----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:50:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.986659826479925 0.000000000000000 0.000000000000000 b -1.493329913239963 2.586523282194038 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 2 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 3 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 4 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 *5 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 *7 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 8 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.986659826479925 0.000000000000000 0.000000000000000 b -1.493329913239963 2.586523282194038 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 > 4 *5 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 5 6 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 6 *7 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 7 8 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.946639305919700 0.000000000000000 0.000000000000000 b -5.973319652959852 10.346093128776152 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): *1 O 0.16666666666667 0.08333333333333 0.58153492067213 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58153492067213 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58153492067213 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58153492067213 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58153492067213 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58153492067213 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58153492067213 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58153492067213 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58153492067213 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58153492067213 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58153492067213 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58153492067213 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58153492067213 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58153492067213 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58153492067213 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08153492067213 15.999 > 2 18 O 0.33333333333333 0.16666666666667 0.08153492067213 15.999 > 2 19 O 0.58333333333333 0.16666666666667 0.08153492067213 15.999 > 2 20 O 0.83333333333333 0.16666666666667 0.08153492067213 15.999 > 2 21 O 0.08333333333333 0.41666666666667 0.08153492067213 15.999 > 2 22 O 0.33333333333333 0.41666666666667 0.08153492067213 15.999 > 2 23 O 0.58333333333333 0.41666666666667 0.08153492067213 15.999 > 2 24 O 0.83333333333333 0.41666666666667 0.08153492067213 15.999 > 2 25 O 0.08333333333333 0.66666666666667 0.08153492067213 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 > 2 27 O 0.58333333333333 0.66666666666667 0.08153492067213 15.999 > 2 28 O 0.83333333333333 0.66666666666667 0.08153492067213 15.999 > 2 29 O 0.08333333333333 0.91666666666667 0.08153492067213 15.999 > 2 30 O 0.33333333333333 0.91666666666667 0.08153492067213 15.999 > 2 31 O 0.58333333333333 0.91666666666667 0.08153492067213 15.999 > 2 32 O 0.83333333333333 0.91666666666667 0.08153492067213 15.999 > 2 33 O 0.16666666666667 0.08333333333333 0.91846507932787 15.999 > 3 34 O 0.41666666666667 0.08333333333333 0.91846507932787 15.999 > 3 35 O 0.66666666666667 0.08333333333333 0.91846507932787 15.999 > 3 36 O 0.91666666666667 0.08333333333333 0.91846507932787 15.999 > 3 37 O 0.16666666666667 0.33333333333333 0.91846507932787 15.999 > 3 38 O 0.41666666666667 0.33333333333333 0.91846507932787 15.999 > 3 39 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 > 3 40 O 0.91666666666667 0.33333333333333 0.91846507932787 15.999 > 3 41 O 0.16666666666667 0.58333333333333 0.91846507932787 15.999 > 3 42 O 0.41666666666667 0.58333333333333 0.91846507932787 15.999 > 3 43 O 0.66666666666667 0.58333333333333 0.91846507932787 15.999 > 3 44 O 0.91666666666667 0.58333333333333 0.91846507932787 15.999 > 3 45 O 0.16666666666667 0.83333333333333 0.91846507932787 15.999 > 3 46 O 0.41666666666667 0.83333333333333 0.91846507932787 15.999 > 3 47 O 0.66666666666667 0.83333333333333 0.91846507932787 15.999 > 3 48 O 0.91666666666667 0.83333333333333 0.91846507932787 15.999 > 3 49 O 0.08333333333333 0.16666666666667 0.41846507932787 15.999 > 4 50 O 0.33333333333333 0.16666666666667 0.41846507932787 15.999 > 4 51 O 0.58333333333333 0.16666666666667 0.41846507932787 15.999 > 4 52 O 0.83333333333333 0.16666666666667 0.41846507932787 15.999 > 4 53 O 0.08333333333333 0.41666666666667 0.41846507932787 15.999 > 4 54 O 0.33333333333333 0.41666666666667 0.41846507932787 15.999 > 4 55 O 0.58333333333333 0.41666666666667 0.41846507932787 15.999 > 4 56 O 0.83333333333333 0.41666666666667 0.41846507932787 15.999 > 4 57 O 0.08333333333333 0.66666666666667 0.41846507932787 15.999 > 4 58 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 > 4 59 O 0.58333333333333 0.66666666666667 0.41846507932787 15.999 > 4 60 O 0.83333333333333 0.66666666666667 0.41846507932787 15.999 > 4 61 O 0.08333333333333 0.91666666666667 0.41846507932787 15.999 > 4 62 O 0.33333333333333 0.91666666666667 0.41846507932787 15.999 > 4 63 O 0.58333333333333 0.91666666666667 0.41846507932787 15.999 > 4 64 O 0.83333333333333 0.91666666666667 0.41846507932787 15.999 > 4 *65 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 5 66 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 5 67 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 5 68 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 5 69 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 5 70 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 5 71 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 5 72 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 5 73 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 5 74 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 5 75 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 5 76 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 5 77 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 5 78 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 5 79 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 5 80 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 5 81 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 6 82 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 6 83 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 6 84 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 6 85 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 6 86 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 6 87 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 6 88 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 6 89 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 6 90 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 6 91 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 6 92 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 6 93 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 6 94 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 6 95 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 6 96 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 6 *97 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 7 98 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 7 99 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 7 100 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 7 101 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 7 102 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 7 103 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 7 104 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 7 105 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 7 106 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 7 107 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 7 108 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 7 109 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 7 110 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 7 111 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 7 112 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 7 113 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 8 114 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 8 115 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 8 116 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 8 117 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 8 118 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 8 119 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 8 120 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 8 121 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 8 122 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 8 123 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 8 124 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 8 125 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 8 126 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 8 127 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 8 128 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5423053 -0.0000000 0.0000000 0.0000000 6.5423053 0.0000000 0.0000000 0.0000000 5.7658391 -------------------------- Born effective charges -------------------------- 1 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 2 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 3 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 4 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 5 Ga 3.4279342 -0.0000000 0.0000000 -0.0000000 3.4279342 0.0000000 0.0000000 0.0000000 2.8376851 6 Ga 3.4279342 -0.0000000 0.0000000 -0.0000000 3.4279342 0.0000000 0.0000000 0.0000000 2.8376851 7 Ag 0.8021356 -0.0000000 0.0000000 -0.0000000 0.8021356 0.0000000 0.0000000 0.0000000 1.8951536 8 Ag 0.8021356 -0.0000000 0.0000000 -0.0000000 0.8021356 0.0000000 0.0000000 0.0000000 1.8951536 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 246 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: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.198 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.209 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 246 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: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:50:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.986659826479925 0.000000000000000 0.000000000000000 b -1.493329913239963 2.586523282194038 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 2 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 3 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 4 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 5 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 7 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 8 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.946639305919700 0.000000000000000 0.000000000000000 b -5.973319652959852 10.346093128776152 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.58153492067213 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58153492067213 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58153492067213 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58153492067213 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58153492067213 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58153492067213 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58153492067213 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58153492067213 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58153492067213 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58153492067213 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58153492067213 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58153492067213 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58153492067213 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58153492067213 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58153492067213 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08153492067213 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.08153492067213 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.08153492067213 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.08153492067213 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.08153492067213 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.08153492067213 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.08153492067213 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.08153492067213 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.08153492067213 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.08153492067213 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.08153492067213 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.08153492067213 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.08153492067213 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.08153492067213 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.08153492067213 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.91846507932787 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.91846507932787 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.91846507932787 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.91846507932787 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.91846507932787 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.91846507932787 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.91846507932787 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.91846507932787 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.91846507932787 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.91846507932787 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.91846507932787 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.91846507932787 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.91846507932787 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.91846507932787 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.91846507932787 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.41846507932787 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.41846507932787 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.41846507932787 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.41846507932787 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.41846507932787 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.41846507932787 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.41846507932787 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.41846507932787 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.41846507932787 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.41846507932787 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.41846507932787 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.41846507932787 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.41846507932787 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.41846507932787 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.41846507932787 15.999 > 49 65 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 65 66 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 65 67 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 65 68 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 65 69 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 65 70 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 65 71 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 65 72 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 65 73 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 65 74 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 65 75 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 65 76 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 65 77 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 65 78 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 65 79 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 65 80 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 65 81 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 81 82 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 81 83 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 81 84 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 81 85 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 81 86 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 81 87 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 81 88 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 81 89 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 81 90 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 81 91 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 81 92 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 81 93 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 81 94 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 81 95 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 81 96 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 81 97 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 97 98 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 97 99 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 97 100 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 97 101 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 97 102 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 97 103 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 97 104 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 97 105 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 97 106 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 97 107 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 97 108 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 97 109 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 97 110 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 97 111 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 97 112 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 97 113 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 113 114 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 113 115 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 113 116 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 113 117 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 113 118 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 113 119 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 113 120 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 113 121 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 113 122 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 113 123 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 113 124 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 113 125 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 113 126 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 113 127 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 113 128 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5423053 -0.0000000 0.0000000 0.0000000 6.5423053 0.0000000 0.0000000 0.0000000 