( 4.934 9.868 2.193) 11.249 13.811 ( -0.000 -0.000 0.061) 0.061 15.413 ( -2.721 -5.442 -1.126) 6.188 15.413 ( 2.721 5.442 -1.126) 6.188 19.073 ( -0.987 -1.975 0.208) 2.217 19.073 ( 0.987 1.975 0.208) 2.217 38.883 ( -0.000 -0.000 -0.019) 0.019 61.269 ( -0.000 -0.000 0.681) 0.681 ======================= Grid point 723 (120/146) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 0.000 0.000) 0.000 0.512 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 -0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 4.550 ( -0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.773 ( 0.000 -0.000 0.000) 0.000 6.444 ( 0.000 0.000 0.000) 0.000 6.444 ( 0.000 -0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 11.752 ( 0.000 0.000 0.000) 0.000 11.752 ( 0.000 -0.000 0.000) 0.000 13.079 ( -0.000 0.000 0.000) 0.000 13.325 ( 0.000 0.000 0.000) 0.000 13.325 ( 0.000 -0.000 0.000) 0.000 16.188 ( 0.000 0.000 0.000) 0.000 18.863 ( 0.000 -0.000 0.000) 0.000 18.863 ( 0.000 -0.000 0.000) 0.000 38.928 ( -0.000 0.000 0.000) 0.000 66.104 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 725 (121/146) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 18.841 10.878 3.222) 21.993 1.074 ( 35.468 20.477 -2.399) 41.025 2.538 ( -8.971 -5.179 1.300) 10.440 2.786 ( 3.709 2.142 -0.900) 4.377 3.321 ( 22.238 12.839 -0.009) 25.678 4.576 ( 2.359 1.362 -0.277) 2.738 5.773 ( 0.040 0.023 -0.868) 0.869 5.824 ( 4.285 2.474 0.519) 4.975 6.467 ( 1.870 1.080 1.073) 2.411 6.641 ( 15.496 8.947 -0.900) 17.916 8.833 ( -28.367 -16.378 -0.002) 32.755 11.716 ( -3.179 -1.835 -0.957) 3.793 11.919 ( 9.024 5.210 0.980) 10.466 13.152 ( -14.229 -8.215 -0.625) 16.442 13.316 ( -0.715 -0.413 0.718) 1.095 13.357 ( 22.846 13.190 -1.125) 26.405 16.064 ( -9.128 -5.270 0.917) 10.580 18.866 ( 0.248 0.143 -0.014) 0.286 18.898 ( 2.713 1.566 0.022) 3.132 38.898 ( -2.237 -1.291 -0.002) 2.583 65.690 ( -33.850 -19.543 0.001) 39.087 ======================= Grid point 727 (122/146) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 20.999 12.124 3.284) 24.469 1.905 ( 35.575 20.539 -3.494) 41.227 2.399 ( -3.007 -1.736 5.361) 6.387 2.915 ( 7.547 4.357 -1.464) 8.837 3.889 ( 26.562 15.335 0.085) 30.671 4.669 ( 5.960 3.441 -2.053) 7.182 5.777 ( 0.350 0.202 -1.386) 1.444 5.953 ( 6.523 3.766 -0.084) 7.532 6.524 ( 2.988 1.725 1.768) 3.877 7.055 ( 18.514 10.689 -1.181) 21.411 8.110 ( -32.197 -18.589 -0.270) 37.178 11.604 ( -6.654 -3.842 -1.447) 7.818 12.029 ( 0.731 0.422 2.849) 2.972 12.675 ( -25.938 -14.975 -4.525) 30.290 13.297 ( -0.790 -0.456 1.038) 1.382 14.010 ( 29.717 17.157 -3.731) 34.517 15.864 ( -6.777 -3.913 5.473) 9.550 18.874 ( 0.443 0.256 -0.020) 0.512 18.970 ( 3.300 1.905 0.112) 3.812 38.849 ( -1.658 -0.957 -0.013) 1.915 64.710 ( -47.951 -27.685 0.015) 55.369 ======================= Grid point 729 (123/146) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 19.220 11.097 2.658) 22.352 2.378 ( 2.506 1.447 0.109) 2.895 2.690 ( 30.883 17.830 6.010) 36.164 3.127 ( 10.762 6.214 -1.636) 12.534 4.504 ( 26.236 15.147 1.552) 30.334 4.857 ( 10.679 6.166 -6.281) 13.839 5.791 ( 0.964 0.557 -1.408) 1.795 6.103 ( 6.191 3.575 -1.000) 7.219 6.595 ( 3.021 1.744 1.931) 3.987 7.327 ( -12.911 -7.454 -2.152) 15.062 7.516 ( -1.516 -0.875 0.391) 1.794 11.411 ( -10.102 -5.832 -1.287) 11.736 11.935 ( -15.879 -9.168 10.806) 21.283 12.079 ( -17.024 -9.829 -13.964) 24.112 13.286 ( -0.088 -0.051 0.820) 0.826 14.589 ( 19.504 11.261 -8.308) 24.005 15.785 ( -0.199 -0.115 11.330) 11.333 18.885 ( 0.549 0.317 -0.012) 0.634 19.042 ( 2.947 1.702 0.272) 3.414 38.832 ( 0.276 0.159 -0.035) 0.321 63.621 ( -45.071 -26.022 0.067) 