----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:24:49]------------------------- 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 2.881063333981535 0.000000000000000 0.000000000000000 b -1.440531666990768 2.495074037139900 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 2 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 3 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 4 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 *7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.881063333981535 0.000000000000000 0.000000000000000 b -1.440531666990768 2.495074037139900 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 > 4 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 *7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 7 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.524253335926140 0.000000000000000 0.000000000000000 b -5.762126667963072 9.980296148559599 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.57849176430324 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.57849176430324 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.57849176430324 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.57849176430324 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.57849176430324 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.57849176430324 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.57849176430324 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.57849176430324 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.57849176430324 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.57849176430324 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.57849176430324 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.57849176430324 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.57849176430324 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.57849176430324 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.57849176430324 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.07849176430324 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.07849176430324 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.07849176430324 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.07849176430324 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.07849176430324 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.07849176430324 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.07849176430324 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.07849176430324 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.07849176430324 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.07849176430324 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.07849176430324 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.07849176430324 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.07849176430324 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.07849176430324 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.07849176430324 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.92150823569676 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.92150823569676 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.92150823569676 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.92150823569676 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.92150823569676 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.92150823569676 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.92150823569676 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.92150823569676 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.92150823569676 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.92150823569676 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.92150823569676 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.92150823569676 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.92150823569676 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.92150823569676 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.92150823569676 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.42150823569676 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.42150823569676 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.42150823569676 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.42150823569676 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.42150823569676 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.42150823569676 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.42150823569676 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.42150823569676 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.42150823569676 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.42150823569676 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.42150823569676 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.42150823569676 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.42150823569676 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42150823569676 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.42150823569676 15.999 > 4 *65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 5 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 5 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 5 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 5 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 5 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 5 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 5 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 5 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 5 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 5 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 5 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 6 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 6 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 6 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 6 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 6 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 6 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 6 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 6 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 6 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 6 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 6 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 6 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 6 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 6 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 6 *97 Ag 0.16666666666667 0.08333333333333 0.25000000000000 107.868 > 7 98 Ag 0.41666666666667 0.08333333333333 0.25000000000000 107.868 > 7 99 Ag 0.66666666666667 0.08333333333333 0.25000000000000 107.868 > 7 100 Ag 0.91666666666667 0.08333333333333 0.25000000000000 107.868 > 7 101 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 7 102 Ag 0.41666666666667 0.33333333333333 0.25000000000000 107.868 > 7 103 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 7 104 Ag 0.91666666666667 0.33333333333333 0.25000000000000 107.868 > 7 105 Ag 0.16666666666667 0.58333333333333 0.25000000000000 107.868 > 7 106 Ag 0.41666666666667 0.58333333333333 0.25000000000000 107.868 > 7 107 Ag 0.66666666666667 0.58333333333333 0.25000000000000 107.868 > 7 108 Ag 0.91666666666667 0.58333333333333 0.25000000000000 107.868 > 7 109 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 7 110 Ag 0.41666666666667 0.83333333333333 0.25000000000000 107.868 > 7 111 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 7 112 Ag 0.91666666666667 0.83333333333333 0.25000000000000 107.868 > 7 113 Ag 0.08333333333333 0.16666666666667 0.75000000000000 107.868 > 8 114 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 8 115 Ag 0.58333333333333 0.16666666666667 0.75000000000000 107.868 > 8 116 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 8 117 Ag 0.08333333333333 0.41666666666667 0.75000000000000 107.868 > 8 118 Ag 0.33333333333333 0.41666666666667 0.75000000000000 107.868 > 8 119 Ag 0.58333333333333 0.41666666666667 0.75000000000000 107.868 > 8 120 Ag 0.83333333333333 0.41666666666667 0.75000000000000 107.868 > 8 121 Ag 0.08333333333333 0.66666666666667 0.75000000000000 107.868 > 8 122 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 8 123 Ag 0.58333333333333 0.66666666666667 0.75000000000000 107.868 > 8 124 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 8 125 Ag 0.08333333333333 0.91666666666667 0.75000000000000 107.868 > 8 126 Ag 0.33333333333333 0.91666666666667 0.75000000000000 107.868 > 8 127 Ag 0.58333333333333 0.91666666666667 0.75000000000000 107.868 > 8 128 Ag 0.83333333333333 0.91666666666667 0.75000000000000 107.868 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2161288 0.0000000 0.0000000 0.0000000 6.2161288 0.0000000 0.0000000 0.0000000 5.4566094 -------------------------- Born effective charges -------------------------- 1 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 2 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 3 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 4 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 5 Al 3.0857298 0.0000000 0.0000000 0.0000000 3.0857298 0.0000000 0.0000000 0.0000000 3.0219096 6 Al 3.0857298 0.0000000 0.0000000 0.0000000 3.0857298 0.0000000 0.0000000 0.0000000 3.0219096 7 Ag 0.9034544 0.0000000 0.0000000 0.0000000 0.9034544 0.0000000 0.0000000 0.0000000 1.7405884 8 Ag 0.9034544 0.0000000 0.0000000 0.0000000 0.9034544 0.0000000 0.0000000 0.0000000 1.7405884 ---------------------------------------------------------------------------- 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: 242 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: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.201 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 242 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:24:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:54]------------------------- 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 2.881063333981535 0.000000000000000 0.000000000000000 b -1.440531666990768 2.495074037139900 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 2 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 3 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 4 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.524253335926140 0.000000000000000 0.000000000000000 b -5.762126667963072 9.980296148559599 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.57849176430324 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.57849176430324 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.57849176430324 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.57849176430324 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.57849176430324 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.57849176430324 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.57849176430324 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.57849176430324 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.57849176430324 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.57849176430324 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.57849176430324 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.57849176430324 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.57849176430324 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.57849176430324 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.57849176430324 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.07849176430324 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.07849176430324 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.07849176430324 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.07849176430324 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.07849176430324 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.07849176430324 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.07849176430324 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.07849176430324 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.07849176430324 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.07849176430324 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.07849176430324 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.07849176430324 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.07849176430324 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.07849176430324 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.07849176430324 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.92150823569676 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.92150823569676 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.92150823569676 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.92150823569676 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.92150823569676 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.92150823569676 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.92150823569676 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.92150823569676 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.92150823569676 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.92150823569676 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.92150823569676 