5.7658391 -------------------------- Born effective charges -------------------------- 1 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 2 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 3 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 4 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 5 Ga 3.4279342 -0.0000000 0.0000000 -0.0000000 3.4279342 0.0000000 0.0000000 0.0000000 2.8376851 6 Ga 3.4279342 -0.0000000 0.0000000 -0.0000000 3.4279342 0.0000000 0.0000000 0.0000000 2.8376851 7 Ag 0.8021356 -0.0000000 0.0000000 -0.0000000 0.8021356 0.0000000 0.0000000 0.0000000 1.8951536 8 Ag 0.8021356 -0.0000000 0.0000000 -0.0000000 0.8021356 0.0000000 0.0000000 0.0000000 1.8951536 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 23:50:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.986659826479925 0.000000000000000 0.000000000000000 b -1.493329913239963 2.586523282194038 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 2 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 3 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 4 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 5 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 7 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 8 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.946639305919700 0.000000000000000 0.000000000000000 b -5.973319652959852 10.346093128776152 0.000000000000000 c 0.000000000000000 0.000000000000000 12.353203860000001 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.58153492067213 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58153492067213 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58153492067213 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58153492067213 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58153492067213 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58153492067213 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58153492067213 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58153492067213 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58153492067213 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58153492067213 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58153492067213 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58153492067213 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58153492067213 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58153492067213 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58153492067213 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58153492067213 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08153492067213 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.08153492067213 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.08153492067213 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.08153492067213 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.08153492067213 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.08153492067213 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.08153492067213 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.08153492067213 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.08153492067213 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.08153492067213 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.08153492067213 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.08153492067213 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.08153492067213 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.08153492067213 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.08153492067213 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.08153492067213 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.91846507932787 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.91846507932787 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.91846507932787 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.91846507932787 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.91846507932787 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.91846507932787 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.91846507932787 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.91846507932787 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.91846507932787 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.91846507932787 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.91846507932787 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.91846507932787 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.91846507932787 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.91846507932787 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.91846507932787 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.91846507932787 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.41846507932787 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.41846507932787 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.41846507932787 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.41846507932787 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.41846507932787 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.41846507932787 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.41846507932787 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.41846507932787 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.41846507932787 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.41846507932787 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.41846507932787 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.41846507932787 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.41846507932787 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.41846507932787 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.41846507932787 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.41846507932787 15.999 > 49 65 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 65 66 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 65 67 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 65 68 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 65 69 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 65 70 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 65 71 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 65 72 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 65 73 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 65 74 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 65 75 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 65 76 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 65 77 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 65 78 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 65 79 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 65 80 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 65 81 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 81 82 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 81 83 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 81 84 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 81 85 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 81 86 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 81 87 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 81 88 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 81 89 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 81 90 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 81 91 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 81 92 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 81 93 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 81 94 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 81 95 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 81 96 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 81 97 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 97 98 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 97 99 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 97 100 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 97 101 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 97 102 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 97 103 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 97 104 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 97 105 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 97 106 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 97 107 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 97 108 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 97 109 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 97 110 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 97 111 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 97 112 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 97 113 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 113 114 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 113 115 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 113 116 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 113 117 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 113 118 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 113 119 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 113 120 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 113 121 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 113 122 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 113 123 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 113 124 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 113 125 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 113 126 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 113 127 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 113 128 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5423053 -0.0000000 0.0000000 0.0000000 6.5423053 0.0000000 0.0000000 0.0000000 5.7658391 -------------------------- Born effective charges -------------------------- 1 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 2 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 3 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 4 O -2.1150349 0.0000000 0.0000000 0.0000000 -2.1150349 0.0000000 0.0000000 0.0000000 -2.3664194 5 Ga 3.4279342 -0.0000000 0.0000000 -0.0000000 3.4279342 0.0000000 0.0000000 0.0000000 2.8376851 6 Ga 3.4279342 -0.0000000 0.0000000 -0.0000000 3.4279342 0.0000000 0.0000000 0.0000000 2.8376851 7 Ag 0.8021356 -0.0000000 0.0000000 -0.0000000 0.8021356 0.0000000 0.0000000 0.0000000 1.8951536 8 Ag 0.8021356 -0.0000000 0.0000000 -0.0000000 0.8021356 0.0000000 0.0000000 0.0000000 1.8951536 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 19 19 4 ] 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: 0.91, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 8.693 ( 0.000 0.000 0.000) 0.000 10.462 ( 0.000 0.000 0.000) 0.000 10.462 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.778 ( 0.000 0.000 0.000) 0.000 10.778 ( 0.000 0.000 0.000) 0.000 10.847 ( 0.000 0.000 0.000) 0.000 10.847 ( 0.000 0.000 0.000) 0.000 16.385 ( 0.000 0.000 0.000) 0.000 19.270 ( 0.000 0.000 0.000) 0.000 19.573 ( 0.000 0.000 0.000) 0.000 20.514 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 13.084 7.554 0.000) 15.108 0.631 ( 25.497 14.721 0.000) 29.442 1.111 ( 40.976 23.657 0.000) 47.315 1.389 ( 23.578 13.613 0.000) 27.225 1.795 ( 2.218 1.281 0.000) 2.561 1.836 ( 50.349 29.069 0.000) 58.138 1.855 ( 7.017 4.051 0.000) 8.102 2.594 ( 7.123 4.113 0.000) 8.225 2.813 ( 23.755 13.715 0.000) 27.430 5.575 ( -0.994 -0.574 0.000) 1.148 6.182 ( -2.847 -1.644 0.000) 3.287 8.629 ( -5.424 -3.131 0.000) 6.263 10.241 ( -8.344 -4.817 0.000) 9.634 10.487 ( 9.888 5.709 0.000) 11.418 10.614 ( -6.870 -3.966 0.000) 7.933 10.754 ( 13.384 7.727 0.000) 15.455 10.964 ( 9.625 5.557 0.000) 11.114 11.067 ( 39.047 22.544 0.000) 45.087 11.076 ( 12.410 7.165 0.000) 14.330 14.877 ( 3.869 2.234 0.000) 4.468 16.380 ( -0.281 -0.162 0.000) 0.325 18.930 ( -27.198 -15.703 0.000) 31.406 19.524 ( -4.097 -2.365 0.000) 4.731 20.456 ( -4.731 -2.732 0.000) 5.463 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 17.927 10.350 0.000) 20.701 1.171 ( 20.084 11.596 0.000) 23.192 1.854 ( 23.397 13.508 0.000) 27.017 1.869 ( 3.979 2.297 0.000) 4.595 2.040 ( 30.082 17.368 0.000) 34.736 2.077 ( 11.404 6.584 0.000) 13.168 2.849 ( 14.607 8.433 0.000) 16.866 3.071 ( 51.514 29.742 0.000) 59.483 3.661 ( 45.969 26.540 0.000) 53.080 5.590 ( 3.259 1.882 0.000) 3.763 6.090 ( -4.733 -2.732 0.000) 5.465 8.441 ( -10.441 -6.028 0.000) 12.057 10.073 ( -5.980 -3.453 0.000) 6.906 10.479 ( -4.705 -2.717 0.000) 5.433 10.848 ( 19.632 11.334 0.000) 22.669 11.092 ( 15.224 8.789 0.000) 17.579 11.269 ( 15.454 8.923 0.000) 17.845 11.398 ( 14.778 8.532 0.000) 17.065 12.136 ( 47.982 27.702 0.000) 55.405 14.994 ( 5.541 3.199 0.000) 6.398 16.381 ( 0.657 0.380 0.000) 0.759 18.120 ( -38.565 -22.266 0.000) 44.531 19.386 ( -7.545 -4.356 0.000) 8.712 20.303 ( -7.973 -4.603 0.000) 9.207 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 21.137 12.203 0.000) 24.407 1.570 ( 14.130 8.158 0.000) 16.316 1.977 ( 5.049 2.915 0.000) 5.830 2.299 ( 15.640 9.030 0.000) 18.059 2.375 ( 13.867 8.006 0.000) 16.013 2.753 ( 29.965 17.300 0.000) 34.600 3.265 ( 20.180 11.651 0.000) 23.302 4.131 ( 35.688 20.604 0.000) 41.209 4.823 ( 49.976 28.854 0.000) 57.707 5.803 ( 17.227 9.946 0.000) 19.892 5.976 ( -4.090 -2.361 0.000) 4.723 8.144 ( -14.632 -8.448 0.000) 16.895 9.957 ( -4.017 -2.319 0.000) 4.638 10.389 ( -3.009 -1.737 0.000) 3.474 11.362 ( 23.337 13.474 0.000) 26.948 11.461 ( 16.035 9.258 0.000) 18.515 11.650 ( 16.144 9.321 0.000) 18.641 11.762 ( 15.952 9.210 0.000) 18.420 13.184 ( 39.355 22.722 0.000) 45.443 15.102 ( 2.664 1.538 0.000) 3.076 16.427 ( 3.559 2.055 0.000) 4.110 17.259 ( -32.098 -18.532 0.000) 37.064 19.178 ( -9.982 -5.763 0.000) 11.526 20.093 ( -9.769 -5.640 0.000) 11.281 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 22.293 12.871 0.000) 25.742 1.851 ( 10.134 5.851 0.000) 11.702 2.101 ( 5.431 3.136 0.000) 6.271 2.624 ( 12.669 7.314 0.000) 14.629 2.710 ( 14.039 8.105 0.000) 16.211 3.430 ( 27.341 15.786 0.000) 31.571 3.765 ( 21.676 12.515 0.000) 25.029 4.672 ( 11.925 6.885 0.000) 13.770 5.625 ( 3.840 2.217 0.000) 4.434 6.225 ( 39.030 22.534 0.000) 45.068 6.443 ( 34.455 19.892 0.000) 39.785 7.775 ( -15.743 -9.089 0.000) 18.178 9.881 ( -2.468 -1.425 0.000) 2.850 10.335 ( -1.665 -0.961 0.000) 1.923 11.835 ( 15.615 9.015 0.000) 18.031 11.913 ( 23.046 13.305 0.000) 26.611 11.997 ( 13.037 7.527 0.000) 15.053 12.136 ( 15.667 9.045 0.000) 18.091 13.941 ( 24.837 14.340 0.000) 28.680 15.076 ( -5.351 -3.089 0.000) 6.178 16.560 ( 7.835 4.524 0.000) 9.047 16.706 ( -14.026 -8.098 0.000) 16.196 18.925 ( -11.413 -6.589 0.000) 13.178 19.849 ( -10.928 -6.309 0.000) 12.619 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 7.680 4.434 0.000) 8.868 2.132 ( 22.155 12.791 0.000) 25.582 2.227 ( 5.242 3.027 0.000) 6.053 2.904 ( 11.162 6.445 0.000) 12.889 3.021 ( 12.321 7.114 0.000) 14.227 4.028 ( 23.397 13.508 0.000) 27.017 4.258 ( 19.844 11.457 0.000) 22.914 4.819 ( 2.563 1.479 0.000) 2.959 5.506 ( -8.371 -4.833 0.000) 9.666 7.011 ( -2.164 -1.249 0.000) 2.498 7.285 ( 45.322 26.166 0.000) 52.333 7.688 ( 22.487 12.983 0.000) 25.965 9.838 ( -1.277 -0.737 0.000) 1.475 10.310 ( -0.496 -0.286 0.000) 0.572 12.186 ( 14.025 8.097 0.000) 16.194 12.261 ( 9.754 5.632 0.000) 11.263 12.429 ( 20.620 11.905 0.000) 23.810 12.487 ( 13.994 8.079 0.000) 16.159 14.361 ( 11.459 6.616 0.000) 13.232 14.881 ( -10.006 -5.777 0.000) 11.554 16.568 ( 0.474 0.273 0.000) 0.547 16.785 ( 10.932 6.312 0.000) 12.623 18.648 ( -12.075 -6.971 0.000) 13.943 19.581 ( -11.882 -6.860 0.000) 13.720 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 5.825 3.363 0.000) 6.727 2.344 ( 4.598 2.655 0.000) 5.310 2.644 ( 21.377 12.342 0.000) 24.684 3.146 ( 9.359 5.403 0.000) 10.807 3.285 ( 10.090 5.826 0.000) 11.651 4.523 ( 18.647 10.766 0.000) 21.532 4.682 ( 16.099 9.295 0.000) 18.590 4.842 ( -0.036 -0.021 0.000) 0.041 5.291 ( -9.561 -5.520 0.000) 11.040 6.644 ( -20.633 -11.913 0.000) 23.825 8.287 ( 39.414 22.755 0.000) 45.511 8.482 ( 36.167 20.881 0.000) 41.762 9.819 ( -0.407 -0.235 0.000) 0.470 10.310 ( 0.501 0.289 0.000) 0.578 12.480 ( 9.490 5.479 0.000) 10.959 12.487 ( 11.527 6.655 0.000) 13.310 12.786 ( 11.312 6.531 0.000) 13.062 12.877 ( 17.436 10.066 0.000) 20.133 14.512 ( 2.098 1.212 0.000) 2.423 14.641 ( -10.282 -5.936 0.000) 11.872 16.655 ( 5.850 3.378 0.000) 6.755 17.050 ( 11.152 6.439 0.000) 12.877 18.362 ( -12.178 -7.031 0.000) 14.062 19.294 ( -12.443 -7.184 0.000) 14.367 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 4.137 2.389 0.000) 4.778 2.441 ( 3.580 2.067 0.000) 4.134 3.132 ( 20.060 11.582 0.000) 23.164 3.340 ( 7.097 4.097 0.000) 8.195 3.492 ( 7.500 4.330 0.000) 8.660 4.832 ( -0.673 -0.389 0.000) 0.777 4.900 ( 13.444 7.762 0.000) 15.524 5.008 ( 11.503 6.641 0.000) 13.282 5.073 ( -8.659 -4.999 0.000) 9.998 6.145 ( -21.191 -12.234 0.000) 24.469 9.119 ( 31.006 17.901 0.000) 35.803 9.270 ( 30.136 17.399 0.000) 34.798 9.816 ( 0.123 0.071 0.000) 0.142 10.330 ( 1.109 0.640 0.000) 1.281 12.723 ( 8.462 4.886 0.000) 9.771 12.725 ( 11.471 6.623 0.000) 13.245 13.014 ( 8.115 4.685 0.000) 9.371 13.247 ( 14.130 8.158 0.000) 16.316 14.391 ( -11.116 -6.418 0.000) 12.836 14.488 ( -3.620 -2.090 0.000) 4.180 16.812 ( 7.158 4.132 0.000) 8.265 17.295 ( 9.541 5.508 0.000) 11.017 18.080 ( -11.656 -6.730 0.000) 13.459 19.004 ( -12.017 -6.938 0.000) 13.877 ======================= Grid point 8 (9/120) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 2.484 1.434 0.000) 2.868 2.510 ( 2.269 1.310 0.000) 2.620 3.476 ( 4.428 2.556 0.000) 5.113 3.575 ( 17.140 9.896 0.000) 19.791 3.635 ( 4.629 2.673 0.000) 5.346 4.817 ( -0.412 -0.238 0.000) 0.476 4.898 ( -5.970 -3.447 0.000) 6.893 5.153 ( 8.068 4.658 0.000) 9.316 5.222 ( 6.770 3.908 0.000) 7.817 5.672 ( -18.470 -10.664 0.000) 21.328 9.725 ( 20.200 11.662 0.000) 23.325 9.822 ( 0.286 0.165 0.000) 0.331 9.868 ( 20.214 11.671 0.000) 23.341 10.358 ( 1.088 0.628 0.000) 1.257 12.883 ( 5.130 2.962 0.000) 5.923 13.014 ( 12.817 7.400 0.000) 14.799 13.166 ( 4.810 2.777 0.000) 5.554 13.540 ( 10.659 6.154 0.000) 12.308 14.117 ( -12.073 -6.970 0.000) 13.940 14.366 ( -6.177 -3.566 0.000) 7.132 16.978 ( 6.788 3.919 0.000) 7.838 17.493 ( 7.110 4.105 0.000) 8.210 17.823 ( -9.953 -5.746 0.000) 11.492 18.744 ( -9.695 -5.597 0.000) 11.195 ======================= Grid point 9 (10/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.829 0.479 0.000) 0.958 2.546 ( 0.777 0.448 0.000) 0.897 3.546 ( 1.503 0.868 0.000) 1.736 3.708 ( 1.567 0.905 0.000) 1.810 3.892 ( 8.248 4.762 0.000) 9.524 4.801 ( -2.117 -1.222 0.000) 2.445 4.816 ( 0.239 0.138 0.000) 0.276 5.279 ( 2.683 1.549 0.000) 3.098 5.327 ( -9.164 -5.291 0.000) 10.581 5.327 ( 2.218 1.281 0.000) 2.561 9.827 ( 0.137 0.079 0.000) 0.159 10.049 ( 7.085 4.090 0.000) 8.181 10.196 ( 7.212 4.164 0.000) 8.328 10.377 ( 0.449 0.259 0.000) 0.519 12.963 ( 1.714 0.990 0.000) 1.979 13.241 ( 1.585 0.915 0.000) 1.830 13.293 ( 9.141 5.277 0.000) 10.555 13.734 ( 5.145 2.970 