52.044 ======================= Grid point 731 (124/146) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 16.180 9.341 2.019) 18.791 2.477 ( 6.108 3.526 5.470) 8.925 3.325 ( 23.742 13.708 3.143) 27.595 3.395 ( 12.153 7.017 -1.549) 14.118 5.035 ( 18.558 10.715 5.497) 22.123 5.181 ( 18.098 10.449 -12.415) 24.307 5.821 ( 1.646 0.950 -1.045) 2.169 6.220 ( 3.507 2.025 -0.814) 4.131 6.656 ( 2.198 1.269 1.633) 3.018 6.838 ( -18.182 -10.497 -3.719) 21.321 7.683 ( 5.505 3.178 1.937) 6.645 11.148 ( -12.470 -7.199 -0.719) 14.416 11.364 ( -24.758 -14.294 -2.889) 28.734 11.904 ( -6.241 -3.603 -0.499) 7.223 13.295 ( 0.916 0.529 0.312) 1.103 14.905 ( 9.008 5.201 -9.774) 14.273 15.827 ( 3.004 1.734 12.596) 13.065 18.898 ( 0.553 0.320 0.003) 0.639 19.104 ( 2.401 1.386 0.370) 2.797 38.856 ( 1.566 0.904 -0.063) 1.809 62.694 ( -35.229 -20.340 0.139) 40.679 ======================= Grid point 733 (125/146) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 12.368 7.141 1.467) 14.357 2.644 ( 8.011 4.625 6.316) 11.201 3.666 ( 11.070 6.391 -1.263) 12.844 3.756 ( 13.491 7.789 1.071) 15.615 5.394 ( 13.677 7.896 2.254) 15.953 5.605 ( 17.062 9.851 -9.587) 21.910 5.864 ( 2.007 1.159 -0.571) 2.387 6.237 ( -1.791 -1.034 2.422) 3.185 6.595 ( -2.987 -1.725 -7.412) 8.176 6.694 ( 1.129 0.652 1.084) 1.695 7.724 ( -1.657 -0.957 4.849) 5.212 10.856 ( -12.516 -7.226 -0.168) 14.453 10.882 ( -16.806 -9.703 -5.274) 20.110 11.749 ( -7.067 -4.080 2.188) 8.448 13.325 ( 1.559 0.900 -0.102) 1.803 15.048 ( 4.245 2.451 -7.335) 8.822 15.887 ( 1.828 1.055 9.111) 9.352 18.910 ( 0.465 0.268 0.016) 0.537 19.152 ( 1.772 1.023 0.339) 2.074 38.896 ( 1.732 1.000 -0.082) 2.002 62.014 ( -24.147 -13.942 0.180) 27.884 ======================= Grid point 735 (126/146) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 7.837 4.525 0.913) 9.095 2.823 ( 7.042 4.066 5.014) 9.553 3.885 ( 7.695 4.443 -0.800) 8.921 3.949 ( 3.977 2.296 -0.807) 4.663 5.649 ( 8.142 4.701 0.938) 9.449 5.908 ( 1.698 0.980 -0.221) 1.973 5.951 ( 13.322 7.692 -7.839) 17.266 6.219 ( 1.277 0.737 3.176) 3.502 6.596 ( 0.629 0.363 -6.000) 6.043 6.711 ( 0.376 0.217 0.533) 0.687 7.635 ( -5.155 -2.976 6.142) 8.553 10.598 ( -8.211 -4.741 -5.173) 10.801 10.598 ( -9.462 -5.463 0.099) 10.926 11.593 ( -6.204 -3.582 2.766) 7.679 13.361 ( 1.437 0.830 -0.226) 1.675 15.122 ( 2.339 1.350 -4.242) 5.029 15.908 ( 0.152 0.088 4.993) 4.996 18.919 ( 0.307 0.177 0.019) 0.355 19.184 ( 1.082 0.625 0.220) 1.269 38.930 ( 1.185 0.684 -0.072) 1.371 61.580 ( -13.814 -7.975 0.153) 15.951 ======================= Grid point 737 (127/146) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 2.695 1.556 0.312) 3.127 2.943 ( 2.904 1.677 1.978) 3.893 3.984 ( 0.155 0.089 -0.685) 0.708 4.007 ( 2.752 1.589 -0.266) 3.189 5.764 ( 2.226 1.285 0.214) 2.579 5.936 ( 0.671 0.387 -0.048) 0.776 6.204 ( 7.169 4.139 -4.074) 9.226 6.277 ( 2.990 1.726 1.112) 3.627 6.567 ( -2.824 -1.630 -0.988) 3.407 6.715 ( 0.065 0.037 0.144) 0.162 7.535 ( -2.634 -1.521 2.846) 4.165 10.444 ( -3.554 -2.052 0.073) 4.105 10.485 ( -2.112 -1.220 -2.248) 3.317 11.486 ( -2.610 -1.507 1.301) 3.282 13.385 ( 0.580 0.335 -0.105) 0.678 15.158 ( 0.817 0.471 -1.387) 1.677 15.905 ( -0.190 -0.110 1.555) 1.570 18.924 ( 0.107 0.062 0.008) 0.124 19.201 ( 0.363 0.210 0.074) 0.426 38.948 ( 0.404 0.233 -0.029) 0.467 61.372 ( -4.466 -2.579 0.059) 5.157 ======================= Grid point 755 (128/146) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 12.962 22.451 0.000) 25.924 1.672 ( 20.464 35.445 0.000) 40.929 2.421 ( -2.777 -4.810 0.000) 5.554 2.878 ( 4.099 7.100 0.000) 8.198 3.724 ( 14.755 25.557 0.000) 29.510 