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.92150823569676 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.92150823569676 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.92150823569676 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.92150823569676 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.42150823569676 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.42150823569676 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.42150823569676 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.42150823569676 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.42150823569676 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.42150823569676 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.42150823569676 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.42150823569676 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.42150823569676 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.42150823569676 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.42150823569676 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.42150823569676 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.42150823569676 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.42150823569676 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.42150823569676 15.999 > 49 65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 65 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 65 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 65 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 65 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 65 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 65 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 65 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 65 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 65 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 65 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 65 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 65 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 65 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 65 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 65 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 65 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 81 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 81 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 81 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 81 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 81 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 81 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 81 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 81 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 81 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 81 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 81 97 Ag 0.16666666666667 0.08333333333333 0.25000000000000 107.868 > 97 98 Ag 0.41666666666667 0.08333333333333 0.25000000000000 107.868 > 97 99 Ag 0.66666666666667 0.08333333333333 0.25000000000000 107.868 > 97 100 Ag 0.91666666666667 0.08333333333333 0.25000000000000 107.868 > 97 101 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 97 102 Ag 0.41666666666667 0.33333333333333 0.25000000000000 107.868 > 97 103 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 97 104 Ag 0.91666666666667 0.33333333333333 0.25000000000000 107.868 > 97 105 Ag 0.16666666666667 0.58333333333333 0.25000000000000 107.868 > 97 106 Ag 0.41666666666667 0.58333333333333 0.25000000000000 107.868 > 97 107 Ag 0.66666666666667 0.58333333333333 0.25000000000000 107.868 > 97 108 Ag 0.91666666666667 0.58333333333333 0.25000000000000 107.868 > 97 109 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 97 110 Ag 0.41666666666667 0.83333333333333 0.25000000000000 107.868 > 97 111 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 97 112 Ag 0.91666666666667 0.83333333333333 0.25000000000000 107.868 > 97 113 Ag 0.08333333333333 0.16666666666667 0.75000000000000 107.868 > 113 114 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 113 115 Ag 0.58333333333333 0.16666666666667 0.75000000000000 107.868 > 113 116 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 113 117 Ag 0.08333333333333 0.41666666666667 0.75000000000000 107.868 > 113 118 Ag 0.33333333333333 0.41666666666667 0.75000000000000 107.868 > 113 119 Ag 0.58333333333333 0.41666666666667 0.75000000000000 107.868 > 113 120 Ag 0.83333333333333 0.41666666666667 0.75000000000000 107.868 > 113 121 Ag 0.08333333333333 0.66666666666667 0.75000000000000 107.868 > 113 122 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 113 123 Ag 0.58333333333333 0.66666666666667 0.75000000000000 107.868 > 113 124 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 113 125 Ag 0.08333333333333 0.91666666666667 0.75000000000000 107.868 > 113 126 Ag 0.33333333333333 0.91666666666667 0.75000000000000 107.868 > 113 127 Ag 0.58333333333333 0.91666666666667 0.75000000000000 107.868 > 113 128 Ag 0.83333333333333 0.91666666666667 0.75000000000000 107.868 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2161288 0.0000000 0.0000000 0.0000000 6.2161288 0.0000000 0.0000000 0.0000000 5.4566094 -------------------------- Born effective charges -------------------------- 1 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 2 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 3 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 4 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 5 Al 3.0857298 0.0000000 0.0000000 0.0000000 3.0857298 0.0000000 0.0000000 0.0000000 3.0219096 6 Al 3.0857298 0.0000000 0.0000000 0.0000000 3.0857298 0.0000000 0.0000000 0.0000000 3.0219096 7 Ag 0.9034544 0.0000000 0.0000000 0.0000000 0.9034544 0.0000000 0.0000000 0.0000000 1.7405884 8 Ag 0.9034544 0.0000000 0.0000000 0.0000000 0.9034544 0.0000000 0.0000000 0.0000000 1.7405884 ---------------------------------------------------------------------------- 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:25:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:25:01]------------------------- 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 2.881063333981535 0.000000000000000 0.000000000000000 b -1.440531666990768 2.495074037139900 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 2 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 3 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 4 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.524253335926140 0.000000000000000 0.000000000000000 b -5.762126667963072 9.980296148559599 0.000000000000000 c 0.000000000000000 0.000000000000000 12.190536410000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.57849176430324 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.57849176430324 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.57849176430324 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.57849176430324 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.57849176430324 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.57849176430324 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.57849176430324 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.57849176430324 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.57849176430324 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.57849176430324 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.57849176430324 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.57849176430324 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.57849176430324 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.57849176430324 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.57849176430324 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.57849176430324 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.07849176430324 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.07849176430324 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.07849176430324 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.07849176430324 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.07849176430324 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.07849176430324 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.07849176430324 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.07849176430324 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.07849176430324 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.07849176430324 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.07849176430324 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.07849176430324 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.07849176430324 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.07849176430324 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.07849176430324 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.07849176430324 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.92150823569676 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.92150823569676 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.92150823569676 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.92150823569676 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.92150823569676 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.92150823569676 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.92150823569676 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.92150823569676 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.92150823569676 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.92150823569676 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.92150823569676 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.92150823569676 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.92150823569676 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.92150823569676 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.92150823569676 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.92150823569676 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.42150823569676 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.42150823569676 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.42150823569676 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.42150823569676 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.42150823569676 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.42150823569676 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.42150823569676 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.42150823569676 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.42150823569676 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.42150823569676 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.42150823569676 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.42150823569676 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.42150823569676 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.42150823569676 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.42150823569676 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.42150823569676 15.999 > 49 65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 65 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 65 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 65 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 65 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 65 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 65 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 65 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 65 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 65 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 65 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 65 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 65 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 65 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 65 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 65 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 65 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 81 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 81 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 81 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 81 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 81 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 81 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 81 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 81 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 81 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 81 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 81 97 Ag 0.16666666666667 0.08333333333333 0.25000000000000 107.868 > 97 98 Ag 0.41666666666667 0.08333333333333 0.25000000000000 107.868 > 97 99 Ag 0.66666666666667 0.08333333333333 0.25000000000000 107.868 > 97 100 Ag 0.91666666666667 0.08333333333333 0.25000000000000 107.868 > 97 101 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 97 102 Ag 0.41666666666667 0.33333333333333 0.25000000000000 107.868 > 97 103 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 97 104 Ag 0.91666666666667 0.33333333333333 0.25000000000000 107.868 > 97 105 Ag 0.16666666666667 0.58333333333333 0.25000000000000 107.868 > 97 106 Ag 0.41666666666667 0.58333333333333 