0.000) 5.941 13.852 ( -8.812 -5.087 0.000) 10.175 14.233 ( -4.056 -2.342 0.000) 4.683 17.112 ( 3.759 2.170 0.000) 4.340 17.616 ( 2.984 1.723 0.000) 3.446 17.637 ( -4.958 -2.863 0.000) 5.725 18.574 ( -4.087 -2.359 0.000) 4.719 ======================= Grid point 20 (11/120) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 9.547 16.536 0.000) 19.095 1.054 ( 13.060 22.621 0.000) 26.121 1.683 ( 14.743 25.536 0.000) 29.486 1.856 ( 3.070 5.318 0.000) 6.140 1.871 ( 17.750 30.744 0.000) 35.500 2.003 ( 5.851 10.135 0.000) 11.703 2.731 ( 30.109 52.150 0.000) 60.217 2.771 ( 7.723 13.377 0.000) 15.446 3.377 ( 23.690 41.033 0.000) 47.381 5.575 ( 0.834 1.444 0.000) 1.667 6.118 ( -2.562 -4.438 0.000) 5.125 8.503 ( -5.292 -9.165 0.000) 10.583 10.245 ( -0.413 -0.716 0.000) 0.826 10.468 ( 3.160 5.473 0.000) 6.320 10.620 ( 0.053 0.092 0.000) 0.107 10.961 ( 3.236 5.605 0.000) 6.472 11.144 ( 12.150 21.045 0.000) 24.301 11.411 ( 10.242 17.739 0.000) 20.484 11.818 ( 27.847 48.232 0.000) 55.693 14.963 ( 3.354 5.809 0.000) 6.707 16.378 ( 0.099 0.172 0.000) 0.198 18.359 ( -21.678 -37.548 0.000) 43.356 19.431 ( -3.880 -6.721 0.000) 7.761 20.352 ( -4.203 -7.279 0.000) 8.406 ======================= Grid point 21 (12/120) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 15.434 17.219 0.000) 23.124 1.470 ( 11.328 15.879 0.000) 19.506 1.931 ( 4.309 4.389 0.000) 6.150 2.170 ( 12.695 15.926 0.000) 20.367 2.250 ( 10.139 10.025 0.000) 14.259 2.549 ( 22.090 30.752 0.000) 37.864 3.131 ( 13.829 19.036 0.000) 23.529 3.776 ( 33.509 35.955 0.000) 49.149 4.384 ( 38.749 42.645 0.000) 57.620 5.685 ( 7.945 8.830 0.000) 11.879 6.010 ( -3.874 -4.978 0.000) 6.307 8.260 ( -10.075 -11.732 0.000) 15.464 10.155 ( -11.993 9.937 0.000) 15.575 10.570 ( -9.813 9.833 0.000) 13.892 10.784 ( 27.849 -4.989 0.000) 28.292 11.232 ( 22.708 -2.229 0.000) 22.817 11.563 ( 9.127 24.866 0.000) 26.488 11.760 ( 8.686 17.455 0.000) 19.496 12.840 ( 33.630 39.123 0.000) 51.591 15.090 ( 3.404 5.859 0.000) 6.777 16.399 ( 1.689 1.585 0.000) 2.317 17.536 ( -27.447 -32.585 0.000) 42.604 19.258 ( -6.992 -8.128 0.000) 10.722 20.172 ( -6.993 -8.104 0.000) 10.704 ======================= Grid point 22 (13/120) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 18.633 16.950 0.000) 25.189 1.778 ( 8.255 11.320 0.000) 14.010 2.056 ( 4.513 4.918 0.000) 6.675 2.503 ( 10.663 10.398 0.000) 14.894 2.564 ( 12.875 10.413 0.000) 16.559 3.241 ( 21.095 29.473 0.000) 36.244 3.615 ( 16.277 22.188 0.000) 27.518 4.505 ( 18.064 14.514 0.000) 23.172 5.472 ( 31.292 31.678 0.000) 44.527 5.938 ( 7.145 0.875 0.000) 7.199 6.126 ( 25.092 22.240 0.000) 33.529 7.919 ( -13.476 -13.587 0.000) 19.137 10.060 ( -11.114 11.674 0.000) 16.119 10.504 ( -10.067 12.144 0.000) 15.774 11.270 ( 32.146 -5.399 0.000) 32.596 11.650 ( 25.619 -1.299 0.000) 25.652 11.971 ( 9.065 23.662 0.000) 25.339 12.059 ( 7.940 11.985 0.000) 14.376 13.710 ( 25.204 27.673 0.000) 37.431 15.161 ( -2.479 4.197 0.000) 4.875 16.484 ( 5.253 3.625 0.000) 6.383 16.844 ( -17.693 -20.626 0.000) 27.175 19.027 ( -9.095 -8.963 0.000) 12.770 19.948 ( -8.728 -8.499 0.000) 12.182 ======================= Grid point 23 (14/120) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 19.902 15.994 0.000) 25.533 2.005 ( 6.169 8.775 0.000) 10.727 2.187 ( 4.344 5.272 0.000) 6.831 2.783 ( 10.527 7.975 0.000) 13.207 2.884 ( 12.094 8.779 0.000) 14.944 3.876 ( 17.919 27.190 0.000) 32.564 4.124 ( 15.278 22.087 0.000) 26.856 4.771 ( 5.371 2.986 0.000) 6.145 5.614 ( -7.931 -1.960 0.000) 8.169 6.763 ( 44.467 28.506 0.000) 52.820 6.885 ( 25.133 21.179 0.000) 32.866 7.573 ( -5.357 -9.085 0.000) 10.547 10.000 ( -9.738 12.582 0.000) 15.910 10.464 ( -9.053 13.075 0.000) 15.904 11.775 ( 29.532 -3.449 0.000) 29.733 12.074 ( 20.358 2.862 0.000) 20.559 12.288 ( 10.259 3.388 0.000) 10.804 12.360 ( 10.282 19.225 0.000) 21.801 14.274 ( 12.721 17.671 0.000) 21.774 15.066 ( -11.450 2.337 0.000) 11.686 16.536 ( -1.522 -8.148 0.000) 8.289 16.661 ( 9.475 5.349 0.000) 10.881 18.762 ( -10.266 -9.372 0.000) 13.900 19.694 ( -10.000 -8.874 0.000) 13.370 ======================= Grid point 24 (15/120) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 4.559 7.231 0.000) 8.548 2.312 ( 3.717 5.295 0.000) 6.469 2.414 ( 20.072 14.775 0.000) 24.923 3.034 ( 9.726 6.113 0.000) 11.487 3.164 ( 10.646 6.765 0.000) 12.614 4.415 ( 13.633 23.502 0.000) 27.169 4.581 ( 12.241 19.149 0.000) 22.727 4.836 ( 1.302 0.640 0.000) 1.451 5.425 ( -10.096 -2.389 0.000) 10.375 6.866 ( -17.922 -11.112 0.000) 21.087 7.799 ( 41.860 23.840 0.000) 48.173 8.043 ( 36.300 19.669 0.000) 41.286 9.970 ( -8.703 13.329 0.000) 15.919 10.451 ( -7.936 13.654 0.000) 15.792 12.220 ( 22.735 -0.463 0.000) 22.740 12.360 ( 8.746 3.590 0.000) 9.454 12.561 ( 18.566 0.533 0.000) 18.574 12.726 ( 12.545 13.289 0.000) 18.275 14.539 ( 2.001 10.469 0.000) 10.658 14.851 ( -14.696 2.561 0.000) 14.918 16.553 ( 6.877 -1.461 0.000) 7.030 16.909 ( 11.592 5.785 0.000) 12.955 18.480 ( -10.727 -9.479 0.000) 14.315 19.417 ( -10.934 -9.209 0.000) 14.295 ======================= Grid point 25 (16/120) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 3.023 6.057 0.000) 6.770 2.422 ( 2.716 5.021 0.000) 5.709 2.908 ( 19.588 13.486 0.000) 23.781 3.246 ( 8.234 4.294 0.000) 9.287 3.394 ( 8.714 4.696 0.000) 9.899 4.772 ( 4.636 4.575 0.000) 6.513 4.911 ( 4.286 15.201 0.000) 15.793 4.916 ( 7.241 9.340 0.000) 11.819 5.246 ( -9.490 5.176 0.000) 10.810 6.388 ( -20.749 -12.904 0.000) 24.434 8.701 ( 36.051 17.486 0.000) 40.068 8.870 ( 34.366 16.869 0.000) 38.283 9.962 ( -8.057 13.950 0.000) 16.109 10.461 ( -6.991 14.043 0.000) 15.687 12.535 ( 10.692 -1.141 0.000) 10.753 12.557 ( 14.908 1.498 0.000) 14.983 12.890 ( 14.495 5.558 0.000) 15.524 13.072 ( 14.218 8.196 0.000) 16.411 14.588 ( -5.113 5.917 0.000) 7.820 14.611 ( -15.615 2.422 0.000) 15.802 16.698 ( 8.949 1.175 0.000) 9.026 17.168 ( 11.002 5.163 0.000) 12.153 18.195 ( -10.600 -9.270 0.000) 14.082 19.126 ( -11.168 -9.199 0.000) 14.469 ======================= Grid point 26 (17/120) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 1.462 5.006 0.000) 5.215 2.508 ( 1.418 4.488 0.000) 4.707 3.373 ( 18.139 11.900 0.000) 21.695 3.408 ( 6.124 2.463 0.000) 6.601 3.564 ( 6.361 2.632 0.000) 6.884 4.792 ( 0.734 -2.451 0.000) 2.558 4.933 ( -3.412 -5.526 0.000) 6.495 5.181 ( 3.137 17.595 0.000) 17.873 5.300 ( -1.877 18.760 0.000) 18.853 5.903 ( -19.950 -10.597 0.000) 22.590 9.407 ( 27.657 10.165 0.000) 29.466 9.558 ( 27.004 10.574 0.000) 29.001 9.968 ( -7.666 14.468 0.000) 16.373 10.487 ( -6.545 14.283 0.000) 15.711 12.716 ( 13.656 -6.115 0.000) 14.963 12.779 ( 9.039 1.060 0.000) 9.101 13.183 ( 9.520 10.904 0.000) 14.475 13.384 ( 13.209 5.119 0.000) 14.166 14.346 ( -16.862 1.733 0.000) 16.951 14.505 ( -9.074 3.637 0.000) 9.776 16.873 ( 8.713 2.098 0.000) 8.962 17.393 ( 8.988 4.197 0.000) 9.919 17.924 ( -9.669 -8.557 0.000) 12.912 18.847 ( -10.003 -8.425 0.000) 13.078 ======================= Grid point 27 (18/120) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -0.132 4.004 0.000) 4.006 2.562 ( -0.081 3.751 0.000) 3.752 3.509 ( 3.528 0.646 0.000) 3.587 3.670 ( 3.661 0.633 0.000) 3.716 3.767 ( 13.414 8.736 0.000) 16.008 4.779 ( 1.110 -3.058 0.000) 3.253 4.823 ( -2.828 -3.478 0.000) 4.482 5.330 ( -2.134 5.184 0.000) 5.606 5.435 ( -3.984 16.283 0.000) 16.763 5.521 ( -14.864 2.773 0.000) 15.120 9.863 ( 16.586 1.941 0.000) 16.700 9.951 ( -1.611 10.239 0.000) 10.365 10.044 ( 10.138 7.303 0.000) 12.495 10.516 ( -6.840 14.315 0.000) 15.865 12.868 ( 13.306 -11.977 0.000) 17.902 12.903 ( 4.974 -0.762 0.000) 5.032 13.461 ( 6.906 15.736 0.000) 17.184 13.628 ( 9.624 2.252 0.000) 9.884 14.054 ( -17.881 1.447 0.000) 17.939 14.370 ( -9.712 4.060 0.000) 10.526 17.036 ( 7.015 1.820 0.000) 7.247 17.562 ( 5.763 2.741 0.000) 6.381 17.694 ( -6.895 -6.819 0.000) 9.698 18.622 ( -6.260 -6.274 0.000) 8.863 ======================= Grid point 28 (19/120) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -1.755 3.039 0.000) 3.509 2.580 ( -1.663 2.880 0.000) 3.325 3.544 ( 0.642 -1.113 0.000) 1.285 3.705 ( 0.706 -1.224 0.000) 1.413 3.950 ( -0.413 0.715 0.000) 0.826 4.773 ( 2.028 -3.513 0.000) 4.057 4.779 ( 0.567 -0.982 0.000) 1.134 5.250 ( 1.178 -2.040 0.000) 2.355 5.471 ( -9.300 16.109 0.000) 18.601 5.483 ( -7.895 13.675 0.000) 15.790 9.968 ( -7.426 12.863 0.000) 14.853 10.020 ( 3.605 -6.244 0.000) 7.210 10.194 ( 2.166 -3.752 0.000) 4.333 10.530 ( -7.958 13.783 0.000) 15.916 12.926 ( 9.382 -16.249 0.000) 18.763 12.943 ( 1.597 -2.765 0.000) 3.193 13.735 ( 1.762 -3.051 0.000) 3.523 13.741 ( -12.939 22.411 0.000) 25.878 13.763 ( 1.743 -3.019 0.000) 3.486 14.293 ( -4.639 8.034 0.000) 9.277 17.120 ( 0.826 -1.431 0.000) 1.652 17.584 ( 1.236 -2.140 0.000) 2.471 17.631 ( 0.148 -0.257 0.000) 0.296 18.529 ( 1.181 -2.045 0.000) 2.362 ======================= Grid point 41 (20/120) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 12.356 21.402 0.000) 24.712 1.769 ( 7.563 13.099 0.000) 15.126 2.040 ( 3.554 6.156 0.000) 7.108 2.470 ( 6.768 11.722 0.000) 13.535 2.490 ( 8.727 15.116 0.000) 17.454 3.221 ( 19.631 34.001 0.000) 39.261 3.595 ( 14.716 25.489 0.000) 29.433 4.403 ( 13.390 23.193 0.000) 26.781 5.330 ( 28.210 48.862 0.000) 56.421 5.894 ( -3.530 -6.115 0.000) 7.060 6.019 ( 14.616 25.315 0.000) 29.231 7.969 ( -9.615 -16.654 0.000) 19.230 10.356 ( 3.363 5.825 0.000) 6.727 10.770 ( 4.008 6.942 0.000) 8.016 10.815 ( 6.521 11.295 0.000) 13.042 11.298 ( 6.198 10.734 0.000) 12.395 12.015 ( 11.425 19.790 0.000) 22.851 12.052 ( 6.424 11.127 0.000) 12.849 13.627 ( 20.854 36.120 0.000) 41.708 15.210 ( 2.974 5.150 0.000) 5.947 16.455 ( 2.407 4.169 0.000) 4.814 16.897 ( -16.130 -27.938 0.000) 32.260 19.062 ( -6.326 -10.957 0.000) 12.652 19.982 ( -6.024 -10.433 0.000) 12.047 ======================= Grid point 42 (21/120) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 15.434 19.801 0.000) 25.106 2.005 ( 5.694 10.698 0.000) 12.119 2.174 ( 4.095 6.548 0.000) 7.723 2.709 ( 7.823 9.834 0.000) 12.566 2.789 ( 9.710 11.401 0.000) 14.976 3.895 ( 17.155 33.457 0.000) 37.599 4.125 ( 14.296 26.520 0.000) 30.128 4.707 ( 6.083 5.872 0.000) 8.455 5.740 ( -7.295 -1.732 0.000) 7.498 6.357 ( 36.251 36.374 0.000) 51.354 6.690 ( 25.190 32.083 0.000) 40.790 7.598 ( -11.504 -17.757 0.000) 21.158 10.382 ( -11.702 18.205 0.000) 21.641 10.831 ( -10.010 18.334 0.000) 20.888 11.213 ( 27.936 0.700 0.000) 27.944 11.654 ( 24.096 2.487 0.000) 24.223 12.216 ( 3.846 4.021 0.000) 5.564 12.378 ( 8.926 16.684 0.000) 18.922 14.254 ( 14.420 24.572 0.000) 28.490 15.260 ( -4.196 4.875 0.000) 6.433 16.476 ( -5.776 -14.435 0.000) 15.548 16.578 ( 5.935 5.682 0.000) 8.216 18.818 ( -8.184 -11.378 0.000) 14.015 19.752 ( -7.817 -10.690 0.000) 13.243 ======================= Grid point 43 (22/120) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 4.088 9.445 0.000) 10.292 2.250 ( 16.976 17.842 0.000) 24.628 2.312 ( 3.666 6.899 0.000) 7.812 2.940 ( 8.299 7.379 0.000) 11.105 3.060 ( 9.478 8.378 0.000) 12.650 4.484 ( 11.582 30.771 0.000) 32.878 4.604 ( 10.672 22.716 0.000) 25.098 4.806 ( 3.068 1.182 0.000) 3.288 5.590 ( -8.610 1.044 0.000) 8.673 7.057 ( -15.147 -8.146 0.000) 17.199 7.345 ( 37.794 28.138 0.000) 47.118 7.633 ( 31.369 18.668 0.000) 36.504 10.360 ( -13.460 21.721 0.000) 25.554 10.831 ( -12.765 21.784 0.000) 25.248 11.733 ( 29.614 -0.393 0.000) 29.616 12.131 ( 26.156 2.346 0.000) 26.261 12.293 ( 4.092 -1.133 0.000) 4.246 12.678 ( 8.514 12.453 0.000) 15.086 14.626 ( 4.525 16.073 0.000) 16.698 15.155 ( -12.873 5.611 0.000) 14.042 16.394 ( 6.224 -5.278 0.000) 8.161 16.777 ( 9.585 6.114 0.000) 11.369 18.548 ( -9.174 -11.518 0.000) 14.725 19.491 ( -9.158 -10.989 0.000) 14.305 ======================= Grid point 44 (23/120) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 2.536 8.548 0.000) 8.916 2.439 ( 2.628 7.051 0.000) 7.525 2.727 ( 17.573 15.894 0.000) 23.694 3.147 ( 7.958 4.943 0.000) 9.368 3.290 ( 8.559 5.540 0.000) 10.196 4.766 ( 0.750 2.109 0.000) 2.238 4.912 ( 4.340 8.657 0.000) 9.684 5.019 ( 7.035 24.752 0.000) 25.732 5.505 ( -7.844 14.189 0.000) 16.213 6.613 ( -19.387 -12.635 0.000) 23.141 8.240 ( 35.989 19.257 0.000) 40.817 8.434 ( 34.069 18.099 0.000) 38.578 10.352 ( -13.428 23.363 0.000) 26.948 10.833 ( -12.642 22.790 0.000) 26.061 12.215 ( 24.327 0.262 0.000) 24.328 12.361 ( 6.452 -3.140 0.000) 7.175 12.601 ( 23.005 4.178 0.000) 23.381 12.942 ( 9.857 8.166 0.000) 12.800 14.761 ( -3.877 10.679 0.000) 11.361 14.953 ( -16.532 6.572 0.000) 17.791 16.523 ( 10.606 -1.137 0.000) 10.666 17.023 ( 11.074 5.531 0.000) 12.379 18.266 ( -9.436 -11.379 0.000) 14.782 19.209 ( -9.927 -11.105 0.000) 14.895 ======================= Grid point 45 (24/120) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.929 7.700 0.000) 7.756 2.545 ( 1.208 6.907 0.000) 7.012 3.189 ( 17.359 13.982 0.000) 22.290 3.317 ( 6.840 2.651 0.000) 7.336 3.472 ( 7.074 2.885 0.000) 7.640 4.762 ( 0.014 -2.155 0.000) 2.155 4.930 ( -2.202 -4.334 0.000) 4.861 5.344 ( 1.759 20.596 0.000) 20.671 5.613 ( -5.776 26.607 0.000) 27.227 6.163 ( -19.371 -6.271 0.000) 20.361 8.986 ( 31.016 10.417 0.000) 32.719 9.154 ( 30.215 10.805 0.000) 32.089 10.360 ( -13.326 24.309 0.000) 27.722 10.850 ( -11.955 23.130 0.000) 26.036 12.458 ( 8.971 -4.929 0.000) 10.236 12.574 ( 15.672 0.430 0.000) 15.678 13.019 ( 18.365 6.237 0.000) 19.395 13.200 ( 12.255 4.395 0.000) 13.019 14.715 ( -18.406 7.470 0.000) 19.864 14.734 ( -9.207 7.982 0.000) 12.186 16.713 ( 10.853 0.548 0.000) 10.866 17.265 ( 10.293 4.631 0.000) 11.287 17.989 ( -8.992 -10.831 0.000) 14.077 18.923 ( -9.668 -10.693 0.000) 14.415 ======================= Grid point 46 (25/120) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -0.705 6.818 0.000) 6.855 2.620 ( -0.439 6.444 0.000) 6.459 3.439 ( 5.003 0.564 0.000) 5.035 3.597 ( 5.102 0.491 0.000) 5.125 3.612 ( 15.385 11.583 0.000) 19.258 4.735 ( 0.156 -3.167 0.000) 3.170 4.829 ( -2.747 -4.733 0.000) 5.472 5.418 ( -5.931 -2.295 0.000) 6.359 5.772 ( -8.108 26.978 0.000) 28.170 5.894 ( -14.861 17.353 0.000) 22.847 9.527 ( 22.940 1.595 0.000) 22.995 9.694 ( 22.609 2.649 0.000) 22.764 10.375 ( -13.317 24.679 0.000) 28.043 10.878 ( -11.693 23.182 0.000) 25.964 12.562 ( 9.721 -7.819 0.000) 12.476 12.779 ( 8.272 -0.777 0.000) 8.308 13.372 ( 14.292 6.256 0.000) 15.601 13.449 ( 12.143 1.053 0.000) 12.189 14.464 ( -19.845 10.070 0.000) 22.254 14.626 ( -11.430 7.960 0.000) 13.929 16.904 ( 9.569 1.006 0.000) 9.622 17.471 ( 8.020 3.659 0.000) 8.815 17.737 ( -7.463 -9.657 0.000) 12.204 18.665 ( -7.543 -9.358 0.000) 12.020 ======================= Grid point 47 (26/120) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -2.332 5.904 0.000) 6.347 2.659 ( -2.169 5.697 0.000) 6.096 3.502 ( 2.586 -1.299 0.000) 2.894 3.660 ( 2.710 -1.541 0.000) 3.117 3.923 ( 7.272 6.464 0.000) 9.729 4.706 ( 0.866 -3.942 0.000) 4.036 4.760 ( -0.525 -2.743 0.000) 2.792 5.228 ( -4.083 -7.650 0.000) 8.671 5.862 ( -11.859 25.058 0.000) 27.722 5.900 ( -13.622 26.335 0.000) 29.649 9.813 ( 12.143 -6.755 0.000) 13.896 9.984 ( 11.398 -5.247 0.000) 12.547 10.390 ( -13.355 24.142 0.000) 27.590 10.902 ( -12.322 22.749 0.000) 25.872 12.628 ( 8.313 -10.939 0.000) 13.739 12.865 ( 3.775 -2.636 0.000) 4.604 13.618 ( 7.409 -3.386 0.000) 8.146 13.629 ( 9.583 0.011 0.000) 9.583 14.250 ( -18.730 17.750 0.000) 25.804 14.526 ( -9.749 10.720 0.000) 14.490 17.052 ( 5.789 -0.352 0.000) 5.800 17.552 ( -2.724 -6.873 0.000) 7.393 17.606 ( 3.473 1.637 0.000) 3.840 18.493 ( -1.968 -6.296 0.000) 6.596 ======================= Grid point 61 (27/120) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 12.192 21.117 0.000) 24.383 2.209 ( 5.364 9.291 0.000) 10.729 2.316 ( 4.163 7.210 0.000) 8.326 2.903 ( 5.292 9.166 0.000) 10.585 3.016 ( 6.177 10.700 0.000) 12.355 4.559 ( 17.814 30.854 0.000) 35.628 4.630 ( 12.391 21.463 0.000) 24.783 4.774 ( 0.797 1.381 0.000) 1.595 5.689 ( -0.818 -1.417 0.000) 1.636 7.133 ( 22.211 38.470 0.000) 44.421 7.205 ( -11.426 -19.790 0.000) 22.851 7.389 ( 20.149 34.900 0.000) 40.299 10.702 ( 6.335 10.972 0.000) 12.670 11.161 ( 6.738 11.670 0.000) 13.476 11.357 ( 8.530 14.775 0.000) 17.060 11.801 ( 7.691 13.322 0.000) 15.382 12.258 ( 0.631 1.092 0.000) 1.261 12.667 ( 6.999 12.122 0.000) 13.997 14.673 ( 9.265 16.047 0.000) 18.529 15.321 ( 0.099 0.171 0.000) 0.198 16.293 ( -1.767 -3.061 0.000) 3.535 16.720 ( 4.823 8.354 0.000) 9.646 18.570 ( -7.462 -12.924 0.000) 14.923 19.516 ( -7.163 -12.407 0.000) 14.326 ======================= Grid point 62 (28/120) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 3.692 9.003 0.000) 9.730 2.461 ( 3.641 7.606 0.000) 8.433 2.624 ( 13.905 18.750 0.000) 23.343 3.080 ( 5.786 6.319 0.000) 8.568 3.219 ( 6.435 7.167 0.000) 9.632 4.773 ( -0.567 -0.595 0.000) 0.822 4.923 ( 3.409 6.549 0.000) 7.383 5.128 ( 11.958 27.364 0.000) 29.863 5.748 ( 0.250 15.875 0.000) 15.877 6.790 ( -14.811 -14.331 0.000) 20.609 7.895 ( 26.639 25.751 0.000) 37.050 8.102 ( 25.560 24.312 0.000) 35.276 10.831 ( -9.457 23.051 0.000) 24.915 11.292 ( -9.308 21.571 0.000) 23.494 11.772 ( 24.365 4.750 0.000) 24.824 12.160 ( 18.225 2.080 0.000) 18.343 12.314 ( 7.281 3.338 0.000) 8.010 12.885 ( 6.286 8.293 0.000) 10.406 14.900 ( 1.411 10.483 0.000) 10.577 15.254 ( -9.151 3.246 0.000) 9.709 16.340 ( 7.513 0.335 0.000) 7.520 16.915 ( 7.933 7.555 0.000) 10.955 18.298 ( -8.290 -12.822 0.000) 15.269 19.250 ( -8.422 -12.571 0.000) 15.132 ======================= Grid point 63 (29/120) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 1.741 8.781 0.000) 8.952 2.593 ( 2.254 7.947 0.000) 8.261 3.057 ( 14.823 16.441 0.000) 22.136 3.233 ( 5.835 3.441 0.000) 6.774 3.386 ( 6.090 3.756 0.000) 7.155 4.746 ( -0.710 -2.150 0.000) 2.264 4.926 ( -2.152 -4.041 0.000) 4.578 5.496 ( 2.814 15.805 0.000) 16.054 5.980 ( -1.730 28.609 0.000) 28.661 6.439 ( -14.270 -0.357 0.000) 14.275 8.576 ( 27.407 13.659 0.000) 30.622 8.761 ( 26.654 13.755 0.000) 29.993 10.880 ( -13.689 27.385 0.000) 30.616 11.324 ( -12.424 23.908 0.000) 26.943 12.235 ( 22.933 1.767 0.000) 23.001 12.309 ( 4.590 -0.303 0.000) 4.600 12.694 ( 23.176 4.178 0.000) 23.550 13.069 ( 7.509 4.509 0.000) 8.758 14.954 ( -5.343 7.967 0.000) 9.593 15.092 ( -14.292 6.624 0.000) 15.752 16.519 ( 11.026 1.062 0.000) 11.077 17.141 ( 9.414 6.275 0.000) 11.313 18.023 ( -8.302 -12.380 0.000) 14.906 18.969 ( -8.876 -12.352 0.000) 15.211 ======================= Grid point 64 (30/120) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -0.265 8.373 0.000) 8.378 2.698 ( 0.307 8.032 0.000) 8.038 3.353 ( 5.223 0.834 0.000) 5.289 3.475 ( 14.674 14.107 0.000) 20.355 3.509 ( 5.235 0.693 0.000) 5.281 4.709 ( -0.603 -2.938 0.000) 2.999 4.826 ( -2.769 -5.268 0.000) 5.951 5.487 ( -7.253 -7.291 0.000) 10.284 6.218 ( -6.846 31.687 0.000) 32.418 6.352 ( -10.965 24.929 0.000) 27.234 9.120 ( 24.367 2.639 0.000) 24.509 9.301 ( 24.103 3.414 0.000) 24.343 10.912 ( -15.151 29.046 0.000) 32.760 11.353 ( -12.522 25.038 0.000) 27.995 12.379 ( 4.677 -2.215 0.000) 5.175 12.581 ( 14.564 0.322 0.000) 14.568 13.114 ( 19.688 2.662 0.000) 19.867 13.250 ( 10.215 0.454 0.000) 10.225 14.900 ( -9.308 8.097 0.000) 12.337 14.904 ( -16.637 10.788 0.000) 19.828 16.728 ( 11.050 