4.635 ( 2.788 4.830 0.000) 5.577 5.775 ( 0.151 0.262 0.000) 0.303 5.913 ( 3.533 6.119 0.000) 7.065 6.510 ( 1.824 3.159 0.000) 3.648 6.936 ( 10.754 18.626 0.000) 21.507 8.309 ( -18.776 -32.521 0.000) 37.552 11.643 ( -3.200 -5.542 0.000) 6.399 12.018 ( 1.605 2.781 0.000) 3.211 12.832 ( -13.813 -23.924 -0.000) 27.626 13.282 ( -0.713 -1.234 0.000) 1.425 13.842 ( 17.987 31.155 0.000) 35.974 15.908 ( -4.946 -8.567 0.000) 9.892 18.871 ( 0.254 0.440 0.000) 0.508 18.949 ( 1.876 3.250 0.000) 3.753 38.860 ( -1.191 -2.063 0.000) 2.382 65.000 ( -26.704 -46.253 0.000) 53.409 ======================= Grid point 757 (129/146) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 14.190 21.487 1.662) 25.803 2.359 ( 7.926 10.900 -16.761) 21.507 2.408 ( 18.353 16.145 19.093) 31.017 3.063 ( 7.112 10.347 -0.808) 12.581 4.279 ( 20.586 22.841 0.390) 30.752 4.775 ( 6.634 7.319 -2.404) 10.166 5.785 ( 0.499 0.632 -0.787) 1.126 6.049 ( 5.035 5.617 -0.368) 7.552 6.583 ( 2.202 3.988 1.056) 4.676 7.292 ( 10.076 10.699 -0.712) 14.714 7.656 ( -20.655 -24.080 -0.231) 31.726 11.493 ( -6.865 -7.398 -0.777) 10.122 12.012 ( -2.742 -2.453 4.237) 5.611 12.260 ( -21.227 -25.832 -5.750) 33.926 13.269 ( 0.666 -1.305 0.532) 1.559 14.447 ( 17.350 23.860 -3.778) 29.742 15.780 ( -1.913 -3.908 5.260) 6.826 18.882 ( 0.384 0.619 -0.009) 0.728 19.016 ( 2.363 2.546 0.117) 3.476 38.833 ( -0.314 -0.414 -0.014) 0.520 63.998 ( -35.783 -41.260 0.024) 54.615 ======================= Grid point 759 (130/146) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 12.059 20.001 1.808) 23.425 2.441 ( 3.624 5.438 2.593) 7.031 3.054 ( 24.340 17.779 2.994) 30.290 3.320 ( 9.015 13.116 -0.886) 15.940 4.843 ( 19.535 18.108 3.645) 26.885 5.017 ( 12.234 9.796 -8.404) 17.783 5.807 ( 1.150 1.047 -0.912) 1.803 6.181 ( 4.229 3.980 -0.858) 5.870 6.656 ( 1.365 4.180 1.343) 4.598 7.020 ( -18.647 -18.370 -2.058) 26.256 7.605 ( 7.505 5.189 0.753) 9.155 11.262 ( -10.153 -9.310 -0.816) 13.800 11.602 ( -22.741 -21.132 -0.132) 31.044 11.943 ( -3.862 -5.874 -2.312) 7.400 13.281 ( 1.356 0.262 0.378) 1.432 14.857 ( 8.165 14.294 -8.094) 18.344 15.768 ( 3.181 -1.627 10.379) 10.976 18.896 ( 0.379 0.784 -0.004) 0.871 19.078 ( 2.282 1.764 0.260) 2.896 38.842 ( 1.014 0.776 -0.038) 1.278 63.034 ( -32.863 -31.404 0.083) 45.456 ======================= Grid point 761 (131/146) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 8.967 18.077 1.450) 20.231 2.592 ( 5.318 8.701 4.706) 11.231 3.537 ( 15.189 8.891 0.043) 17.600 3.637 ( 11.248 15.359 1.174) 19.073 5.252 ( 12.970 10.996 3.576) 17.376 5.407 ( 17.811 11.622 -10.003) 23.502 5.845 ( 1.735 1.390 -0.674) 2.323 6.253 ( 0.253 1.140 0.981) 1.525 6.632 ( -7.800 -9.069 -5.042) 12.981 6.712 ( -0.161 3.589 0.943) 3.715 7.710 ( 1.848 -0.788 3.079) 3.677 10.964 ( -11.871 -12.176 -1.473) 17.069 11.075 ( -17.410 -13.109 -2.678) 21.958 11.802 ( -5.302 -6.532 1.106) 8.485 13.319 ( 1.469 2.302 -0.017) 2.731 15.042 ( 2.047 7.655 -8.073) 11.313 15.826 ( 4.555 -1.863 10.002) 11.148 18.910 ( 0.251 0.907 0.008) 0.941 19.128 ( 1.987 1.035 0.310) 2.262 38.875 ( 1.649 0.978 -0.064) 1.919 62.270 ( -25.199 -21.376 0.143) 33.045 ======================= Grid point 763 (132/146) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 5.214 16.001 0.491) 16.836 2.775 ( 4.565 9.744 5.144) 11.927 3.807 ( 8.779 5.829 -1.152) 10.601 3.924 ( 5.497 10.794 0.869) 12.144 5.546 ( 10.152 7.071 1.536) 12.467 5.784 ( 14.668 7.916 -8.242) 18.594 5.890 ( 1.788 1.433 -0.361) 2.319 6.227 ( -1.477 0.408 3.675) 3.982 6.554 ( 2.364 -2.395 -7.277) 8.018 6.739 ( -0.893 3.469 0.469) 3.612 7.663 ( -3.055 -5.197 5.628) 8.247 10.659 ( -8.607 -10.085 -3.749) 13.778 10.735 ( -11.911 -6.923 -1.208) 13.829 11.639 ( -5.426 -6.989 2.446) 9.180 13.371 ( 0.733 3.954 -0.251) 4.029 15.117 ( 0.686 3.851 -5.395) 6.664 15.868 ( 2.932 -2.863 6.472) 7.660 18.922 ( 0.034 0.968 0.015) 0.968 19.166 ( 1.553 0.369 0.250) 1.615 38.911 ( 1.539 0.501 -0.073) 1.620 61.743 ( -16.527 -12.775 0.156) 20.889 ======================= Grid point 765 (133/146) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -0.872 15.064 -1.164) 15.134 2.923 ( 2.648 6.836 4.581) 8.645 3.948 ( 3.705 0.591 -0.938) 3.868 4.058 ( -0.739 9.992 0.060) 10.019 5.723 ( 4.770 2.718 0.521) 5.515 5.927 ( 1.075 0.850 -0.098) 1.374 6.078 ( 11.866 4.719 -6.301) 14.240 6.250 ( 1.940 1.857 3.023) 4.044 6.567 ( 0.563 -2.427 -3.857) 4.591 6.753 ( -1.536 3.585 -0.053) 3.901 7.540 ( -3.004 -6.632 5.055) 8.864 10.486 ( -3.916 -4.437 -1.688) 6.154 10.522 ( -5.874 -3.766 -1.959) 7.247 11.495 ( -3.010 -6.225 2.106) 7.228 13.415 ( -0.745 4.641 -0.210) 4.705 15.153 ( 0.513 1.572 -2.620) 3.098 15.875 ( 1.762 -3.250 2.998) 4.760 18.930 ( -0.229 0.950 0.012) 0.977 19.189 ( 1.010 -0.206 0.131) 1.039 38.935 ( 1.040 -0.155 -0.049) 1.053 61.440 ( -8.078 -5.868 0.101) 9.985 ======================= Grid point 767 (134/146) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -7.656 13.260 0.000) 15.312 2.984 ( -1.458 2.525 -0.000) 2.915 3.974 ( 0.561 -0.972 0.000) 1.122 4.104 ( -4.573 7.921 0.000) 9.147 5.775 ( 0.108 -0.187 0.000) 0.216 5.941 ( -0.025 0.043 0.000) 0.049 6.232 ( 0.748 -1.296 0.000) 1.496 6.281 ( 1.163 -2.014 -0.000) 2.326 6.541 ( 0.083 -0.144 0.000) 0.166 6.757 ( -2.182 3.779 0.000) 4.363 7.474 ( 2.598 -4.501 0.000) 5.197 10.423 ( 0.121 -0.209 0.000) 0.242 10.463 ( 0.510 -0.883 0.000) 1.020 11.435 ( 2.102 -3.641 -0.000) 4.205 13.432 ( -2.439 4.225 0.000) 4.879 15.166 ( -0.215 0.373 -0.000) 0.430 15.873 ( 1.784 -3.089 0.000) 3.567 18.933 ( -0.490 0.849 0.000) 0.980 19.196 ( 0.380 -0.659 -0.000) 0.761 38.944 ( 0.389 -0.674 0.000) 0.778 61.342 ( 0.236 -0.408 0.000) 0.472 ======================= Grid point 789 (135/146) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 12.752 22.087 0.000) 25.504 2.443 ( 3.620 6.271 0.000) 7.241 2.913 ( 14.679 25.424 0.000) 29.357 3.314 ( 8.470 14.671 0.000) 16.940 4.758 ( 14.111 24.442 -0.000) 28.223 4.960 ( 6.511 11.277 0.000) 13.021 5.802 ( 0.686 1.187 0.000) 1.371 6.163 ( 3.142 5.442 0.000) 6.284 6.670 ( 2.559 4.432 0.000) 5.117 7.092 ( -13.758 -23.829 0.000) 27.515 7.560 ( 4.545 7.873 0.000) 9.091 11.305 ( -6.737 -11.668 0.000) 13.473 11.701 ( -16.267 -28.175 0.000) 32.533 11.939 ( -3.076 -5.328 -0.000) 6.152 13.266 ( 0.675 1.169 0.000) 1.350 14.869 ( 9.960 17.251 0.000) 19.920 15.724 ( -0.874 -1.514 0.000) 1.748 18.897 ( 0.500 0.866 0.000) 1.000 19.066 ( 1.385 2.398 0.000) 2.769 38.837 ( 0.480 0.831 0.000) 0.959 63.166 ( -23.502 -40.707 0.000) 47.004 ======================= Grid point 791 (136/146) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 9.043 17.461 1.302) 19.706 2.633 ( 5.780 15.961 0.595) 16.985 3.367 ( 14.779 13.472 1.019) 20.024 3.637 ( 9.677 18.121 0.247) 20.544 5.188 ( 9.235 15.343 6.112) 18.922 5.246 ( 14.804 13.657 -8.825) 21.990 5.833 ( 1.273 1.582 -0.321) 2.056 6.253 ( 1.939 3.067 0.147) 3.631 6.674 ( -10.317 -14.988 -1.896) 18.294 6.748 ( 1.044 4.288 0.617) 4.456 7.668 ( 2.211 0.831 1.003) 2.567 11.021 ( -10.595 -15.426 -0.790) 18.731 11.199 ( -14.132 -17.500 -0.696) 22.504 11.811 ( -4.284 -7.509 0.198) 8.647 13.314 ( 2.167 3.176 -0.000) 3.845 15.108 ( 2.260 10.186 -4.624) 11.413 15.725 ( 3.072 -2.447 5.494) 6.754 18.916 ( 0.421 1.153 0.000) 1.228 19.109 ( 1.463 1.383 