0.25000000000000 107.868 > 97 107 Ag 0.66666666666667 0.58333333333333 0.25000000000000 107.868 > 97 108 Ag 0.91666666666667 0.58333333333333 0.25000000000000 107.868 > 97 109 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 97 110 Ag 0.41666666666667 0.83333333333333 0.25000000000000 107.868 > 97 111 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 97 112 Ag 0.91666666666667 0.83333333333333 0.25000000000000 107.868 > 97 113 Ag 0.08333333333333 0.16666666666667 0.75000000000000 107.868 > 113 114 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 113 115 Ag 0.58333333333333 0.16666666666667 0.75000000000000 107.868 > 113 116 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 113 117 Ag 0.08333333333333 0.41666666666667 0.75000000000000 107.868 > 113 118 Ag 0.33333333333333 0.41666666666667 0.75000000000000 107.868 > 113 119 Ag 0.58333333333333 0.41666666666667 0.75000000000000 107.868 > 113 120 Ag 0.83333333333333 0.41666666666667 0.75000000000000 107.868 > 113 121 Ag 0.08333333333333 0.66666666666667 0.75000000000000 107.868 > 113 122 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 113 123 Ag 0.58333333333333 0.66666666666667 0.75000000000000 107.868 > 113 124 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 113 125 Ag 0.08333333333333 0.91666666666667 0.75000000000000 107.868 > 113 126 Ag 0.33333333333333 0.91666666666667 0.75000000000000 107.868 > 113 127 Ag 0.58333333333333 0.91666666666667 0.75000000000000 107.868 > 113 128 Ag 0.83333333333333 0.91666666666667 0.75000000000000 107.868 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2161288 0.0000000 0.0000000 0.0000000 6.2161288 0.0000000 0.0000000 0.0000000 5.4566094 -------------------------- Born effective charges -------------------------- 1 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 2 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 3 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 4 O -1.9945921 -0.0000000 0.0000000 0.0000000 -1.9945921 0.0000000 0.0000000 0.0000000 -2.3812490 5 Al 3.0857298 0.0000000 0.0000000 0.0000000 3.0857298 0.0000000 0.0000000 0.0000000 3.0219096 6 Al 3.0857298 0.0000000 0.0000000 0.0000000 3.0857298 0.0000000 0.0000000 0.0000000 3.0219096 7 Ag 0.9034544 0.0000000 0.0000000 0.0000000 0.9034544 0.0000000 0.0000000 0.0000000 1.7405884 8 Ag 0.9034544 0.0000000 0.0000000 0.0000000 0.9034544 0.0000000 0.0000000 0.0000000 1.7405884 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 20 20 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: 0.93, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 132 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 1.525 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 11.305 ( 0.000 0.000 0.000) 0.000 12.166 ( 0.000 0.000 0.000) 0.000 12.166 ( 0.000 0.000 0.000) 0.000 12.414 ( 0.000 0.000 0.000) 0.000 12.414 ( 0.000 0.000 0.000) 0.000 14.382 ( 0.000 0.000 0.000) 0.000 14.382 ( 0.000 0.000 0.000) 0.000 14.521 ( 0.000 0.000 0.000) 0.000 14.521 ( 0.000 0.000 0.000) 0.000 19.338 ( 0.000 0.000 0.000) 0.000 20.853 ( 0.000 0.000 0.000) 0.000 21.748 ( 0.000 0.000 0.000) 0.000 23.438 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 16.312 9.418 0.000) 18.836 0.780 ( 30.728 17.741 0.000) 35.481 1.274 ( 45.869 26.483 0.000) 52.965 1.830 ( 3.291 1.900 0.000) 3.800 1.931 ( 11.508 6.644 0.000) 13.288 2.001 ( 35.955 20.758 0.000) 41.517 2.547 ( 69.537 40.147 0.000) 80.295 3.177 ( 16.497 9.525 0.000) 19.049 3.658 ( 40.919 23.625 0.000) 47.250 5.804 ( -1.650 -0.953 0.000) 1.905 8.830 ( -5.236 -3.023 0.000) 6.047 11.233 ( -5.287 -3.052 0.000) 6.104 12.173 ( 0.515 0.298 0.000) 0.595 12.321 ( 12.486 7.209 0.000) 14.418 12.424 ( 0.754 0.435 0.000) 0.871 12.563 ( 12.303 7.103 0.000) 14.206 14.406 ( 2.063 1.191 0.000) 2.383 14.546 ( 2.159 1.246 0.000) 2.493 14.830 ( 35.415 20.447 0.000) 40.894 18.699 ( 1.509 0.871 0.000) 1.742 19.243 ( -7.986 -4.611 0.000) 9.222 20.838 ( -1.239 -0.715 0.000) 1.431 21.720 ( -2.411 -1.392 0.000) 2.784 22.957 ( -39.604 -22.866 0.000) 45.731 ======================= Grid point 2 (3/132) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 21.358 12.331 0.000) 24.662 1.383 ( 21.342 12.322 0.000) 24.643 1.938 ( 5.885 3.398 0.000) 6.795 2.103 ( 28.283 16.329 0.000) 32.658 2.282 ( 17.924 10.348 0.000) 20.697 2.983 ( 46.314 26.739 0.000) 53.479 3.743 ( 31.576 18.231 0.000) 36.461 4.236 ( 69.646 40.210 0.000) 80.420 4.974 ( 68.429 39.507 0.000) 79.015 5.826 ( 7.330 4.232 0.000) 8.463 8.688 ( -6.245 -3.606 0.000) 7.211 11.098 ( -6.033 -3.483 0.000) 6.966 12.185 ( 0.351 0.203 0.000) 0.406 12.442 ( 0.689 0.398 0.000) 0.795 12.697 ( 19.091 11.022 0.000) 22.044 12.943 ( 19.579 11.304 0.000) 22.608 14.478 ( 4.209 2.430 0.000) 4.861 14.621 ( 4.398 2.539 0.000) 5.078 15.811 ( 44.975 25.966 0.000) 51.933 18.731 ( 0.637 0.368 0.000) 0.736 18.991 ( -13.013 -7.513 0.000) 15.026 20.797 ( -2.435 -1.406 0.000) 2.811 21.638 ( -4.600 -2.656 0.000) 5.312 21.758 ( -59.941 -34.607 0.000) 69.214 ======================= Grid point 3 (4/132) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 25.304 14.609 0.000) 29.219 1.793 ( 14.827 8.560 0.000) 17.121 2.094 ( 7.456 4.304 0.000) 8.609 2.675 ( 22.051 12.731 0.000) 25.463 2.732 ( 20.597 11.892 0.000) 23.783 4.077 ( 47.504 27.427 0.000) 54.853 4.583 ( 39.752 22.951 0.000) 45.901 5.234 ( 12.599 7.274 0.000) 14.548 6.614 ( 64.002 36.952 0.000) 73.903 6.656 ( 74.495 43.010 0.000) 86.020 8.577 ( -2.535 -1.463 0.000) 2.927 10.956 ( -6.410 -3.701 0.000) 7.402 12.182 ( -0.785 -0.453 0.000) 0.906 12.446 ( -0.544 -0.314 0.000) 0.628 13.165 ( 20.657 11.927 0.000) 23.853 13.421 ( 20.760 11.986 0.000) 23.971 14.600 ( 6.276 3.623 0.000) 7.247 14.749 ( 6.554 3.784 0.000) 7.568 16.750 ( 33.392 19.279 0.000) 38.558 18.679 ( -7.109 -4.105 0.000) 8.209 18.697 ( -10.597 -6.118 0.000) 12.237 20.324 ( -55.057 -31.787 0.000) 63.575 20.769 ( -4.630 -2.673 0.000) 5.346 21.508 ( -6.629 -3.827 0.000) 7.655 ======================= Grid point 4 (5/132) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 27.034 15.608 0.000) 31.216 2.095 ( 11.663 6.733 0.000) 13.467 2.275 ( 8.037 4.640 0.000) 9.280 3.151 ( 19.477 11.245 0.000) 22.490 3.212 ( 20.351 11.749 0.000) 23.499 5.158 ( 45.555 26.301 0.000) 52.603 5.311 ( -0.794 -0.458 0.000) 0.917 5.533 ( 41.591 24.013 0.000) 48.025 8.231 ( 43.564 25.152 0.000) 50.303 8.269 ( 73.218 42.272 0.000) 84.545 8.715 ( 31.899 18.417 0.000) 36.834 10.794 ( -7.558 -4.364 0.000) 8.728 12.142 ( -2.695 -1.556 0.000) 3.112 12.410 ( -2.637 -1.523 0.000) 3.045 13.624 ( 18.435 10.644 0.000) 21.287 13.858 ( 15.922 9.193 0.000) 18.385 14.765 ( 7.842 4.527 0.000) 9.055 14.921 ( 8.171 4.718 0.000) 9.435 17.244 ( 8.218 4.745 0.000) 9.490 18.232 ( -33.469 -19.323 0.000) 38.646 18.610 ( 4.635 2.676 0.000) 5.352 19.363 ( -23.157 -13.369 0.000) 26.739 20.685 ( -3.963 -2.288 0.000) 4.576 21.331 ( -8.744 -5.048 0.000) 10.096 ======================= Grid point 5 (6/132) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 9.725 5.615 0.000) 11.230 2.460 ( 7.812 4.510 0.000) 9.021 2.554 ( 26.828 15.489 0.000) 30.978 3.582 ( 17.701 10.220 0.000) 20.439 3.660 ( 18.200 10.508 0.000) 21.016 5.270 ( -2.333 -1.347 0.000) 2.694 6.174 ( 42.066 24.287 0.000) 48.574 6.480 ( 39.787 22.971 0.000) 45.942 8.546 ( 6.457 3.728 0.000) 7.456 9.855 ( 56.650 32.707 0.000) 65.414 10.148 ( 68.383 39.481 0.000) 78.962 10.654 ( 1.777 1.026 0.000) 2.052 12.054 ( -4.939 -2.852 0.000) 5.703 12.323 ( -4.920 -2.841 0.000) 5.681 14.003 ( 14.206 8.202 0.000) 16.403 14.112 ( 5.201 3.003 0.000) 6.006 14.956 ( 8.495 4.905 0.000) 9.809 15.119 ( 8.787 5.073 0.000) 10.146 17.233 ( -5.397 -3.116 0.000) 6.232 17.394 ( -32.662 -18.857 0.000) 37.715 18.841 ( 12.241 7.067 0.000) 14.135 19.072 ( -6.846 -3.952 0.000) 7.905 20.564 ( -6.817 -3.936 0.000) 7.872 21.102 ( -11.067 -6.389 0.000) 12.779 ======================= Grid point 6 (7/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 7.990 4.613 0.000) 9.226 2.632 ( 6.970 4.024 0.000) 8.048 3.158 ( 25.192 14.545 0.000) 29.089 3.965 ( 15.341 8.857 0.000) 17.714 4.050 ( 15.368 8.873 0.000) 17.746 5.211 ( -2.671 -1.542 0.000) 3.084 7.097 ( 37.547 21.678 0.000) 43.355 7.357 ( 35.733 20.630 0.000) 41.261 8.701 ( 6.794 3.923 0.000) 7.845 10.140 ( -11.884 -6.861 0.000) 13.722 11.601 ( 59.632 34.428 0.000) 68.857 11.665 ( 61.864 35.717 0.000) 71.435 11.914 ( -7.109 -4.105 0.000) 8.209 12.186 ( -6.781 -3.915 0.000) 7.831 14.094 ( -5.684 -3.282 0.000) 6.563 14.284 ( 10.320 5.958 0.000) 11.916 15.150 ( 8.095 4.674 0.000) 9.348 15.318 ( 8.268 4.774 0.000) 9.547 16.846 ( -14.450 -8.343 0.000) 16.686 17.107 ( -4.406 -2.544 0.000) 5.087 18.956 ( -3.651 -2.108 0.000) 4.216 19.088 ( 8.331 4.810 0.000) 9.619 20.356 ( -11.445 -6.608 0.000) 13.216 20.818 ( -13.388 -7.730 0.000) 15.459 ======================= Grid point 7 (8/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 6.155 3.553 0.000) 7.107 2.779 ( 5.655 3.265 0.000) 6.530 3.711 ( 22.365 12.912 0.000) 25.825 4.286 ( 12.265 7.081 0.000) 14.162 4.367 ( 12.018 6.938 0.000) 13.877 5.147 ( -2.805 -1.620 0.000) 3.239 7.904 ( 32.030 18.492 0.000) 36.985 8.120 ( 29.939 17.285 0.000) 34.570 8.841 ( 4.891 2.824 0.000) 5.647 9.798 ( -16.173 -9.338 0.000) 18.675 11.729 ( -8.812 -5.088 0.000) 10.175 12.016 ( -7.779 -4.491 0.000) 8.983 12.910 ( 51.745 29.875 0.000) 59.750 12.971 ( 49.907 28.814 0.000) 57.627 13.933 ( -6.324 -3.651 0.000) 7.302 14.495 ( 8.192 4.730 0.000) 9.459 15.323 ( 6.781 3.915 0.000) 7.830 15.494 ( 6.819 3.937 0.000) 7.874 16.685 ( -0.425 -0.245 0.000) 0.491 17.049 ( -0.384 -0.222 0.000) 0.444 18.896 ( -1.703 -0.983 0.000) 1.967 19.214 ( 2.568 1.483 0.000) 2.966 20.028 ( -16.890 -9.751 0.000) 19.503 20.489 ( -14.818 -8.555 0.000) 17.110 ======================= Grid point 8 (9/132) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( 4.185 2.416 0.000) 4.832 2.891 ( 3.978 2.297 0.000) 4.593 4.183 ( 18.221 10.520 0.000) 21.040 4.528 ( 8.548 4.935 0.000) 9.870 4.603 ( 8.258 4.767 0.000) 9.535 5.080 ( -3.114 -1.798 0.000) 3.595 8.567 ( 24.969 14.416 0.000) 28.831 8.729 ( 22.352 12.905 0.000) 25.809 8.919 ( 1.911 1.104 0.000) 2.207 9.433 ( -14.685 -8.478 0.000) 16.957 11.516 ( -9.305 -5.372 0.000) 10.744 11.836 ( -7.413 -4.280 0.000) 8.560 13.783 ( 5.958 3.440 0.000) 6.880 13.944 ( 36.669 21.171 0.000) 42.341 13.990 ( 24.678 14.248 0.000) 28.496 14.671 ( 7.069 4.081 0.000) 8.162 15.458 ( 4.823 2.785 0.000) 5.569 15.629 ( 4.778 2.758 0.000) 5.517 16.813 ( 11.755 6.787 0.000) 13.573 17.098 ( 4.806 2.775 0.000) 5.550 18.867 ( -1.239 -0.715 0.000) 1.431 19.202 ( -3.780 -2.182 0.000) 4.365 19.583 ( -21.084 -12.173 0.000) 24.346 20.158 ( -12.973 -7.490 0.000) 14.980 ======================= Grid point 9 (10/132) ======================= q-point: ( 0.45 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 2.118 1.223 0.000) 2.445 2.961 ( 2.052 1.184 0.000) 2.369 4.541 ( 12.343 7.126 0.000) 14.252 4.678 ( 4.384 2.531 0.000) 5.062 4.747 ( 4.206 2.428 0.000) 4.857 5.000 ( -3.824 -2.208 0.000) 4.415 8.940 ( 0.194 0.112 0.000) 0.224 9.035 ( 14.766 8.525 0.000) 17.051 9.136 ( 12.398 7.158 0.000) 14.316 9.152 ( -8.886 -5.130 0.000) 10.261 11.321 ( -6.877 -3.970 0.000) 7.941 11.689 ( -4.887 -2.821 0.000) 5.642 13.833 ( 2.072 1.196 0.000) 2.393 14.454 ( 11.657 6.730 0.000) 13.460 14.570 ( 17.103 9.875 0.000) 19.749 14.815 ( 5.082 2.934 0.000) 5.868 15.544 ( 2.492 1.439 0.000) 2.878 15.713 ( 2.442 1.410 0.000) 2.820 17.213 ( 20.924 12.080 0.000) 24.161 17.264 ( 8.514 4.916 0.000) 9.831 18.776 ( -9.637 -5.564 0.000) 11.128 19.049 ( -8.352 -4.822 0.000) 9.644 19.135 ( -13.460 -7.771 0.000) 15.543 19.928 ( -6.419 -3.706 0.000) 7.412 ======================= Grid point 10 (11/132) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 4.710 ( -0.000 -0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 9.046 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 9.283 ( 0.000 0.000 0.000) 0.000 11.234 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 13.863 ( 0.000 0.000 0.000) 0.000 14.575 ( 0.000 0.000 0.000) 0.000 14.757 ( 0.000 0.000 0.000) 0.000 14.882 ( 0.000 0.000 0.000) 0.000 15.573 ( 0.000 0.000 0.000) 0.000 15.742 ( 0.000 0.000 0.000) 0.000 17.390 ( 0.000 0.000 0.000) 0.000 17.552 ( 0.000 0.000 0.000) 0.000 18.540 ( -0.000 -0.000 0.000) 0.000 18.924 ( 0.000 0.000 0.000) 0.000 19.017 ( 0.000 0.000 0.000) 0.000 19.857 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 22 (12/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 11.483 19.890 0.000) 22.966 1.255 ( 14.122 24.460 0.000) 28.244 1.875 ( 9.030 15.640 0.000) 18.060 1.946 ( 12.263 21.240 0.000) 24.525 2.170 ( 9.425 16.325 0.000) 18.851 2.718 ( 26.819 46.453 0.000) 53.639 3.569 ( 16.867 29.214 0.000) 33.733 3.776 ( 42.042 72.819 0.000) 84.084 4.553 ( 36.258 62.801 0.000) 72.516 5.798 ( 1.301 2.253 0.000) 2.602 8.725 ( -3.815 -6.609 0.000) 7.631 11.133 ( -3.593 -6.223 0.000) 7.185 12.223 ( 2.170 3.758 0.000) 4.339 12.508 ( 2.707 4.689 0.000) 5.414 12.540 ( 8.373 14.502 0.000) 16.746 12.756 ( 8.348 14.460 0.000) 16.697 14.454 ( 2.102 3.640 0.000) 4.203 14.596 ( 2.153 3.729 0.000) 4.305 15.535 ( 26.233 45.436 0.000) 52.465 18.729 ( 0.988 1.712 0.000) 1.977 19.069 ( -7.088 -12.276 0.000) 14.175 20.811 ( -1.142 -1.978 0.000) 2.284 21.665 ( -2.339 -4.051 0.000) 4.677 22.119 ( -33.020 -57.193 0.000) 66.040 ======================= Grid point 23 (13/132) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 18.323 20.713 0.000) 27.654 1.684 ( 11.954 16.009 0.000) 19.979 2.038 ( 5.508 6.695 0.000) 8.670 2.490 ( 17.750 20.846 0.000) 27.379 2.553 ( 15.280 16.021 0.000) 22.139 3.737 ( 35.048 46.144 0.000) 57.945 4.305 ( 27.990 36.868 0.000) 46.289 5.037 ( 26.503 28.483 0.000) 38.906 6.019 ( 56.497 62.079 0.000) 83.939 6.147 ( 32.559 35.995 0.000) 48.536 8.600 ( -3.304 -4.456 0.000) 5.547 11.000 ( -4.547 -5.976 0.000) 7.509 12.284 ( -3.079 8.931 0.000) 9.447 12.567 ( -4.476 10.594 0.000) 11.501 12.896 ( 18.555 8.651 0.000) 20.473 13.136 ( 20.470 8.436 0.000) 22.140 14.549 ( 4.017 4.356 0.000) 5.926 14.692 ( 4.189 4.208 0.000) 5.938 16.475 ( 30.026 37.423 0.000) 47.980 18.742 ( -1.840 0.530 0.000) 1.914 18.785 ( -9.897 -12.418 0.000) 15.879 20.739 ( -14.397 -12.342 0.000) 18.963 20.848 ( -34.040 -45.177 0.000) 56.566 21.559 ( -4.476 -5.242 0.000) 6.893 ======================= Grid point 24 (14/132) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 22.368 20.713 0.000) 30.485 2.008 ( 9.545 12.178 0.000) 15.473 2.214 ( 6.324 7.601 0.000) 9.888 2.965 ( 16.625 15.465 0.000) 22.706 3.009 ( 18.219 15.399 0.000) 23.854 4.814 ( 35.754 44.536 0.000) 57.113 5.222 ( 32.051 39.761 0.000) 51.071 5.304 ( 1.615 0.732 0.000) 1.773 7.557 ( 62.417 54.633 0.000) 82.950 7.651 ( 60.623 54.368 0.000) 81.431 8.560 ( 3.403 0.575 0.000) 3.451 10.851 ( -5.560 -6.592 0.000) 8.624 12.290 ( -7.626 10.846 0.000) 13.259 12.568 ( -8.402 11.767 0.000) 14.459 13.328 ( 22.871 4.367 0.000) 23.284 13.585 ( 22.488 4.573 0.000) 22.948 14.674 ( 5.913 3.122 0.000) 6.686 14.815 ( 6.117 1.795 0.000) 6.375 17.203 ( 14.523 24.707 0.000) 28.659 18.555 ( -1.718 -7.614 0.000) 7.805 18.585 ( -19.139 -5.217 0.000) 19.837 19.592 ( -32.402 -38.551 0.000) 50.360 20.701 ( -2.150 -4.284 0.000) 4.793 21.405 ( -6.527 -6.526 0.000) 9.230 ======================= Grid point 25 (15/132) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 7.910 10.466 0.000) 13.119 2.285 ( 24.025 19.724 0.000) 31.084 2.403 ( 6.242 8.056 0.000) 10.191 3.395 ( 16.579 12.694 0.000) 20.881 3.464 ( 17.523 13.034 0.000) 21.839 5.284 ( -1.311 -1.889 0.000) 2.299 5.861 ( 33.483 42.619 0.000) 54.198 6.178 ( 31.668 39.338 0.000) 50.501 8.500 ( 5.085 7.429 0.000) 9.003 9.186 ( 63.022 48.019 0.000) 79.231 9.407 ( 63.911 44.217 0.000) 77.716 10.676 ( -5.803 -7.267 0.000) 9.299 12.236 ( -10.920 10.533 0.000) 15.172 12.510 ( -11.391 10.972 0.000) 15.816 13.753 ( 21.408 2.878 0.000) 21.601 13.963 ( 15.703 1.907 0.000) 15.818 14.810 ( 8.316 -0.751 0.000) 8.350 14.928 ( 9.171 -5.669 0.000) 10.781 17.416 ( -8.601 12.429 0.000) 15.114 17.899 ( -40.228 -11.905 0.000) 41.953 18.646 ( 14.125 0.650 0.000) 14.140 19.077 ( -3.829 -14.870 0.000) 15.354 20.600 ( -3.764 -6.326 0.000) 7.361 21.200 ( -8.677 -7.998 0.000) 11.801 ======================= Grid point 26 (16/132) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 6.349 9.413 0.000) 11.354 2.587 ( 5.462 8.079 0.000) 9.752 2.893 ( 23.855 18.010 0.000) 29.890 3.790 ( 15.541 10.276 0.000) 18.631 3.872 ( 15.842 10.379 0.000) 18.939 5.232 ( -2.026 -2.359 0.000) 3.110 6.827 ( 29.819 40.063 0.000) 49.943 7.088 ( 28.849 36.680 0.000) 46.666 8.651 ( 5.198 7.069 0.000) 8.775 10.223 ( -0.612 0.551 0.000) 0.824 10.946 ( 51.571 30.891 0.000) 60.115 10.952 ( 62.950 40.002 0.000) 74.584 12.123 ( -13.503 9.424 0.000) 16.467 12.395 ( -13.630 9.642 0.000) 16.695 14.109 ( 0.861 -3.063 0.000) 3.182 14.113 ( 16.088 3.478 0.000) 16.460 14.952 ( 11.756 -5.281 0.000) 12.888 15.047 ( 15.834 -11.816 0.000) 19.757 17.223 ( -29.518 1.820 0.000) 29.574 17.312 ( -13.473 10.291 0.000) 16.954 18.922 ( 14.088 1.006 0.000) 14.124 18.940 ( -0.240 -8.772 0.000) 8.775 20.431 ( -6.966 -9.534 0.000) 11.808 20.942 ( -10.928 -9.552 0.000) 14.514 ======================= Grid point 27 (17/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 4.595 8.472 0.000) 9.638 2.750 ( 4.167 7.739 0.000) 8.789 3.465 ( 22.279 15.770 0.000) 27.296 4.134 ( 13.538 7.768 0.000) 15.608 4.217 ( 13.421 7.657 0.000) 15.452 5.170 ( -2.219 -2.466 0.000) 3.318 7.690 ( 25.043 36.922 0.000) 44.614 7.899 ( 24.501 32.017 0.000) 40.316 8.813 ( 4.263 7.883 0.000) 8.962 9.963 ( -14.320 -10.531 0.000) 17.775 11.957 ( -15.183 8.071 0.000) 17.195 12.225 ( -10.259 8.804 0.000) 13.519 12.283 ( 55.568 32.910 0.000) 64.582 12.362 ( 50.935 31.921 0.000) 60.111 13.982 ( -6.035 -7.818 0.000) 9.876 14.379 ( 10.523 3.795 0.000) 11.186 15.121 ( 14.482 -6.306 0.000) 15.796 15.247 ( 18.302 -8.751 0.000) 20.286 16.899 ( -16.643 10.893 0.000) 19.891 17.200 ( -10.879 10.195 0.000) 14.910 18.872 ( 0.777 -5.951 0.000) 6.001 19.118 ( 8.566 -1.565 0.000) 8.708 20.158 ( -11.539 -13.146 0.000) 17.492 20.632 ( -12.858 -10.773 0.000) 16.775 ======================= Grid point 28 (18/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 2.643 7.477 0.000) 7.930 2.883 ( 2.489 7.091 0.000) 7.515 3.973 ( 19.373 12.999 0.000) 23.331 4.410 ( 10.662 5.114 0.000) 11.825 4.488 ( 10.385 4.916 0.000) 11.490 5.105 ( -2.397 -2.561 0.000) 3.508 8.427 ( 19.076 33.076 0.000) 38.182 8.558 ( 18.547 22.597 0.000) 29.234 8.950 ( 1.246 11.296 0.000) 11.364 9.593 ( -14.914 -10.741 0.000) 18.379 11.753 ( -16.675 7.202 0.000) 18.164 12.049 ( -15.004 7.434 0.000) 16.745 13.455 ( 44.962 24.087 0.000) 51.007 13.473 ( 38.961 19.597 0.000) 43.612 13.848 ( 1.053 -3.331 0.000) 3.494 14.566 ( 7.997 2.116 0.000) 8.272 15.324 ( 13.333 -1.633 0.000) 13.432 15.485 ( 14.847 -1.801 0.000) 14.955 16.827 ( -4.578 11.348 0.000) 12.237 17.145 ( -5.527 7.699 0.000) 9.478 18.843 ( 1.353 -4.104 0.000) 4.321 19.185 ( 2.305 -4.116 0.000) 4.718 19.767 ( -16.364 -16.030 0.000) 22.908 20.294 ( -13.032 -10.655 0.000) 16.834 ======================= Grid point 29 (19/132) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 0.559 6.391 0.000) 6.415 2.977 ( 0.545 6.189 0.000) 6.213 4.386 ( 14.910 9.564 0.000) 17.714 4.602 ( 7.086 2.388 0.000) 7.478 4.673 ( 6.855 2.215 0.000) 7.204 5.033 ( -2.938 -2.854 0.000) 4.096 8.886 ( 5.647 0.914 0.000) 5.721 8.994 ( 10.697 26.149 0.000) 28.252 9.179 ( 3.279 26.346 0.000) 26.549 9.267 ( -11.213 -6.085 0.000) 12.757 11.538 ( -15.887 7.287 0.000) 17.478 11.874 ( -13.375 7.658 0.000) 15.412 13.757 ( 4.431 -4.084 0.000) 6.026 14.254 ( 20.957 10.169 0.000) 23.293 14.279 ( 28.278 11.787 0.000) 30.636 14.702 ( 7.046 -1.261 0.000) 7.158 15.540 ( 7.550 7.363 0.000) 10.546 15.706 ( 6.802 6.634 0.000) 9.501 16.992 ( 12.654 8.567 0.000) 15.282 17.174 ( 3.154 2.633 0.000) 4.109 18.812 ( -1.277 -4.976 0.000) 5.137 19.112 ( -4.549 -6.140 0.000) 7.642 19.299 ( -17.369 -15.136 0.000) 23.039 20.003 ( -8.770 -7.786 0.000) 11.727 ======================= Grid point 30 (20/132) ======================= q-point: ( 0.45 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( -1.584 5.219 0.000) 5.454 3.025 ( -1.541 5.096 0.000) 5.324 4.664 ( 7.684 4.970 0.000) 9.151 4.701 ( 3.033 -0.283 0.000) 3.046 4.768 ( 2.959 -0.368 0.000) 2.981 4.946 ( -3.054 -2.987 0.000) 4.272 8.927 ( 1.116 -1.017 0.000) 1.510 9.050 ( -3.013 -4.617 0.000) 5.513 9.351 ( -2.750 22.264 0.000) 22.433 9.429 ( -4.295 21.383 0.000) 21.810 11.380 ( -10.946 9.701 0.000) 14.626 11.759 ( -9.175 9.483 0.000) 13.195 13.795 ( 4.377 -4.642 0.000) 6.380 14.531 ( 5.971 1.382 0.000) 6.129 14.678 ( 11.600 0.923 0.000) 11.636 14.770 ( 4.369 -6.253 0.000) 7.628 15.696 ( -2.537 13.264 0.000) 13.504 15.827 ( -2.501 10.002 0.000) 10.310 17.279 ( 8.062 -4.981 0.000) 9.477 17.364 ( 18.684 0.406 0.000) 18.688 18.610 ( -10.690 -8.811 0.000) 13.853 18.956 ( -4.971 -3.475 0.000) 6.065 19.017 ( -2.678 -4.323 0.000) 5.085 19.854 ( -1.873 -3.677 0.000) 4.126 ======================= Grid point 43 (21/132) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 14.969 25.928 0.000) 29.939 1.991 ( 8.303 14.381 0.000) 16.605 2.199 ( 5.242 9.079 0.000) 10.484 2.902 ( 10.761 18.638 0.000) 21.522 2.916 ( 12.206 21.142 0.000) 24.413 4.744 ( 30.380 52.620 0.000) 60.760 5.157 ( 26.867 46.535 0.000) 53.733 5.288 ( 1.589 2.752 0.000) 3.178 7.276 ( 39.832 68.991 0.000) 79.664 7.376 ( 41.399 71.706 0.000) 82.799 8.537 ( -0.707 -1.224 0.000) 1.414 10.865 ( -4.360 -7.552 0.000) 8.721 12.482 ( 5.174 8.961 0.000) 10.347 12.787 ( 5.255 9.102 0.000) 10.510 13.076 ( 6.172 10.690 0.000) 12.344 13.324 ( 6.745 11.683 0.000) 13.491 14.638 ( 2.408 4.171 0.000) 4.817 14.770 ( 1.641 2.842 0.000) 3.281 17.205 ( 19.120 33.117 0.000) 38.240 18.530 ( -6.770 -11.726 0.000) 13.540 18.734 ( -1.323 -2.291 0.000) 2.646 19.685 ( -31.957 -55.351 0.000) 63.913 20.694 ( -2.418 -4.188 0.000) 4.835 21.428 ( -4.501 -7.796 0.000) 9.002 ======================= Grid point 44 (22/132) ======================= q-point: ( 0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 18.712 24.338 0.000) 30.700 2.262 ( 7.270 12.885 0.000) 14.795 2.392 ( 5.809 9.921 0.000) 11.496 3.280 ( 12.636 15.780 0.000) 20.216 3.334 ( 13.877 16.674 0.000) 21.693 5.285 ( -1.009 -1.708 0.000) 1.984 5.802 ( 30.200 52.002 0.000) 60.135 6.115 ( 27.896 47.711 0.000) 55.267 8.532 ( 1.823 11.095 0.000) 11.244 8.730 ( 50.093 61.202 0.000) 79.089 8.876 ( 51.174 53.109 0.000) 73.752 10.694 ( -5.769 -9.192 0.000) 10.852 12.585 ( -8.948 17.529 0.000) 19.680 12.879 ( -10.153 18.154 0.000) 20.800 13.364 ( 20.679 0.169 0.000) 20.680 13.626 ( 20.151 0.318 0.000) 20.154 14.704 ( 2.864 -0.344 0.000) 2.884 14.775 ( 0.541 -6.682 0.000) 6.704 17.695 ( 0.816 23.439 0.000) 23.453 18.406 ( 7.135 -6.979 0.000) 9.980 18.460 ( -33.823 -8.033 0.000) 34.764 18.887 ( 0.516 -29.081 0.000) 29.086 20.590 ( -3.374 -6.949 0.000) 7.725 21.246 ( -6.657 -9.332 0.000) 11.463 ======================= Grid point 45 (23/132) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 5.865 12.293 0.000) 13.620 2.592 ( 5.196 10.530 0.000) 11.742 2.706 ( 20.344 21.931 0.000) 29.914 3.648 ( 13.342 12.438 0.000) 18.241 3.724 ( 13.932 12.758 0.000) 18.891 5.238 ( -1.675 -2.675 0.000) 3.156 6.814 ( 26.460 51.163 0.000) 57.601 7.048 ( 25.029 45.527 0.000) 51.954 8.666 ( 3.518 10.599 0.000) 11.167 10.122 ( 34.901 38.973 0.000) 52.316 10.339 ( 55.854 47.523 0.000) 73.336 10.545 ( 10.442 0.107 0.000) 10.442 12.542 ( -16.624 19.394 0.000) 25.544 12.824 ( -17.386 19.636 0.000) 26.227 13.762 ( 24.845 -1.569 0.000) 24.894 13.956 ( 15.502 -2.230 0.000) 15.662 14.673 ( 5.344 -18.857 0.000) 19.599 14.736 ( 4.944 -5.958 0.000) 7.742 17.719 ( -16.019 16.904 0.000) 23.289 17.797 ( -32.094 1.441 0.000) 32.126 18.625 ( 18.597 -2.926 0.000) 18.826 18.773 ( 5.697 -15.387 0.000) 16.408 20.429 ( -5.267 -10.821 0.000) 12.034 21.010 ( -8.821 -11.020 0.000) 14.116 ======================= Grid point 46 (24/132) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 4.093 11.854 0.000) 12.541 2.778 ( 3.830 10.804 0.000) 11.463 3.266 ( 20.302 19.037 0.000) 27.831 3.985 ( 12.866 9.052 0.000) 15.731 4.068 ( 12.940 9.026 0.000) 15.777 5.178 ( -1.885 -2.949 0.000) 3.500 7.735 ( 21.390 49.235 0.000) 53.681 7.871 ( 20.730 38.189 0.000) 43.453 8.865 ( 3.608 16.323 0.000) 16.717 10.092 ( -12.809 -10.304 0.000) 16.439 11.662 ( 53.978 37.067 0.000) 65.480 11.728 ( 54.284 36.947 0.000) 65.664 12.413 ( -19.920 18.979 0.000) 27.514 12.687 ( -20.065 18.960 0.000) 27.606 13.988 ( -4.174 -8.982 0.000) 9.905 14.159 ( 19.933 1.290 0.000) 19.975 14.747 ( 23.539 -15.278 0.000) 28.063 14.784 ( 11.051 -10.121 0.000) 14.985 17.391 ( -24.112 12.581 0.000) 27.196 17.584 ( -17.175 15.164 0.000) 22.911 18.735 ( 5.362 -11.387 0.000) 12.586 18.886 ( 14.690 -4.337 0.000) 15.317 20.183 ( -8.292 -15.091 0.000) 17.219 20.720 ( -10.815 -12.493 0.000) 16.524 ======================= Grid point 47 (25/132) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 2.018 11.296 0.000) 11.475 2.937 ( 1.985 10.700 0.000) 10.883 3.782 ( 18.819 15.756 0.000) 24.544 4.270 ( 11.306 5.689 0.000) 12.657 4.350 ( 11.096 5.491 0.000) 12.380 5.114 ( -1.974 -3.067 0.000) 3.647 8.492 ( 15.066 20.912 0.000) 25.774 8.533 ( 15.549 45.476 0.000) 48.061 9.128 ( 1.533 28.754 0.000) 28.795 9.739 ( -14.475 -10.654 0.000) 17.973 12.216 ( -21.486 17.194 0.000) 27.519 12.481 ( -18.801 16.338 0.000) 24.907 12.902 ( 47.635 28.446 0.000) 55.481 12.958 ( 43.834 26.474 0.000) 51.208 13.805 ( -2.845 -8.571 0.000) 9.031 14.439 ( 9.842 2.157 0.000) 10.075 14.964 ( 20.817 -7.966 0.000) 22.289 15.078 ( 25.717 -6.832 0.000) 26.609 17.167 ( -17.774 13.853 0.000) 22.535 17.434 ( -15.429 11.267 0.000) 19.105 18.730 ( 5.024 -8.019 0.000) 9.463 19.038 ( 8.745 -5.852 0.000) 10.522 19.837 ( -12.053 -18.514 0.000) 22.091 20.392 ( -11.881 -12.979 0.000) 17.596 ======================= Grid point 48 (26/132) ======================= q-point: ( 0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( -0.234 10.534 0.000) 10.537 3.058 ( -0.159 10.209 0.000) 10.210 4.225 ( 15.838 12.021 0.000) 19.883 4.486 ( 8.801 2.453 0.000) 9.136 4.560 ( 8.543 2.223 0.000) 8.828 5.047 ( -2.253 -3.226 0.000) 3.935 8.795 ( 7.231 3.536 0.000) 8.049 9.125 ( 5.258 23.102 0.000) 23.693 9.456 ( -9.638 10.027 0.000) 13.908 9.497 ( -0.468 40.054 0.000) 40.057 11.998 ( -22.587 16.621 0.000) 28.043 12.290 ( -20.232 15.895 0.000) 25.729 13.607 ( 8.643 -3.822 0.000) 9.450 13.857 ( 35.257 15.627 0.000) 38.565 13.957 ( 24.595 12.289 0.000) 27.494 14.572 ( 6.193 -1.309 0.000) 6.330 15.328 ( 23.119 2.819 0.000) 23.291 15.491 ( 