1.029 0.000) 11.098 17.363 ( 8.895 5.142 0.000) 10.274 17.760 ( -7.467 -11.499 0.000) 13.711 18.696 ( -8.013 -11.517 0.000) 14.030 ======================= Grid point 65 (31/120) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -2.183 7.727 0.000) 8.029 2.765 ( -1.849 7.677 0.000) 7.897 3.431 ( 3.826 -1.336 0.000) 4.052 3.583 ( 3.876 -1.777 0.000) 4.264 3.842 ( 11.420 10.902 0.000) 15.789 4.665 ( -0.556 -3.658 0.000) 3.700 4.741 ( -1.254 -3.861 0.000) 4.060 5.231 ( -7.284 -11.733 0.000) 13.810 6.372 ( -12.192 31.394 0.000) 33.678 6.446 ( -13.444 32.060 0.000) 34.765 9.473 ( 17.750 -6.914 0.000) 19.049 9.660 ( 17.680 -6.055 0.000) 18.688 10.936 ( -16.083 29.531 0.000) 33.626 11.387 ( -13.212 25.801 0.000) 28.987 12.424 ( 4.855 -5.549 0.000) 7.373 12.757 ( 6.541 -1.241 0.000) 6.658 13.419 ( 13.500 -1.261 0.000) 13.558 13.420 ( 10.162 -4.083 0.000) 10.952 14.743 ( -16.704 16.443 0.000) 23.439 14.816 ( -10.078 10.334 0.000) 14.434 16.917 ( 9.138 0.392 0.000) 9.146 17.536 ( -5.049 -9.916 0.000) 11.127 17.547 ( 6.170 3.835 0.000) 7.265 18.470 ( -4.641 -9.643 0.000) 10.702 ======================= Grid point 66 (32/120) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -3.957 6.854 0.000) 7.914 2.788 ( -3.927 6.803 0.000) 7.855 3.458 ( 1.728 -2.993 0.000) 3.456 3.609 ( 1.995 -3.455 0.000) 3.989 4.023 ( -1.845 3.196 0.000) 3.691 4.631 ( 1.767 -3.060 0.000) 3.534 4.710 ( 1.232 -2.133 0.000) 2.463 5.090 ( 3.312 -5.737 0.000) 6.625 6.425 ( -17.014 29.469 0.000) 34.028 6.494 ( -17.956 31.101 0.000) 35.912 9.595 ( 8.274 -14.331 0.000) 16.548 9.787 ( 7.911 -13.701 0.000) 15.821 10.944 ( -16.921 29.309 0.000) 33.843 11.404 ( -14.729 25.512 0.000) 29.459 12.438 ( 4.341 -7.520 0.000) 8.683 12.806 ( 1.809 -3.133 0.000) 3.617 13.493 ( 4.990 -8.643 0.000) 9.980 13.537 ( 4.368 -7.565 0.000) 8.735 14.674 ( -12.647 21.905 0.000) 25.294 14.777 ( -7.574 13.118 0.000) 15.147 17.016 ( 1.901 -3.292 0.000) 3.802 17.425 ( 3.113 -5.392 0.000) 6.226 17.628 ( -0.327 0.567 0.000) 0.655 18.372 ( 3.152 -5.459 0.000) 6.304 ======================= Grid point 82 (33/120) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 4.489 7.775 0.000) 8.978 2.615 ( 4.280 7.413 0.000) 8.560 3.009 ( 10.976 19.011 0.000) 21.952 3.196 ( 2.942 5.095 0.000) 5.884 3.349 ( 3.169 5.489 0.000) 6.338 4.742 ( -1.191 -2.064 0.000) 2.383 4.924 ( -2.297 -3.979 0.000) 4.594 5.553 ( 6.316 10.939 0.000) 12.632 6.161 ( 12.669 21.944 0.000) 25.339 6.581 ( -1.799 -3.116 0.000) 3.598 8.386 ( 12.879 22.307 0.000) 25.758 8.578 ( 12.724 22.039 0.000) 25.449 11.227 ( 8.334 14.436 0.000) 16.669 11.616 ( 5.352 9.270 0.000) 10.704 11.956 ( 7.947 13.765 0.000) 15.894 12.302 ( 5.810 10.063 0.000) 11.620 12.418 ( 5.232 9.061 0.000) 10.463 13.026 ( 3.355 5.811 0.000) 6.710 15.047 ( 2.372 4.108 0.000) 4.744 15.271 ( -0.828 -1.434 0.000) 1.656 16.410 ( 3.583 6.207 0.000) 7.167 17.086 ( 5.298 9.176 0.000) 10.596 18.032 ( -7.606 -13.174 0.000) 15.212 18.985 ( -7.738 -13.402 0.000) 15.475 ======================= Grid point 83 (34/120) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 2.126 8.083 0.000) 8.358 2.757 ( 2.705 7.975 0.000) 8.421 3.287 ( 3.311 1.920 0.000) 3.827 3.394 ( 12.006 16.591 0.000) 20.479 3.442 ( 3.244 1.738 0.000) 3.680 4.696 ( -1.191 -2.675 0.000) 2.928 4.822 ( -2.977 -5.408 0.000) 6.174 5.523 ( -6.844 -10.024 0.000) 12.138 6.574 ( 4.139 28.567 0.000) 28.865 6.708 ( 1.177 23.226 0.000) 23.256 8.794 ( 15.869 7.768 0.000) 17.668 8.986 ( 15.721 8.213 0.000) 17.738 11.423 ( -7.461 24.885 0.000) 25.979 11.731 ( -3.871 14.756 0.000) 15.256 12.291 ( 17.511 3.953 0.000) 17.951 12.396 ( -3.793 8.720 0.000) 9.509 12.762 ( 21.435 3.086 0.000) 21.656 13.129 ( 4.316 1.471 0.000) 4.560 15.082 ( -3.012 4.678 0.000) 5.564 15.214 ( -7.296 5.269 0.000) 8.999 16.571 ( 8.112 4.000 0.000) 9.044 17.282 ( 7.061 7.598 0.000) 10.373 17.769 ( -7.365 -12.420 0.000) 14.440 18.712 ( -7.839 -12.775 0.000) 14.989 ======================= Grid point 84 (35/120) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -0.544 8.174 0.000) 8.192 2.867 ( 0.122 8.403 0.000) 8.404 3.352 ( 3.387 -0.941 0.000) 3.516 3.499 ( 3.247 -1.603 0.000) 3.621 3.762 ( 11.622 14.064 0.000) 18.244 4.647 ( -1.136 -2.998 0.000) 3.206 4.727 ( -1.892 -4.331 0.000) 4.726 5.240 ( -8.743 -14.322 0.000) 16.779 6.871 ( -5.582 31.994 0.000) 32.477 6.967 ( -5.988 32.569 0.000) 33.115 9.093 ( 16.273 -5.308 0.000) 17.117 9.288 ( 16.230 -4.781 0.000) 16.919 11.507 ( -13.368 28.604 0.000) 31.574 11.815 ( -6.133 19.095 0.000) 20.056 12.383 ( -3.776 2.694 0.000) 4.639 12.588 ( 12.596 0.431 0.000) 12.603 13.132 ( 17.620 -0.280 0.000) 17.622 13.215 ( 6.948 -3.947 0.000) 7.991 15.056 ( -6.137 7.100 0.000) 9.385 15.139 ( -10.639 11.820 0.000) 15.903 16.759 ( 9.317 2.176 0.000) 9.568 17.479 ( 6.883 6.332 0.000) 9.352 17.527 ( -6.141 -11.353 0.000) 12.908 18.459 ( -6.346 -11.642 0.000) 13.260 ======================= Grid point 85 (36/120) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( -3.050 7.707 0.000) 8.289 2.927 ( -2.905 8.102 0.000) 8.607 3.386 ( 2.746 -3.020 0.000) 4.081 3.526 ( 2.939 -3.849 0.000) 4.843 4.054 ( 5.544 9.891 0.000) 11.339 4.592 ( -1.095 -3.275 0.000) 3.453 4.674 ( 0.032 -2.756 0.000) 2.757 4.995 ( -2.230 -11.140 0.000) 11.361 7.024 ( -14.163 32.068 0.000) 35.057 7.125 ( -14.802 33.713 0.000) 36.820 9.251 ( 13.043 -14.634 0.000) 19.602 9.450 ( 13.043 -14.392 0.000) 19.423 11.542 ( -15.952 29.338 0.000) 33.395 11.889 ( -10.279 22.608 0.000) 24.835 12.339 ( -0.332 -2.821 0.000) 2.841 12.733 ( 4.472 -1.150 0.000) 4.617 13.283 ( 7.732 -9.303 0.000) 12.097 13.348 ( 9.363 -5.097 0.000) 10.660 15.026 ( -6.649 9.706 0.000) 11.764 15.090 ( -11.114 16.607 0.000) 19.983 16.921 ( 6.495 0.058 0.000) 6.495 17.340 ( -1.935 -9.148 0.000) 9.351 17.630 ( 2.893 4.411 0.000) 5.275 18.277 ( -1.057 -9.177 0.000) 9.238 ======================= Grid point 102 (37/120) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 3.700 6.409 0.000) 7.401 2.912 ( 4.085 7.076 0.000) 8.171 3.313 ( 0.362 0.627 0.000) 0.724 3.458 ( -0.048 -0.083 0.000) 0.096 3.729 ( 9.399 16.279 0.000) 18.798 4.642 ( -1.475 -2.555 0.000) 2.951 4.721 ( -2.462 -4.265 0.000) 4.925 5.245 ( -8.872 -15.367 0.000) 17.745 7.110 ( 13.548 23.465 0.000) 27.095 7.211 ( 13.821 23.939 0.000) 27.642 8.896 ( 1.393 2.414 0.000) 2.787 9.095 ( 1.519 2.630 0.000) 3.037 11.845 ( 9.020 15.624 0.000) 18.041 11.948 ( 4.755 8.236 0.000) 9.510 12.409 ( 4.619 8.001 0.000) 9.238 12.530 ( 0.439 0.761 0.000) 0.879 12.897 ( 6.603 11.437 0.000) 13.206 13.131 ( -0.679 -1.177 0.000) 1.359 15.150 ( 1.311 2.270 0.000) 2.621 15.304 ( 2.090 3.620 0.000) 4.180 16.678 ( 3.698 6.405 0.000) 7.396 17.448 ( 4.963 8.596 0.000) 9.926 17.523 ( -6.711 -11.623 0.000) 13.421 18.456 ( -7.050 -12.211 0.000) 14.100 ======================= Grid point 103 (38/120) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 0.196 7.070 0.000) 7.073 3.035 ( 0.810 8.005 0.000) 8.046 3.316 ( 1.243 -2.452 0.000) 2.749 3.445 ( 1.027 -3.688 0.000) 3.829 4.047 ( 8.534 13.907 0.000) 16.317 4.592 ( -1.605 -2.304 0.000) 2.808 4.654 ( -1.028 -2.772 0.000) 2.957 4.943 ( -6.864 -14.580 0.000) 16.115 7.500 ( -0.699 29.381 0.000) 29.390 7.622 ( -0.367 31.055 0.000) 31.058 8.907 ( 6.519 -12.704 0.000) 14.279 9.107 ( 6.444 -12.874 0.000) 14.397 12.051 ( -7.822 24.453 0.000) 25.674 12.112 ( 3.329 10.775 0.000) 11.277 12.452 ( -9.142 2.224 0.000) 9.409 12.598 ( 10.148 0.518 0.000) 10.161 13.088 ( 1.824 -8.525 0.000) 8.718 13.135 ( 10.309 1.311 0.000) 10.392 15.181 ( -1.863 4.966 0.000) 5.304 15.360 ( -3.244 9.251 0.000) 9.804 16.821 ( 6.031 4.036 0.000) 7.257 17.303 ( -5.076 -10.520 0.000) 11.681 17.622 ( 4.804 7.691 0.000) 9.068 18.226 ( -4.952 -11.121 0.000) 12.174 ======================= Grid point 104 (39/120) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( -3.678 6.370 0.000) 7.355 3.087 ( -4.192 7.260 0.000) 8.383 3.313 ( 2.227 -3.857 0.000) 4.454 3.432 ( 2.929 -5.073 0.000) 5.858 4.236 ( -4.323 7.488 0.000) 8.647 4.545 ( 0.556 -0.963 0.000) 1.112 4.631 ( 0.831 -1.439 0.000) 1.661 4.785 ( 5.303 -9.185 0.000) 10.606 7.650 ( -16.442 28.478 0.000) 32.883 7.785 ( -17.354 30.057 0.000) 34.707 8.895 ( 11.279 -19.536 0.000) 22.558 9.092 ( 11.537 -19.983 0.000) 23.075 12.102 ( -14.456 25.039 0.000) 28.912 12.269 ( -7.293 12.632 0.000) 14.586 12.306 ( -0.370 0.642 0.000) 0.741 12.706 ( 1.113 -1.927 0.000) 2.225 13.051 ( 7.392 -12.803 0.000) 14.783 13.238 ( 2.908 -5.037 0.000) 5.816 15.189 ( -3.395 5.881 0.000) 6.791 15.378 ( -6.217 10.768 0.000) 12.434 16.923 ( -0.080 0.139 0.000) 0.161 17.177 ( 3.681 -6.375 0.000) 7.361 17.725 ( -2.685 4.651 0.000) 5.371 18.105 ( 4.259 -7.377 0.000) 8.519 ======================= Grid point 123 (40/120) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 2.296 3.977 0.000) 4.592 3.183 ( 3.399 5.887 0.000) 6.797 3.261 ( -1.415 -2.450 0.000) 2.829 3.357 ( -2.508 -4.344 0.000) 5.016 4.322 ( 7.187 12.449 0.000) 14.375 4.556 ( -0.813 -1.408 0.000) 1.626 4.616 ( -0.547 -0.948 0.000) 1.095 4.661 ( -7.022 -12.163 0.000) 14.045 8.041 ( 12.773 22.124 0.000) 25.547 8.196 ( 13.623 23.596 0.000) 27.246 8.595 ( -9.513 -16.477 0.000) 19.026 8.783 ( -10.011 -17.339 0.000) 20.022 12.292 ( 4.302 7.451 0.000) 8.604 12.428 ( -2.441 -4.228 0.000) 4.882 12.475 ( 8.656 14.993 0.000) 17.312 12.619 ( 1.691 2.929 0.000) 3.382 12.872 ( -7.057 -12.223 0.000) 14.113 13.178 ( 1.048 1.815 0.000) 2.096 15.251 ( 1.036 1.794 0.000) 2.072 15.494 ( 2.016 3.492 0.000) 4.032 16.926 ( 3.442 5.962 0.000) 6.884 17.106 ( -4.812 -8.335 0.000) 9.625 17.788 ( 4.681 8.107 0.000) 9.361 18.014 ( -5.360 -9.284 0.000) 10.720 ======================= Grid point 379 (41/120) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( -0.000 -0.000 15.115) 15.115 0.304 ( -0.000 0.000 15.115) 15.115 0.908 ( 0.000 0.000 -13.303) 13.303 0.908 ( 0.000 0.000 -13.303) 13.303 1.570 ( 0.000 -0.000 76.925) 76.925 1.936 ( 0.000 0.000 13.363) 13.363 1.936 ( -0.000 0.000 13.363) 13.363 2.432 ( 0.000 -0.000 -7.654) 7.654 2.432 ( 0.000 0.000 -7.654) 7.654 4.538 ( -0.000 -0.000 -67.471) 67.471 7.084 ( -0.000 -0.000 48.763) 48.763 8.508 ( 0.000 0.000 -18.851) 18.851 10.463 ( 0.000 -0.000 0.122) 0.122 10.463 ( 0.000 0.000 0.122) 0.122 10.471 ( 0.000 -0.000 -0.194) 0.194 10.471 ( 0.000 0.000 -0.194) 0.194 10.788 ( 0.000 0.000 1.002) 1.002 10.788 ( 0.000 0.000 1.002) 1.002 10.837 ( 0.000 -0.000 -0.906) 0.906 10.837 ( 0.000 0.000 -0.906) 0.906 19.300 ( -0.000 -0.000 2.955) 2.955 19.504 ( 0.000 -0.000 -5.668) 5.668 20.202 ( 0.000 -0.000 6.920) 6.920 20.470 ( -0.000 0.000 -4.194) 4.194 ======================= Grid point 380 (42/120) ======================= q-point: ( 0.05 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 23.503 13.569 7.714) 28.214 1.045 ( 29.810 17.211 13.149) 36.847 1.193 ( 19.957 11.522 -13.809) 26.865 1.527 ( 31.531 18.205 -14.641) 39.243 1.654 ( 9.366 5.408 66.095) 66.974 2.003 ( 6.290 3.631 14.933) 16.606 2.183 ( 25.891 14.948 16.312) 34.057 2.515 ( 7.209 4.162 -7.610) 11.279 2.729 ( 25.437 14.686 -7.430) 30.298 4.530 ( -0.086 -0.049 -66.387) 66.387 7.045 ( -3.092 -1.785 48.406) 48.538 8.449 ( -4.934 -2.849 -18.039) 18.917 10.276 ( -7.617 -4.398 3.389) 9.426 10.509 ( -4.108 -2.372 -7.073) 8.517 10.543 ( 10.692 6.173 5.312) 13.441 10.852 ( 10.264 5.926 6.387) 13.463 10.859 ( 13.741 7.933 -7.629) 17.605 11.049 ( 12.042 6.952 -2.678) 14.161 11.195 ( 38.183 22.045 10.133) 45.239 12.450 ( 81.349 46.967 -82.756) 125.188 18.506 ( -66.755 -38.541 55.838) 95.181 18.939 ( -28.903 -16.687 0.628) 33.380 19.710 ( -8.272 -4.776 20.270) 22.408 20.384 ( -6.390 -3.689 -7.310) 10.386 ======================= Grid point 381 (43/120) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 19.467 11.239 5.684) 23.186 1.434 ( 9.319 5.381 43.007) 44.333 1.639 ( 14.916 8.612 -13.442) 21.848 1.991 ( 14.593 8.425 2.013) 16.970 2.035 ( 17.536 10.124 16.352) 26.027 2.289 ( 19.160 11.062 15.081) 26.775 2.776 ( 15.041 8.684 -7.073) 18.752 3.130 ( 44.799 25.865 4.035) 51.886 3.617 ( 47.302 27.310 -3.702) 54.745 4.588 ( 7.096 4.097 -60.026) 60.582 6.950 ( -4.816 -2.781 46.895) 47.223 8.278 ( -9.555 -5.517 -16.410) 19.774 10.120 ( -5.606 -3.236 4.519) 7.894 10.399 ( -4.371 -2.524 -6.871) 8.526 10.907 ( 19.290 11.137 5.564) 22.959 11.157 ( 14.639 8.452 5.516) 17.781 11.203 ( 16.473 9.511 -6.006) 19.947 11.366 ( 14.656 8.462 -3.139) 17.212 12.289 ( 48.733 28.136 15.342) 58.326 13.835 ( 40.860 23.591 -66.398) 81.454 17.344 ( -33.705 -19.460 47.879) 61.701 18.094 ( -39.353 -22.721 -3.144) 45.550 19.542 ( -7.578 -4.375 15.071) 17.428 20.205 ( -8.557 -4.941 -9.802) 13.918 ======================= Grid point 382 (44/120) ======================= q-point: ( 0.16 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 13.524 7.808 4.276) 16.190 1.669 ( 11.718 6.765 41.229) 43.392 1.891 ( 8.049 4.647 -7.200) 11.757 2.308 ( 12.970 7.488 -2.492) 15.183 2.425 ( 15.652 9.036 11.492) 21.417 2.855 ( 26.839 15.496 8.693) 32.188 3.206 ( 20.866 12.047 -5.679) 24.754 3.919 ( 18.488 10.674 -26.043) 33.674 4.795 ( 49.949 28.838 -2.279) 57.721 5.046 ( 34.594 19.973 -27.797) 48.666 6.834 ( -4.382 -2.530 42.491) 42.791 8.005 ( -13.402 -7.738 -13.977) 20.853 10.011 ( -3.774 -2.179 5.168) 6.761 10.313 ( -2.963 -1.710 -6.850) 7.656 11.407 ( 22.489 12.984 4.122) 26.293 11.519 ( 15.831 9.140 5.048) 18.964 11.610 ( 17.377 10.032 -3.775) 20.417 11.727 ( 15.871 9.163 -3.338) 18.628 13.330 ( 38.235 22.075 14.654) 46.518 14.538 ( 20.678 11.938 -40.495) 47.010 16.792 ( -15.006 -8.664 22.454) 28.362 17.235 ( -31.330 -18.089 -2.724) 36.279 19.341 ( -9.446 -5.453 14.954) 18.509 19.988 ( -9.797 -5.656 -10.225) 15.249 ======================= Grid point 383 (45/120) ======================= q-point: ( 0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 9.672 5.584 3.003) 11.566 1.991 ( 15.410 8.897 30.916) 35.670 2.058 ( 6.464 3.732 -3.914) 8.428 2.605 ( 12.185 7.035 -2.866) 14.358 2.775 ( 14.160 8.175 9.073) 18.699 3.486 ( 26.157 15.102 5.100) 30.631 3.721 ( 22.268 12.856 -4.158) 26.046 4.149 ( 5.226 3.017 -41.664) 42.099 5.760 ( 27.036 15.609 8.481) 32.350 6.066 ( 46.385 26.780 -7.960) 54.149 6.842 ( 9.943 5.741 27.079) 29.412 7.673 ( -13.616 -7.861 -10.290) 18.790 9.940 ( -2.293 -1.324 5.607) 6.200 10.258 ( -1.684 -0.972 -6.939) 7.206 11.890 ( 15.526 8.964 4.855) 18.574 11.933 ( 21.748 12.556 1.714) 25.171 11.992 ( 14.826 8.560 -0.603) 17.131 12.100 ( 15.605 9.010 -3.486) 18.353 14.050 ( 22.891 13.216 10.893) 28.589 14.832 ( 4.591 2.651 -20.864) 21.527 16.596 ( -2.486 -1.435 3.068) 4.202 16.704 ( -12.813 -7.397 -0.792) 14.816 19.103 ( -10.711 -6.184 15.730) 20.010 19.746 ( -10.794 -6.232 -10.033) 16.000 ======================= Grid point 384 (46/120) ======================= q-point: ( 0.26 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 7.397 4.271 2.156) 8.809 2.200 ( 5.693 3.287 -2.494) 7.031 2.378 ( 17.243 9.955 20.866) 28.841 2.878 ( 11.040 6.374 -3.117) 13.124 3.089 ( 12.494 7.213 8.398) 16.693 4.064 ( 22.774 13.149 3.330) 26.507 4.226 ( 20.281 11.709 -2.995) 23.609 4.246 ( 3.535 2.041 -39.454) 39.665 5.956 ( -5.013 -2.894 28.179) 28.767 6.829 ( 3.622 2.091 -14.535) 15.125 7.408 ( 35.232 20.341 8.370) 41.534 7.658 ( 24.113 13.922 -3.020) 28.007 9.901 ( -1.123 -0.649 5.951) 6.091 10.232 ( -0.550 -0.317 -7.071) 7.099 12.238 ( 13.965 8.063 4.751) 16.810 12.296 ( 11.545 6.665 3.202) 13.710 12.420 ( 19.275 11.128 -1.188) 22.288 12.450 ( 13.964 8.062 -3.581) 16.517 14.418 ( 9.098 5.253 5.954) 12.076 14.803 ( -5.346 -3.087 -7.677) 9.851 16.560 ( 1.036 0.598 -0.394) 1.259 16.688 ( 7.068 4.081 -7.176) 10.867 18.843 ( -11.354 -6.555 16.625) 21.172 19.482 ( -11.667 -6.736 -9.649) 16.571 ======================= Grid point 385 (47/120) ======================= q-point: ( 0.32 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 5.673 3.276 1.673) 6.761 2.324 ( 4.810 2.777 -1.825) 5.846 2.788 ( 17.387 10.038 12.204) 23.495 3.120 ( 9.518 5.495 -2.877) 11.361 3.361 ( 10.689 6.171 8.789) 15.152 4.326 ( 3.348 1.933 -32.970) 33.196 4.547 ( 18.232 10.526 2.250) 21.172 4.660 ( 16.434 9.488 -2.136) 19.097 5.738 ( -11.653 -6.728 26.711) 29.909 6.533 ( -19.023 -10.983 -10.810) 24.482 8.320 ( 38.268 22.094 3.002) 44.289 8.457 ( 36.118 20.853 -2.378) 41.773 9.885 ( -0.244 -0.141 6.289) 6.295 10.231 ( 0.409 0.236 -7.261) 7.277 12.539 ( 11.461 6.617 4.643) 14.025 12.550 ( 10.517 6.072 6.427) 13.740 12.748 ( 11.321 6.536 -3.598) 13.558 12.838 ( 16.238 9.375 -4.153) 19.205 14.507 ( -1.208 -0.697 1.359) 1.947 14.653 ( -6.293 -3.633 -0.727) 7.303 16.656 ( 6.165 3.559 0.604) 7.144 16.894 ( 9.448 5.455 -11.483) 15.839 18.575 ( -11.316 -6.534 17.393) 21.754 19.201 ( -12.139 -7.008 -9.088) 16.705 ======================= Grid point 386 (48/120) ======================= q-point: ( 0.37 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 4.067 2.348 1.431) 4.910 2.424 ( 3.674 2.121 -1.511) 4.504 3.180 ( 15.488 8.942 3.924) 18.309 3.322 ( 7.552 4.360 -2.010) 8.949 3.595 ( 9.524 5.499 10.711) 15.351 4.406 ( 3.474 2.006 -25.432) 25.746 4.916 ( 13.135 7.584 1.473) 15.239 4.992 ( 11.764 6.792 -1.470) 13.663 5.453 ( -12.068 -6.967 21.173) 25.347 6.064 ( -20.057 -11.580 -7.941) 24.483 9.138 ( 30.736 17.745 1.837) 35.538 9.245 ( 30.108 17.383 -2.335) 34.844 9.886 ( 0.293 0.169 6.651) 6.660 10.249 ( 0.996 0.575 -7.512) 7.599 12.773 ( 8.391 4.845 4.507) 10.686 12.804 ( 11.240 6.489 7.463) 14.971 12.977 ( 8.152 4.707 -3.540) 10.057 13.183 ( 13.163 7.600 -6.570) 16.558 14.379 ( -8.373 -4.834 1.822) 9.839 14.528 ( -5.078 -2.932 0.625) 5.896 16.817 ( 7.097 4.097 1.016) 8.258 17.101 ( 7.705 4.449 -13.461) 16.136 18.320 ( -10.157 -5.864 18.086) 21.556 18.919 ( -11.610 -6.703 -8.304) 15.770 ======================= Grid point 387 (49/120) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 2.457 1.419 1.327) 3.133 2.495 ( 2.306 1.331 -1.379) 2.998 3.463 ( 5.835 3.369 -1.054) 6.820 3.490 ( 8.663 5.002 -3.031) 10.453 3.827 ( 10.455 6.036 13.148) 17.850 4.490 ( 3.674 2.121 -18.104) 18.595 5.163 ( 7.862 4.539 0.910) 9.124 5.192 ( -9.772 -5.642 14.820) 18.627 5.211 ( 6.944 4.009 -0.980) 8.078 5.616 ( -17.476 -10.090 -5.486) 20.912 9.741 ( 20.161 11.640 1.569) 23.333 9.842 ( 20.165 11.642 -2.383) 23.406 9.896 ( 0.422 0.244 6.990) 7.007 10.273 ( 0.991 0.572 -7.764) 7.848 12.931 ( 5.072 2.929 4.370) 7.307 13.072 ( 11.235 6.486 5.804) 14.212 13.130 ( 4.849 2.800 -3.448) 6.576 13.453 ( 9.623 5.556 -8.561) 14.027 14.161 ( -9.645 -5.568 5.890) 12.599 14.396 ( -5.951 -3.436 0.315) 6.879 16.977 ( 6.289 3.631 0.411) 7.274 17.243 ( 4.135 2.388 -14.321) 15.096 18.113 ( -7.014 -4.050 18.489) 20.186 18.670 ( -9.221 -5.324 -7.303) 12.911 ======================= Grid point 388 (50/120) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 0.823 0.475 1.292) 1.604 2.532 ( 0.786 0.454 -1.333) 1.613 3.546 ( 1.751 1.011 0.114) 2.025 3.626 ( 2.684 1.550 -4.621) 5.564 4.049 ( 6.462 3.731 11.641) 13.827 4.567 ( 2.326 1.343 -12.552) 12.836 5.018 ( -4.272 -2.466 9.392) 10.608 5.286 ( 2.609 1.507 0.601) 3.072 5.290 ( -8.629 -4.982 -3.576) 10.586 5.319 ( 2.280 1.316 -0.711) 2.727 9.903 ( 0.190 0.110 7.200) 7.203 10.065 ( 7.095 4.096 1.569) 8.341 10.168 ( 7.186 4.149 -2.467) 8.656 