0.129) 2.018 38.862 ( 1.094 1.142 -0.024) 1.582 62.429 ( -21.422 -28.519 0.054) 35.668 ======================= Grid point 793 (137/146) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 7.080 11.259 2.584) 13.549 2.922 ( 2.420 24.724 -0.142) 24.843 3.682 ( 11.286 5.275 0.600) 12.472 3.970 ( 6.876 17.867 1.097) 19.176 5.462 ( 8.732 9.887 1.969) 13.337 5.619 ( 13.805 9.276 -6.605) 17.896 5.875 ( 1.660 1.643 -0.356) 2.363 6.267 ( -2.177 0.623 3.835) 4.453 6.487 ( 0.576 -5.219 -6.542) 8.389 6.794 ( -0.637 4.043 0.553) 4.130 7.649 ( -1.725 -5.255 3.317) 6.449 10.693 ( -8.735 -13.010 -2.569) 15.879 10.854 ( -11.304 -10.268 -0.450) 15.278 11.647 ( -5.021 -9.016 1.316) 10.404 13.396 ( 2.102 5.415 -0.213) 5.812 15.180 ( -1.944 5.769 -5.116) 7.952 15.762 ( 4.472 -4.264 5.990) 8.606 18.934 ( 0.143 1.433 0.005) 1.440 19.143 ( 1.402 0.396 0.172) 1.467 38.892 ( 1.253 0.594 -0.045) 1.388 61.876 ( -16.037 -17.782 0.098) 23.946 ======================= Grid point 795 (138/146) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 4.911 9.095 2.690) 10.680 3.165 ( -3.531 24.839 -1.140) 25.114 3.869 ( 6.729 1.360 0.554) 6.887 4.200 ( 0.277 15.991 0.904) 16.019 5.664 ( 5.861 4.732 1.008) 7.600 5.905 ( 9.370 3.124 -4.722) 10.948 5.921 ( 4.369 2.327 -1.691) 5.231 6.251 ( -0.256 1.165 4.676) 4.826 6.509 ( 3.612 -1.336 -6.823) 7.835 6.815 ( -1.056 3.793 0.145) 3.940 7.521 ( -4.075 -8.853 5.069) 10.985 10.496 ( -3.520 -5.824 -2.914) 7.403 10.598 ( -8.219 -6.762 -0.517) 10.656 11.473 ( -3.862 -9.759 1.884) 10.663 13.481 ( 0.363 6.943 -0.277) 6.958 15.186 ( -1.901 2.988 -3.224) 4.789 15.783 ( 3.630 -5.367 3.712) 7.468 18.948 ( -0.265 1.621 0.007) 1.642 19.165 ( 1.227 -0.451 0.130) 1.314 38.914 ( 1.097 -0.243 -0.045) 1.125 61.521 ( -9.690 -9.314 0.094) 13.441 ======================= Grid point 797 (139/146) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 0.266 6.643 1.319) 6.778 3.285 ( -8.788 20.952 -0.922) 22.739 3.950 ( 1.735 0.825 0.356) 1.954 4.305 ( -5.219 14.070 0.296) 15.010 5.758 ( 2.091 0.808 0.240) 2.255 5.939 ( 0.478 0.251 0.003) 0.540 6.129 ( 9.721 0.529 -4.427) 10.695 6.244 ( -0.410 -3.799 3.559) 5.222 6.549 ( 0.433 1.629 -2.718) 3.198 6.839 ( -1.415 4.872 -0.293) 5.081 7.378 ( -0.320 -9.353 2.957) 9.814 10.424 ( -1.367 -2.164 -0.313) 2.579 10.462 ( -2.017 -1.649 -1.325) 2.923 11.347 ( 0.727 -8.594 0.992) 8.682 13.535 ( -2.369 7.031 -0.121) 7.420 15.183 ( -1.030 1.583 -1.078) 2.175 15.786 ( 3.176 -5.600 1.212) 6.551 18.956 ( -0.701 1.631 0.003) 1.775 19.176 ( 0.922 -1.046 0.046) 1.395 38.924 ( 0.808 -0.883 -0.019) 1.197 61.351 ( -3.047 -3.143 0.038) 4.377 ======================= Grid point 821 (140/146) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 6.693 11.593 0.000) 13.386 3.054 ( 13.298 23.032 0.000) 26.595 3.588 ( 5.101 8.835 0.000) 10.202 4.005 ( 10.428 18.062 0.000) 20.857 5.445 ( 6.598 11.428 -0.000) 13.196 5.531 ( 7.733 13.394 0.000) 15.466 5.869 ( 1.109 1.921 0.000) 2.218 6.294 ( 0.447 0.774 -0.000) 0.894 6.451 ( -3.652 -6.325 0.000) 7.303 6.823 ( 1.592 2.757 0.000) 3.183 7.634 ( -2.403 -4.162 0.000) 4.806 10.703 ( -8.277 -14.337 0.000) 16.555 10.903 ( -7.782 -13.479 0.000) 15.565 11.644 ( -5.386 -9.329 0.000) 10.772 13.404 ( 3.280 5.681 0.000) 6.560 15.244 ( 1.995 3.455 0.000) 3.990 15.684 ( -0.784 -1.359 0.000) 1.569 18.941 ( 0.755 1.307 0.000) 1.510 19.132 ( 0.499 0.864 0.000) 0.997 38.883 ( 0.551 0.954 0.000) 1.102 61.927 ( -12.472 -21.603 0.000) 24.945 ======================= Grid point 823 (141/146) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 5.777 10.637 1.231) 12.167 3.456 ( 1.686 27.065 -3.010) 27.284 3.742 ( 