24.030 2.705 0.000) 24.181 17.048 ( -8.739 9.098 0.000) 12.615 17.276 ( -11.219 3.568 0.000) 11.773 18.735 ( 3.359 -6.557 0.000) 7.367 19.071 ( 2.073 -6.441 0.000) 6.766 19.408 ( -14.738 -18.905 0.000) 23.971 20.072 ( -10.070 -11.260 0.000) 15.106 ======================= Grid point 49 (27/132) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( -2.544 9.551 0.000) 9.884 3.134 ( -2.446 9.356 0.000) 9.671 4.562 ( 11.117 7.830 0.000) 13.598 4.621 ( 5.549 -0.511 0.000) 5.572 4.689 ( 5.405 -0.683 0.000) 5.448 4.967 ( -3.050 -3.631 0.000) 4.742 8.882 ( 2.733 -0.957 0.000) 2.896 9.057 ( -5.046 -7.984 0.000) 9.445 9.733 ( -4.380 40.117 0.000) 40.355 9.838 ( -7.247 38.450 0.000) 39.127 11.790 ( -19.981 17.301 0.000) 26.430 12.122 ( -17.079 16.417 0.000) 23.690 13.653 ( 5.267 -5.675 0.000) 7.742 14.392 ( 13.123 3.937 0.000) 13.701 14.407 ( 18.660 1.042 0.000) 18.689 14.648 ( 5.244 -2.956 0.000) 6.020 15.767 ( 14.653 14.430 0.000) 20.566 15.909 ( 11.784 13.014 0.000) 17.557 17.072 ( 7.944 -2.563 0.000) 8.347 17.126 ( -2.401 -8.900 0.000) 9.218 18.660 ( -4.816 -9.562 0.000) 10.707 18.994 ( -3.355 -4.611 0.000) 5.703 19.032 ( -7.584 -10.483 0.000) 12.938 19.850 ( -4.142 -7.352 0.000) 8.438 ======================= Grid point 50 (28/132) ======================= q-point: ( 0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( -4.824 8.356 0.000) 9.648 3.160 ( -4.732 8.196 0.000) 9.464 4.667 ( 1.766 -3.059 0.000) 3.532 4.728 ( -0.519 0.900 0.000) 1.039 4.733 ( 1.806 -3.129 0.000) 3.613 4.894 ( 0.946 -1.639 0.000) 1.892 8.898 ( 1.093 -1.894 0.000) 2.187 8.966 ( 2.113 -3.660 0.000) 4.226 9.909 ( -18.861 32.669 0.000) 37.723 9.974 ( -18.658 32.317 0.000) 37.316 11.694 ( -12.205 21.139 0.000) 24.409 12.051 ( -11.059 19.155 0.000) 22.118 13.673 ( 3.891 -6.740 0.000) 7.782 14.517 ( 1.572 -2.722 0.000) 3.143 14.561 ( 5.668 -9.817 0.000) 11.335 14.687 ( 1.980 -3.429 0.000) 3.960 15.995 ( -8.138 14.096 0.000) 16.277 16.080 ( -7.811 13.529 0.000) 15.622 17.050 ( 9.609 -16.643 0.000) 19.218 17.173 ( 10.633 -18.416 0.000) 21.265 18.504 ( 0.897 -1.554 0.000) 1.794 18.928 ( -0.253 0.439 0.000) 0.507 18.940 ( 2.091 -3.621 0.000) 4.181 19.780 ( 2.136 -3.699 0.000) 4.271 ======================= Grid point 65 (29/132) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 7.160 12.401 0.000) 14.319 2.602 ( 6.220 10.774 0.000) 12.441 2.637 ( 14.891 25.792 0.000) 29.782 3.592 ( 8.830 15.294 0.000) 17.660 3.664 ( 9.237 15.999 0.000) 18.474 5.238 ( -1.582 -2.740 0.000) 3.164 6.855 ( 30.062 52.068 0.000) 60.123 7.069 ( 26.567 46.016 0.000) 53.134 8.702 ( 5.936 10.282 0.000) 11.872 9.976 ( 36.008 62.369 0.000) 72.017 10.069 ( 35.363 61.250 0.000) 70.726 10.480 ( -6.975 -12.080 0.000) 13.949 12.921 ( 7.276 12.603 0.000) 14.553 13.218 ( 6.951 12.039 0.000) 13.902 13.397 ( 3.567 6.179 0.000) 7.135 13.656 ( 3.245 5.620 0.000) 6.489 14.541 ( -9.160 -15.865 0.000) 18.320 14.666 ( -1.725 -2.988 0.000) 3.450 18.085 ( 6.448 11.169 0.000) 12.897 18.211 ( -9.144 -15.838 0.000) 18.289 18.311 ( 0.729 1.263 0.000) 1.458 18.526 ( -4.486 -7.769 0.000) 8.971 20.417 ( -6.038 -10.458 0.000) 12.076 21.031 ( -7.014 -12.149 0.000) 14.029 ======================= Grid point 66 (30/132) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( 5.614 12.610 0.000) 13.803 2.815 ( 5.288 11.559 0.000) 12.711 3.153 ( 16.388 22.501 0.000) 27.836 3.887 ( 9.645 11.277 0.000) 14.839 3.968 ( 9.818 11.411 0.000) 15.054 5.179 ( -1.806 -3.104 0.000) 3.591 7.858 ( 24.920 51.779 0.000) 57.464 7.899 ( 19.843 36.285 0.000) 41.357 8.980 ( 7.712 22.437 0.000) 23.725 10.196 ( -10.996 -11.648 0.000) 16.018 11.221 ( 42.632 47.417 0.000) 63.764 11.286 ( 41.854 46.627 0.000) 62.657 12.989 ( -18.535 24.591 0.000) 30.794 13.268 ( -19.130 23.983 0.000) 30.678 13.700 ( 27.653 -4.450 0.000) 28.009 13.884 ( 13.255 -4.750 0.000) 14.081 14.245 ( 5.026 -21.851 0.000) 22.422 14.606 ( 0.698 -6.284 0.000) 6.323 17.914 ( -20.824 9.005 0.000) 22.688 18.049 ( -17.461 14.460 0.000) 22.671 18.461 ( 9.054 -15.786 0.000) 18.198 18.534 ( 19.117 -5.371 0.000) 19.857 20.167 ( -8.008 -15.179 0.000) 17.162 20.761 ( -9.045 -13.737 0.000) 16.447 ======================= Grid point 67 (31/132) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 3.322 12.843 0.000) 13.266 3.011 ( 3.350 12.178 0.000) 12.630 3.647 ( 16.390 18.770 0.000) 24.919 4.148 ( 9.625 7.077 0.000) 11.946 4.229 ( 9.516 6.911 0.000) 11.761 5.115 ( -1.859 -3.264 0.000) 3.756 8.446 ( 12.221 17.510 0.000) 21.353 8.731 ( 17.221 47.277 0.000) 50.316 9.423 ( 6.563 39.613 0.000) 40.153 9.882 ( -12.263 -8.166 0.000) 14.733 12.375 ( 40.782 33.373 0.000) 52.697 12.414 ( 40.688 31.197 0.000) 51.272 12.867 ( -21.774 25.893 0.000) 33.831 13.131 ( -22.479 24.655 0.000) 33.364 13.777 ( -4.953 -10.585 0.000) 11.686 14.163 ( 26.719 -1.074 0.000) 26.741 14.495 ( 30.971 -9.774 0.000) 32.477 14.591 ( 7.406 -8.361 0.000) 11.170 17.654 ( -21.773 12.173 0.000) 24.945 17.852 ( -19.003 9.734 0.000) 21.350 18.497 ( 10.471 -11.885 0.000) 15.839 18.773 ( 14.483 -5.707 0.000) 15.567 19.836 ( -10.239 -19.136 0.000) 21.703 20.447 ( -10.434 -14.544 0.000) 17.899 ======================= Grid point 68 (32/132) ======================= q-point: ( 0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 0.628 12.811 0.000) 12.826 3.171 ( 0.808 12.433 0.000) 12.459 4.089 ( 14.929 14.650 0.000) 20.916 4.358 ( 8.679 3.029 0.000) 9.192 4.433 ( 8.437 2.758 0.000) 8.877 5.049 ( -1.931 -3.341 0.000) 3.859 8.713 ( 6.871 5.010 0.000) 8.504 9.227 ( -0.441 5.712 0.000) 5.729 9.797 ( -2.182 33.827 0.000) 33.898 9.946 ( 1.625 48.059 0.000) 48.087 12.619 ( -24.861 22.261 0.000) 33.371 12.846 ( -20.083 19.196 0.000) 27.781 13.368 ( 20.223 11.537 0.000) 23.283 13.412 ( 35.666 22.235 0.000) 42.029 13.725 ( 10.463 4.186 0.000) 11.270 14.461 ( 6.574 0.015 0.000) 6.574 14.837 ( 30.322 -4.244 0.000) 30.618 14.981 ( 32.616 -3.198 0.000) 32.772 17.399 ( -19.311 8.081 0.000) 20.934 17.583 ( -18.897 2.019 0.000) 19.005 18.563 ( 8.059 -8.114 0.000) 11.436 18.919 ( 8.368 -4.859 0.000) 9.677 19.440 ( -12.006 -20.252 0.000) 23.543 20.123 ( -10.089 -13.647 0.000) 16.972 ======================= Grid point 69 (33/132) ======================= q-point: ( 0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( -2.186 12.360 0.000) 12.552 3.284 ( -2.004 12.162 0.000) 12.326 4.449 ( 11.936 10.188 0.000) 15.693 4.506 ( 6.826 -0.544 0.000) 6.847 4.574 ( 6.629 -0.800 0.000) 6.677 4.979 ( -2.417 -3.487 0.000) 4.243 8.821 ( 3.472 -0.052 0.000) 3.472 9.064 ( -6.397 -10.325 0.000) 12.146 10.263 ( -2.298 51.146 0.000) 51.198 10.403 ( -5.789 48.791 0.000) 49.133 12.392 ( -25.793 21.926 0.000) 33.853 12.652 ( -22.302 19.269 0.000) 29.473 13.520 ( 4.326 -3.349 0.000) 5.471 14.078 ( 23.164 6.805 0.000) 24.143 14.166 ( 18.910 7.867 0.000) 20.482 14.531 ( 4.748 -2.441 0.000) 5.339 15.428 ( 34.328 6.127 0.000) 34.871 15.576 ( 34.375 4.758 0.000) 34.703 17.139 ( -15.104 -1.193 0.000) 15.151 17.232 ( -17.865 -8.747 0.000) 19.891 18.588 ( 2.759 -7.600 0.000) 8.085 18.968 ( 1.971 -2.919 0.000) 3.522 19.057 ( -9.655 -15.067 0.000) 17.895 19.852 ( -6.325 -10.584 0.000) 12.330 ======================= Grid point 70 (34/132) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( -4.919 11.416 0.000) 12.431 3.343 ( -4.805 11.283 0.000) 12.264 4.582 ( 4.164 -3.380 0.000) 5.363 4.646 ( 4.132 -3.553 0.000) 5.449 4.697 ( 6.992 5.674 0.000) 9.005 4.891 ( -3.226 -3.799 0.000) 4.984 8.854 ( 1.757 -1.774 0.000) 2.496 8.904 ( -1.093 -6.871 0.000) 6.957 10.620 ( -15.463 47.205 0.000) 49.674 10.686 ( -17.134 45.186 0.000) 48.326 12.205 ( -20.277 23.485 0.000) 31.028 12.500 ( -16.991 20.537 0.000) 26.655 13.552 ( 3.360 -3.878 0.000) 5.131 14.360 ( 9.118 -4.211 0.000) 10.043 14.425 ( 7.140 -0.347 0.000) 7.149 14.590 ( 4.816 -3.631 0.000) 6.031 16.073 ( 24.151 14.896 0.000) 28.376 16.191 ( 21.597 13.913 0.000) 25.690 16.794 ( -11.984 -23.761 0.000) 26.612 16.834 ( -6.349 -21.005 0.000) 21.944 18.500 ( -2.750 -5.054 0.000) 5.754 18.871 ( -0.048 -6.378 0.000) 6.378 18.951 ( -1.377 0.300 0.000) 1.410 19.708 ( -0.077 -6.810 0.000) 6.811 ======================= Grid point 86 (35/132) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( 6.754 11.698 0.000) 13.508 3.046 ( 6.472 11.210 0.000) 12.944 3.598 ( 12.474 21.605 0.000) 24.948 4.096 ( 5.498 9.523 0.000) 10.996 4.177 ( 5.425 9.396 0.000) 10.850 5.115 ( -1.895 -3.282 0.000) 3.790 8.427 ( 9.950 17.233 0.000) 19.899 8.827 ( 24.305 42.097 0.000) 48.609 9.586 ( 20.753 35.945 0.000) 41.506 9.959 ( -5.293 -9.168 0.000) 10.586 12.162 ( 26.271 45.502 0.000) 52.542 12.193 ( 24.998 43.299 0.000) 49.997 13.471 ( 8.625 14.939 0.000) 17.250 13.627 ( 3.239 5.610 0.000) 6.478 13.724 ( 7.667 13.279 0.000) 15.334 13.764 ( -4.984 -8.633 0.000) 9.968 13.911 ( -0.405 -0.701 0.000) 0.810 14.505 ( -2.001 -3.466 0.000) 4.002 18.108 ( 2.831 4.903 0.000) 5.661 18.147 ( -6.281 -10.879 0.000) 12.563 18.159 ( -3.875 -6.711 0.000) 7.749 18.528 ( 4.464 7.733 0.000) 8.929 19.826 ( -10.744 -18.609 0.000) 21.488 20.465 ( -8.994 -15.577 0.000) 17.987 ======================= Grid point 87 (36/132) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 4.051 12.475 0.000) 13.117 3.257 ( 4.154 12.167 0.000) 12.857 4.010 ( 12.342 17.254 0.000) 21.214 4.266 ( 5.778 4.707 0.000) 7.453 4.342 ( 5.583 4.412 0.000) 7.116 5.049 ( -1.879 -3.320 0.000) 3.815 8.664 ( 5.250 6.484 0.000) 8.343 9.266 ( -1.789 -1.269 0.000) 2.193 10.108 ( 10.745 37.784 0.000) 39.282 10.312 ( 13.610 45.813 0.000) 47.792 12.967 ( 21.838 23.728 0.000) 32.248 12.982 ( 20.807 27.028 0.000) 34.109 13.428 ( -18.779 29.054 0.000) 34.595 13.544 ( -12.861 2.624 0.000) 13.126 13.724 ( -9.142 19.308 0.000) 21.362 14.113 ( 35.559 -3.298 0.000) 35.712 14.338 ( 35.149 -6.006 0.000) 35.658 14.470 ( 2.322 -3.631 0.000) 4.310 17.805 ( -19.892 0.081 0.000) 19.892 17.891 ( -16.426 -7.236 0.000) 17.949 18.306 ( 12.311 -4.892 0.000) 13.247 18.726 ( 9.873 2.157 0.000) 10.106 19.436 ( -11.265 -20.095 0.000) 23.037 20.148 ( -9.405 -15.037 0.000) 17.737 ======================= Grid point 88 (37/132) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 0.526 13.055 0.000) 13.065 3.427 ( 0.794 12.901 0.000) 12.926 4.362 ( 10.828 12.498 0.000) 16.536 4.390 ( 5.668 0.103 0.000) 5.669 4.459 ( 5.450 -0.227 0.000) 5.454 4.983 ( -1.988 -3.247 0.000) 3.807 8.769 ( 2.958 1.253 0.000) 3.213 9.071 ( -7.071 -11.772 0.000) 13.732 10.767 ( 6.868 53.106 0.000) 53.548 10.943 ( 3.359 49.948 0.000) 50.061 13.080 ( -25.009 22.986 0.000) 33.968 13.207 ( -15.848 15.699 0.000) 22.307 13.458 ( 0.402 2.549 0.000) 2.580 13.783 ( 20.259 14.618 0.000) 24.983 13.959 ( 13.436 14.444 0.000) 19.727 14.444 ( 3.022 -1.523 0.000) 3.384 14.793 ( 39.441 -0.368 0.000) 39.443 14.936 ( 38.445 -1.608 0.000) 38.478 17.437 ( -19.924 -5.515 0.000) 20.673 17.472 ( -19.924 -13.106 0.000) 23.848 18.435 ( 7.261 -3.755 0.000) 8.174 18.884 ( 6.014 1.652 0.000) 6.237 19.063 ( -9.474 -16.544 0.000) 19.065 19.856 ( -7.583 -12.725 0.000) 14.813 ======================= Grid point 89 (38/132) ======================= q-point: ( 0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.492 ( -3.258 12.935 0.000) 13.339 3.537 ( -3.060 12.893 0.000) 13.252 4.464 ( 4.937 -3.588 0.000) 6.103 4.528 ( 4.835 -3.870 0.000) 6.193 4.629 ( 8.077 7.701 0.000) 11.160 4.911 ( -2.803 -3.201 0.000) 4.254 8.808 ( 1.716 -1.065 0.000) 2.019 8.866 ( -3.579 -8.987 0.000) 9.674 11.330 ( -5.633 54.377 0.000) 54.668 11.410 ( -8.603 50.743 0.000) 51.467 12.847 ( -26.254 22.795 0.000) 34.769 13.023 ( -20.478 16.746 0.000) 26.453 13.496 ( 1.107 1.252 0.000) 1.671 14.159 ( 12.718 2.207 0.000) 12.908 14.278 ( 10.660 3.786 0.000) 11.313 14.471 ( 3.703 -3.999 0.000) 5.450 15.519 ( 41.770 1.096 0.000) 41.785 15.622 ( 41.236 -2.219 0.000) 41.296 16.941 ( -22.757 -18.532 0.000) 29.349 16.986 ( -21.595 -12.640 0.000) 25.022 18.473 ( 1.128 -3.022 0.000) 3.226 18.819 ( -3.011 -8.987 0.000) 9.478 18.967 ( 1.270 2.602 0.000) 2.895 19.651 ( -2.789 -9.411 0.000) 9.815 ======================= Grid point 90 (39/132) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.528 ( -6.757 11.704 0.000) 13.514 3.576 ( -6.726 11.650 0.000) 13.452 4.489 ( 3.309 -5.731 0.000) 6.618 4.550 ( 3.411 -5.908 0.000) 6.822 4.781 ( -0.931 1.613 0.000) 1.862 4.828 ( 0.737 -1.276 0.000) 1.473 8.787 ( 2.747 -4.758 0.000) 5.495 8.816 ( 1.060 -1.836 0.000) 2.120 11.578 ( -27.091 46.923 0.000) 54.182 11.604 ( -25.966 44.975 0.000) 51.933 12.709 ( -15.338 26.567 0.000) 30.677 12.913 ( -11.528 19.967 0.000) 23.056 13.513 ( -0.237 0.410 0.000) 0.473 14.277 ( 2.160 -3.742 0.000) 4.320 14.390 ( 1.626 -2.816 0.000) 3.251 14.487 ( 3.795 -6.573 0.000) 7.590 16.111 ( 16.839 -29.166 0.000) 33.678 16.150 ( 18.107 -31.363 0.000) 36.215 16.430 ( -3.512 6.083 0.000) 7.024 16.560 ( -4.660 8.072 0.000) 9.321 18.455 ( 0.151 -0.262 0.000) 0.302 18.759 ( 2.843 -4.925 0.000) 5.687 18.989 ( -1.722 2.982 0.000) 3.443 19.579 ( 3.464 -6.000 0.000) 6.928 ======================= Grid point 108 (40/132) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 6.227 10.786 0.000) 12.454 3.489 ( 6.245 10.816 0.000) 12.490 4.330 ( 8.364 14.487 0.000) 16.728 4.336 ( 1.342 2.325 0.000) 2.684 4.406 ( 1.129 1.955 0.000) 2.258 4.984 ( -1.825 -3.161 0.000) 3.650 8.749 ( 1.444 2.500 0.000) 2.887 9.073 ( -7.127 -12.344 0.000) 14.254 10.993 ( 25.758 44.615 0.000) 51.517 11.184 ( 23.257 40.282 0.000) 46.513 13.343 ( 7.312 12.664 0.000) 14.624 13.437 ( 9.567 16.570 0.000) 19.134 13.529 ( 0.360 0.623 0.000) 0.720 13.852 ( 3.277 5.675 0.000) 6.553 14.136 ( 4.251 7.364 0.000) 8.503 14.217 ( 13.059 22.619 0.000) 26.118 14.371 ( 11.058 19.153 0.000) 22.116 14.429 ( -0.572 -0.991 0.000) 1.144 17.591 ( -12.137 -21.022 0.000) 24.274 17.610 ( -10.055 -17.415 0.000) 20.109 18.330 ( 2.769 4.796 0.000) 5.538 18.832 ( 4.001 6.930 0.000) 8.002 19.061 ( -9.584 -16.600 0.000) 19.168 19.858 ( -7.809 -13.525 0.000) 15.618 ======================= Grid point 109 (41/132) ======================= q-point: ( 0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.638 ( 1.869 12.089 0.000) 12.233 3.680 ( 2.125 12.166 0.000) 12.350 4.363 ( 2.137 -2.742 0.000) 3.476 4.425 ( 1.966 -3.114 0.000) 3.683 4.583 ( 6.844 9.394 0.000) 11.623 4.922 ( -1.933 -2.789 0.000) 3.394 8.778 ( 0.856 -0.089 0.000) 0.861 8.848 ( -5.185 -9.867 0.000) 11.146 11.814 ( 13.092 50.224 0.000) 51.903 11.902 ( 9.900 44.702 0.000) 45.785 13.433 ( -7.729 6.040 0.000) 9.809 13.507 ( -20.426 18.571 0.000) 27.606 13.560 ( -2.481 8.191 0.000) 8.558 13.993 ( 9.643 6.396 0.000) 11.572 14.224 ( 0.417 11.390 0.000) 11.397 14.403 ( -0.196 -2.480 0.000) 2.487 14.812 ( 35.118 1.963 0.000) 35.173 14.902 ( 33.665 -2.267 0.000) 33.741 17.103 ( -17.956 -21.984 0.000) 28.385 17.185 ( -16.974 -17.734 0.000) 24.548 18.421 ( 3.128 1.684 0.000) 3.553 18.795 ( -5.209 -10.228 0.000) 11.479 18.964 ( 3.503 5.561 0.000) 6.572 19.620 ( -5.287 -10.738 0.000) 11.968 ======================= Grid point 110 (42/132) ======================= q-point: ( 0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.747 ( -3.796 12.331 0.000) 12.902 3.793 ( -3.668 12.461 0.000) 12.989 4.364 ( 3.518 -6.372 0.000) 7.278 4.421 ( 3.541 -6.688 0.000) 7.568 4.754 ( 4.812 4.737 0.000) 6.752 4.855 ( -3.158 -2.240 0.000) 3.872 8.715 ( -0.614 -5.858 0.000) 5.890 8.785 ( 0.721 -1.049 0.000) 1.273 12.388 ( -8.160 44.832 0.000) 45.569 12.403 ( -7.112 51.406 0.000) 51.896 13.275 ( -23.657 19.116 0.000) 30.415 13.280 ( -13.586 7.982 0.000) 15.758 13.596 ( -4.477 10.003 0.000) 10.959 14.201 ( 7.260 2.648 0.000) 7.728 14.337 ( 2.779 2.418 0.000) 3.684 14.358 ( 0.710 -7.263 0.000) 7.298 15.377 ( 34.001 -17.256 0.000) 38.129 15.393 ( 32.609 -22.064 0.000) 39.372 16.603 ( -15.108 -12.272 0.000) 19.464 16.750 ( -13.594 -8.288 0.000) 15.921 18.462 ( 0.062 1.315 0.000) 1.317 18.676 ( 0.328 -5.718 0.000) 5.728 19.052 ( -0.158 5.322 0.000) 5.324 19.475 ( 0.055 -8.155 0.000) 8.156 ======================= Grid point 129 (43/132) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.858 ( 5.461 9.458 0.000) 10.922 3.904 ( 5.638 9.765 0.000) 11.276 4.285 ( -2.687 -4.654 0.000) 5.373 4.340 ( -2.902 -5.027 0.000) 5.804 4.735 ( 3.321 5.753 0.000) 6.643 4.871 ( -1.323 -2.292 0.000) 2.647 8.691 ( -3.154 -5.464 0.000) 6.309 8.773 ( -0.175 -0.304 0.000) 0.350 12.682 ( 18.229 31.573 0.000) 36.457 12.735 ( 23.261 40.290 0.000) 46.523 13.449 ( -2.343 -4.058 0.000) 4.686 13.736 ( 0.342 0.593 0.000) 0.684 13.779 ( 7.526 13.036 0.000) 15.053 14.074 ( 2.198 3.807 0.000) 4.396 14.362 ( -0.616 -1.067 0.000) 1.231 14.385 ( 2.062 3.572 0.000) 4.124 14.836 ( -2.249 -3.895 0.000) 4.498 14.855 ( 1.023 1.772 0.000) 2.046 16.675 ( -10.548 -18.270 0.000) 21.097 16.829 ( -8.718 -15.099 0.000) 17.435 18.470 ( 1.484 2.571 0.000) 2.969 18.642 ( -3.057 -5.295 0.000) 6.114 19.084 ( 3.411 5.908 0.000) 6.821 19.430 ( -4.661 -8.074 0.000) 9.322 ======================= Grid point 130 (44/132) ======================= q-point: ( 0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( -5.550 9.613 0.000) 11.100 4.026 ( -5.789 10.027 0.000) 11.578 4.217 ( 4.356 -7.544 0.000) 8.711 4.267 ( 4.659 -8.069 0.000) 9.317 4.812 ( -0.325 0.563 0.000) 0.650 4.830 ( -0.129 0.223 0.000) 0.258 8.636 ( 1.167 -2.021 0.000) 2.334 8.770 ( 0.241 -0.418 0.000) 0.482 13.068 ( -11.217 19.428 0.000) 22.434 13.286 ( -17.530 30.362 0.000) 35.059 13.339 ( 0.740 -1.282 0.000) 1.480 13.585 ( -6.868 11.895 0.000) 13.735 13.969 ( -15.506 26.857 0.000) 31.012 14.136 ( 6.322 -10.950 0.000) 12.644 14.357 ( -6.486 11.234 0.000) 12.972 14.380 ( -1.269 2.199 0.000) 2.539 14.790 ( 19.689 -34.102 0.000) 39.378 14.873 ( 16.104 -27.893 0.000) 32.208 16.472 ( 1.271 -2.201 0.000) 2.542 16.666 ( 0.751 -1.301 0.000) 1.503 18.504 ( -1.399 2.423 0.000) 2.798 18.583 ( 2.043 -3.539 0.000) 4.087 19.166 ( -3.191 5.527 0.000) 6.382 19.327 ( 3.644 -6.311 0.000) 7.288 ======================= Grid point 421 (45/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.000 0.000 18.433) 18.433 0.373 ( -0.000 0.000 18.433) 18.433 1.177 ( 0.000 0.000 -20.840) 20.840 1.177 ( -0.000 -0.000 -20.840) 20.840 1.816 ( 0.000 -0.000 87.459) 87.459 2.153 ( -0.000 0.000 21.890) 21.890 2.153 ( -0.000 -0.000 21.890) 21.890 2.878 ( 0.000 0.000 -10.502) 10.502 2.878 ( 0.000 -0.000 -10.502) 10.502 5.076 ( 0.000 0.000 -63.039) 63.039 9.472 ( 0.000 -0.000 45.394) 45.394 11.154 ( 0.000 -0.000 -25.445) 25.445 12.202 ( 0.000 0.000 3.271) 3.271 12.202 ( 0.000 -0.000 3.271) 3.271 12.376 ( 0.000 0.000 -3.442) 3.442 12.376 ( 0.000 -0.000 -3.442) 3.442 14.404 ( 0.000 0.000 2.011) 2.011 14.404 ( 0.000 0.000 2.011) 2.011 14.502 ( 0.000 0.000 -1.759) 1.759 14.502 ( -0.000 0.000 -1.759) 1.759 20.975 ( -0.000 0.000 11.322) 11.322 21.600 ( 0.000 0.000 -13.171) 13.171 23.525 ( -0.000 0.000 7.441) 7.441 23.830 ( -0.000 0.000 -4.745) 4.745 ======================= Grid point 422 (46/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 28.092 16.219 9.070) 33.682 1.244 ( 36.271 20.941 12.375) 43.672 1.483 ( 18.692 10.792 -18.902) 28.690 1.743 ( 25.417 14.674 -13.767) 32.417 1.882 ( 7.554 4.361 77.427) 77.917 2.373 ( 21.072 12.166 21.228) 32.290 2.771 ( 55.728 32.174 16.971) 66.549 3.071 ( 16.925 9.772 -10.105) 22.001 3.484 ( 46.998 27.134 -12.892) 55.779 5.061 ( -0.447 -0.258 -61.840) 61.842 9.398 ( -5.708 -3.296 44.674) 45.157 11.013 ( -7.378 -4.260 -22.475) 24.036 12.209 ( 0.546 0.315 3.306) 3.366 12.349 ( 12.168 7.025 2.762) 14.320 12.386 ( 0.714 0.413 -3.486) 3.582 12.519 ( 12.194 7.040 -3.777) 14.578 14.428 ( 2.081 1.201 2.029) 3.145 14.527 ( 2.148 1.240 -1.771) 3.047 14.904 ( 38.798 22.400 7.485) 45.421 16.005 ( 76.274 44.037 -73.385) 114.640 20.930 ( -5.111 -2.951 11.959) 13.336 21.565 ( -3.297 -1.903 -13.650) 14.171 22.142 ( -85.979 -49.640 77.974) 126.240 22.995 ( -42.534 -24.557 1.944) 49.152 ======================= Grid point 423 (47/132) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 20.185 11.654 5.746) 24.005 1.733 ( 11.644 6.723 50.266) 52.034 1.820 ( 10.866 6.273 -9.734) 15.880 2.223 ( 19.825 11.446 1.571) 22.946 2.263 ( 21.822 12.599 20.380) 32.408 3.132 ( 41.350 23.874 12.612) 49.385 3.653 ( 32.527 18.780 -8.423) 38.492 4.235 ( 53.761 31.039 -5.245) 62.299 4.891 ( 70.470 40.686 -7.236) 81.693 5.195 ( 22.463 12.969 -46.378) 53.139 9.248 ( -6.486 -3.745 44.015) 44.648 10.853 ( -6.475 -3.738 -23.531) 24.690 12.221 ( 0.396 0.229 3.393) 3.424 12.403 ( 0.634 0.366 -3.590) 3.664 12.725 ( 19.309 11.148 2.741) 22.464 12.900 ( 19.645 11.342 -3.884) 23.014 14.501 ( 4.241 2.449 2.081) 5.321 14.602 ( 4.374 2.525 -1.809) 5.365 15.941 ( 46.048 26.586 13.018) 54.742 17.290 ( 37.639 21.731 -60.746) 74.693 20.360 ( -45.598 -26.326 48.225) 71.399 21.043 ( -11.048 -6.379 26.192) 29.134 21.369 ( -22.863 -13.200 -17.628) 31.745 21.845 ( -42.649 -24.623 -0.315) 49.248 ======================= Grid point 424 (48/132) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 14.059 8.117 3.586) 16.625 2.016 ( 14.299 8.256 50.596) 53.222 2.042 ( 8.997 5.195 -4.633) 11.375 2.684 ( 19.895 11.486 -1.654) 23.032 2.772 ( 21.642 12.495 9.836) 26.856 4.159 ( 45.884 26.491 7.418) 53.499 4.515 ( 40.553 23.413 -6.341) 47.253 4.726 ( 4.031 2.327 -46.650) 46.881 6.490 ( 73.837 42.630 -3.965) 85.351 6.614 ( 75.652 43.678 -4.360) 87.464 9.127 ( -3.459 -1.997 43.096) 43.281 10.709 ( -6.069 -3.504 -23.548) 24.568 12.219 ( -0.751 -0.433 3.482) 3.588 12.406 ( -0.580 -0.335 -3.691) 3.752 13.199 ( 20.900 12.067 3.210) 24.346 13.381 ( 20.932 12.085 -3.705) 24.452 14.624 ( 6.317 3.647 2.159) 7.607 14.729 ( 6.515 3.761 -1.878) 7.753 16.877 ( 32.323 18.662 12.381) 39.323 17.884 ( 15.208 8.780 -36.168) 40.206 19.422 ( -33.865 -19.552 30.043) 49.312 20.223 ( -53.689 -30.998 -10.092) 62.811 20.924 ( -4.848 -2.799 13.943) 15.025 21.448 ( -8.043 -4.644 -6.277) 11.209 ======================= Grid point 425 (49/132) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 11.218 6.477 2.270) 13.151 2.247 ( 8.674 5.008 -2.610) 10.350 2.405 ( 19.104 11.030 39.168) 44.953 3.136 ( 19.051 10.999 -2.114) 22.100 3.257 ( 20.146 11.631 6.532) 24.162 4.779 ( 1.877 1.084 -45.072) 45.124 5.215 ( 44.859 25.900 5.249) 52.064 5.480 ( 42.076 24.292 -4.931) 48.834 8.178 ( 66.173 38.205 1.276) 76.421 8.328 ( 70.659 40.795 -1.730) 81.608 9.149 ( 10.187 5.881 36.785) 38.620 10.570 ( -5.832 -3.367 -21.482) 22.513 12.180 ( -2.682 -1.549 3.532) 4.697 12.370 ( -2.641 -1.525 -3.734) 4.821 13.658 ( 18.153 10.480 3.194) 21.203 13.824 ( 16.368 9.450 -3.147) 19.160 14.789 ( 7.886 4.553 2.253) 9.381 14.899 ( 8.120 4.688 -1.977) 9.582 17.328 ( 5.273 3.045 8.235) 10.241 17.949 ( -14.010 -8.088 -19.223) 25.124 18.832 ( -12.751 -7.362 14.240) 20.483 19.297 ( -22.042 -12.726 -6.472) 26.262 20.809 ( -5.508 -3.180 10.865) 12.589 21.260 ( -8.681 -5.012 -6.809) 12.117 ======================= Grid point 426 (50/132) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 9.474 5.470 1.529) 11.046 2.442 ( 8.125 4.691 -1.671) 9.530 2.880 ( 21.443 12.380 28.285) 37.591 3.560 ( 17.479 10.091 -2.640) 20.354 3.699 ( 17.977 10.379 5.090) 21.373 4.830 ( 2.510 1.449 -37.117) 37.230 6.219 ( 41.694 24.072 4.195) 48.326 6.436 ( 40.086 23.144 -4.102) 46.469 8.898 ( 6.513 3.761 28.648) 29.619 9.800 ( 45.858 26.476 -7.332) 53.458 10.161 ( 65.023 37.541 2.718) 75.131 10.537 ( 14.121 8.153 -10.496) 19.392 12.093 ( -4.930 -2.846 3.547) 6.707 12.282 ( -4.915 -2.838 -3.728) 6.791 14.019 ( 12.859 7.424 1.511) 14.925 14.096 ( 6.478 3.740 -1.441) 7.618 14.981 ( 8.532 4.926 2.345) 10.127 15.097 ( 8.740 5.046 -2.084) 10.305 17.220 ( -11.085 -6.400 -0.029) 12.800 17.359 ( -26.311 -15.191 -3.701) 30.606 18.860 ( 7.711 4.452 3.067) 9.417 19.065 ( -2.685 -1.550 -2.105) 3.747 20.656 ( -7.983 -4.609 8.296) 12.401 21.036 ( -10.783 -6.225 -6.261) 13.936 ======================= Grid point 427 (51/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 7.852 4.534 1.117) 9.136 2.619 ( 7.132 4.118 -1.188) 8.321 3.379 ( 21.331 12.315 19.641) 31.503 3.940 ( 15.250 8.805 -2.980) 17.860 4.084 ( 15.201 8.776 4.255) 18.061 4.890 ( 2.591 1.496 -27.281) 27.445 7.135 ( 37.265 21.515 3.534) 43.174 7.319 ( 35.982 20.774 -3.528) 41.698 8.987 ( 2.545 1.469 24.306) 24.483 9.977 ( -9.692 -5.596 -15.544) 19.154 11.618 ( 60.047 34.668 1.512) 69.352 11.667 ( 60.704 35.048 -0.125) 70.096 11.953 ( -7.056 -4.074 3.602) 8.908 12.145 ( -6.824 -3.940 -3.760) 8.731 14.122 ( -3.207 -1.851 2.616) 4.534 14.259 ( 8.210 4.740 -2.414) 9.783 15.176 ( 8.117 4.686 2.411) 9.678 15.295 ( 8.240 4.757 -2.165) 9.758 16.851 ( -12.801 -7.391 1.241) 14.834 17.049 ( -6.475 -3.738 -5.382) 9.212 18.958 ( 0.131 0.076 1.969) 1.975 19.106 ( 4.887 2.821 -0.424) 5.659 20.429 ( -11.817 -6.823 6.801) 15.247 20.759 ( -13.135 -7.583 -5.620) 16.174 ======================= Grid point 428 (52/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 6.087 3.514 0.901) 7.086 2.769 ( 5.734 3.310 -0.942) 6.687 3.852 ( 19.272 11.127 12.651) 25.598 4.260 ( 12.277 7.088 -3.011) 14.492 4.399 ( 11.966 6.909 3.787) 14.327 4.944 ( 1.944 1.122 -17.541) 17.684 7.935 ( 31.714 18.310 2.914) 36.736 8.088 ( 30.235 17.456 -2.952) 35.037 9.023 ( 0.455 0.263 15.827) 15.836 9.689 ( -13.922 -8.038 -10.460) 19.179 11.770 ( -8.657 -4.998 3.813) 10.699 11.973 ( -7.927 -4.577 -3.956) 9.972 12.910 ( 49.898 28.809 0.210) 57.618 12.956 ( 49.047 28.317 -1.375) 56.651 14.029 ( -2.635 -1.521 8.702) 9.219 14.428 ( 7.122 4.112 -6.454) 10.454 15.350 ( 6.785 3.918 2.439) 8.206 15.471 ( 6.813 3.933 -2.201) 8.169 16.709 ( -0.140 -0.081 2.802) 2.807 16.973 ( -0.204 -0.117 -6.851) 6.855 18.937 ( -1.528 -0.882 4.357) 4.701 19.184 ( 1.019 0.588 -3.638) 3.824 20.106 ( -15.972 -9.222 7.154) 19.782 20.434 ( -14.744 -8.513 -5.284) 17.826 ======================= Grid point 429 (53/132) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 4.157 2.400 0.802) 4.867 2.882 ( 4.011 2.316 -0.829) 4.705 4.257 ( 15.369 8.873 6.528) 18.909 4.503 ( 8.568 4.947 -2.834) 10.292 4.636 ( 8.494 4.904 3.776) 10.510 4.976 ( 0.721 0.416 -9.120) 9.158 8.591 ( 24.570 14.185 2.154) 28.452 8.705 ( 22.717 13.116 -2.233) 26.327 9.009 ( -1.443 -0.833 8.010) 8.182 9.370 ( -12.968 -7.487 -5.980) 16.124 11.562 ( -9.015 -5.205 4.287) 11.257 11.789 ( -7.678 -4.433 -4.406) 9.901 13.738 ( 14.450 8.343 -1.391) 16.743 13.867 ( 29.142 16.825 -5.093) 34.034 14.181 ( 21.026 12.139 13.081) 27.579 14.621 ( 10.130 5.849 -5.226) 12.812 15.485 ( 4.817 2.781 2.436) 6.072 15.606 ( 4.785 2.763 -2.198) 5.947 16.834 ( 11.120 6.420 2.317) 13.048 17.041 ( 6.259 3.613 -5.190) 8.897 18.883 ( -3.548 -2.048 2.488) 4.793 19.129 ( -6.578 -3.798 -6.236) 9.828 19.713 ( -16.816 -9.709 10.583) 22.114 20.102 ( -13.105 -7.566 -5.446) 16.083 ======================= Grid point 430 (54/132) ======================= q-point: ( 