10.291 ( 0.411 0.237 -7.925) 7.940 13.010 ( 1.692 0.977 4.282) 4.707 13.206 ( 1.601 0.924 -3.382) 3.855 13.298 ( 6.539 3.775 1.930) 7.793 13.618 ( 3.840 2.217 -10.900) 11.767 13.964 ( -5.680 -3.279 11.451) 13.197 14.277 ( -3.269 -1.887 1.022) 3.911 17.097 ( 3.309 1.910 -0.878) 3.920 17.291 ( 0.347 0.200 -13.252) 13.258 18.005 ( -2.183 -1.260 17.676) 17.855 18.510 ( -3.815 -2.202 -6.385) 7.757 ======================= Grid point 399 (51/120) ======================= q-point: ( 0.05 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 12.637 21.887 5.995) 25.975 1.364 ( 6.266 10.853 37.084) 39.144 1.549 ( 10.537 18.251 -13.227) 24.881 1.904 ( 9.000 15.588 -8.271) 19.809 1.905 ( 10.239 17.735 32.676) 38.563 2.194 ( 9.530 16.506 16.310) 25.085 2.695 ( 7.905 13.691 -7.321) 17.422 2.834 ( 25.871 44.810 8.207) 52.389 3.324 ( 24.650 42.695 -4.579) 49.512 4.554 ( 2.105 3.647 -63.024) 63.164 6.979 ( -2.604 -4.511 47.496) 47.781 8.334 ( -4.835 -8.375 -16.927) 19.495 10.283 ( -0.280 -0.484 3.594) 3.637 10.463 ( 1.656 2.869 -2.000) 3.870 10.626 ( 1.892 3.278 2.393) 4.478 10.884 ( 3.866 6.696 -6.423) 10.052 11.199 ( 11.244 19.476 4.358) 22.907 11.375 ( 10.554 18.281 -3.217) 21.353 11.970 ( 28.617 49.566 15.067) 59.183 13.556 ( 28.495 49.354 -73.959) 93.368 17.579 ( -23.768 -41.168 54.447) 72.278 18.339 ( -22.418 -38.829 -2.448) 44.902 19.588 ( -4.100 -7.102 15.521) 17.554 20.257 ( -4.699 -8.139 -9.421) 13.307 ======================= Grid point 400 (52/120) ======================= q-point: ( 0.11 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 10.785 15.134 5.082) 19.266 1.570 ( 8.147 8.444 42.580) 44.168 1.831 ( 6.600 8.906 -7.845) 13.580 2.198 ( 9.807 11.203 -3.563) 15.309 2.281 ( 12.935 13.662 14.070) 23.493 2.679 ( 18.662 26.377 10.716) 34.042 3.066 ( 14.311 19.534 -6.302) 25.022 3.702 ( 23.574 25.392 -11.943) 36.649 4.355 ( 39.129 43.169 -2.450) 58.315 4.790 ( 17.226 18.474 -43.599) 50.387 6.871 ( -3.846 -4.671 44.651) 45.059 8.111 ( -9.245 -10.785 -14.944) 20.618 10.203 ( -11.383 9.858 4.643) 15.758 10.483 ( -8.113 9.000 -6.972) 13.980 10.868 ( 25.254 -3.445 6.854) 26.393 11.171 ( 23.445 -2.351 -5.651) 24.231 11.598 ( 9.098 23.404 3.122) 25.303 11.734 ( 8.871 18.370 -2.394) 20.540 12.999 ( 32.942 38.896 15.838) 53.375 14.357 ( 20.316 25.163 -48.884) 58.614 16.939 ( -15.578 -18.088 30.966) 39.099 17.508 ( -27.132 -32.111 -3.185) 42.160 19.417 ( -6.685 -7.774 14.824) 18.025 20.068 ( -7.110 -8.245 -10.199) 14.918 ======================= Grid point 401 (53/120) ======================= q-point: ( 0.16 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 8.221 10.587 5.697) 14.565 1.847 ( 11.848 10.590 32.133) 35.847 2.008 ( 5.258 6.562 -3.947) 9.288 2.483 ( 10.603 9.286 -3.055) 14.422 2.632 ( 12.706 11.043 9.909) 19.534 3.308 ( 19.838 28.025 6.077) 34.869 3.562 ( 16.789 22.212 -5.213) 28.327 4.090 ( 7.024 6.691 -37.751) 38.977 5.441 ( 33.638 32.185 -1.476) 46.578 5.585 ( 40.334 31.965 -9.939) 52.415 6.787 ( 0.375 -1.038 36.116) 36.132 7.799 ( -12.159 -12.373 -12.048) 21.121 10.116 ( -10.823 11.721 5.349) 16.827 10.426 ( -9.808 11.934 -7.011) 16.964 11.337 ( 31.045 -4.633 5.942) 31.946 11.601 ( 26.763 -1.859 -4.628) 27.223 11.989 ( 8.926 21.845 1.591) 23.651 12.050 ( 8.146 13.686 -0.875) 15.951 13.841 ( 23.612 26.817 13.021) 38.030 14.807 ( 8.272 13.727 -28.267) 32.494 16.630 ( -5.788 -6.517 9.802) 13.117 16.836 ( -17.009 -19.606 -1.139) 25.981 19.199 ( -8.540 -8.416 15.393) 19.512 19.843 ( -8.649 -8.441 -10.153) 15.784 ======================= Grid point 402 (54/120) ======================= q-point: ( 0.21 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 6.034 8.335 2.368) 10.559 2.156 ( 5.160 6.049 -1.978) 8.194 2.203 ( 14.487 11.579 23.951) 30.292 2.756 ( 10.541 7.626 -3.192) 13.396 2.952 ( 12.012 9.036 8.673) 17.354 3.916 ( 17.170 26.038 3.347) 31.368 4.062 ( 14.604 16.995 -10.623) 24.799 4.242 ( 4.691 9.509 -32.970) 34.633 5.979 ( 3.372 4.838 22.732) 23.484 6.610 ( 33.443 24.480 -10.209) 42.684 7.066 ( 24.435 16.180 12.428) 31.833 7.510 ( -1.704 -6.119 -6.259) 8.917 10.061 ( -9.560 12.633 5.762) 16.858 10.386 ( -8.989 12.945 -7.078) 17.276 11.832 ( 28.753 -2.946 5.149) 29.358 12.049 ( 23.745 1.482 -2.894) 23.966 12.292 ( 8.385 6.619 0.944) 10.724 12.358 ( 10.040 16.965 -0.565) 19.721 14.362 ( 10.488 16.812 8.772) 21.670 14.927 ( -5.406 6.653 -12.787) 15.395 16.526 ( -1.017 -6.648 -0.409) 6.737 16.610 ( 3.945 -0.054 -3.873) 5.529 18.950 ( -9.647 -8.787 16.295) 20.876 19.593 ( -9.833 -8.761 -9.851) 16.446 ======================= Grid point 403 (55/120) ======================= q-point: ( 0.26 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 4.489 6.962 1.719) 8.460 2.292 ( 3.869 5.621 -1.921) 7.089 2.599 ( 16.276 11.584 15.700) 25.409 3.006 ( 9.853 6.052 -3.127) 11.978 3.237 ( 10.864 7.181 8.604) 15.608 4.261 ( 5.224 1.718 -32.567) 33.028 4.457 ( 12.867 23.755 1.079) 27.038 4.589 ( 10.625 21.965 -3.846) 24.701 5.869 ( -10.040 -5.166 27.911) 30.108 6.732 ( -15.240 -9.434 -12.660) 21.944 7.852 ( 39.181 22.030 4.505) 45.175 8.019 ( 36.109 19.615 -2.352) 41.160 10.034 ( -8.530 13.345 6.068) 16.961 10.372 ( -7.947 13.555 -7.199) 17.284 12.264 ( 21.684 -0.767 4.372) 22.134 12.432 ( 12.480 6.345 5.570) 15.068 12.515 ( 16.666 -0.568 -3.602) 17.060 12.698 ( 12.013 11.881 -3.101) 17.178 14.576 ( -0.711 9.842 4.025) 10.658 14.819 ( -11.372 4.319 -3.703) 12.716 16.553 ( 7.001 -0.963 0.466) 7.082 16.769 ( 9.855 3.768 -10.505) 14.889 18.685 ( -10.066 -8.846 17.138) 21.755 19.321 ( -10.683 -9.049 -9.386) 16.855 ======================= Grid point 404 (56/120) ======================= q-point: ( 0.32 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 3.005 5.906 1.426) 6.779 2.406 ( 2.776 5.184 -1.543) 6.079 2.999 ( 15.940 10.472 7.491) 20.491 3.223 ( 8.578 4.479 -2.497) 9.994 3.482 ( 9.697 5.695 9.749) 14.883 4.352 ( 4.124 1.040 -28.087) 28.407 4.875 ( 8.466 20.509 1.503) 22.238 4.957 ( 7.255 18.387 -1.268) 19.807 5.609 ( -12.412 -5.014 22.943) 26.563 6.294 ( -19.551 -11.997 -9.132) 24.689 8.724 ( 35.543 17.202 2.239) 39.551 8.844 ( 34.362 16.769 -2.419) 38.312 10.029 ( -7.841 13.923 6.374) 17.204 10.380 ( -7.066 13.978 -7.379) 17.314 12.562 ( 13.791 -1.675 4.059) 14.473 12.655 ( 11.086 0.976 6.635) 12.956 12.851 ( 15.436 6.220 -3.092) 16.927 13.026 ( 13.450 8.252 -4.747) 16.478 14.555 ( -10.280 5.165 0.798) 11.532 14.663 ( -9.967 3.906 0.826) 10.736 16.704 ( 8.958 1.391 1.088) 9.130 16.987 ( 9.773 3.662 -13.057) 16.715 18.422 ( -9.616 -8.377 17.864) 21.949 19.038 ( -10.818 -8.968 -8.710) 16.532 ======================= Grid point 405 (57/120) ======================= q-point: ( 0.37 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 1.469 4.931 1.308) 5.309 2.493 ( 1.435 4.568 -1.378) 4.982 3.349 ( 12.335 7.216 -0.612) 14.304 3.397 ( 6.936 3.047 -1.450) 7.714 3.707 ( 9.875 5.553 12.465) 16.845 4.435 ( 4.179 1.051 -20.968) 21.406 5.142 ( 1.910 6.889 4.956) 8.699 5.202 ( 2.557 13.367 1.086) 13.652 5.389 ( -9.678 7.135 11.158) 16.404 5.838 ( -18.945 -9.537 -6.373) 22.147 9.425 ( 27.502 10.153 1.697) 29.365 9.531 ( 27.031 10.428 -2.453) 29.076 10.039 ( -7.449 14.406 6.700) 17.548 10.404 ( -6.646 14.265 -7.593) 17.473 12.752 ( 12.676 -5.934 3.709) 14.480 12.832 ( 8.974 -1.607 3.488) 9.761 13.165 ( 10.048 11.493 -0.952) 15.295 13.329 ( 11.939 6.628 -5.364) 14.671 14.363 ( -14.653 3.005 3.327) 15.323 14.532 ( -9.642 3.014 0.344) 10.108 16.877 ( 8.354 1.983 0.917) 8.635 17.168 ( 6.970 2.217 -14.400) 16.151 18.188 ( -7.673 -6.921 18.480) 21.172 18.768 ( -9.560 -8.105 -7.781) 14.752 ======================= Grid point 406 (58/120) ======================= q-point: ( 0.42 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.119 3.972 1.274) 4.173 2.548 ( -0.084 3.793 -1.316) 4.016 3.505 ( 3.982 0.938 -0.251) 4.099 3.569 ( 5.926 2.482 -4.569) 7.884 3.949 ( 9.962 5.845 12.461) 16.990 4.518 ( 4.001 0.692 -14.374) 14.937 5.047 ( -4.917 -6.541 10.712) 13.480 5.312 ( -3.191 0.876 -2.149) 3.946 5.436 ( -4.958 16.679 0.366) 17.404 5.499 ( -12.861 6.783 -1.937) 14.669 9.879 ( 16.484 1.988 1.543) 16.675 9.966 ( 10.894 4.108 -0.659) 11.662 10.074 ( -2.149 13.157 5.071) 14.264 10.432 ( -6.872 14.364 -7.704) 17.689 12.885 ( 11.499 -10.277 2.069) 15.561 12.934 ( 6.020 -4.283 1.862) 7.619 13.438 ( 5.523 14.555 -1.320) 15.624 13.564 ( 7.487 4.948 -5.950) 10.767 14.129 ( -14.441 2.784 7.859) 16.675 14.393 ( -8.996 3.256 0.047) 9.568 17.028 ( 6.379 1.474 -0.205) 6.551 17.265 ( 2.715 -0.127 -14.181) 14.439 18.029 ( -3.606 -4.098 18.214) 19.014 18.554 ( -5.863 -5.915 -6.701) 10.689 ======================= Grid point 407 (59/120) ======================= q-point: ( 0.47 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -1.744 3.020 1.269) 3.711 2.566 ( -1.679 2.907 -1.301) 3.601 3.545 ( 0.638 -1.105 0.262) 1.302 3.631 ( 0.558 -0.967 -4.543) 4.678 4.090 ( -0.086 0.149 10.861) 10.863 4.565 ( 0.837 -1.450 -11.108) 11.234 4.958 ( 1.530 -2.649 8.254) 8.802 5.211 ( 1.263 -2.188 -3.702) 4.482 5.475 ( -9.122 15.800 0.282) 18.246 5.483 ( -8.109 14.046 0.007) 16.219 10.030 ( -5.705 9.881 5.187) 12.533 10.035 ( 3.531 -6.116 1.419) 7.203 10.178 ( 0.625 -1.083 -0.729) 1.448 10.447 ( -7.965 13.796 -7.635) 17.666 12.938 ( 8.563 -14.832 1.277) 17.174 12.962 ( 2.864 -4.960 1.369) 5.889 13.596 ( -5.970 10.340 -4.547) 12.776 13.661 ( -0.585 1.013 -7.360) 7.452 13.982 ( -4.377 7.581 13.612) 16.184 14.321 ( -3.715 6.435 0.225) 7.434 17.103 ( 0.837 -1.450 -1.183) 2.050 17.279 ( 0.759 -1.315 -12.871) 12.961 17.979 ( 0.743 -1.286 17.223) 17.287 18.467 ( 1.106 -1.915 -6.105) 6.493 ======================= Grid point 420 (60/120) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 7.532 13.046 35.551) 38.611 1.802 ( 7.189 12.452 3.223) 14.735 1.997 ( 4.462 7.728 -3.388) 9.545 2.434 ( 6.869 11.897 -3.594) 14.200 2.572 ( 8.418 14.581 10.597) 19.894 3.292 ( 18.562 32.151 6.420) 37.676 3.537 ( 14.680 25.427 -5.959) 29.959 4.056 ( 6.211 10.757 -34.014) 36.211 5.306 ( 28.151 48.759 -2.154) 56.343 5.371 ( 20.442 35.407 -14.603) 43.414 6.781 ( -1.725 -2.987 38.464) 38.619 7.844 ( -8.798 -15.239 -12.588) 21.636 10.404 ( 3.500 6.062 4.502) 8.323 10.666 ( 4.279 7.411 -6.602) 10.808 10.925 ( 6.160 10.670 7.204) 14.272 11.235 ( 6.254 10.832 -5.801) 13.787 12.025 ( 10.722 18.571 0.771) 21.458 12.049 ( 7.193 12.459 -0.297) 14.390 13.769 ( 20.125 34.858 13.991) 42.613 14.806 ( 10.525 18.230 -31.254) 37.682 16.651 ( -5.626 -9.744 12.526) 16.837 16.888 ( -15.458 -26.774 -1.135) 30.936 19.232 ( -5.943 -10.294 15.285) 19.363 19.877 ( -5.991 -10.376 -10.194) 15.731 ======================= Grid point 421 (61/120) ======================= q-point: ( 0.16 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 5.430 10.373 2.532) 11.979 2.092 ( 10.917 13.259 23.130) 28.809 2.154 ( 4.758 7.953 0.832) 9.304 2.676 ( 8.042 9.571 -3.512) 12.985 2.864 ( 9.456 11.563 9.165) 17.524 3.937 ( 16.048 32.080 3.260) 36.018 4.017 ( 11.237 17.324 -17.436) 27.026 4.265 ( 7.561 15.085 -25.279) 30.394 5.963 ( 9.126 15.327 13.391) 22.305 6.302 ( 33.051 36.796 -4.746) 49.687 6.887 ( 13.419 14.473 17.049) 26.081 7.513 ( -9.428 -15.132 -8.465) 19.737 10.437 ( -11.244 18.105 5.279) 21.956 10.745 ( -9.125 17.731 -7.301) 21.236 11.295 ( 26.263 1.408 6.888) 27.188 11.596 ( 24.552 2.173 -5.472) 25.249 12.246 ( 4.740 6.178 2.727) 8.250 12.362 ( 8.428 15.083 -1.634) 17.355 14.366 ( 13.081 23.552 10.893) 29.060 15.068 ( 1.439 11.168 -17.042) 20.427 16.483 ( -5.927 -12.899 0.805) 14.218 16.554 ( 0.864 -1.925 -1.976) 2.891 19.004 ( -7.672 -10.655 16.135) 20.802 19.649 ( -7.708 -10.567 -9.970) 16.446 ======================= Grid point 422 (62/120) ======================= q-point: ( 0.21 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 4.021 9.161 1.583) 10.130 2.293 ( 3.795 7.359 -1.674) 8.448 2.461 ( 13.514 13.621 17.736) 26.129 2.909 ( 8.502 7.257 -3.406) 11.686 3.136 ( 9.482 8.845 8.886) 15.720 4.204 ( 4.155 3.502 -33.850) 34.284 4.527 ( 12.345 30.871 2.242) 33.323 4.671 ( 9.839 26.295 -3.998) 28.359 5.986 ( -7.402 -2.436 26.854) 27.962 6.870 ( -7.001 -2.777 -15.153) 16.922 7.446 ( 29.551 21.618 6.647) 37.213 7.618 ( 30.399 18.663 -1.650) 35.709 10.420 ( -13.231 21.610 5.730) 25.978 10.748 ( -12.503 21.500 -7.336) 25.930 11.797 ( 28.503 -0.306 5.726) 29.074 12.076 ( 26.789 1.068 -5.309) 27.331 12.364 ( 4.855 1.989 6.535) 8.381 12.639 ( 8.269 11.004 -3.944) 14.318 14.700 ( 2.514 15.476 7.121) 17.220 15.085 ( -9.479 8.029 -6.977) 14.247 16.404 ( 5.814 -4.536 1.271) 7.483 16.642 ( 7.618 2.876 -10.291) 13.123 18.750 ( -8.613 -10.760 17.033) 21.911 19.393 ( -8.970 -10.825 -9.599) 17.023 ======================= Grid point 423 (63/120) ======================= q-point: ( 0.26 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 2.558 8.360 1.265) 8.834 2.425 ( 2.605 7.300 -1.380) 7.873 2.843 ( 14.474 12.269 9.677) 21.300 3.120 ( 8.283 5.069 -2.875) 10.127 3.377 ( 9.043 6.562 9.629) 14.749 4.294 ( 3.653 1.647 -29.842) 30.110 4.993 ( 6.584 26.261 2.229) 27.166 5.064 ( 5.876 22.370 0.423) 23.133 5.792 ( -11.084 0.167 21.712) 24.378 6.508 ( -17.923 -11.242 -10.175) 23.476 8.271 ( 35.196 18.670 2.837) 39.943 8.408 ( 33.938 17.918 -2.507) 38.459 10.415 ( -13.213 23.160 5.933) 27.316 10.752 ( -12.553 22.687 -7.340) 26.947 12.245 ( 21.558 -0.900 3.760) 21.901 12.445 ( 11.765 -3.752 2.913) 12.688 12.577 ( 19.845 6.502 1.526) 20.939 12.893 ( 10.298 7.729 -4.963) 13.799 14.792 ( -6.424 10.629 3.224) 12.831 14.947 ( -13.945 7.391 -1.332) 15.839 16.533 ( 10.417 -0.692 1.513) 10.549 16.842 ( 10.277 3.519 -13.510) 17.336 18.488 ( -8.708 -10.428 17.826) 22.413 19.117 ( -9.636 -10.870 -9.026) 17.102 ======================= Grid point 424 (64/120) ======================= q-point: ( 0.32 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 0.983 7.597 1.174) 7.749 2.531 ( 1.167 7.039 -1.264) 7.246 3.204 ( 13.212 9.321 1.600) 16.248 3.300 ( 7.375 3.055 -1.855) 8.195 3.595 ( 9.102 5.541 11.867) 15.949 4.373 ( 3.820 1.098 -23.174) 23.512 5.193 ( -1.877 2.034 10.723) 11.074 5.345 ( 1.334 18.604 -0.249) 18.653 5.690 ( -9.143 18.494 8.095) 22.162 6.095 ( -18.252 -4.354 -6.669) 19.915 9.007 ( 30.786 10.382 1.995) 32.550 9.126 ( 30.212 10.649 -2.627) 32.141 10.424 ( -13.023 24.000 6.114) 27.982 10.769 ( -12.005 23.141 -7.398) 27.099 12.490 ( 10.831 -4.517 3.765) 12.325 12.632 ( 12.158 -1.883 2.781) 12.613 12.995 ( 18.592 6.813 -0.465) 19.806 13.169 ( 12.921 5.829 -3.419) 14.582 14.700 ( -14.866 8.667 1.274) 17.255 14.782 ( -12.370 7.215 1.292) 14.379 16.723 ( 10.527 0.636 1.457) 10.646 17.047 ( 9.061 2.412 -14.943) 17.641 18.240 ( -7.618 -9.266 18.515) 22.062 18.840 ( -9.262 -10.346 -8.175) 16.114 ======================= Grid point 425 (65/120) ======================= q-point: ( 0.37 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -0.655 6.776 1.187) 6.910 2.607 ( -0.473 6.511 -1.237) 6.644 3.429 ( 5.659 1.110 -0.735) 5.813 3.474 ( 8.236 3.750 -4.128) 9.947 3.829 ( 10.578 6.677 13.126) 18.132 4.452 ( 4.041 0.718 -16.336) 16.844 5.070 ( -5.555 -7.194 12.172) 15.191 5.385 ( -6.447 -4.019 -3.412) 8.328 5.786 ( -8.805 26.398 1.431) 27.864 5.874 ( -13.682 19.341 -1.885) 23.766 9.546 ( 22.838 1.727 1.833) 22.976 9.664 ( 22.585 2.484 -2.770) 22.889 10.442 ( -12.940 24.282 6.344) 28.237 10.796 ( -11.787 23.214 -7.532) 27.103 12.603 ( 9.274 -7.545 3.981) 12.601 12.780 ( 7.546 -3.146 -1.083) 8.247 13.356 ( 14.461 6.164 -0.223) 15.722 13.442 ( 11.461 4.053 -1.347) 12.231 14.496 ( -17.802 10.046 3.625) 20.760 14.642 ( -12.110 7.663 0.192) 14.333 16.904 ( 8.932 0.761 0.602) 8.985 17.193 ( 5.465 0.267 -15.327) 16.275 18.047 ( -4.632 -6.717 18.662) 20.368 18.594 ( -7.076 -8.877 -7.029) 13.352 ======================= Grid point 426 (66/120) ======================= q-point: ( 0.42 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -2.307 5.886 1.220) 6.438 2.646 ( -2.193 5.738 -1.236) 6.266 3.503 ( 2.787 -1.131 0.194) 3.014 3.589 ( 3.292 -0.503 -4.517) 5.612 4.057 ( 6.213 4.507 10.485) 12.994 4.520 ( 2.827 -0.538 -10.905) 11.278 4.923 ( -2.260 -5.525 8.608) 10.475 5.189 ( -4.074 -7.469 -3.776) 9.308 5.869 ( -12.069 25.234 0.632) 27.979 5.895 ( -13.340 26.128 -0.415) 29.339 9.831 ( 12.030 -6.553 1.837) 13.822 9.952 ( 11.486 -5.467 -2.898) 13.046 10.458 ( -13.081 23.749 6.507) 27.883 10.819 ( -12.352 22.754 -7.628) 26.991 12.663 ( 7.692 -10.264 3.427) 13.276 12.843 ( 4.412 -4.812 -2.609) 7.031 13.604 ( 8.160 0.992 -1.122) 8.296 13.623 ( 5.701 0.098 -0.292) 5.710 14.316 ( -15.879 15.670 6.258) 23.170 14.533 ( -9.780 10.339 -0.533) 14.242 17.037 ( 5.266 -0.654 -0.865) 5.377 17.240 ( 1.565 -2.241 -13.527) 13.800 17.952 ( -0.405 -3.334 17.167) 17.493 18.434 ( -1.779 -5.840 -5.920) 8.504 ======================= Grid point 440 (67/120) ======================= q-point: ( 0.16 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 5.211 9.025 1.446) 10.521 2.298 ( 4.495 7.786 -1.218) 9.073 2.410 ( 9.270 16.056 18.157) 25.951 2.868 ( 5.320 9.215 -3.589) 11.230 3.095 ( 6.353 11.003 9.133) 15.647 4.185 ( 2.573 4.457 -34.909) 35.286 4.588 ( 17.437 30.201 2.700) 34.978 4.725 ( 14.143 24.496 -2.843) 28.428 6.050 ( -1.839 -3.185 25.514) 25.777 6.908 ( 4.525 7.837 -15.299) 17.775 7.327 ( 6.893 11.939 5.149) 14.716 7.395 ( 18.268 31.642 0.442) 36.540 10.757 ( 6.368 11.029 5.174) 13.746 11.062 ( 6.664 11.542 -7.639) 15.362 11.446 ( 8.243 14.278 6.797) 17.833 11.740 ( 7.687 13.315 -5.624) 16.371 12.332 ( 1.858 3.218 6.768) 7.721 12.623 ( 6.333 10.969 -4.419) 13.414 14.763 ( 8.578 14.857 8.555) 19.170 15.228 ( 2.229 3.861 -8.941) 9.991 16.314 ( -1.616 -2.798 2.318) 3.976 16.585 ( 2.624 4.545 -10.418) 11.665 18.771 ( -6.978 -12.087 17.007) 22.001 19.417 ( -7.050 -12.210 -9.678) 17.102 ======================= Grid point 441 (68/120) ======================= q-point: ( 0.21 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 3.642 8.856 1.091) 9.637 2.450 ( 3.654 7.852 -1.082) 8.728 2.750 ( 11.243 14.559 10.545) 21.203 3.049 ( 6.046 6.484 -3.158) 9.412 3.309 ( 6.847 8.171 9.912) 14.556 4.261 ( 2.430 2.527 -31.069) 31.266 5.125 ( 7.787 22.406 3.824) 24.027 5.154 ( 10.079 21.345 2.575) 23.745 5.968 ( -4.642 3.683 18.757) 19.671 6.674 ( -12.962 -11.948 -11.035) 20.797 7.933 ( 25.644 24.578 3.401) 35.683 8.078 ( 25.167 23.870 -2.378) 34.767 10.887 ( -9.270 22.696 5.291) 25.081 11.201 ( -8.338 21.053 -7.628) 23.894 11.836 ( 22.365 4.924 5.463) 23.544 12.105 ( 20.810 2.860 -5.392) 21.687 12.418 ( 5.635 3.813 9.756) 11.894 12.826 ( 6.369 7.802 -5.944) 11.695 14.963 ( 0.064 9.922 5.810) 11.499 15.220 ( -7.366 4.563 -3.591) 9.379 16.362 ( 7.131 0.718 2.529) 7.601 16.726 ( 7.040 5.327 -14.502) 16.978 18.518 ( -7.671 -11.822 17.856) 22.747 19.156 ( -8.212 -12.307 -9.209) 17.427 ======================= Grid point 442 (69/120) ======================= q-point: ( 0.26 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 1.786 8.704 0.989) 8.940 2.583 ( 2.153 8.103 -1.004) 8.444 3.088 ( 11.508 11.409 2.691) 16.427 3.210 ( 6.304 3.798 -2.203) 7.682 3.507 ( 7.483 6.436 11.942) 15.493 4.328 ( 2.802 1.675 -24.826) 25.040 5.236 ( -2.790 -1.912 14.304) 14.698 5.487 ( 2.034 13.709 -1.179) 13.909 6.038 ( -3.795 23.727 5.872) 24.736 6.373 ( -12.883 2.390 -6.326) 14.550 