8.940 1.275 2.625) 9.404 4.324 ( 5.626 17.062 0.737) 17.980 5.637 ( 4.175 7.514 1.138) 8.671 5.761 ( 8.846 4.769 -3.461) 10.629 5.906 ( 1.282 1.420 -0.130) 1.918 6.273 ( -1.901 -1.311 3.598) 4.275 6.439 ( 3.714 1.605 -4.825) 6.297 6.856 ( -0.167 2.048 0.262) 2.072 7.509 ( -4.555 -8.524 2.086) 9.887 10.497 ( -3.610 -6.235 -1.300) 7.321 10.654 ( -7.422 -9.678 -0.108) 12.197 11.446 ( -5.457 -11.153 0.743) 12.439 13.526 ( 2.889 7.307 -0.140) 7.859 15.263 ( -2.419 2.622 -2.067) 4.123 15.670 ( 2.295 -4.690 2.308) 5.709 18.966 ( 0.351 1.757 -0.000) 1.792 19.144 ( 0.611 -0.286 0.056) 0.677 38.898 ( 0.544 0.028 -0.018) 0.545 61.576 ( -8.838 -12.283 0.038) 15.132 ======================= Grid point 825 (142/146) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.099 ( 2.669 9.544 1.512) 10.025 3.593 ( -5.478 11.538 -3.831) 13.335 3.958 ( 4.689 13.380 2.861) 14.463 4.523 ( -1.508 15.683 0.925) 15.783 5.733 ( 1.832 2.176 0.466) 2.882 5.919 ( 3.836 -0.675 -1.082) 4.042 5.962 ( 7.152 0.690 -2.742) 7.690 6.212 ( -1.416 -5.585 3.046) 6.517 6.553 ( 3.370 6.033 -4.190) 8.082 6.879 ( 1.008 2.581 0.156) 2.775 7.324 ( -5.046 -10.570 3.237) 12.152 10.428 ( -1.803 -2.503 -0.659) 3.155 10.488 ( -2.852 -2.386 -1.039) 3.861 11.254 ( -2.475 -12.095 1.046) 12.390 13.631 ( 0.247 7.578 -0.147) 7.583 15.239 ( -2.846 2.625 -1.449) 4.134 15.663 ( 3.412 -6.558 1.608) 7.565 18.985 ( -0.370 2.098 -0.000) 2.130 19.148 ( 0.821 -1.242 0.045) 1.490 38.903 ( 0.570 -0.720 -0.017) 0.919 61.375 ( -4.421 -5.465 0.035) 7.029 ======================= Grid point 827 (143/146) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( -3.871 6.706 0.000) 7.743 3.590 ( -3.643 6.310 -0.000) 7.286 4.075 ( -8.047 13.937 -0.000) 16.093 4.586 ( -7.712 13.358 0.000) 15.425 5.758 ( 0.395 -0.684 -0.000) 0.789 5.936 ( 0.384 -0.665 -0.000) 0.768 6.090 ( 4.383 -7.592 0.000) 8.766 6.122 ( 2.195 -3.802 0.000) 4.390 6.619 ( -2.618 4.534 0.000) 5.236 6.928 ( -1.776 3.076 0.000) 3.552 7.195 ( 4.535 -7.855 0.000) 9.070 10.382 ( 1.138 -1.971 0.000) 2.276 10.479 ( -1.740 3.014 0.000) 3.480 11.163 ( 5.481 -9.493 0.000) 10.961 13.672 ( -3.551 6.151 0.000) 7.103 15.227 ( -1.782 3.087 0.000) 3.565 15.659 ( 3.988 -6.907 0.000) 7.975 18.993 ( -1.156 2.003 0.000) 2.312 19.149 ( 0.945 -1.636 0.000) 1.890 38.904 ( 0.580 -1.005 0.000) 1.160 61.311 ( 0.649 -1.124 0.000) 1.297 ======================= Grid point 855 (144/146) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 5.609 9.716 0.000) 11.218 3.683 ( -1.644 -2.848 0.000) 3.288 4.010 ( 13.516 23.410 -0.000) 27.031 4.621 ( 7.102 12.302 0.000) 14.205 5.751 ( 1.890 3.274 0.000) 3.781 5.814 ( 0.880 1.525 0.000) 1.761 5.934 ( 0.852 1.476 -0.000) 1.704 6.194 ( -3.339 -5.784 -0.000) 6.679 6.555 ( 4.907 8.499 0.000) 9.814 6.878 ( 0.355 0.615 0.000) 0.710 7.321 ( -5.890 -10.203 0.000) 11.781 10.432 ( -1.600 -2.771 0.000) 3.199 10.502 ( -1.682 -2.913 0.000) 3.364 11.212 ( -6.943 -12.025 0.000) 13.885 13.667 ( 3.700 6.409 0.000) 7.400 15.293 ( 0.430 0.745 0.000) 0.860 15.584 ( -2.157 -3.735 0.000) 4.313 19.001 ( 1.001 1.734 0.000) 2.002 19.133 ( -0.455 -0.788 0.000) 0.910 38.894 ( -0.166 -0.287 0.000) 0.332 61.387 ( -3.948 -6.838 0.000) 7.896 ======================= Grid point 857 (145/146) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( 1.079 9.371 0.472) 9.445 3.604 ( -1.214 -5.177 -0.789) 5.375 4.372 ( 0.020 21.390 0.270) 21.392 4.791 ( -0.918 10.460 0.464) 10.511 5.754 ( -1.528 0.120 -0.076) 1.534 5.856 ( 5.441 -6.049 -0.577) 8.157 5.969 ( 1.995 0.628 -0.428) 2.135 6.078 ( -2.043 -6.134 0.765) 6.510 6.708 ( 0.648 8.545 -1.147) 8.646 6.918 ( 4.384 1.383 0.178) 4.601 