0.45 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( 2.109 1.218 0.765) 2.553 2.953 ( 2.062 1.191 -0.786) 2.508 4.546 ( 9.272 5.353 0.924) 10.746 4.652 ( 4.161 2.403 -2.712) 5.518 4.794 ( 5.231 3.020 4.344) 7.440 4.974 ( -0.958 -0.553 -2.593) 2.819 8.971 ( -1.524 -0.880 2.836) 3.338 9.049 ( 14.388 8.307 1.287) 16.663 9.120 ( 12.709 7.338 -1.457) 14.747 9.121 ( -7.926 -4.576 -2.906) 9.602 11.374 ( -6.551 -3.782 4.977) 9.055 11.635 ( -5.149 -2.973 -5.017) 7.779 13.880 ( 3.185 1.839 4.859) 6.094 14.282 ( 8.920 5.150 -12.326) 16.062 14.670 ( 15.017 8.670 7.698) 18.972 14.866 ( 9.029 5.213 1.799) 10.580 15.570 ( 2.486 1.435 2.421) 3.755 15.690 ( 2.450 1.415 -2.180) 3.572 17.208 ( 19.121 11.040 -0.054) 22.080 17.255 ( 11.457 6.615 -1.096) 13.275 18.741 ( -9.570 -5.525 -2.165) 11.261 18.858 ( -14.844 -8.570 -7.953) 18.895 19.410 ( -8.179 -4.722 15.253) 17.940 19.869 ( -6.523 -3.766 -5.798) 9.505 ======================= Grid point 431 (55/132) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 0.000 0.000 0.757) 0.757 2.976 ( 0.000 0.000 -0.775) 0.775 4.664 ( -0.000 -0.000 -2.135) 2.135 4.694 ( 0.000 0.000 -2.644) 2.644 4.868 ( -0.000 -0.000 4.465) 4.465 4.948 ( 0.000 0.000 0.796) 0.796 8.951 ( 0.000 0.000 1.072) 1.072 9.025 ( 0.000 0.000 -1.792) 1.792 9.222 ( 0.000 0.000 0.823) 0.823 9.271 ( 0.000 0.000 -1.076) 1.076 11.292 ( 0.000 0.000 5.382) 5.382 11.572 ( 0.000 0.000 -5.344) 5.344 13.920 ( 0.000 0.000 5.694) 5.694 14.374 ( 0.000 0.000 -14.120) 14.120 14.835 ( 0.000 0.000 6.660) 6.660 14.976 ( 0.000 0.000 3.945) 3.945 15.599 ( 0.000 0.000 2.413) 2.413 15.718 ( 0.000 0.000 -2.170) 2.170 17.415 ( 0.000 0.000 2.263) 2.263 17.530 ( 0.000 0.000 -2.086) 2.086 18.522 ( 0.000 0.000 -1.197) 1.197 18.669 ( 0.000 0.000 -11.105) 11.105 19.323 ( 0.000 0.000 16.181) 16.181 19.796 ( 0.000 0.000 -5.904) 5.904 ======================= Grid point 443 (56/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 13.355 23.131 6.389) 27.463 1.647 ( 8.114 14.055 39.708) 42.896 1.757 ( 7.321 12.681 -9.077) 17.228 2.104 ( 11.320 19.607 -5.820) 23.376 2.122 ( 11.645 20.169 37.829) 44.423 2.902 ( 22.750 39.405 14.841) 47.860 3.475 ( 17.370 30.086 -8.985) 35.883 3.849 ( 37.149 64.343 4.824) 74.454 4.455 ( 38.022 65.856 -8.348) 76.500 5.102 ( 4.881 8.453 -55.856) 56.702 9.288 ( -3.954 -6.849 44.156) 44.859 10.892 ( -3.955 -6.850 -23.277) 24.585 12.262 ( 2.258 3.910 3.606) 5.779 12.462 ( 2.664 4.615 -4.142) 6.749 12.564 ( 8.377 14.510 2.401) 16.926 12.719 ( 8.335 14.436 -3.376) 17.008 14.477 ( 2.115 3.664 2.058) 4.705 14.577 ( 2.150 3.724 -1.781) 4.655 15.657 ( 27.302 47.288 12.176) 55.945 17.034 ( 26.760 46.350 -67.533) 86.169 20.631 ( -22.644 -39.221 40.227) 60.575 21.145 ( -13.866 -24.016 42.728) 50.938 21.465 ( -6.228 -10.787 -16.129) 20.378 22.147 ( -30.451 -52.742 -1.185) 60.913 ======================= Grid point 444 (57/132) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 11.305 15.109 4.131) 19.317 1.898 ( 9.678 10.316 49.923) 51.888 1.979 ( 6.750 9.037 -2.382) 11.529 2.517 ( 15.006 16.897 -2.417) 22.727 2.584 ( 16.975 18.584 13.211) 28.426 3.834 ( 33.375 44.058 8.639) 55.943 4.229 ( 28.542 37.306 -7.319) 47.539 4.668 ( 8.568 9.321 -40.165) 42.113 5.882 ( 51.027 56.556 -10.898) 76.948 5.963 ( 57.545 62.690 -5.240) 85.258 9.157 ( -3.685 -4.785 43.635) 44.051 10.754 ( -4.554 -5.881 -23.637) 24.780 12.323 ( -3.235 9.148 3.676) 10.375 12.523 ( -4.173 10.291 -4.020) 11.810 12.925 ( 18.973 8.801 2.853) 21.109 13.096 ( 20.293 8.584 -3.627) 22.331 14.572 ( 4.038 4.349 2.098) 6.294 14.673 ( 4.161 4.242 -1.795) 6.207 16.608 ( 29.631 36.816 12.996) 49.013 17.745 ( 16.951 21.170 -43.844) 51.554 19.720 ( -29.367 -33.886 37.791) 58.642 20.676 ( -42.992 -49.169 -12.431) 66.486 20.953 ( -3.470 -5.719 15.901) 17.251 21.518 ( -7.518 -8.844 -5.020) 12.647 ======================= Grid point 445 (58/132) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 9.163 11.627 2.617) 15.033 2.179 ( 7.398 8.524 -1.334) 11.365 2.234 ( 14.226 13.276 42.073) 46.355 2.951 ( 16.505 14.624 -2.138) 22.155 3.059 ( 17.744 15.677 7.744) 24.911 4.750 ( 2.959 1.880 -45.482) 45.617 4.881 ( 34.514 43.161 4.666) 55.461 5.171 ( 31.913 40.458 -5.467) 51.818 7.492 ( 62.906 55.185 -1.074) 83.689 7.624 ( 63.514 55.520 -3.423) 84.429 9.093 ( 0.927 -0.746 41.454) 41.471 10.615 ( -4.750 -5.737 -22.608) 23.803 12.329 ( -7.717 10.957 3.624) 13.883 12.525 ( -8.247 11.598 -3.905) 14.757 13.364 ( 22.970 4.497 3.391) 23.651 13.546 ( 22.693 4.611 -3.578) 23.432 14.697 ( 5.914 2.883 2.039) 6.888 14.796 ( 6.063 1.953 -1.782) 6.614 17.307 ( 13.093 23.055 10.084) 28.366 18.061 ( 1.334 8.155 -24.576) 25.928 19.001 ( -21.608 -21.204 17.916) 35.178 19.519 ( -31.179 -36.784 -7.021) 48.729 20.845 ( -3.721 -5.068 12.431) 13.930 21.334 ( -6.667 -6.768 -6.925) 11.756 ======================= Grid point 446 (59/132) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 7.704 10.143 1.705) 12.851 2.382 ( 6.533 8.452 -1.875) 10.846 2.667 ( 18.490 14.924 32.478) 40.242 3.374 ( 16.483 12.378 -2.498) 20.765 3.507 ( 17.151 13.025 5.748) 22.290 4.800 ( 2.346 1.147 -40.822) 40.905 5.908 ( 33.217 42.242 4.454) 53.922 6.136 ( 31.722 40.116 -4.114) 51.308 8.792 ( 18.931 17.114 20.416) 32.682 9.202 ( 58.759 45.540 -1.068) 74.348 9.494 ( 49.926 33.086 13.045) 61.298 10.486 ( -2.324 -4.547 -18.162) 18.867 12.275 ( -10.963 10.578 3.587) 15.651 12.468 ( -11.293 10.886 -3.831) 16.147 13.785 ( 20.615 2.789 2.918) 21.007 13.933 ( 16.579 2.092 -2.761) 16.937 14.828 ( 8.421 -1.676 1.604) 8.734 14.911 ( 9.022 -5.145 -1.598) 10.508 17.454 ( -12.366 9.716 4.047) 16.239 17.792 ( -31.653 -5.434 -9.201) 33.408 18.718 ( 7.565 -4.556 6.736) 11.107 19.033 ( -1.617 -13.307 -4.648) 14.188 20.710 ( -5.261 -6.806 9.730) 12.988 21.131 ( -8.425 -7.953 -6.656) 13.362 ======================= Grid point 447 (60/132) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 6.239 9.224 1.203) 11.200 2.573 ( 5.606 8.288 -1.298) 10.090 3.154 ( 19.909 14.763 23.050) 33.847 3.765 ( 15.468 10.134 -2.878) 18.715 3.910 ( 15.569 10.375 4.703) 19.291 4.857 ( 2.729 1.306 -31.708) 31.852 6.867 ( 29.607 39.733 3.694) 49.688 7.054 ( 28.774 37.656 -3.325) 47.508 8.970 ( 2.362 3.911 26.915) 27.300 10.047 ( -1.629 -0.371 -16.776) 16.859 10.930 ( 60.513 37.895 0.838) 71.404 10.986 ( 55.921 34.796 0.616) 65.866 12.162 ( -13.500 9.437 3.570) 16.854 12.353 ( -13.589 9.587 -3.781) 17.055 14.108 ( 6.176 -0.680 0.224) 6.217 14.120 ( 10.737 1.770 0.207) 10.883 14.963 ( 12.487 -6.847 1.061) 14.280 15.031 ( 15.374 -11.190 -1.484) 19.073 17.196 ( -25.241 4.447 -0.900) 25.645 17.295 ( -18.499 7.724 -2.541) 20.207 18.876 ( 8.082 -3.280 0.556) 8.740 18.996 ( 6.692 -4.562 0.268) 8.104 20.516 ( -7.990 -9.460 7.777) 14.622 20.879 ( -10.590 -9.527 -6.055) 15.478 ======================= Grid point 448 (61/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( 4.544 8.365 0.935) 9.566 2.740 ( 4.237 7.850 -0.992) 8.976 3.638 ( 19.232 13.337 15.510) 28.076 4.108 ( 13.535 7.763 -2.996) 15.888 4.251 ( 13.237 7.714 4.083) 15.855 4.915 ( 2.480 0.948 -21.876) 22.037 7.723 ( 24.850 36.537 3.051) 44.292 7.875 ( 24.278 33.617 -2.501) 41.542 9.031 ( 0.484 3.356 19.022) 19.322 9.831 ( -12.152 -8.683 -12.600) 19.541 11.996 ( -14.960 8.054 3.599) 17.367 12.186 ( -12.122 8.391 -3.659) 15.190 12.297 ( 54.599 32.365 1.207) 63.482 12.352 ( 52.270 31.912 -0.956) 61.249 14.045 ( -3.295 -5.658 5.863) 8.789 14.331 ( 8.292 2.685 -4.702) 9.903 15.136 ( 15.539 -7.143 1.507) 17.169 15.228 ( 17.972 -8.466 -1.797) 19.947 16.914 ( -15.774 11.076 1.954) 19.373 17.134 ( -11.946 10.378 -5.959) 16.909 18.901 ( 2.347 -5.323 3.475) 6.776 19.104 ( 6.828 -3.029 -2.371) 7.837 20.237 ( -11.682 -12.322 7.233) 18.456 20.574 ( -12.590 -10.853 -5.575) 17.532 ======================= Grid point 449 (62/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( 2.627 7.420 0.807) 7.913 2.874 ( 2.517 7.149 -0.843) 7.626 4.075 ( 16.719 10.899 9.108) 21.938 4.385 ( 10.689 5.203 -2.845) 12.224 4.521 ( 10.374 5.124 3.862) 12.198 4.958 ( 1.642 0.205 -12.860) 12.966 8.451 ( 18.851 32.475 2.281) 37.619 8.554 ( 18.314 26.638 -1.028) 32.342 9.055 ( -1.930 4.860 9.783) 11.093 9.514 ( -13.170 -9.034 -7.600) 17.686 11.795 ( -16.407 7.195 3.909) 18.337 12.004 ( -15.223 7.358 -4.106) 17.400 13.411 ( 37.984 19.433 -2.179) 42.722 13.448 ( 39.494 20.331 -2.343) 44.482 14.003 ( 6.845 0.360 12.679) 14.413 14.494 ( 8.760 2.388 -7.070) 11.508 15.349 ( 13.726 -1.670 2.260) 14.011 15.463 ( 14.640 -1.742 -2.065) 14.887 16.850 ( -4.485 11.169 2.573) 12.308 17.080 ( -5.114 8.600 -5.864) 11.597 18.875 ( 0.465 -5.163 3.636) 6.332 19.131 ( 0.715 -5.757 -5.207) 7.795 19.871 ( -14.629 -13.777 9.040) 22.035 20.238 ( -12.950 -10.815 -5.467) 17.735 ======================= Grid point 450 (63/132) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 0.561 6.362 0.757) 6.431 2.968 ( 0.550 6.219 -0.781) 6.292 4.422 ( 12.201 7.357 3.224) 14.608 4.578 ( 7.001 2.502 -2.616) 7.882 4.714 ( 7.314 2.845 4.223) 8.912 4.972 ( 0.264 -0.825 -5.500) 5.567 8.930 ( 4.780 1.430 3.788) 6.264 9.006 ( 10.053 23.569 0.841) 25.638 9.166 ( 2.096 24.145 -0.922) 24.253 9.233 ( -9.700 -2.564 -3.066) 10.491 11.586 ( -15.468 7.301 4.473) 17.680 11.823 ( -13.695 7.565 -4.639) 16.318 13.786 ( 7.179 -1.908 3.328) 8.140 14.100 ( 18.627 6.466 -9.693) 21.972 14.424 ( 23.350 10.321 9.341) 27.184 14.705 ( 12.012 2.061 -1.190) 12.245 15.566 ( 7.438 7.262 2.376) 10.664 15.683 ( 6.894 6.732 -2.140) 9.870 17.004 ( 11.595 8.054 1.390) 14.186 17.139 ( 4.971 3.952 -3.296) 7.155 18.795 ( -3.653 -6.581 -0.222) 7.530 18.980 ( -9.392 -10.653 -7.604) 16.110 19.508 ( -11.134 -9.898 13.749) 20.272 19.945 ( -8.835 -7.849 -5.668) 13.107 ======================= Grid point 451 (64/132) ======================= q-point: ( 0.45 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( -1.577 5.202 0.743) 5.486 3.016 ( -1.547 5.115 -0.762) 5.398 4.627 ( 5.327 2.519 -1.551) 6.094 4.672 ( 2.422 -0.332 -2.579) 3.553 4.835 ( 4.186 1.112 4.704) 6.394 4.950 ( -1.037 -1.807 -0.220) 2.095 8.941 ( 0.351 -1.618 1.394) 2.165 9.028 ( -2.596 -4.174 -1.934) 5.282 9.361 ( -3.004 22.113 0.952) 22.336 9.416 ( -4.105 21.484 -1.182) 21.904 11.435 ( -10.627 9.630 5.099) 15.221 11.703 ( -9.381 9.477 -5.167) 14.301 13.853 ( 4.568 -4.214 5.771) 8.481 14.311 ( 5.922 -1.980 -14.436) 15.728 14.767 ( 8.832 1.487 6.323) 10.964 14.874 ( 7.058 -3.655 4.727) 9.247 15.717 ( -2.557 12.822 1.856) 13.205 15.808 ( -2.556 10.404 -1.732) 10.853 17.290 ( 10.121 -3.882 1.033) 10.889 17.351 ( 17.295 -0.265 -1.195) 17.338 18.586 ( -9.923 -8.285 -1.709) 13.040 18.703 ( -6.412 -5.593 -10.234) 13.309 19.328 ( -2.563 -3.343 15.975) 16.521 19.795 ( -1.950 -3.578 -5.786) 7.077 ======================= Grid point 464 (65/132) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 7.939 13.751 2.603) 16.090 2.149 ( 7.489 12.972 17.746) 23.222 2.186 ( 7.699 13.335 24.591) 29.014 2.877 ( 10.814 18.730 -2.462) 21.767 2.979 ( 11.740 20.335 8.615) 25.011 4.735 ( 1.680 2.909 -46.412) 46.533 4.810 ( 29.773 51.569 6.051) 59.853 5.113 ( 26.774 46.373 -5.914) 53.873 7.205 ( 41.252 71.451 -1.808) 82.524 7.333 ( 41.639 72.121 -3.909) 83.370 9.082 ( -1.141 -1.976 42.306) 42.368 10.626 ( -3.891 -6.739 -22.844) 24.133 12.525 ( 5.194 8.997 3.959) 11.117 12.739 ( 5.238 9.072 -4.323) 11.332 13.110 ( 6.363 11.021 3.198) 13.122 13.285 ( 6.730 11.656 -3.549) 13.919 14.659 ( 2.262 3.918 1.923) 4.916 14.752 ( 1.727 2.991 -1.650) 3.827 17.312 ( 18.111 31.368 10.347) 37.670 18.085 ( 6.966 12.065 -25.227) 28.818 19.093 ( -15.765 -27.305 18.020) 36.315 19.610 ( -30.112 -52.155 -7.101) 60.640 20.849 ( -3.232 -5.598 13.315) 14.801 21.358 ( -4.741 -8.212 -6.959) 11.762 ======================= Grid point 465 (66/132) ======================= q-point: ( 0.15 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 7.059 12.515 1.693) 14.468 2.371 ( 6.128 10.457 -1.712) 12.240 2.548 ( 13.884 17.821 34.651) 41.365 3.256 ( 12.723 15.521 -2.594) 20.236 3.385 ( 13.432 16.520 6.452) 22.248 4.778 ( 1.617 1.547 -42.658) 42.716 5.852 ( 29.785 51.591 4.624) 59.751 6.081 ( 28.110 48.672 -3.794) 56.334 8.593 ( 37.286 47.775 4.332) 60.757 8.791 ( 47.702 60.048 -2.889) 76.743 9.166 ( 15.945 14.288 32.757) 39.133 10.485 ( -4.141 -7.130 -20.027) 21.658 12.626 ( -9.127 17.616 3.831) 20.206 12.833 ( -9.889 17.983 -4.177) 20.943 13.404 ( 20.611 0.317 3.583) 20.922 13.588 ( 20.321 0.351 -3.545) 20.631 14.714 ( 2.424 -1.454 0.919) 2.973 14.764 ( 0.778 -5.928 -1.004) 6.063 17.759 ( -1.307 21.084 6.127) 21.995 18.192 ( -8.323 4.475 -12.803) 15.912 18.605 ( -14.159 -18.040 7.037) 23.988 18.846 ( -1.196 -28.006 -3.850) 28.294 20.718 ( -4.440 -7.720 11.059) 14.199 21.173 ( -6.546 -9.312 -6.969) 13.347 ======================= Grid point 466 (67/132) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 5.767 12.063 1.171) 13.422 2.578 ( 5.308 10.814 -1.256) 12.112 2.995 ( 16.690 17.587 25.267) 35.018 3.623 ( 13.366 12.257 -2.857) 18.359 3.768 ( 13.598 12.769 5.306) 19.393 4.827 ( 2.239 1.568 -34.622) 34.730 6.854 ( 26.187 50.765 3.715) 57.241 7.030 ( 25.107 47.362 -2.425) 53.660 8.989 ( 2.002 7.226 27.128) 28.146 10.015 ( 18.454 23.392 -13.041) 32.524 10.325 ( 54.756 44.805 1.374) 70.764 10.507 ( 27.996 18.605 -3.720) 33.820 12.581 ( -16.715 19.398 3.661) 25.867 12.780 ( -17.223 19.535 -3.985) 26.346 13.794 ( 23.742 -1.497 