8.601 ( 27.148 13.533 2.317) 30.423 8.731 ( 26.621 13.599 -2.769) 30.022 10.934 ( -13.417 26.729 5.196) 30.355 11.243 ( -12.183 24.081 -7.165) 27.923 12.240 ( 17.110 0.976 2.517) 17.322 12.390 ( 11.789 -0.992 2.377) 12.067 12.701 ( 19.721 5.386 3.547) 20.749 13.024 ( 9.036 5.185 -4.856) 11.494 14.986 ( -7.143 8.179 3.087) 11.289 15.094 ( -12.566 6.708 -0.313) 14.248 16.537 ( 10.604 1.278 2.264) 10.918 16.917 ( 8.631 3.958 -16.109) 18.699 18.269 ( -7.261 -10.850 18.617) 22.739 18.883 ( -8.535 -11.971 -8.458) 16.961 ======================= Grid point 443 (70/120) ======================= q-point: ( 0.32 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -0.188 8.356 1.047) 8.424 2.687 ( 0.208 8.111 -1.068) 8.184 3.337 ( 6.071 1.918 -1.227) 6.484 3.367 ( 8.525 4.916 -3.558) 10.464 3.722 ( 9.464 7.427 13.670) 18.210 4.396 ( 3.301 1.177 -18.159) 18.494 5.092 ( -5.661 -7.983 13.640) 16.788 5.448 ( -7.456 -7.988 -3.945) 11.617 6.235 ( -7.270 31.047 1.694) 31.932 6.331 ( -10.223 26.170 -1.953) 28.164 9.142 ( 24.275 2.758 2.104) 24.521 9.269 ( 24.090 3.316 -2.875) 24.487 10.965 ( -14.674 28.139 5.101) 32.143 11.274 ( -12.719 25.264 -7.079) 29.157 12.414 ( 6.264 -2.355 3.724) 7.658 12.598 ( 10.923 -1.207 -0.497) 11.000 13.100 ( 19.034 3.245 1.178) 19.345 13.255 ( 12.380 2.363 -1.020) 12.644 14.896 ( -13.371 10.180 1.355) 16.860 14.944 ( -12.494 8.608 1.457) 15.242 16.737 ( 10.431 0.946 1.519) 10.584 17.088 ( 7.015 1.596 -16.719) 18.201 18.055 ( -5.241 -8.628 19.008) 21.523 18.622 ( -7.539 -10.958 -7.329) 15.186 ======================= Grid point 444 (71/120) ======================= q-point: ( 0.37 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( -2.133 7.746 1.154) 8.117 2.753 ( -1.903 7.705 -1.146) 8.019 3.429 ( 4.138 -1.031 0.015) 4.265 3.511 ( 4.955 -0.031 -4.531) 6.714 3.978 ( 9.331 7.786 10.709) 16.199 4.465 ( 3.177 0.514 -11.891) 12.319 4.918 ( -4.395 -7.408 9.444) 12.782 5.194 ( -7.165 -11.289 -3.620) 13.852 6.384 ( -12.339 31.490 1.078) 33.838 6.436 ( -13.235 31.959 -0.960) 34.604 9.495 ( 17.687 -6.718 2.159) 19.043 9.627 ( 17.635 -6.084 -2.991) 18.893 10.988 ( -15.444 28.450 5.119) 32.773 11.305 ( -13.385 25.756 -7.349) 29.943 12.470 ( 4.851 -5.202 4.528) 8.432 12.719 ( 5.393 -2.535 -4.224) 7.304 13.406 ( 13.609 -0.951 1.608) 13.736 13.469 ( 10.277 -1.708 1.537) 10.530 14.762 ( -15.302 15.390 2.090) 21.803 14.833 ( -11.068 10.714 0.734) 15.422 16.911 ( 8.300 0.029 0.040) 8.300 17.178 ( 3.035 -1.755 -15.176) 15.576 17.926 ( -1.392 -4.893 17.564) 18.285 18.411 ( -4.205 -8.914 -5.885) 11.479 ======================= Grid point 445 (72/120) ======================= q-point: ( 0.42 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( -3.963 6.864 1.206) 8.017 2.775 ( -3.939 6.823 -1.177) 7.966 3.460 ( 1.696 -2.937 0.416) 3.417 3.553 ( 1.663 -2.880 -4.048) 5.239 4.125 ( -1.153 1.996 8.484) 8.791 4.499 ( 0.741 -1.284 -8.443) 8.572 4.828 ( 2.101 -3.640 7.041) 8.200 5.056 ( 3.127 -5.416 -3.288) 7.065 6.436 ( -17.135 29.679 1.024) 34.285 6.485 ( -17.806 30.842 -0.883) 35.624 9.618 ( 8.164 -14.141 2.213) 16.478 9.754 ( 7.891 -13.668 -3.053) 16.074 10.997 ( -16.250 28.146 5.152) 32.906 11.320 ( -14.656 25.385 -7.526) 30.262 12.485 ( 3.968 -6.872 4.648) 9.197 12.752 ( 2.253 -3.901 -5.248) 6.916 13.532 ( 4.388 -7.601 2.897) 9.243 13.550 ( 3.617 -6.265 1.241) 7.340 14.700 ( -11.720 20.300 2.529) 23.577 14.787 ( -7.911 13.702 0.294) 15.824 16.998 ( 1.913 -3.313 -1.203) 4.010 17.182 ( 1.815 -3.143 -12.717) 13.225 17.895 ( 1.342 -2.324 15.469) 15.700 18.322 ( 2.874 -4.978 -5.011) 7.626 ======================= Grid point 461 (73/120) ======================= q-point: ( 0.21 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 4.468 7.738 0.893) 8.979 2.607 ( 4.322 7.486 -0.799) 8.681 3.042 ( 7.943 13.758 2.884) 16.146 3.171 ( 3.194 5.532 -2.367) 6.812 3.472 ( 4.675 8.097 12.145) 15.327 4.312 ( 1.423 2.465 -25.452) 25.611 5.251 ( -2.115 -3.663 15.429) 15.998 5.539 ( 5.148 8.917 -1.587) 10.418 6.212 ( 10.531 18.239 5.153) 21.682 6.517 ( -0.125 -0.217 -6.069) 6.075 8.412 ( 12.733 22.054 2.483) 25.587 8.548 ( 12.631 21.877 -2.826) 25.419 11.273 ( 8.028 13.904 4.360) 16.636 11.525 ( 5.839 10.114 -6.725) 13.477 12.026 ( 7.777 13.471 4.560) 16.209 12.240 ( 5.815 10.071 -5.412) 12.827 12.532 ( 4.758 8.241 10.702) 14.320 12.970 ( 3.817 6.610 -5.892) 9.643 15.097 ( 1.990 3.447 4.482) 5.995 15.258 ( -0.358 -0.620 -1.532) 1.691 16.435 ( 3.538 6.128 2.921) 7.655 16.855 ( 4.137 7.165 -16.901) 18.818 18.277 ( -6.712 -11.626 18.672) 22.997 18.897 ( -7.488 -12.970 -8.563) 17.252 ======================= Grid point 462 (74/120) ======================= q-point: ( 0.26 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 2.182 8.115 0.923) 8.453 2.748 ( 2.601 8.027 -0.808) 8.477 3.271 ( 3.771 2.955 -1.394) 4.990 3.288 ( 6.722 6.872 -3.557) 10.250 3.657 ( 7.113 8.838 14.133) 18.123 4.364 ( 2.060 1.905 -19.269) 19.472 5.105 ( -5.362 -8.635 14.503) 17.711 5.482 ( -6.969 -10.342 -4.170) 13.150 6.592 ( 3.852 28.028 1.690) 28.342 6.687 ( 1.734 24.203 -1.958) 24.344 8.818 ( 15.820 7.837 2.312) 17.806 8.954 ( 15.724 8.162 -2.957) 17.962 11.456 ( -7.455 23.452 3.210) 24.817 11.661 ( -3.529 15.492 -5.529) 16.823 12.318 ( 9.955 7.100 1.475) 12.316 12.414 ( 5.907 3.303 0.003) 6.768 12.798 ( 16.851 4.672 5.636) 18.373 13.106 ( 6.410 2.907 -3.189) 7.727 15.118 ( -3.771 4.806 3.212) 6.902 15.213 ( -6.679 4.953 -0.351) 8.323 16.590 ( 7.654 3.899 2.456) 8.934 17.002 ( 5.387 4.216 -18.024) 19.278 18.057 ( -5.566 -9.588 19.217) 22.185 18.636 ( -7.420 -12.153 -7.517) 16.102 ======================= Grid point 463 (75/120) ======================= q-point: ( 0.32 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -0.475 8.261 1.095) 8.347 2.856 ( -0.008 8.411 -0.989) 8.468 3.347 ( 3.717 -0.568 -0.176) 3.764 3.426 ( 4.620 0.631 -4.584) 6.539 3.903 ( 9.151 10.183 11.155) 17.660 4.423 ( 2.596 1.563 -13.082) 13.428 4.922 ( -5.068 -8.333 10.191) 14.106 5.206 ( -8.444 -13.661 -3.467) 16.430 6.885 ( -5.611 32.074 1.321) 32.588 6.953 ( -5.903 32.477 -1.291) 33.035 9.117 ( 16.248 -5.131 2.389) 17.206 9.256 ( 16.229 -4.737 -2.966) 17.165 11.528 ( -12.423 26.097 2.381) 29.001 11.743 ( -7.242 19.650 -6.097) 21.812 12.411 ( -0.960 2.156 3.070) 3.872 12.594 ( 8.330 1.242 -1.456) 8.547 13.129 ( 16.197 -0.175 2.490) 16.388 13.257 ( 9.987 -2.191 1.337) 10.311 15.083 ( -6.932 7.879 2.313) 10.746 15.142 ( -9.976 10.631 0.060) 14.579 16.765 ( 8.489 1.865 1.204) 8.774 17.108 ( 3.519 0.130 -17.080) 17.439 17.904 ( -2.424 -5.803 18.074) 19.137 18.400 ( -5.782 -10.739 -5.955) 13.572 ======================= Grid point 464 (76/120) ======================= q-point: ( 0.37 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( -3.049 7.806 1.250) 8.473 2.915 ( -2.947 8.071 -1.150) 8.669 3.388 ( 2.874 -2.883 0.443) 4.095 3.479 ( 3.082 -2.984 -3.623) 5.615 4.139 ( 4.929 7.845 7.314) 11.804 4.475 ( 1.422 0.608 -7.674) 7.828 4.777 ( -1.916 -6.206 6.230) 9.000 4.969 ( -2.398 -10.532 -2.549) 11.098 7.039 ( -14.233 32.268 1.404) 35.295 7.110 ( -14.687 33.434 -1.358) 36.543 9.277 ( 12.984 -14.456 2.498) 19.591 9.418 ( 12.987 -14.270 -2.952) 19.519 11.558 ( -14.409 26.424 2.051) 30.167 11.799 ( -10.620 21.603 -7.587) 25.240 12.400 ( 0.034 -1.339 5.809) 5.962 12.692 ( 2.306 0.297 -4.651) 5.200 13.326 ( 9.715 -6.980 3.872) 12.573 13.382 ( 7.930 -6.230 2.400) 10.366 15.051 ( -7.142 10.577 1.953) 12.911 15.090 ( -10.545 15.300 -0.024) 18.582 16.907 ( 5.738 -0.399 -0.723) 5.797 17.122 ( 0.915 -3.576 -12.809) 13.330 17.856 ( 0.655 -1.826 14.025) 14.159 18.236 ( -0.858 -8.126 -4.198) 9.186 ======================= Grid point 481 (77/120) ======================= q-point: ( 0.26 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( 3.778 6.543 1.071) 7.631 2.903 ( 4.044 7.005 -0.830) 8.131 3.307 ( 0.595 1.031 -0.288) 1.225 3.383 ( 1.361 2.357 -4.660) 5.396 3.873 ( 6.978 12.086 11.362) 17.996 4.408 ( 1.428 2.474 -13.585) 13.882 4.925 ( -5.017 -8.689 10.481) 14.509 5.211 ( -8.456 -14.646 -3.409) 17.252 7.125 ( 13.588 23.535 1.373) 27.211 7.197 ( 13.778 23.865 -1.397) 27.592 8.922 ( 1.465 2.537 2.502) 3.852 9.063 ( 1.564 2.709 -2.959) 4.306 11.844 ( 7.750 13.423 -0.353) 15.504 11.876 ( 4.415 7.647 -4.237) 9.794 12.494 ( 1.534 2.657 -1.949) 3.635 12.494 ( 5.298 9.177 3.774) 11.248 12.931 ( 5.226 9.051 4.750) 11.480 13.144 ( 0.597 1.035 -0.225) 1.216 15.188 ( 1.321 2.288 3.303) 4.230 15.296 ( 1.833 3.174 -0.987) 3.796 16.691 ( 3.374 5.844 1.877) 7.004 17.074 ( 1.406 2.435 -18.001) 18.219 17.896 ( -3.363 -5.824 18.298) 19.494 18.396 ( -6.485 -11.232 -6.000) 14.290 ======================= Grid point 482 (78/120) ======================= q-point: ( 0.32 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 0.244 7.298 1.360) 7.427 3.024 ( 0.677 7.934 -1.057) 8.033 3.317 ( 1.426 -2.355 0.293) 2.768 3.402 ( 1.502 -2.735 -3.408) 4.620 4.126 ( 7.260 11.509 6.984) 15.295 4.463 ( 1.734 2.420 -8.022) 8.557 4.763 ( -3.897 -7.179 5.945) 10.103 4.925 ( -6.591 -13.629 -1.839) 15.250 7.517 ( -0.646 29.543 1.611) 29.594 7.603 ( -0.411 30.713 -1.721) 30.764 8.936 ( 6.519 -12.530 2.682) 14.377 9.077 ( 6.475 -12.657 -2.777) 14.486 11.966 ( -4.795 14.774 -4.267) 16.108 12.058 ( 0.577 12.148 -5.991) 13.557 12.488 ( -5.764 5.466 4.869) 9.317 12.671 ( 4.810 6.131 2.448) 8.168 13.106 ( 6.621 -2.162 2.153) 7.290 13.172 ( 7.245 -5.540 2.725) 9.519 15.219 ( -2.084 5.353 3.334) 6.642 15.343 ( -3.142 8.434 -1.684) 9.156 16.816 ( 5.153 3.219 0.219) 6.080 17.084 ( -0.301 -2.649 -13.578) 13.837 17.835 ( 0.211 -0.739 13.376) 13.398 18.190 ( -4.250 -9.662 -3.743) 11.199 ======================= Grid point 483 (79/120) ======================= q-point: ( 0.37 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( -3.817 6.611 1.533) 7.786 3.073 ( -4.168 7.220 -1.242) 8.429 3.316 ( 2.302 -3.987 0.474) 4.628 3.398 ( 2.703 -4.682 -2.859) 6.115 4.287 ( -3.642 6.308 4.588) 8.608 4.494 ( -0.773 1.339 -4.074) 4.358 4.673 ( 2.181 -3.778 3.119) 5.363 4.774 ( 4.847 -8.395 -1.217) 9.770 7.668 ( -16.506 28.589 1.754) 33.058 7.764 ( -17.134 29.677 -1.949) 34.323 8.924 ( 11.183 -19.369 2.749) 22.534 9.064 ( 11.386 -19.721 -2.638) 22.924 12.000 ( -8.649 14.981 -4.989) 18.004 12.128 ( -5.374 9.307 -9.805) 14.548 12.454 ( -4.819 8.347 10.094) 13.957 12.750 ( -3.039 5.264 0.067) 6.079 13.129 ( 6.657 -11.531 6.260) 14.713 13.236 ( 4.520 -7.830 0.383) 9.049 15.227 ( -3.683 6.379 3.340) 8.087 15.358 ( -5.766 9.987 -1.976) 11.700 16.898 ( 0.201 -0.349 -1.586) 1.636 17.046 ( 1.971 -3.414 -9.268) 10.072 17.850 ( -0.563 0.976 9.118) 9.187 18.089 ( 3.516 -6.090 -1.947) 7.296 ======================= Grid point 502 (80/120) ======================= q-point: ( 0.32 0.32 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( 2.578 4.466 2.021) 5.539 3.170 ( 3.421 5.926 -1.176) 6.943 3.259 ( -1.620 -2.805 0.034) 3.240 3.326 ( -2.404 -4.164 -2.645) 5.487 4.361 ( 6.323 10.952 3.569) 13.140 4.522 ( 1.736 3.007 -2.961) 4.564 4.635 ( -2.941 -5.094 1.392) 6.045 4.663 ( -6.498 -11.256 0.116) 12.997 8.059 ( 12.702 22.001 1.772) 25.466 8.167 ( 13.084 22.662 -2.562) 26.293 8.629 ( -9.142 -15.835 3.030) 18.534 8.760 ( -9.719 -16.834 -2.189) 19.561 12.143 ( 2.755 4.772 -8.126) 9.818 12.202 ( 0.790 1.368 -10.683) 10.799 12.656 ( 5.044 8.737 8.681) 13.309 12.794 ( 3.324 5.758 9.520) 11.612 12.977 ( -5.543 -9.600 7.348) 13.300 13.118 ( -0.171 -0.296 -4.753) 4.765 15.295 ( 1.116 1.932 3.911) 4.502 15.464 ( 1.829 3.167 -2.806) 4.610 16.895 ( 2.441 4.229 -2.100) 5.315 17.007 ( -2.522 -4.369 -7.465) 9.010 17.871 ( 2.155 3.733 6.293) 7.628 18.015 ( -4.086 -7.078 -0.300) 8.178 ======================= Grid point 758 (81/120) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 -15.229) 15.229 0.612 ( 0.000 0.000 -15.229) 15.229 0.612 ( 0.000 0.000 15.229) 15.229 0.612 ( -0.000 0.000 15.229) 15.229 2.216 ( 0.000 0.000 -13.073) 13.073 2.216 ( 0.000 -0.000 -13.073) 13.073 2.216 ( 0.000 -0.000 13.073) 13.073 2.216 ( 0.000 0.000 13.073) 13.073 3.100 ( -0.000 0.000 -73.871) 73.871 3.100 ( -0.000 0.000 73.871) 73.871 7.950 ( -0.000 0.000 -35.816) 35.816 7.950 ( 0.000 0.000 35.816) 35.816 10.466 ( 0.000 0.000 -0.216) 0.216 10.466 ( -0.000 0.000 -0.216) 0.216 10.466 ( 0.000 0.000 0.216) 0.216 10.466 ( -0.000 0.000 0.216) 0.216 10.814 ( 0.000 -0.000 -1.342) 1.342 10.814 ( 0.000 -0.000 -1.342) 1.342 10.814 ( 0.000 0.000 1.342) 1.342 10.814 ( -0.000 0.000 1.342) 1.342 19.386 ( 0.000 0.000 -5.391) 5.391 19.386 ( -0.000 0.000 5.391) 5.391 20.352 ( -0.000 -0.000 -7.153) 7.153 20.352 ( -0.000 -0.000 7.153) 7.153 ======================= Grid point 760 (82/120) ======================= q-point: ( 0.05 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 20.579 11.881 -12.382) 26.795 0.921 ( 20.579 11.881 12.382) 26.795 1.261 ( 33.342 19.250 -11.472) 40.173 1.261 ( 33.342 19.250 11.472) 40.173 2.299 ( 7.267 4.196 -13.290) 15.718 2.299 ( 7.267 4.196 13.290) 15.718 2.478 ( 22.254 12.848 -11.354) 28.093 2.478 ( 22.254 12.848 11.354) 28.093 3.131 ( 4.542 2.622 -69.740) 69.937 3.131 ( 4.542 2.622 69.740) 69.937 7.903 ( -3.851 -2.223 -35.391) 35.669 7.903 ( -3.851 -2.223 35.391) 35.669 10.373 ( -5.768 -3.330 -6.004) 8.967 10.373 ( -5.768 -3.330 6.004) 8.967 10.688 ( 12.676 7.318 -8.527) 16.939 10.688 ( 12.676 7.318 8.527) 16.939 10.970 ( 11.059 6.385 -5.016) 13.720 10.970 ( 11.059 6.385 5.016) 13.720 11.509 ( 53.164 30.694 -23.908) 65.880 11.509 ( 53.164 30.694 23.908) 65.880 18.925 ( -37.097 -21.418 -3.857) 43.009 18.925 ( -37.097 -21.418 3.857) 43.009 20.143 ( -11.377 -6.569 -17.198) 21.642 20.143 ( -11.377 -6.569 17.198) 21.642 ======================= Grid point 762 (83/120) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 17.836 10.298 -10.370) 23.059 1.394 ( 17.836 10.298 10.370) 23.059 1.842 ( 17.671 10.202 -9.505) 22.510 1.842 ( 17.671 10.202 9.505) 22.510 2.574 ( 16.372 9.452 -12.521) 22.675 2.574 ( 16.372 9.452 12.521) 22.675 2.932 ( 8.763 5.059 -40.065) 41.323 2.932 ( 8.763 5.059 40.065) 41.323 3.637 ( 42.593 24.591 -16.945) 52.020 3.637 ( 42.593 24.591 16.945) 52.020 7.772 ( -7.264 -4.194 -33.386) 34.423 7.772 ( -7.264 -4.194 33.386) 34.423 10.246 ( -4.780 -2.760 -7.463) 9.282 10.246 ( -4.780 -2.760 7.463) 9.282 11.053 ( 18.149 10.478 -8.122) 22.476 11.053 ( 18.149 10.478 8.122) 22.476 11.276 ( 14.440 8.337 -5.529) 17.567 11.276 ( 14.440 8.337 5.529) 17.567 12.795 ( 50.501 29.157 -36.448) 68.767 12.795 ( 50.501 29.157 36.448) 68.767 17.939 ( -41.159 -23.763 -14.614) 49.722 17.939 ( -41.159 -23.763 14.614) 49.722 19.912 ( -9.012 -5.203 -18.379) 21.120 19.912 ( -9.012 -5.203 18.379) 21.120 ======================= Grid point 764 (84/120) ======================= q-point: ( 0.16 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 11.598 6.696 -7.360) 15.282 1.735 ( 11.598 6.696 7.360) 15.282 2.188 ( 12.876 7.434 -10.398) 18.143 2.188 ( 12.876 7.434 10.398) 18.143 3.048 ( 23.018 13.289 -9.408) 28.194 3.048 ( 23.018 13.289 9.408) 28.194 3.083 ( 6.554 3.784 -48.047) 48.640 3.083 ( 6.554 3.784 48.047) 48.640 4.788 ( 50.987 29.437 -3.414) 58.973 4.788 ( 50.987 29.437 3.414) 58.973 7.568 ( -9.795 -5.655 -29.300) 31.407 7.568 ( -9.795 -5.655 29.300) 31.407 10.151 ( -3.256 -1.880 -8.188) 9.010 10.151 ( -3.256 -1.880 8.188) 9.010 11.511 ( 20.111 11.611 -5.554) 23.877 11.511 ( 20.111 11.611 5.554) 23.877 11.633 ( 15.740 9.088 -5.620) 19.024 11.633 ( 15.740 9.088 5.620) 19.024 13.789 ( 33.728 19.473 -30.769) 49.634 13.789 ( 33.728 19.473 30.769) 49.634 17.119 ( -27.675 -15.978 -9.874) 33.447 17.119 ( -27.675 -15.978 9.874) 33.447 19.696 ( -9.570 -5.525 -17.705) 20.871 19.696 ( -9.570 -5.525 17.705) 20.871 ======================= Grid point 766 (85/120) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 8.329 4.809 -4.766) 10.733 1.964 ( 8.329 4.809 4.766) 10.733 2.474 ( 11.708 6.760 -12.219) 18.223 2.474 ( 11.708 6.760 12.219) 18.223 3.265 ( 8.747 5.050 -40.082) 41.335 3.265 ( 8.747 5.050 40.082) 41.335 3.609 ( 23.940 13.822 -6.420) 28.380 3.609 ( 23.940 13.822 6.420) 28.380 5.917 ( 42.177 24.351 -7.272) 49.242 5.917 ( 42.177 24.351 7.272) 49.242 7.352 ( -6.326 -3.652 -21.316) 22.533 7.352 ( -6.326 -3.652 21.316) 22.533 10.091 ( -1.921 -1.109 -8.672) 8.951 10.091 ( -1.921 -1.109 8.672) 8.951 11.970 ( 18.527 10.696 -1.599) 21.453 11.970 ( 18.527 10.696 1.599) 21.453 12.003 ( 15.501 8.950 -5.699) 18.785 12.003 ( 15.501 8.950 5.699) 18.785 14.379 ( 16.676 9.628 -21.028) 28.512 14.379 ( 16.676 9.628 21.028) 28.512 16.663 ( -10.980 -6.339 -3.073) 13.046 16.663 ( -10.980 -6.339 3.073) 13.046 19.460 ( -10.488 -6.055 -17.362) 21.168 19.460 ( -10.488 -6.055 17.362) 21.168 ======================= Grid point 768 (86/120) ======================= q-point: ( 0.26 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 6.626 3.826 -3.261) 8.318 2.139 ( 6.626 3.826 3.261) 8.318 2.746 ( 11.550 6.669 -11.518) 17.622 2.746 ( 11.550 6.669 11.518) 17.622 3.483 ( 9.600 5.542 -31.865) 33.738 3.483 ( 9.600 5.542 31.865) 33.738 4.147 ( 21.437 12.377 -4.444) 25.149 4.147 ( 21.437 12.377 4.444) 25.149 6.464 ( -0.118 -0.068 -21.520) 21.520 6.464 ( -0.118 -0.068 21.520) 21.520 7.563 ( 28.694 16.567 -6.387) 33.743 7.563 ( 28.694 16.567 6.387) 33.743 10.059 ( -0.792 -0.457 -9.062) 9.108 10.059 ( -0.792 -0.457 9.062) 9.108 12.351 ( 13.924 8.039 -5.747) 17.074 12.351 ( 13.924 8.039 5.747) 17.074 12.371 ( 15.610 9.012 -3.563) 18.374 12.371 ( 15.610 9.012 3.563) 18.374 14.599 ( 3.114 1.798 -10.999) 11.572 14.599 ( 3.114 1.798 10.999) 11.572 16.578 ( 2.520 1.455 -2.933) 4.132 16.578 ( 2.520 1.455 2.933) 4.132 19.205 ( -11.228 -6.483 -17.056) 21.424 19.205 ( -11.228 -6.483 17.056) 21.424 ======================= Grid point 770 (87/120) ======================= q-point: ( 0.32 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 5.271 3.043 -2.466) 6.567 2.278 ( 5.271 3.043 2.466) 6.567 3.014 ( 11.147 6.436 -8.175) 15.248 3.014 ( 11.147 6.436 8.175) 15.248 3.707 ( 9.408 5.432 -25.690) 27.893 3.707 ( 9.408 5.432 25.690) 27.893 4.604 ( 17.293 9.984 -3.092) 20.207 4.604 ( 17.293 9.984 3.092) 20.207 6.218 ( -15.581 -8.996 -20.008) 26.908 6.218 ( -15.581 -8.996 20.008) 26.908 8.392 ( 36.624 21.145 -3.736) 42.454 8.392 ( 36.624 21.145 3.736) 42.454 10.052 ( 0.116 0.067 -9.463) 9.464 10.052 ( 0.116 0.067 9.463) 9.464 12.650 ( 11.365 6.562 -5.711) 14.312 12.650 ( 11.365 6.562 5.711) 14.312 12.708 ( 13.226 7.636 -8.101) 17.287 12.708 ( 13.226 7.636 8.101) 17.287 14.584 ( -3.323 -1.919 -5.130) 6.406 14.584 ( -3.323 -1.919 5.130) 6.406 16.710 ( 7.402 4.274 -5.618) 10.229 16.710 ( 7.402 4.274 5.618) 10.229 18.937 ( -11.458 -6.615 -16.497) 21.147 18.937 ( -11.458 -6.615 16.497) 21.147 ======================= Grid point 772 (88/120) ======================= q-point: ( 0.37 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 3.883 2.242 -2.078) 4.942 2.386 ( 3.883 2.242 2.078) 4.942 3.262 ( 9.652 5.572 -3.753) 11.760 3.262 ( 9.652 5.572 3.753) 11.760 3.924 ( 9.058 5.230 -21.024) 23.482 3.924 ( 9.058 5.230 21.024) 23.482 4.954 ( 12.425 7.174 -2.077) 14.497 4.954 ( 12.425 7.174 2.077) 14.497 5.827 ( -16.862 -9.735 -15.353) 24.795 5.827 ( -16.862 -9.735 15.353) 24.795 9.188 ( 30.275 17.479 -2.937) 35.081 9.188 ( 30.275 17.479 2.937) 