7.117 ( -5.223 -10.002 0.933) 11.322 10.354 ( -1.115 -3.420 0.007) 3.597 10.553 ( 0.515 7.389 -0.432) 7.420 11.001 ( -1.184 -13.124 0.321) 13.182 13.760 ( 0.104 4.944 -0.025) 4.945 15.302 ( -2.004 3.969 -0.364) 4.461 15.529 ( 2.086 -6.797 0.386) 7.121 19.030 ( -0.272 2.321 -0.002) 2.337 19.117 ( 0.388 -1.872 0.007) 1.911 38.889 ( 0.155 -0.601 -0.003) 0.621 61.299 ( -1.122 -2.355 0.005) 2.609 ======================= Grid point 887 (146/146) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( -3.683 -7.367 0.000) 8.236 3.465 ( 3.683 7.367 0.000) 8.236 4.621 ( -0.000 -0.000 -0.000) 0.000 4.902 ( -0.000 -0.000 0.000) 0.000 5.756 ( -0.594 -1.188 0.000) 1.328 5.756 ( 0.594 1.188 0.000) 1.328 5.997 ( -1.077 -2.153 0.000) 2.408 5.997 ( 1.077 2.153 0.000) 2.407 6.837 ( -0.000 -0.000 0.000) 0.000 6.953 ( -2.002 -4.003 0.000) 4.476 6.953 ( 2.002 4.003 0.000) 4.476 10.318 ( -0.000 -0.000 0.000) 0.000 10.749 ( -5.268 -10.537 0.000) 11.780 10.749 ( 5.268 10.537 0.000) 11.780 13.812 ( -0.000 -0.000 0.000) 0.000 15.401 ( -2.630 -5.260 0.000) 5.881 15.401 ( 2.630 5.260 0.000) 5.881 19.076 ( -1.005 -2.010 0.000) 2.247 19.076 ( 1.005 2.010 0.000) 2.247 38.883 ( -0.000 -0.000 0.000) 0.000 61.276 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28350 10.0 713.913 713.913 100.470 -0.000 0.000 -0.000 3/28350 20.0 545.990 545.990 158.522 -0.000 0.000 -0.000 3/28350 30.0 359.472 359.472 129.314 -0.000 0.000 -0.000 3/28350 40.0 223.339 223.339 85.995 -0.000 0.000 -0.000 3/28350 50.0 144.919 144.919 57.225 -0.000 0.000 -0.000 3/28350 60.0 102.302 102.302 40.901 -0.000 0.000 -0.000 3/28350 70.0 77.699 77.699 31.317 -0.000 0.000 -0.000 3/28350 80.0 62.244 62.244 25.242 -0.000 0.000 -0.000 3/28350 90.0 51.791 51.791 21.107 -0.000 0.000 -0.000 3/28350 100.0 44.317 44.317 18.125 -0.000 0.000 -0.000 3/28350 110.0 38.799 38.799 15.881 -0.000 0.000 -0.000 3/28350 120.0 34.766 34.766 14.138 -0.000 0.000 -0.000 3/28350 130.0 32.130 32.130 12.755 -0.000 0.000 -0.000 3/28350 140.0 31.124 31.124 11.647 -0.000 0.000 -0.000 3/28350 150.0 32.269 32.269 10.766 -0.000 0.000 -0.000 3/28350 160.0 36.326 36.326 10.087 0.000 0.000 -0.000 3/28350 170.0 44.234 44.234 9.599 0.000 0.000 -0.000 3/28350 180.0 57.032 57.032 9.302 0.000 0.000 -0.000 3/28350 190.0 75.776 75.776 9.201 0.000 0.000 -0.000 3/28350 200.0 101.465 101.465 9.305 0.000 0.000 -0.000 3/28350 210.0 134.977 134.977 9.622 0.000 0.000 -0.000 3/28350 220.0 177.026 177.026 10.160 0.000 0.000 -0.000 3/28350 230.0 228.131 228.131 10.924 0.000 0.000 -0.000 3/28350 240.0 288.609 288.609 11.914 0.000 0.000 -0.000 3/28350 250.0 358.579 358.579 13.130 0.000 0.000 -0.000 3/28350 260.0 437.971 437.971 14.566 0.000 0.000 -0.000 3/28350 270.0 526.551 526.551 16.215 0.000 0.000 -0.000 3/28350 280.0 623.942 623.942 18.066 0.000 0.000 -0.000 3/28350 290.0 729.654 729.654 20.108 0.000 0.000 -0.000 3/28350 300.0 843.108 843.108 22.325 0.000 0.000 -0.000 3/28350 310.0 963.659 963.659 24.704 0.000 0.000 -0.000 3/28350 320.0 1090.624 1090.624 27.229 0.000 0.000 -0.000 3/28350 330.0 1223.293 1223.293 29.883 0.000 0.000 -0.000 3/28350 340.0 1360.956 1360.956 32.651 0.000 0.000 -0.000 3/28350 350.0 1502.907 1502.907 35.517 0.000 0.000 -0.000 3/28350 360.0 1648.461 1648.461 38.465 0.000 0.000 -0.000 3/28350 370.0 1796.961 1796.961 41.483 0.000 0.000 -0.000 3/28350 380.0 1947.784 1947.784 44.555 0.000 0.000 -0.000 3/28350 390.0 2100.344 2100.344 47.669 0.000 0.000 -0.000 3/28350 400.0 2254.098 2254.098 50.814 0.000 0.000 -0.000 3/28350 410.0 2408.545 2408.545 53.977 0.000 0.000 -0.000 3/28350 420.0 2563.226 2563.226 57.150 0.000 0.000 -0.000 3/28350 430.0 2717.724 2717.724 60.323 0.000 0.000 -0.000 3/28350 440.0 2871.666 2871.666 63.488 0.000 0.000 -0.000 3/28350 450.0 3024.715 3024.715 66.638 0.000 0.000 -0.000 3/28350 460.0 3176.573 3176.573 69.766 0.000 0.000 -0.000 3/28350 470.0 3326.978 3326.978 72.867 0.000 0.000 -0.000 3/28350 480.0 3475.701 3475.701 75.934 0.000 0.000 -0.000 3/28350 490.0 3622.541 3622.541 78.965 0.000 0.000 -0.000 3/28350 500.0 3767.330 3767.330 81.956 0.000 0.000 -0.000 3/28350 510.0 3909.921 3909.921 84.902 0.000 0.000 -0.000 3/28350 520.0 4050.193 4050.193 87.802 0.000 0.000 -0.000 3/28350 530.0 4188.047 4188.047 90.652 0.000 0.000 -0.000 3/28350 540.0 4323.402 4323.402 93.453 0.000 0.000 -0.000 3/28350 550.0 4456.195 4456.195 96.201 0.000 0.000 -0.000 3/28350 560.0 4586.379 4586.379 98.896 0.000 0.000 -0.000 3/28350 570.0 4713.919 4713.919 101.537 0.000 0.000 -0.000 3/28350 580.0 4838.795 4838.795 104.123 0.000 0.000 -0.000 3/28350 590.0 4960.997 4960.997 106.655 0.000 0.000 -0.000 3/28350 600.0 5080.523 5080.523 109.131 0.000 0.000 -0.000 3/28350 610.0 5197.382 5197.382 111.553 0.000 0.000 -0.000 3/28350 620.0 5311.588 5311.588 113.921 0.000 0.000 -0.000 3/28350 630.0 5423.164 5423.164 116.234 0.000 0.000 -0.000 3/28350 640.0 5532.137 5532.137 118.493 0.000 0.000 -0.000 3/28350 650.0 5638.538 5638.538 120.700 0.000 0.000 -0.000 3/28350 660.0 5742.403 5742.403 122.854 0.000 0.000 -0.000 3/28350 670.0 5843.772 5843.772 124.957 0.000 0.000 -0.000 3/28350 680.0 5942.686 5942.686 127.008 0.000 0.000 -0.000 3/28350 690.0 6039.191 6039.191 129.010 0.000 0.000 -0.000 3/28350 700.0 6133.332 6133.332 130.963 0.000 0.000 -0.000 3/28350 710.0 6225.157 6225.157 132.869 0.000 0.000 -0.000 3/28350 720.0 6314.715 6314.715 134.727 0.000 0.000 -0.000 3/28350 730.0 6402.055 6402.055 136.539 0.000 0.000 -0.000 3/28350 740.0 6487.228 6487.228 138.307 0.000 0.000 -0.000 3/28350 750.0 6570.284 6570.284 140.030 0.000 0.000 -0.000 3/28350 760.0 6651.274 6651.274 141.711 0.000 0.000 -0.000 3/28350 770.0 6730.247 6730.247 143.349 0.000 0.000 -0.000 3/28350 780.0 6807.253 6807.253 144.948 0.000 0.000 -0.000 3/28350 790.0 6882.343 6882.343 146.506 0.000 0.000 -0.000 3/28350 800.0 6955.566 6955.566 148.025 0.000 0.000 -0.000 3/28350 810.0 7026.970 7026.970 149.507 0.000 0.000 -0.000 3/28350 820.0 7096.602 7096.602 150.952 0.000 0.000 -0.000 3/28350 830.0 7164.510 7164.510 152.361 0.000 0.000 -0.000 3/28350 840.0 7230.740 7230.740 153.735 0.000 0.000 -0.000 3/28350 850.0 7295.336 7295.336 155.076 0.000 0.000 -0.000 3/28350 860.0 7358.345 7358.345 156.383 0.000 0.000 -0.000 3/28350 870.0 7419.808 7419.808 157.658 0.000 0.000 -0.000 3/28350 880.0 7479.769 7479.769 158.903 0.000 0.000 -0.000 3/28350 890.0 7538.268 7538.268 160.116 0.000 0.000 -0.000 3/28350 900.0 7595.346 7595.346 161.300 0.000 0.000 -0.000 3/28350 910.0 7651.042 7651.042 162.456 0.000 0.000 -0.000 3/28350 920.0 7705.396 7705.396 163.583 0.000 0.000 -0.000 3/28350 930.0 7758.444 7758.444 164.684 0.000 0.000 -0.000 3/28350 940.0 7810.223 7810.223 165.758 0.000 0.000 -0.000 3/28350 950.0 7860.767 7860.767 166.806 0.000 0.000 -0.000 3/28350 960.0 7910.113 7910.113 167.829 0.000 0.000 -0.000 3/28350 970.0 7958.292 7958.292 168.828 0.000 0.000 -0.000 3/28350 980.0 8005.339 8005.339 169.804 0.000 0.000 -0.000 3/28350 990.0 8051.283 8051.283 170.757 0.000 0.000 -0.000 3/28350 1000.0 8096.157 8096.157 171.687 0.000 0.000 -0.000 3/28350 Thermal conductivity related properties were written into "kappa-m15156.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:22:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|