35.081 10.062 ( 0.671 0.387 -9.912) 9.942 10.062 ( 0.671 0.387 9.912) 9.942 12.881 ( 8.256 4.766 -5.590) 11.051 12.881 ( 8.256 4.766 5.590) 11.051 12.998 ( 11.499 6.639 -10.611) 16.997 12.998 ( 11.499 6.639 10.611) 16.997 14.471 ( -5.975 -3.450 -5.481) 8.812 14.471 ( -5.975 -3.450 5.481) 8.812 16.887 ( 7.148 4.127 -6.746) 10.660 16.887 ( 7.148 4.127 6.746) 10.660 18.675 ( -10.631 -6.138 -15.536) 19.800 18.675 ( -10.631 -6.138 15.536) 19.800 ======================= Grid point 774 (89/120) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 2.387 1.378 -1.912) 3.354 2.460 ( 2.387 1.378 1.912) 3.354 3.455 ( 6.593 3.807 -0.626) 7.639 3.455 ( 6.593 3.807 0.626) 7.639 4.133 ( 8.632 4.984 -16.751) 19.493 4.133 ( 8.632 4.984 16.751) 19.493 5.187 ( 7.387 4.265 -1.333) 8.633 5.187 ( 7.387 4.265 1.333) 8.633 5.452 ( -14.518 -8.382 -10.657) 19.865 5.452 ( -14.518 -8.382 10.657) 19.865 9.786 ( 20.118 11.615 -2.761) 23.394 9.786 ( 20.118 11.615 2.761) 23.394 10.080 ( 0.726 0.419 -10.336) 10.370 10.080 ( 0.726 0.419 10.336) 10.370 13.036 ( 4.952 2.859 -5.436) 7.890 13.036 ( 4.952 2.859 5.436) 7.890 13.243 ( 9.119 5.265 -10.514) 14.880 13.243 ( 9.119 5.265 10.514) 14.880 14.320 ( -6.462 -3.731 -7.491) 10.573 14.320 ( -6.462 -3.731 7.491) 10.573 17.033 ( 5.081 2.934 -6.083) 8.452 17.033 ( 5.081 2.934 6.083) 8.452 18.451 ( -8.023 -4.632 -14.131) 16.897 18.451 ( -8.023 -4.632 14.131) 16.897 ======================= Grid point 776 (90/120) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 0.806 0.465 -1.856) 2.076 2.498 ( 0.806 0.465 1.856) 2.076 3.562 ( 2.314 1.336 -1.738) 3.188 3.562 ( 2.314 1.336 1.738) 3.188 4.305 ( 4.859 2.805 -13.149) 14.295 4.305 ( 4.859 2.805 13.149) 14.295 5.184 ( -6.988 -4.034 -6.832) 10.573 5.184 ( -6.988 -4.034 6.832) 10.573 5.302 ( 2.439 1.408 -0.923) 2.964 5.302 ( 2.439 1.408 0.923) 2.964 10.092 ( 0.307 0.178 -10.601) 10.607 10.092 ( 0.307 0.178 10.601) 10.607 10.111 ( 7.132 4.117 -2.816) 8.703 10.111 ( 7.132 4.117 2.816) 8.703 13.114 ( 1.644 0.949 -5.331) 5.659 13.114 ( 1.644 0.949 5.331) 5.659 13.405 ( 3.991 2.304 -8.633) 9.786 13.405 ( 3.991 2.304 8.633) 9.786 14.196 ( -3.266 -1.886 -9.072) 9.825 14.196 ( -3.266 -1.886 9.072) 9.825 17.117 ( 1.913 1.104 -4.031) 4.596 17.117 ( 1.913 1.104 4.031) 4.596 18.316 ( -3.106 -1.793 -12.694) 13.191 18.316 ( -3.106 -1.793 12.694) 13.191 ======================= Grid point 798 (91/120) ======================= q-point: ( 0.05 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 11.655 20.188 -10.803) 25.693 1.288 ( 11.655 20.188 10.803) 25.693 1.718 ( 11.818 20.470 -9.871) 25.615 1.718 ( 11.818 20.470 9.871) 25.615 2.485 ( 8.342 14.449 -13.187) 21.267 2.485 ( 8.342 14.449 13.187) 21.267 2.860 ( 8.710 15.087 -24.100) 29.737 2.860 ( 8.710 15.087 24.100) 29.737 3.392 ( 18.127 31.398 -32.876) 48.941 3.392 ( 18.127 31.398 32.876) 48.941 7.815 ( -3.700 -6.408 -34.120) 34.913 7.815 ( -3.700 -6.408 34.120) 34.913 10.378 ( 0.152 0.263 -5.298) 5.307 10.378 ( 0.152 0.263 5.298) 5.307 10.736 ( 3.674 6.364 -7.392) 10.423 10.736 ( 3.674 6.364 7.392) 10.423 11.293 ( 10.794 18.696 -4.588) 22.070 11.293 ( 10.794 18.696 4.588) 22.070 12.466 ( 31.498 54.556 -36.104) 72.608 12.466 ( 31.498 54.556 36.104) 72.608 18.205 ( -24.895 -43.119 -13.607) 51.615 18.205 ( -24.895 -43.119 13.607) 51.615 19.970 ( -5.310 -9.198 -18.547) 21.372 19.970 ( -5.310 -9.198 18.547) 21.372 ======================= Grid point 800 (92/120) ======================= q-point: ( 0.11 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 9.543 13.046 -8.082) 18.072 1.650 ( 9.543 13.046 8.082) 18.072 2.070 ( 10.701 11.562 -9.656) 18.478 2.070 ( 10.701 11.562 9.656) 18.478 2.875 ( 14.824 18.310 -15.001) 27.929 2.875 ( 14.824 18.310 15.001) 27.929 3.051 ( 5.581 8.731 -44.201) 45.399 3.051 ( 5.581 8.731 44.201) 45.399 4.340 ( 38.783 42.152 -4.206) 57.433 4.340 ( 38.783 42.152 4.206) 57.433 7.646 ( -6.917 -8.131 -31.042) 32.827 7.646 ( -6.917 -8.131 31.042) 32.827 10.330 ( -9.725 9.491 -7.449) 15.497 10.330 ( -9.725 9.491 7.449) 15.497 11.025 ( 24.531 -2.782 -8.087) 25.979 11.025 ( 24.531 -2.782 8.087) 25.979 11.671 ( 9.070 20.672 -3.652) 22.868 11.671 ( 9.070 20.672 3.652) 22.868 13.497 ( 30.220 36.498 -33.842) 58.229 13.497 ( 30.220 36.498 33.842) 58.229 17.368 ( -25.090 -29.376 -12.249) 40.528 17.368 ( -25.090 -29.376 12.249) 40.528 19.774 ( -7.009 -8.142 -17.909) 20.885 19.774 ( -7.009 -8.142 17.909) 20.885 ======================= Grid point 802 (93/120) ======================= q-point: ( 0.16 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 6.888 8.969 -5.254) 12.469 1.901 ( 6.888 8.969 5.254) 12.469 2.355 ( 10.315 8.675 -11.647) 17.813 2.355 ( 10.315 8.675 11.647) 17.813 3.168 ( 8.006 5.813 -41.209) 42.380 3.168 ( 8.006 5.813 41.209) 42.380 3.463 ( 16.787 25.528 -9.332) 31.946 3.463 ( 16.787 25.528 9.332) 31.946 5.465 ( 41.329 35.625 -3.567) 54.680 5.465 ( 41.329 35.625 3.567) 54.680 7.421 ( -7.940 -8.505 -25.421) 27.957 7.421 ( -7.940 -8.505 25.421) 27.957 10.261 ( -10.154 11.798 -8.388) 17.682 10.261 ( -10.154 11.798 8.388) 17.682 11.477 ( 29.016 -3.222 -7.128) 30.051 11.477 ( 29.016 -3.222 7.128) 30.051 12.024 ( 8.587 17.733 -1.609) 19.769 12.024 ( 8.587 17.733 1.609) 19.769 14.234 ( 18.650 23.032 -25.331) 38.986 14.234 ( 18.650 23.032 25.331) 38.986 16.781 ( -14.567 -15.919 -4.773) 22.099 16.781 ( -14.567 -15.919 4.773) 22.099 19.555 ( -8.409 -8.251 -17.490) 21.088 19.555 ( -8.409 -8.251 17.490) 21.088 ======================= Grid point 804 (94/120) ======================= q-point: ( 0.21 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 5.404 7.262 -3.524) 9.714 2.090 ( 5.404 7.262 3.524) 9.714 2.621 ( 10.660 7.569 -12.150) 17.848 2.621 ( 10.660 7.569 12.150) 17.848 3.378 ( 8.867 6.226 -34.538) 36.197 3.378 ( 8.867 6.226 34.538) 36.197 4.019 ( 15.820 25.418 -5.367) 30.416 4.019 ( 15.820 25.418 5.367) 30.416 6.361 ( 20.285 16.361 -15.009) 30.074 6.361 ( 20.285 16.361 15.009) 30.074 7.323 ( 9.583 3.144 -11.837) 15.551 7.323 ( 9.583 3.144 11.837) 15.551 10.215 ( -9.180 12.761 -8.869) 18.049 10.215 ( -9.180 12.761 8.869) 18.049 11.954 ( 27.050 -1.291 -6.065) 27.752 11.954 ( 27.050 -1.291 6.065) 27.752 12.329 ( 8.673 12.392 -2.117) 15.272 12.329 ( 8.673 12.392 2.117) 15.272 14.618 ( 4.306 13.346 -15.632) 21.000 14.618 ( 4.306 13.346 15.632) 21.000 16.543 ( -0.751 -5.065 -2.265) 5.600 16.543 ( -0.751 -5.065 2.265) 5.600 19.311 ( -9.491 -8.549 -17.239) 21.456 19.311 ( -9.491 -8.549 17.239) 21.456 ======================= Grid point 806 (95/120) ======================= q-point: ( 0.26 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 4.199 6.328 -2.582) 8.021 2.243 ( 4.199 6.328 2.582) 8.021 2.885 ( 10.959 6.903 -9.799) 16.241 2.885 ( 10.959 6.903 9.799) 16.241 3.600 ( 9.145 5.942 -27.924) 29.978 3.600 ( 9.145 5.942 27.924) 29.978 4.517 ( 12.344 23.214 -3.574) 26.534 4.517 ( 12.344 23.214 3.574) 26.534 6.379 ( -12.033 -7.262 -21.732) 25.880 6.379 ( -12.033 -7.262 21.732) 25.880 7.949 ( 36.513 20.077 -4.444) 41.905 7.949 ( 36.513 20.077 4.444) 41.905 10.196 ( -8.168 13.413 -9.229) 18.215 10.196 ( -8.168 13.413 9.229) 18.215 12.381 ( 21.253 0.113 -6.447) 22.209 12.381 ( 21.253 0.113 6.447) 22.209 12.594 ( 10.265 8.306 -6.827) 14.865 12.594 ( 10.265 8.306 6.827) 14.865 14.699 ( -5.645 7.690 -7.256) 11.985 14.699 ( -5.645 7.690 7.256) 11.985 16.600 ( 7.785 0.769 -5.042) 9.307 16.600 ( 7.785 0.769 5.042) 9.307 19.049 ( -10.133 -8.728 -16.840) 21.504 19.049 ( -10.133 -8.728 16.840) 21.504 ======================= Grid point 808 (96/120) ======================= q-point: ( 0.32 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 2.907 5.552 -2.106) 6.611 2.367 ( 2.907 5.552 2.106) 6.611 3.141 ( 10.420 5.902 -5.671) 13.250 3.141 ( 10.420 5.902 5.671) 13.250 3.817 ( 9.001 5.359 -22.897) 25.179 3.817 ( 9.001 5.359 22.897) 25.179 4.917 ( 7.925 19.857 -2.334) 21.507 4.917 ( 7.925 19.857 2.334) 21.507 6.024 ( -16.468 -9.475 -17.341) 25.723 6.024 ( -16.468 -9.475 17.341) 25.723 8.783 ( 34.701 16.795 -3.282) 38.691 8.783 ( 34.701 16.795 3.282) 38.691 10.198 ( -7.389 13.909 -9.603) 18.447 10.198 ( -7.389 13.909 9.603) 18.447 12.673 ( 13.440 -2.360 -5.397) 14.674 12.673 ( 13.440 -2.360 5.397) 14.674 12.891 ( 13.079 9.108 -7.388) 17.567 12.891 ( 13.079 9.108 7.388) 17.567 14.620 ( -9.794 4.881 -4.235) 11.734 14.620 ( -9.794 4.881 4.235) 11.734 16.775 ( 9.194 2.212 -6.766) 11.627 16.775 ( 9.194 2.212 6.766) 11.627 18.782 ( -9.987 -8.455 -16.079) 20.730 18.782 ( -9.987 -8.455 16.079) 20.730 ======================= Grid point 810 (97/120) ======================= q-point: ( 0.37 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 1.464 4.752 -1.901) 5.323 2.458 ( 1.464 4.752 1.901) 5.323 3.362 ( 8.459 4.152 -1.588) 9.556 3.362 ( 8.459 4.152 1.588) 9.556 4.027 ( 8.925 4.918 -18.606) 21.213 4.027 ( 8.925 4.918 18.606) 21.213 5.192 ( 3.131 14.044 -1.498) 14.467 5.192 ( 3.131 14.044 1.498) 14.467 5.650 ( -15.973 -5.780 -11.967) 20.779 5.650 ( -15.973 -5.780 11.967) 20.779 9.473 ( 27.203 10.213 -2.903) 29.202 9.473 ( 27.203 10.213 2.903) 29.202 10.216 ( -6.994 14.298 -9.998) 18.796 10.216 ( -6.994 14.298 9.998) 18.796 12.839 ( 10.636 -5.737 -3.379) 12.548 12.839 ( 10.636 -5.737 3.379) 12.548 13.204 ( 10.154 10.927 -5.328) 15.840 13.204 ( 10.154 10.927 5.328) 15.840 14.473 ( -11.189 3.246 -5.734) 12.985 14.473 ( -11.189 3.246 5.734) 12.985 16.946 ( 7.529 1.847 -6.829) 10.331 16.946 ( 7.529 1.847 6.829) 10.331 18.536 ( -8.453 -7.338 -14.849) 18.596 18.536 ( -8.453 -7.338 14.849) 18.596 ======================= Grid point 812 (98/120) ======================= q-point: ( 0.42 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -0.098 3.887 -1.831) 4.298 2.514 ( -0.098 3.887 1.831) 4.298 3.512 ( 4.960 1.661 -1.304) 5.391 3.512 ( 4.960 1.661 1.304) 5.391 4.225 ( 7.728 3.903 -14.366) 16.773 4.225 ( 7.728 3.903 14.366) 16.773 5.225 ( -5.611 -6.072 -6.624) 10.594 5.225 ( -5.611 -6.072 6.624) 10.594 5.458 ( -8.086 14.402 -1.774) 16.612 5.458 ( -8.086 14.402 1.774) 16.612 9.923 ( 15.973 2.190 -2.625) 16.334 9.923 ( 15.973 2.190 2.625) 16.334 10.241 ( -6.756 14.531 -10.040) 18.911 10.241 ( -6.756 14.531 10.040) 18.911 12.936 ( 8.645 -8.626 -1.965) 12.369 12.936 ( 8.645 -8.626 1.965) 12.369 13.453 ( 4.658 11.174 -3.532) 12.611 13.453 ( 4.658 11.174 3.532) 12.611 14.312 ( -9.815 3.062 -7.944) 12.993 14.312 ( -9.815 3.062 7.944) 12.993 17.068 ( 4.635 0.615 -5.230) 7.016 17.068 ( 4.635 0.615 5.230) 7.016 18.352 ( -4.822 -5.022 -13.232) 14.951 18.352 ( -4.822 -5.022 13.232) 14.951 ======================= Grid point 814 (99/120) ======================= q-point: ( 0.47 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( -1.714 2.969 -1.817) 3.879 2.533 ( -1.714 2.969 1.817) 3.879 3.565 ( 0.597 -1.034 -1.962) 2.297 3.565 ( 0.597 -1.034 1.962) 2.297 4.329 ( 0.326 -0.565 -12.103) 12.121 4.329 ( 0.326 -0.565 12.103) 12.121 5.107 ( 1.470 -2.547 -6.387) 7.032 5.107 ( 1.470 -2.547 6.387) 7.032 5.481 ( -8.642 14.969 -0.266) 17.286 5.481 ( -8.642 14.969 0.266) 17.286 10.071 ( 2.700 -4.676 -1.546) 5.616 10.071 ( 2.700 -4.676 1.546) 5.616 10.263 ( -7.408 12.831 -9.034) 17.353 10.263 ( -7.408 12.831 9.034) 17.353 12.968 ( 6.175 -10.696 -1.082) 12.398 12.968 ( 6.175 -10.696 1.082) 12.398 13.560 ( -4.370 7.569 -1.548) 8.876 13.560 ( -4.370 7.569 1.548) 8.876 14.231 ( -3.478 6.024 -9.346) 11.651 14.231 ( -3.478 6.024 9.346) 11.651 17.114 ( 0.822 -1.424 -3.506) 3.872 17.114 ( 0.822 -1.424 3.506) 3.872 18.281 ( 0.929 -1.609 -12.266) 12.406 18.281 ( 0.929 -1.609 12.266) 12.406 ======================= Grid point 840 (100/120) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 6.080 10.531 -5.070) 13.175 1.890 ( 6.080 10.531 5.070) 13.175 2.304 ( 6.595 11.423 -11.318) 17.380 2.304 ( 6.595 11.423 11.318) 17.380 3.124 ( 4.973 8.613 -40.757) 41.953 3.124 ( 4.973 8.613 40.757) 41.953 3.460 ( 16.060 27.817 -11.152) 34.001 3.460 ( 16.060 27.817 11.152) 34.001 5.267 ( 27.257 47.211 -0.563) 54.518 5.267 ( 27.257 47.211 0.563) 54.518 7.449 ( -6.261 -10.844 -26.593) 29.393 7.449 ( -6.261 -10.844 26.593) 29.393 10.525 ( 3.841 6.652 -6.972) 10.374 10.525 ( 3.841 6.652 6.972) 10.374 11.086 ( 6.299 10.909 -8.253) 15.060 11.086 ( 6.299 10.909 8.253) 15.060 12.040 ( 8.998 15.584 -0.624) 18.006 12.040 ( 8.998 15.584 0.624) 18.006 14.188 ( 17.308 29.978 -26.952) 43.870 14.188 ( 17.308 29.978 26.952) 43.870 16.831 ( -12.698 -21.993 -5.176) 25.917 16.831 ( -12.698 -21.993 5.176) 25.917 19.587 ( -5.853 -10.139 -17.551) 21.097 19.587 ( -5.853 -10.139 17.551) 21.097 ======================= Grid point 842 (101/120) ======================= q-point: ( 0.16 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 4.975 8.931 -3.235) 10.723 2.085 ( 4.975 8.931 3.235) 10.723 2.538 ( 8.048 9.372 -12.213) 17.371 2.538 ( 8.048 9.372 12.213) 17.371 3.310 ( 6.678 8.004 -35.755) 37.244 3.310 ( 6.678 8.004 35.755) 37.244 4.046 ( 15.412 30.493 -6.082) 34.704 4.046 ( 15.412 30.493 6.082) 34.704 6.175 ( 25.492 31.644 -7.958) 41.406 6.175 ( 25.492 31.644 7.958) 41.406 7.255 ( -2.089 -5.838 -16.773) 17.883 7.255 ( -2.089 -5.838 16.773) 17.883 10.580 ( -10.039 17.826 -8.262) 22.064 10.580 ( -10.039 17.826 8.262) 22.064 11.453 ( 25.303 1.726 -8.069) 26.614 11.453 ( 25.303 1.726 8.069) 26.614 12.311 ( 6.804 10.916 -3.264) 13.270 12.311 ( 6.804 10.916 3.264) 13.270 14.678 ( 8.961 19.516 -19.022) 28.688 14.678 ( 8.961 19.516 19.022) 28.688 16.511 ( -4.582 -9.821 -1.957) 11.013 16.511 ( -4.582 -9.821 1.957) 11.013 19.365 ( -7.490 -10.336 -17.357) 21.546 19.365 ( -7.490 -10.336 17.357) 21.546 ======================= Grid point 844 (102/120) ======================= q-point: ( 0.21 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 3.861 8.303 -2.335) 9.449 2.250 ( 3.861 8.303 2.335) 9.449 2.780 ( 9.273 8.048 -10.542) 16.183 2.780 ( 9.273 8.048 10.542) 16.183 3.516 ( 7.675 7.263 -29.442) 31.280 3.516 ( 7.675 7.263 29.442) 31.280 4.594 ( 11.411 29.774 -3.801) 32.112 4.594 ( 11.411 29.774 3.801) 32.112 6.491 ( -6.303 -2.695 -22.118) 23.156 6.491 ( -6.303 -2.695 22.118) 23.156 7.559 ( 28.763 19.237 -4.258) 34.864 7.559 ( 28.763 19.237 4.258) 34.864 10.574 ( -12.711 21.414 -8.909) 26.449 10.574 ( -12.711 21.414 8.909) 26.449 11.938 ( 27.279 -0.021 -7.601) 28.318 11.938 ( 27.279 -0.021 7.601) 28.318 12.518 ( 7.028 7.088 -7.610) 12.552 12.518 ( 7.028 7.088 7.610) 12.552 14.892 ( -2.697 12.747 -10.871) 16.968 14.892 ( -2.697 12.747 10.871) 16.968 16.469 ( 5.603 -1.981 -5.774) 8.286 16.469 ( 5.603 -1.981 5.774) 8.286 19.116 ( -8.575 -10.517 -17.096) 21.827 19.116 ( -8.575 -10.517 17.096) 21.827 ======================= Grid point 846 (103/120) ======================= q-point: ( 0.26 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 2.569 7.855 -1.903) 8.481 2.389 ( 2.569 7.855 1.903) 8.481 3.024 ( 9.770 6.646 -6.878) 13.672 3.024 ( 9.770 6.646 6.878) 13.672 3.724 ( 8.041 6.188 -24.364) 26.393 3.724 ( 8.041 6.188 24.364) 26.393 5.039 ( 6.342 26.067 -2.164) 26.914 5.039 ( 6.342 26.067 2.164) 26.914 6.214 ( -14.728 -7.514 -18.435) 24.763 6.214 ( -14.728 -7.514 18.435) 24.763 8.342 ( 34.124 17.924 -3.724) 38.725 8.342 ( 34.124 17.924 3.724) 38.725 10.574 ( -12.761 22.794 -9.174) 27.687 10.574 ( -12.761 22.794 9.174) 27.687 12.361 ( 20.106 -1.739 -6.852) 21.313 12.361 ( 20.106 -1.739 6.852) 21.313 12.740 ( 11.544 6.574 -9.741) 16.473 12.740 ( 11.544 6.574 9.741) 16.473 14.881 ( -10.146 9.420 -4.767) 14.642 14.881 ( -10.146 9.420 4.767) 14.642 16.616 ( 10.158 0.910 -7.488) 12.653 16.616 ( 10.158 0.910 7.488) 12.653 18.854 ( -8.963 -10.375 -16.521) 21.469 18.854 ( -8.963 -10.375 16.521) 21.469 ======================= Grid point 848 (104/120) ======================= q-point: ( 0.32 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 1.078 7.330 -1.740) 7.611 2.499 ( 1.078 7.330 1.740) 7.611 3.250 ( 9.025 4.700 -2.717) 10.532 3.250 ( 9.025 4.700 2.717) 10.532 3.926 ( 8.302 5.330 -20.091) 22.383 3.926 ( 8.302 5.330 20.091) 22.383 5.317 ( 0.307 13.997 -2.903) 14.298 5.317 ( 0.307 13.997 2.903) 14.298 5.906 ( -14.909 2.789 -11.328) 18.931 5.906 ( -14.909 2.789 11.328) 18.931 9.062 ( 30.382 10.420 -3.247) 32.283 9.062 ( 30.382 10.420 3.247) 32.283 10.588 ( -12.402 23.435 -9.407) 28.134 10.588 ( -12.402 23.435 9.407) 28.134 12.596 ( 11.296 -4.356 -5.391) 13.253 12.596 ( 11.296 -4.356 5.391) 13.253 13.064 ( 15.546 7.557 -6.081) 18.324 13.064 ( 15.546 7.557 6.081) 18.324 14.758 ( -13.403 8.137 -3.214) 16.005 14.758 ( -13.403 8.137 3.214) 16.005 16.807 ( 9.741 1.137 -7.790) 12.524 16.807 ( 9.741 1.137 7.790) 12.524 18.598 ( -8.260 -9.548 -15.458) 19.959 18.598 ( -8.260 -9.548 15.458) 19.959 ======================= Grid point 850 (105/120) ======================= q-point: ( 0.37 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -0.555 6.655 -1.719) 6.896 2.575 ( -0.555 6.655 1.719) 6.896 3.426 ( 6.721 2.100 -0.866) 7.095 3.426 ( 6.721 2.100 0.866) 7.095 4.125 ( 8.297 4.649 -15.723) 18.376 4.125 ( 8.297 4.649 15.723) 18.376 5.273 ( -6.998 -6.947 -7.758) 12.547 5.273 ( -6.998 -6.947 7.758) 12.547 5.827 ( -10.993 23.590 -2.443) 26.140 5.827 ( -10.993 23.590 2.443) 26.140 9.599 ( 22.650 2.084 -3.215) 22.972 9.599 ( 22.650 2.084 3.215) 22.972 10.611 ( -12.233 23.579 -9.686) 28.274 10.611 ( -12.233 23.579 9.686) 28.274 12.708 ( 8.094 -6.490 -5.505) 11.745 12.708 ( 8.094 -6.490 5.505) 11.745 13.391 ( 12.383 6.722 -3.088) 14.424 13.391 ( 12.383 6.722 3.088) 14.424 14.594 ( -14.221 8.638 -4.757) 17.305 14.594 ( -14.221 8.638 4.757) 17.305 16.967 ( 7.270 0.300 -6.651) 9.857 16.967 ( 7.270 0.300 6.651) 9.857 18.382 ( -5.866 -7.705 -13.815) 16.871 18.382 ( -5.866 -7.705 13.815) 16.871 ======================= Grid point 852 (106/120) ======================= q-point: ( 0.42 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( -2.249 5.824 -1.735) 6.480 2.614 ( -2.249 5.824 1.735) 6.480 3.522 ( 3.167 -0.695 -1.981) 3.800 3.522 ( 3.167 -0.695 1.981) 3.800 4.288 ( 4.859 2.263 -11.769) 12.932 4.288 ( 4.859 2.263 11.769) 12.932 5.080 ( -3.651 -6.877 -6.736) 10.295 5.080 ( -3.651 -6.877 6.736) 10.295 5.883 ( -12.671 25.669 -0.729) 28.635 5.883 ( -12.671 25.669 0.729) 28.635 9.885 ( 11.753 -6.029 -3.292) 13.613 9.885 ( 11.753 -6.029 3.292) 13.613 10.632 ( -12.607 23.075 -9.856) 28.081 10.632 ( -12.607 23.075 9.856) 28.081 12.757 ( 6.153 -8.317 -5.284) 11.617 12.757 ( 6.153 -8.317 5.284) 11.617 13.605 ( 5.356 2.798 -1.053) 6.134 13.605 ( 5.356 2.798 1.053) 6.134 14.462 ( -11.500 11.784 -6.501) 17.703 14.462 ( -11.500 11.784 6.501) 17.703 17.060 ( 3.620 -1.420 -4.280) 5.783 17.060 ( 3.620 -1.420 4.280) 5.783 18.252 ( -1.254 -4.717 -12.054) 13.005 18.252 ( -1.254 -4.717 12.054) 13.005 ======================= Grid point 880 (107/120) ======================= q-point: ( 0.16 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 4.816 8.342 -2.054) 9.849 2.261 ( 4.816 8.342 2.054) 9.849 2.736 ( 5.830 10.097 -10.720) 15.838 2.736 ( 5.830 10.097 10.720) 15.838 3.485 ( 5.154 8.927 -30.059) 31.778 3.485 ( 5.154 8.927 30.059) 31.778 4.656 ( 16.425 28.449 -3.712) 33.059 4.656 ( 16.425 28.449 3.712) 33.059 6.537 ( -0.064 -0.112 -21.458) 21.458 6.537 ( -0.064 -0.112 21.458) 21.458 7.391 ( 13.421 23.247 -1.331) 26.876 7.391 ( 13.421 23.247 1.331) 26.876 10.896 ( 6.469 11.204 -8.100) 15.264 10.896 ( 6.469 11.204 8.100) 15.264 11.598 ( 7.846 13.590 -7.786) 17.518 11.598 ( 7.846 13.590 7.786) 17.518 12.493 ( 4.376 7.580 -8.016) 11.869 12.493 ( 4.376 7.580 8.016) 11.869 14.992 ( 6.172 10.690 -12.969) 17.904 14.992 ( 6.172 10.690 12.969) 17.904 16.401 ( -0.448 -0.776 -6.687) 6.746 16.401 ( -0.448 -0.776 6.687) 6.746 19.138 ( -6.834 -11.837 -17.194) 21.965 19.138 ( -6.834 -11.837 17.194) 21.965 ======================= Grid point 882 (108/120) ======================= q-point: ( 0.21 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 3.622 8.385 -1.550) 9.265 2.421 ( 3.622 8.385 1.550) 9.265 2.946 ( 7.244 8.213 -7.352) 13.190 2.946 ( 7.244 8.213 7.352) 13.190 3.668 ( 6.045 7.558 -25.332) 27.118 3.668 ( 6.045 7.558 25.332) 27.118 5.166 ( 9.710 24.386 -1.142) 26.273 5.166 ( 9.710 24.386 1.142) 26.273 6.367 ( -9.408 -6.521 -18.584) 21.826 6.367 ( -9.408 -6.521 18.584) 21.826 8.012 ( 24.794 23.505 -3.900) 34.387 8.012 ( 24.794 23.505 3.900) 34.387 11.031 ( -8.651 21.748 -8.406) 24.869 11.031 ( -8.651 21.748 8.406) 24.869 11.969 ( 21.381 3.767 -7.255) 22.890 11.969 ( 21.381 3.767 7.255) 22.890 12.647 ( 6.141 6.092 -11.220) 14.167 12.647 ( 6.141 6.092 11.220) 14.167 15.106 ( -3.395 7.683 -7.273) 11.111 15.106 ( -3.395 7.683 7.273) 11.111 16.471 ( 6.637 2.360 -9.045) 11.464 16.471 ( 6.637 2.360 9.045) 11.464 18.888 ( -7.748 -11.755 -16.785) 21.908 18.888 ( -7.748 -11.755 16.785) 21.908 ======================= Grid point 884 (109/120) ======================= q-point: ( 0.26 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 1.938 8.439 -1.436) 8.777 2.557 ( 1.938 8.439 1.436) 8.777 3.152 ( 7.772 5.774 -3.320) 10.235 3.152 ( 7.772 5.774 3.320) 10.235 3.851 ( 6.738 6.326 -21.257) 23.180 3.851 ( 6.738 6.326 21.257) 23.180 5.429 ( -0.304 7.085 -5.305) 8.856 5.429 ( -0.304 7.085 5.305) 8.856 6.204 ( -8.887 11.300 -9.433) 17.194 6.204 ( -8.887 11.300 9.433) 17.194 8.663 ( 26.739 13.427 -3.571) 30.133 8.663 ( 26.739 13.427 3.571) 30.133 11.076 ( -12.678 25.264 -8.371) 29.481 11.076 ( -12.678 25.264 8.371) 29.481 12.332 ( 16.092 -0.490 -5.612) 17.049 12.332 ( 16.092 -0.490 5.612) 17.049 12.867 ( 12.589 5.873 -9.958) 17.092 12.867 ( 12.589 5.873 9.958) 17.092 15.058 ( -9.911 7.609 -3.225) 12.904 15.058 ( -9.911 7.609 3.225) 12.904 16.646 ( 9.548 2.196 -9.329) 13.528 16.646 ( 9.548 2.196 9.329) 13.528 18.633 ( -7.714 -11.105 -15.908) 20.878 18.633 ( -7.714 -11.105 15.908) 20.878 ======================= Grid point 886 (110/120) ======================= q-point: ( 0.32 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( -0.003 8.265 -1.512) 8.402 2.659 ( -0.003 8.265 1.512) 8.402 3.327 ( 6.951 2.786 -0.653) 7.517 3.327 ( 6.951 2.786 0.653) 7.517 4.036 ( 7.415 5.561 -17.018) 19.378 4.036 ( 7.415 5.561 17.018) 19.378 5.321 ( -7.377 -8.953 -8.748) 14.529 5.321 ( -7.377 -8.953 8.748) 14.529 6.281 ( -8.584 28.913 -2.638) 30.276 6.281 ( -8.584 28.913 2.638) 30.276 9.201 ( 24.128 3.045 -3.499) 24.570 9.201 ( 24.128 3.045 3.499) 24.570 11.107 ( -13.598 26.399 -8.421) 30.866 11.107 ( -13.598 26.399 8.421) 30.866 12.521 ( 8.090 -2.619 -5.969) 10.389 12.521 ( 8.090 -2.619 5.969) 10.389 13.185 ( 15.976 4.030 -5.399) 17.339 13.185 ( 15.976 4.030 5.399) 17.339 14.938 ( -12.909 9.351 -1.923) 16.055 14.938 ( -12.909 9.351 1.923) 16.055 16.827 ( 8.785 0.970 -8.339) 12.152 16.827 ( 8.785 0.970 8.339) 12.152 18.401 ( -6.330 -9.609 -14.355) 18.398 18.401 ( -6.330 -9.609 14.355) 18.398 ======================= Grid point 888 (111/120) ======================= q-point: ( 0.37 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -2.019 7.750 -1.628) 8.173 2.723 ( -2.019 7.750 1.628) 8.173 3.445 ( 4.753 -0.302 -1.891) 5.124 3.445 ( 4.753 -0.302 1.891) 5.124 4.217 ( 6.711 4.490 -12.356) 14.760 4.217 ( 6.711 4.490 12.356) 14.760 5.086 ( -6.436 -9.916 -6.963) 13.720 5.086 ( -6.436 -9.916 6.963) 13.720 6.411 ( -12.757 31.721 -1.449) 34.221 6.411 ( -12.757 31.721 1.449) 34.221 9.556 ( 17.605 -6.320 -3.637) 19.056 9.556 ( 17.605 -6.320 3.637) 19.056 11.133 ( -14.201 26.572 -8.653) 31.346 11.133 ( -14.201 26.572 8.653) 31.346 12.595 ( 4.805 -4.264 -7.137) 9.602 12.595 ( 4.805 -4.264 7.137) 9.602 13.460 ( 11.813 -0.059 -2.413) 12.057 13.460 ( 11.813 -0.059 2.413) 12.057 14.816 ( -12.986 12.696 -2.447) 18.325 14.816 ( -12.986 12.696 2.447) 18.325 16.962 ( 5.987 -0.783 -6.025) 8.530 16.962 ( 5.987 -0.783 6.025) 8.530 18.229 ( -3.048 -7.099 -12.121) 14.374 18.229 ( -3.048 -7.099 12.121) 14.374 ======================= Grid point 890 (112/120) ======================= q-point: ( 0.42 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -3.961 6.860 -1.679) 8.097 2.745 ( -3.961 6.860 1.679) 8.097 3.485 ( 1.605 -2.780 -2.279) 3.937 3.485 ( 1.605 -2.780 2.279) 3.937 4.315 ( -0.209 0.361 -9.625) 9.634 4.315 ( -0.209 0.361 9.625) 9.634 4.962 ( 2.686 -4.652 -5.845) 7.938 4.962 ( 2.686 -4.652 5.845) 7.938 6.461 ( -17.457 30.236 -1.349) 34.939 6.461 ( -17.457 30.236 1.349) 34.939 9.680 ( 7.964 -13.794 -3.729) 16.358 9.680 ( 7.964 -13.794 3.729) 16.358 11.143 ( -15.101 26.156 -8.791) 31.456 11.143 ( -15.101 26.156 8.791) 31.456 12.614 ( 3.138 -5.435 -7.455) 9.745 12.614 ( 3.138 -5.435 7.455) 9.745 13.568 ( 3.332 -5.771 -0.175) 6.667 13.568 ( 3.332 -5.771 0.175) 6.667 14.762 ( -9.506 16.466 -2.779) 19.215 14.762 ( -9.506 16.466 2.779) 19.215 17.012 ( 1.832 -3.173 -3.869) 5.329 17.012 ( 1.832 -3.173 3.869) 5.329 18.164 ( 2.201 -3.812 -10.686) 11.557 18.164 ( 2.201 -3.812 10.687) 11.557 ======================= Grid point 922 (113/120) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( 4.404 7.628 -1.199) 8.889 2.586 ( 4.404 7.628 1.199) 8.889 3.110 ( 4.459 7.723 -3.453) 9.563 3.110 ( 4.459 7.723 3.453) 9.563 3.823 ( 4.443 7.696 -21.735) 23.481 3.823 ( 4.443 7.696 21.735) 23.481 5.467 ( 1.619 2.805 -6.316) 7.098 5.467 ( 1.619 2.805 6.316) 7.098 6.359 ( 4.762 8.247 -8.562) 12.806 6.359 ( 4.762 8.247 8.562) 12.806 8.478 ( 12.563 21.760 -3.720) 25.400 8.478 ( 12.563 21.760 3.720) 25.400 11.388 ( 7.053 12.216 -6.529) 15.544 11.388 ( 7.053 12.216 6.529) 15.544 12.122 ( 6.538 11.324 -5.430) 14.158 12.122 ( 6.538 11.324 5.430) 14.158 12.783 ( 4.426 7.666 -12.114) 15.003 12.783 ( 4.426 7.666 12.114) 15.003 15.197 ( 0.865 1.499 -4.513) 4.834 15.197 ( 0.865 1.499 4.513) 4.834 16.562 ( 3.616 6.263 -10.477) 12.731 16.562 ( 3.616 6.263 10.477) 12.731 18.645 ( -6.915 -11.977 -16.079) 21.208 18.645 ( -6.915 -11.977 16.079) 21.208 ======================= Grid point 924 (114/120) ======================= q-point: ( 0.26 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 2.364 8.115 -1.235) 8.543 2.727 ( 2.364 8.115 1.235) 8.543 3.254 ( 4.873 4.149 -0.333) 6.409 3.254 ( 4.873 4.149 0.333) 6.409 3.984 ( 5.508 6.812 -17.855) 19.888 3.984 ( 5.508 6.812 17.855) 19.888 5.348 ( -6.819 -10.445 -9.270) 15.542 5.348 ( -6.819 -10.445 9.270) 15.542 6.637 ( 2.931 26.339 -2.624) 26.631 6.637 ( 2.931 26.339 2.624) 26.631 8.882 ( 15.748 8.007 -3.705) 18.051 8.882 ( 15.748 8.007 3.705) 18.051 11.546 ( -5.888 19.474 -5.405) 21.050 11.546 ( -5.888 19.474 5.405) 21.050 12.365 ( 9.542 4.168 -3.331) 10.932 12.365 ( 9.542 4.168 3.331) 10.932 12.976 ( 10.420 4.852 -9.294) 14.781 12.976 ( 10.420 4.852 9.294) 14.781 15.185 ( -5.312 4.788 -2.640) 7.623 15.185 ( -5.312 4.788 2.640) 7.623 16.707 ( 6.467 3.816 -10.048) 12.544 16.707 ( 6.467 3.816 10.048) 12.544 18.410 ( -6.382 -10.646 -14.695) 19.236 18.410 ( -6.382 -10.646 14.695) 19.236 ======================= Grid point 926 (115/120) ======================= q-point: ( 0.32 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -0.274 8.387 -1.478) 8.520 2.830 ( -0.274 8.387 1.478) 8.520 3.360 ( 4.435 0.323 -1.776) 4.788 3.360 ( 4.435 0.323 1.776) 4.788 4.155 ( 6.249 6.231 -13.190) 15.870 4.155 ( 6.249 6.231 13.190) 15.870 5.099 ( -7.353 -11.677 -7.086) 15.512 5.099 ( -7.353 -11.677 7.086) 15.512 6.919 ( -5.729 32.270 -1.864) 32.827 6.919 ( -5.729 32.270 1.864) 32.827 9.183 ( 16.224 -4.824 -3.794) 17.346 9.183 ( 16.224 -4.824 3.794) 17.346 11.612 ( -10.019 21.936 -5.898) 24.826 11.612 ( -10.019 21.936 5.898) 24.826 12.507 ( 3.535 1.852 -5.785) 7.028 12.507 ( 3.535 1.852 5.785) 7.028 13.222 ( 13.442 -0.295 -4.606) 14.213 13.222 ( 13.442 -0.295 4.606) 14.213 15.128 ( -8.546 9.045 -1.621) 12.549 15.128 ( -8.546 9.045 1.621) 12.549 16.849 ( 6.279 1.165 -8.086) 10.304 16.849 ( 6.279 1.165 8.086) 10.304 18.215 ( -4.319 -8.476 -12.338) 15.579 18.215 ( -4.319 -8.476 12.338) 15.579 ======================= Grid point 928 (116/120) ======================= q-point: ( 0.37 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -3.020 7.976 -1.682) 8.693 2.885 ( -3.020 7.976 1.682) 8.693 3.414 ( 3.077 -2.640 -2.310) 4.666 3.414 ( 3.077 -2.640 2.310) 4.666 4.308 ( 3.506 4.411 -8.696) 10.362 4.308 ( 3.506 4.411 8.696) 10.362 4.893 ( -2.555 -8.853 -4.892) 10.432 4.893 ( -2.555 -8.853 4.892) 10.432 7.075 ( -14.438 32.810 -1.965) 35.900 7.075 ( -14.438 32.810 1.965) 35.900 9.345 ( 12.926 -14.211 -3.889) 19.600 9.345 ( 12.926 -14.211 3.889) 19.600 11.644 ( -11.950 22.316 -6.533) 26.144 11.644 ( -11.950 22.316 6.533) 26.144 12.551 ( 0.577 0.642 -8.260) 8.305 12.551 ( 0.577 0.642 8.260) 8.305 13.396 ( 8.842 -5.961 -1.780) 10.811 13.396 ( 8.842 -5.961 1.780) 10.811 15.083 ( -8.825 12.718 -0.927) 15.508 15.083 ( -8.825 12.718 0.927) 15.508 16.938 ( 3.586 -1.487 -4.877) 6.233 16.938 ( 3.586 -1.487 4.877) 6.233 18.099 ( -0.327 -5.520 -9.491) 10.984 18.099 ( -0.327 -5.520 9.491) 10.984 ======================= Grid point 962 (117/120) ======================= q-point: ( 0.26 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 3.932 6.810 -1.337) 7.976 2.880 ( 3.932 6.810 1.337) 7.976 3.317 ( 1.183 2.049 -1.691) 2.909 3.317 ( 1.183 2.049 1.691) 2.909 4.131 ( 4.438 7.686 -13.562) 16.207 4.131 ( 4.438 7.686 13.562) 16.207 5.105 ( -7.186 -12.446 -7.127) 16.041 5.105 ( -7.186 -12.446 7.127) 16.041 7.160 ( 13.682 23.698 -1.977) 27.436 7.160 ( 13.682 23.698 1.977) 27.436 8.990 ( 1.572 2.722 -3.867) 4.984 8.990 ( 1.572 2.722 3.867) 4.984 11.834 ( 5.222 9.044 -0.010) 10.444 11.834 ( 5.222 9.044 0.010) 10.444 12.496 ( 4.358 7.549 -1.727) 8.886 12.496 ( 4.358 7.549 1.727) 8.886 13.073 ( 2.869 4.969 -6.821) 8.913 13.073 ( 2.869 4.969 6.821) 8.913 15.257 ( 1.443 2.499 -2.896) 4.088 15.257 ( 1.443 2.499 2.896) 4.088 16.794 ( 2.543 4.405 -9.206) 10.518 16.794 ( 2.543 4.405 9.206) 10.518 18.210 ( -5.056 -8.757 -12.452) 16.041 18.210 ( -5.056 -8.757 12.452) 16.041 ======================= Grid point 964 (118/120) ======================= q-point: ( 0.32 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 0.413 7.708 -1.681) 7.900 2.995 ( 0.413 7.708 1.681) 7.900 3.340 ( 1.712 -2.218 -2.200) 3.562 3.340 ( 1.712 -2.218 2.200) 3.562 4.292 ( 4.769 7.207 -8.720) 12.277 4.292 ( 4.769 7.207 8.720) 12.277 4.866 ( -5.696 -11.026 -4.055) 13.056 4.866 ( -5.696 -11.026 4.055) 13.056 7.560 ( -0.523 30.038 -2.365) 30.136 7.560 ( -0.523 30.038 2.365) 30.136 9.006 ( 6.513 -12.397 -3.888) 14.534 9.006 ( 6.513 -12.397 3.889) 14.534 11.950 ( -2.475 10.638 -2.963) 11.317 11.950 ( -2.475 10.638 2.963) 11.317 12.617 ( -0.844 8.881 -6.381) 10.968 12.617 ( -0.844 8.881 6.381) 10.968 13.177 ( 7.702 -4.068 -2.842) 9.163 13.177 ( 7.702 -4.068 2.842) 9.163 15.292 ( -2.689 6.657 -3.318) 7.909 15.292 ( -2.689 6.657 3.318) 7.909 16.873 ( 2.894 1.155 -6.394) 7.112 16.873 ( 2.894 1.155 6.394) 7.112 18.065 ( -2.482 -6.022 -8.841) 10.981 18.065 ( -2.482 -6.022 8.841) 10.981 ======================= Grid point 966 (119/120) ======================= q-point: ( 0.37 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( -4.062 7.035 -1.914) 8.346 3.040 ( -4.062 7.035 1.914) 8.346 3.342 ( 2.462 -4.264 -2.201) 5.393 3.342 ( 2.462 -4.264 2.201) 5.393 4.395 ( -2.290 3.967 -5.473) 7.137 4.395 ( -2.290 3.967 5.473) 7.137 4.734 ( 3.696 -6.402 -2.626) 7.845 4.734 ( 3.696 -6.402 2.626) 7.845 7.715 ( -16.744 29.002 -2.619) 33.590 7.715 ( -16.744 29.002 2.619) 33.590 8.995 ( 11.161 -19.331 -3.839) 22.649 8.995 ( 11.161 -19.331 3.839) 22.649 11.981 ( -5.700 9.873 -3.552) 11.941 11.981 ( -5.700 9.873 3.552) 11.941 12.652 ( -5.373 9.306 -8.608) 13.768 12.652 ( -5.373 9.305 8.608) 13.768 13.230 ( 5.724 -9.914 -2.419) 11.701 13.230 ( 5.724 -9.914 2.419) 11.701 15.301 ( -4.640 8.037 -3.481) 9.911 15.301 ( -4.640 8.037 3.481) 9.911 16.907 ( 0.771 -1.336 -3.468) 3.796 16.907 ( 0.771 -1.336 3.468) 3.796 18.011 ( 1.764 -3.056 -6.029) 6.985 18.011 ( 1.764 -3.056 6.029) 6.985 ======================= Grid point 1004 (120/120) ======================= q-point: ( 0.32 0.32 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 8.58e-05 8.58e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( 3.240 5.612 -2.241) 6.857 3.135 ( 3.240 5.612 2.241) 6.857 3.275 ( -2.163 -3.747 -1.811) 4.690 3.275 ( -2.163 -3.747 1.811) 4.690 4.446 ( 4.357 7.546 -4.315) 9.724 4.446 ( 4.357 7.546 4.315) 9.724 4.658 ( -5.127 -8.879 -0.697) 10.277 4.658 ( -5.127 -8.879 0.697) 10.277 8.109 ( 12.663 21.932 -2.917) 25.493 8.109 ( 12.663 21.932 2.917) 25.493 8.700 ( -9.173 -15.888 -3.558) 18.688 8.700 ( -9.173 -15.888 3.558) 18.688 12.070 ( 1.340 2.322 -1.578) 3.111 12.070 ( 1.340 2.322 1.578) 3.111 12.821 ( 5.246 9.087 -6.419) 12.300 12.821 ( 5.246 9.087 6.419) 12.300 13.067 ( -3.483 -6.033 -1.121) 7.056 13.067 ( -3.483 -6.033 1.121) 7.056 15.387 ( 1.412 2.445 -4.614) 5.410 15.387 ( 1.412 2.445 4.614) 5.410 16.892 ( 0.301 0.522 -2.753) 2.818 16.892 ( 0.301 0.522 2.753) 2.818 17.979 ( -1.286 -2.227 -3.659) 4.472 17.979 ( -1.286 -2.227 3.659) 4.472 =================== 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 3/34656 10.0 2075.722 2075.722 1536.722 0.000 0.000 0.000 3/34656 20.0 668.257 668.257 631.143 0.000 -0.000 0.000 3/34656 30.0 365.723 365.723 476.112 0.000 -0.000 0.000 3/34656 40.0 270.535 270.535 364.188 0.000 -0.000 0.000 3/34656 50.0 220.457 220.457 294.089 0.000 -0.000 0.000 3/34656 60.0 183.989 183.989 245.786 0.000 -0.000 0.000 3/34656 70.0 155.009 155.009 208.863 0.000 -0.000 0.000 3/34656 80.0 131.773 131.773 179.074 0.000 -0.000 0.000 3/34656 90.0 113.189 113.189 154.580 0.000 -0.000 0.000 3/34656 100.0 98.314 98.314 134.350 0.000 -0.000 0.000 3/34656 110.0 86.349 86.349 117.627 0.000 -0.000 0.000 3/34656 120.0 76.645 76.645 103.784 0.000 -0.000 0.000 3/34656 130.0 68.698 68.698 92.289 0.000 -0.000 0.000 3/34656 140.0 62.120 62.120 82.700 0.000 -0.000 0.000 3/34656 150.0 56.619 56.619 74.654 0.000 -0.000 0.000 3/34656 160.0 51.970 51.970 67.858 0.000 -0.000 0.000 3/34656 170.0 48.003 48.003 62.079 0.000 -0.000 0.000 3/34656 180.0 44.587 44.587 57.127 0.000 -0.000 0.000 3/34656 190.0 41.619 41.619 52.856 0.000 -0.000 0.000 3/34656 200.0 39.022 39.022 49.145 0.000 -0.000 0.000 3/34656 210.0 36.731 36.731 45.899 0.000 -0.000 0.000 3/34656 220.0 34.698 34.698 43.043 0.000 -0.000 0.000 3/34656 230.0 32.881 32.881 40.513 0.000 -0.000 0.000 3/34656 240.0 31.249 31.249 38.261 0.000 -0.000 0.000 3/34656 250.0 29.775 29.775 36.244 0.000 -0.000 0.000 3/34656 260.0 28.438 28.438 34.429 0.000 -0.000 0.000 3/34656 270.0 27.219 27.219 32.789 0.000 -0.000 0.000 3/34656 280.0 26.103 26.103 31.300 0.000 -0.000 0.000 3/34656 290.0 25.078 25.078 29.942 0.000 -0.000 0.000 3/34656 300.0 24.133 24.133 28.699 0.000 -0.000 0.000 3/34656 310.0 23.259 23.259 27.558 0.000 0.000 0.000 3/34656 320.0 22.448 22.448 26.506 0.000 0.000 0.000 3/34656 330.0 21.694 21.694 25.533 0.000 0.000 0.000 3/34656 340.0 20.990 20.990 24.632 0.000 0.000 0.000 3/34656 350.0 20.332 20.332 23.794 0.000 0.000 0.000 3/34656 360.0 19.716 19.716 23.013 0.000 0.000 0.000 3/34656 370.0 19.136 19.136 22.283 0.000 0.000 0.000 3/34656 380.0 18.591 18.591 21.599 0.000 0.000 0.000 3/34656 390.0 18.077 18.077 20.958 0.000 0.000 0.000 3/34656 400.0 17.592 17.592 20.355 0.000 0.000 0.000 3/34656 410.0 17.133 17.133 19.787 0.000 0.000 0.000 3/34656 420.0 16.698 16.698 19.251 0.000 0.000 0.000 3/34656 430.0 16.285 16.285 18.744 0.000 0.000 0.000 3/34656 440.0 15.892 15.892 18.264 0.000 0.000 0.000 3/34656 450.0 15.519 15.519 17.808 0.000 0.000 0.000 3/34656 460.0 15.163 15.163 17.376 0.000 0.000 0.000 3/34656 470.0 14.823 14.823 16.965 0.000 0.000 0.000 3/34656 480.0 14.499 14.499 16.574 0.000 0.000 0.000 3/34656 490.0 14.189 14.189 16.200 0.000 0.000 0.000 3/34656 500.0 13.892 13.892 15.844 0.000 0.000 0.000 3/34656 510.0 13.608 13.608 15.504 0.000 0.000 0.000 3/34656 520.0 13.335 13.335 15.178 0.000 0.000 0.000 3/34656 530.0 13.073 13.073 14.866 0.000 0.000 0.000 3/34656 540.0 12.822 12.822 14.567 0.000 0.000 0.000 3/34656 550.0 12.580 12.580 14.281 0.000 0.000 0.000 3/34656 560.0 12.348 12.348 14.005 0.000 0.000 0.000 3/34656 570.0 12.124 12.124 13.741 0.000 0.000 0.000 3/34656 580.0 11.908 11.908 13.486 0.000 0.000 0.000 3/34656 590.0 11.700 11.700 13.241 0.000 0.000 0.000 3/34656 600.0 11.499 11.499 13.005 0.000 0.000 0.000 3/34656 610.0 11.305 11.305 12.778 0.000 0.000 0.000 3/34656 620.0 11.118 11.118 12.558 0.000 0.000 0.000 3/34656 630.0 10.937 10.937 12.346 0.000 0.000 0.000 3/34656 640.0 10.761 10.761 12.141 0.000 0.000 0.000 3/34656 650.0 10.592 10.592 11.944 0.000 0.000 0.000 3/34656 660.0 10.427 10.427 11.752 0.000 0.000 0.000 3/34656 670.0 10.268 10.268 11.567 0.000 0.000 0.000 3/34656 680.0 10.114 10.114 11.388 0.000 0.000 0.000 3/34656 690.0 9.964 9.964 11.214 0.000 0.000 0.000 3/34656 700.0 9.819 9.819 11.046 0.000 0.000 0.000 3/34656 710.0 9.678 9.678 10.883 0.000 0.000 0.000 3/34656 720.0 9.541 9.541 10.724 0.000 0.000 0.000 3/34656 730.0 9.408 9.408 10.570 0.000 0.000 0.000 3/34656 740.0 9.278 9.278 10.421 0.000 0.000 0.000 3/34656 750.0 9.152 9.152 10.276 0.000 0.000 0.000 3/34656 760.0 9.030 9.030 10.135 0.000 0.000 0.000 3/34656 770.0 8.911 8.911 9.998 0.000 0.000 0.000 3/34656 780.0 8.795 8.795 9.865 0.000 0.000 0.000 3/34656 790.0 8.682 8.682 9.735 0.000 0.000 0.000 3/34656 800.0 8.572 8.572 9.608 0.000 0.000 0.000 3/34656 810.0 8.464 8.464 9.485 0.000 0.000 0.000 3/34656 820.0 8.360 8.360 9.365 0.000 0.000 0.000 3/34656 830.0 8.258 8.258 9.249 0.000 0.000 0.000 3/34656 840.0 8.158 8.158 9.135 0.000 0.000 0.000 3/34656 850.0 8.061 8.061 9.024 0.000 0.000 0.000 3/34656 860.0 7.966 7.966 8.915 0.000 0.000 0.000 3/34656 870.0 7.874 7.874 8.809 0.000 0.000 0.000 3/34656 880.0 7.783 7.783 8.706 0.000 0.000 0.000 3/34656 890.0 7.695 7.695 8.605 0.000 0.000 0.000 3/34656 900.0 7.608 7.608 8.507 0.000 0.000 0.000 3/34656 910.0 7.524 7.524 8.411 0.000 0.000 0.000 3/34656 920.0 7.441 7.441 8.317 0.000 0.000 0.000 3/34656 930.0 7.361 7.361 8.225 0.000 0.000 0.000 3/34656 940.0 7.281 7.281 8.135 0.000 0.000 0.000 3/34656 950.0 7.204 7.204 8.047 0.000 0.000 0.000 3/34656 960.0 7.128 7.128 7.961 0.000 0.000 0.000 3/34656 970.0 7.054 7.054 7.877 0.000 0.000 0.000 3/34656 980.0 6.982 6.982 7.794 0.000 0.000 0.000 3/34656 990.0 6.911 6.911 7.714 0.000 0.000 0.000 3/34656 1000.0 6.841 6.841 7.635 0.000 0.000 0.000 3/34656 Thermal conductivity related properties were written into "kappa-m19194.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:51:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|