2.864) 23.961 13.930 ( 17.222 -1.904 -2.376) 17.489 14.675 ( 4.809 -17.293 0.375) 17.953 14.723 ( 4.843 -8.182 -1.241) 9.589 17.694 ( -20.961 12.545 -0.616) 24.436 17.793 ( -27.686 6.432 -1.960) 28.491 18.616 ( 15.561 -6.500 1.259) 16.911 18.772 ( 9.636 -12.500 -1.650) 15.869 20.533 ( -6.282 -10.829 9.295) 15.593 20.941 ( -8.571 -11.013 -6.570) 15.425 ======================= Grid point 467 (68/132) ======================= q-point: ( 0.25 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 4.059 11.712 0.888) 12.427 2.768 ( 3.869 10.969 -0.952) 11.670 3.463 ( 17.447 15.874 17.473) 29.355 3.959 ( 12.910 9.026 -2.940) 16.024 4.107 ( 12.677 9.159 4.628) 16.310 4.882 ( 2.374 1.135 -25.267) 25.404 7.766 ( 21.174 48.602 2.879) 53.092 7.880 ( 20.558 42.225 -0.411) 46.965 9.084 ( 0.333 8.909 19.579) 21.513 9.944 ( -10.623 -7.856 -14.021) 19.265 11.679 ( 53.641 36.755 1.485) 65.042 11.727 ( 53.529 36.395 -0.263) 64.731 12.451 ( -19.906 18.925 3.560) 27.697 12.645 ( -19.993 18.902 -3.879) 27.786 14.025 ( -0.838 -6.542 3.449) 7.443 14.156 ( 16.260 1.240 -0.773) 16.326 14.723 ( 20.071 -15.440 -1.182) 25.351 14.772 ( 15.477 -12.076 -1.593) 19.695 17.392 ( -22.990 13.282 0.780) 26.562 17.542 ( -18.888 14.658 -4.084) 24.255 18.738 ( 8.112 -9.655 1.728) 12.729 18.886 ( 12.500 -6.858 -1.395) 14.326 20.277 ( -8.857 -14.189 8.489) 18.757 20.656 ( -10.526 -12.601 -6.155) 17.535 ======================= Grid point 468 (69/132) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 2.019 11.213 0.755) 11.418 2.928 ( 1.991 10.792 -0.803) 11.004 3.905 ( 16.375 13.119 10.882) 23.636 4.245 ( 11.376 5.814 -2.747) 13.068 4.388 ( 10.947 5.818 4.335) 13.133 4.928 ( 1.949 0.295 -16.198) 16.317 8.541 ( 14.973 34.720 2.845) 37.918 8.563 ( 15.045 36.870 2.625) 39.908 9.201 ( -1.475 19.085 7.604) 20.597 9.652 ( -12.711 -7.792 -8.308) 17.067 12.253 ( -21.147 16.937 3.404) 27.306 12.439 ( -19.210 16.307 -3.768) 25.478 12.897 ( 45.446 26.963 -0.140) 52.843 12.940 ( 43.427 26.042 -1.568) 50.661 13.919 ( 0.274 -5.793 10.136) 11.678 14.370 ( 8.004 1.296 -6.910) 10.653 14.969 ( 23.107 -7.849 1.050) 24.426 15.063 ( 25.144 -6.790 -1.664) 26.098 17.183 ( -17.333 13.879 1.982) 22.293 17.378 ( -15.757 12.124 -5.072) 20.518 18.758 ( 5.165 -8.665 3.343) 10.627 18.991 ( 7.407 -7.955 -4.596) 11.802 19.945 ( -11.499 -16.314 9.386) 22.056 20.331 ( -11.638 -13.155 -5.900) 18.528 ======================= Grid point 469 (70/132) ======================= q-point: ( 0.35 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -0.217 10.488 0.709) 10.514 3.050 ( -0.166 10.258 -0.742) 10.286 4.280 ( 13.423 9.334 4.837) 17.050 4.465 ( 8.835 2.701 -2.393) 9.544 4.602 ( 8.697 3.018 4.595) 10.289 4.952 ( 1.006 -0.780 -8.449) 8.544 8.865 ( 5.280 2.974 6.203) 8.671 9.103 ( 3.964 16.367 -2.555) 17.033 9.444 ( -6.843 19.286 -0.615) 20.474 9.483 ( -1.383 37.031 -1.377) 37.082 12.038 ( -22.170 16.382 3.737) 27.818 12.244 ( -20.499 15.875 -4.178) 26.262 13.599 ( 13.968 0.769 0.506) 13.999 13.775 ( 28.629 11.737 -5.881) 31.495 14.112 ( 22.629 9.734 11.754) 27.294 14.526 ( 9.885 1.013 -4.949) 11.101 15.353 ( 23.349 2.828 2.317) 23.634 15.469 ( 23.818 2.713 -2.053) 24.059 17.065 ( -8.922 8.764 2.000) 12.665 17.234 ( -10.639 4.997 -3.942) 12.398 18.737 ( 1.735 -8.200 1.233) 8.472 18.961 ( -0.925 -10.823 -7.616) 13.266 19.583 ( -11.042 -14.035 12.821) 21.984 20.013 ( -9.915 -11.298 -5.770) 16.102 ======================= Grid point 470 (71/132) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( -2.527 9.524 0.703) 9.878 3.126 ( -2.458 9.385 -0.724) 9.729 4.540 ( 8.253 4.089 -0.644) 9.233 4.602 ( 5.339 -0.129 -2.198) 5.775 4.754 ( 6.390 1.404 5.302) 8.421 4.943 ( -0.467 -2.030 -2.441) 3.209 8.907 ( 1.298 -2.144 2.317) 3.413 9.031 ( -4.190 -7.092 -2.402) 8.580 9.748 ( -4.855 39.805 1.335) 40.123 9.822 ( -6.890 38.620 -1.511) 39.259 11.836 ( -19.448 17.062 4.309) 26.228 12.071 ( -17.403 16.438 -4.691) 24.394 13.709 ( 5.996 -4.889 5.602) 9.552 14.145 ( 10.882 -1.137 -13.660) 17.501 14.567 ( 16.628 3.999 7.476) 18.665 14.710 ( 9.033 -1.218 2.940) 9.577 15.790 ( 14.293 14.270 2.070) 20.303 15.889 ( 12.174 13.235 -1.793) 18.072 17.072 ( 6.375 -3.261 0.273) 7.166 17.120 ( -0.399 -7.478 -0.875) 7.539 18.632 ( -4.693 -9.140 -1.924) 10.453 18.752 ( -7.363 -10.061 -9.361) 15.590 19.341 ( -4.445 -6.596 15.532) 17.450 19.794 ( -4.123 -7.124 -5.563) 9.935 ======================= Grid point 471 (72/132) ======================= q-point: ( 0.45 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( -4.811 8.333 0.705) 9.648 3.152 ( -4.745 8.219 -0.721) 9.517 4.639 ( 1.557 -2.696 -2.034) 3.719 4.642 ( 0.811 -1.404 -3.075) 3.477 4.837 ( 0.689 -1.194 4.665) 4.864 4.910 ( 0.952 -1.648 0.904) 2.107 8.904 ( 1.220 -2.114 0.633) 2.522 8.952 ( 1.938 -3.357 -1.216) 4.062 9.917 ( -18.818 32.594 0.729) 37.644 9.963 ( -18.671 32.340 -1.043) 37.357 11.745 ( -11.968 20.729 4.695) 24.391 11.997 ( -11.157 19.325 -4.992) 22.866 13.738 ( 3.769 -6.528 6.317) 9.834 14.223 ( 3.487 -6.039 -15.598) 17.085 14.745 ( 2.242 -3.883 4.723) 6.512 14.767 ( 3.493 -6.051 7.249) 10.068 16.010 ( -8.126 14.075 1.293) 16.304 16.067 ( -7.898 13.680 -1.095) 15.834 17.068 ( 9.765 -16.914 1.720) 19.606 17.156 ( 10.491 -18.171 -1.592) 21.042 18.485 ( 0.919 -1.592 -1.231) 2.213 18.637 ( 0.832 -1.441 -11.325) 11.447 19.275 ( 1.208 -2.093 15.779) 15.963 19.725 ( 1.975 -3.420 -5.432) 6.716 ======================= Grid point 486 (73/132) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 7.033 12.181 1.125) 14.110 2.589 ( 6.379 11.049 -1.179) 12.812 2.937 ( 11.930 20.664 25.998) 35.287 3.565 ( 8.784 15.215 -2.894) 17.806 3.711 ( 9.135 15.822 5.640) 19.121 4.815 ( 1.246 2.158 -35.654) 35.741 6.896 ( 29.788 51.594 3.735) 59.692 7.061 ( 27.638 47.870 -1.791) 55.304 9.018 ( 4.319 7.480 26.566) 27.935 9.963 ( 26.943 46.666 -10.906) 54.978 10.028 ( 34.262 59.344 4.969) 68.705 10.376 ( 2.855 4.945 -9.175) 10.807 12.962 ( 7.180 12.437 3.781) 14.850 13.167 ( 6.865 11.891 -4.350) 14.403 13.440 ( 3.645 6.314 3.713) 8.182 13.620 ( 3.354 5.809 -3.372) 7.508 14.555 ( -8.176 -14.161 1.373) 16.409 14.644 ( -2.871 -4.973 -2.016) 6.086 18.078 ( 2.187 3.787 0.293) 4.383 18.232 ( -0.409 -0.708 -6.085) 6.140 18.278 ( -5.014 -8.684 5.546) 11.459 18.500 ( -3.136 -5.431 -2.982) 6.944 20.532 ( -6.315 -10.938 10.025) 16.125 20.959 ( -6.960 -12.055 -6.794) 15.490 ======================= Grid point 487 (74/132) ======================= q-point: ( 0.20 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 5.555 12.476 0.819) 13.681 2.806 ( 5.338 11.728 -0.850) 12.914 3.362 ( 13.888 18.719 18.370) 29.677 3.860 ( 9.709 11.277 -2.932) 15.167 4.013 ( 9.663 11.500 5.159) 15.882 4.860 ( 1.638 1.661 -27.163) 27.263 7.887 ( 24.479 50.955 2.626) 56.591 7.948 ( 21.357 41.486 2.324) 46.718 9.176 ( 3.533 13.372 18.158) 22.826 10.036 ( -8.355 -8.048 -14.928) 18.906 11.242 ( 42.069 46.917 1.810) 63.042 11.292 ( 40.956 45.570 0.189) 61.271 13.026 ( -18.526 24.268 3.450) 30.726 13.221 ( -18.721 23.694 -4.166) 30.483 13.735 ( 26.237 -4.196 3.097) 26.750 13.870 ( 18.000 -3.765 -1.672) 18.466 14.281 ( 1.908 -20.138 3.907) 20.602 14.546 ( 0.346 -8.463 -5.553) 10.128 17.908 ( -20.124 10.392 0.220) 22.650 18.028 ( -19.412 13.137 -2.926) 23.621 18.430 ( 13.970 -12.084 0.327) 18.474 18.548 ( 15.381 -9.660 -0.935) 18.187 20.278 ( -8.207 -14.602 9.666) 19.339 20.692 ( -8.912 -13.763 -6.598) 17.674 ======================= Grid point 488 (75/132) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( 3.316 12.760 0.673) 13.202 3.003 ( 3.339 12.286 -0.703) 12.751 3.781 ( 14.201 15.590 11.727) 24.130 4.123 ( 9.753 7.214 -2.656) 12.419 4.273 ( 9.385 7.341 5.029) 12.933 4.901 ( 1.580 0.722 -18.564) 18.645 8.563 ( 11.965 21.230 9.073) 26.004 8.739 ( 16.554 44.526 0.290) 47.505 9.458 ( 3.776 32.139 3.991) 32.605 9.798 ( -10.097 -3.536 -7.724) 13.195 12.376 ( 39.827 32.086 0.207) 51.145 12.405 ( 39.957 30.747 -0.847) 50.425 12.902 ( -21.597 25.664 3.328) 33.707 13.088 ( -22.086 24.797 -3.849) 33.429 13.870 ( -2.171 -7.707 8.420) 11.620 14.171 ( 21.163 0.155 -0.555) 21.171 14.450 ( 26.627 -11.294 -2.813) 29.059 14.552 ( 15.746 -9.244 -3.749) 18.640 17.663 ( -21.292 12.377 1.346) 24.665 17.814 ( -19.646 10.901 -3.740) 22.777 18.516 ( 10.941 -11.863 2.542) 16.337 18.722 ( 13.412 -8.892 -4.620) 16.742 19.959 ( -9.897 -17.207 10.476) 22.445 20.381 ( -10.230 -14.640 -6.425) 18.981 ======================= Grid point 489 (76/132) ======================= q-point: ( 0.30 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 0.653 12.763 0.631) 12.795 3.164 ( 0.778 12.494 -0.662) 12.536 4.154 ( 12.768 11.334 5.520) 17.943 4.338 ( 8.824 3.317 -2.162) 9.672 4.484 ( 8.492 3.891 5.464) 10.822 4.927 ( 1.091 -0.412 -10.916) 10.978 8.809 ( 4.633 3.268 8.477) 10.198 9.170 ( -0.555 3.357 -5.492) 6.461 9.814 ( -0.994 37.642 1.751) 37.696 9.922 ( 1.449 46.951 -2.219) 47.025 12.644 ( -23.784 21.191 2.427) 31.947 12.804 ( -20.331 19.103 -3.749) 28.148 13.326 ( 23.499 14.058 -1.337) 27.416 13.398 ( 29.444 20.366 -2.353) 35.878 13.881 ( 11.282 3.728 12.943) 17.570 14.389 ( 7.151 0.821 -7.273) 10.233 14.853 ( 32.094 -3.695 1.805) 32.357 14.964 ( 32.074 -3.296 -1.773) 32.292 17.414 ( -19.206 7.860 1.716) 20.823 17.554 ( -19.074 3.842 -2.936) 19.677 18.571 ( 7.281 -9.294 1.577) 11.911 18.807 ( 6.398 -9.629 -8.102) 14.117 19.611 ( -9.836 -16.095 13.040) 22.931 20.059 ( -9.808 -13.597 -6.140) 17.855 ======================= Grid point 490 (77/132) ======================= q-point: ( 0.35 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.243 ( -2.156 12.334 0.641) 12.537 3.277 ( -2.030 12.192 -0.668) 12.378 4.433 ( 9.208 5.178 -0.293) 10.568 4.492 ( 6.968 0.058 -1.744) 7.183 4.650 ( 7.342 2.232 6.405) 9.996 4.928 ( 0.074 -1.601 -4.778) 5.040 8.860 ( 1.655 -1.813 3.540) 4.308 9.032 ( -5.275 -9.026 -3.053) 10.891 10.282 ( -2.863 50.695 1.829) 50.809 10.382 ( -5.339 49.024 -1.985) 49.353 12.422 ( -24.984 21.163 2.958) 32.876 12.606 ( -22.553 19.324 -4.080) 29.979 13.568 ( 5.868 -1.768 4.781) 7.773 13.926 ( 15.563 4.189 -10.339) 19.148 14.296 ( 20.329 7.208 8.687) 23.253 14.541 ( 9.397 0.333 -0.525) 9.418 15.451 ( 34.381 5.925 2.118) 34.952 15.555 ( 34.334 4.938 -1.882) 34.738 17.147 ( -15.482 -1.886 0.980) 15.627 17.222 ( -17.520 -7.166 -1.211) 18.968 18.568 ( 1.890 -7.930 -1.034) 8.217 18.736 ( -2.362 -10.078 -10.251) 14.568 19.346 ( -5.105 -9.112 15.458) 18.656 19.796 ( -6.052 -10.178 -5.502) 13.057 ======================= Grid point 491 (78/132) ======================= q-point: ( 0.40 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( -4.899 11.395 0.659) 12.421 3.336 ( -4.819 11.299 -0.680) 12.303 4.560 ( 4.280 -2.410 -1.534) 5.145 4.583 ( 4.106 -1.583 -2.912) 5.277 4.784 ( 5.189 1.804 4.966) 7.405 4.894 ( -1.313 -2.765 -0.176) 3.066 8.859 ( 1.218 -2.535 0.516) 2.859 8.895 ( -0.826 -6.143 -0.851) 6.257 10.627 ( -15.715 46.834 0.702) 49.405 10.673 ( -16.909 45.386 -1.098) 48.446 12.242 ( -19.567 22.793 3.547) 30.249 12.451 ( -17.263 20.702 -4.462) 27.322 13.619 ( 3.474 -3.507 6.492) 8.156 14.094 ( 5.556 -3.034 -14.800) 16.097 14.596 ( 10.491 -0.763 6.755) 12.501 14.659 ( 4.702 -4.026 4.736) 7.795 16.093 ( 23.908 14.738 1.796) 28.143 16.176 ( 21.979 14.055 -1.459) 26.129 16.800 ( -11.026 -23.093 0.577) 25.597 16.830 ( -7.436 -21.465 -0.454) 22.721 18.479 ( -2.511 -4.920 -1.470) 5.716 18.620 ( -1.193 -3.687 -10.941) 11.607 19.242 ( -0.529 -3.403 14.954) 15.345 19.660 ( -0.152 -6.250 -4.838) 7.905 ======================= Grid point 507 (79/132) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( 6.716 11.632 0.630) 13.446 3.039 ( 6.517 11.287 -0.629) 13.049 3.734 ( 10.471 18.136 11.890) 24.081 4.071 ( 5.598 9.696 -2.632) 11.501 4.226 ( 5.612 9.719 5.417) 12.462 4.891 ( 0.744 1.288 -19.429) 19.486 8.565 ( 10.823 18.746 11.025) 24.292 8.824 ( 22.530 39.024 -0.714) 45.066 9.608 ( 17.400 30.137 2.610) 34.897 9.882 ( -2.228 -3.858 -7.027) 8.321 12.166 ( 25.551 44.256 0.321) 51.104 12.187 ( 24.720 42.816 -0.514) 49.443 13.487 ( 7.640 13.233 1.946) 15.404 13.622 ( 4.834 8.373 -1.626) 9.804 13.717 ( 5.997 10.388 0.696) 12.015 13.818 ( 2.022 3.503 0.697) 4.104 13.946 ( -5.094 -8.823 7.063) 12.397 14.415 ( -2.333 -4.040 -8.535) 9.727 18.103 ( 1.699 2.943 -0.357) 3.416 18.129 ( -4.559 -7.896 -1.466) 9.235 18.199 ( -3.151 -5.457 3.785) 7.351 18.448 ( 2.227 3.858 -6.594) 7.958 19.956 ( -9.886 -17.123 11.028) 22.640 20.396 ( -8.976 -15.546 -6.652) 19.144 ======================= Grid point 508 (80/132) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( 4.056 12.441 0.559) 13.098 3.251 ( 4.133 12.219 -0.556) 12.911 4.076 ( 10.196 13.415 5.429) 17.703 4.245 ( 5.973 4.984 -2.036) 8.041 4.403 ( 5.980 5.787 6.411) 10.504 4.910 ( 0.597 0.120 -12.344) 12.359 8.775 ( 3.320 3.933 9.795) 11.065 9.197 ( -1.572 -1.490 -6.655) 6.999 10.137 ( 11.504 39.625 2.666) 41.348 10.281 ( 13.424 45.075 -2.824) 47.116 12.937 ( 18.623 23.037 -2.564) 29.734 12.946 ( 20.819 23.083 -1.977) 31.147 13.457 ( -18.547 28.629 2.706) 34.218 13.592 ( -19.288 21.371 -0.415) 28.791 13.797 ( 1.253 4.790 10.163) 11.305 14.152 ( 32.085 -2.190 3.065) 32.305 14.278 ( 28.511 -5.142 -5.269) 29.446 14.414 ( 11.766 -4.380 -5.317) 13.634 17.817 ( -19.800 0.147 1.353) 19.847 17.893 ( -17.482 -5.323 -0.389) 18.279 18.314 ( 11.844 -5.625 1.554) 13.203 18.586 ( 9.017 -3.034 -10.193) 13.943 19.612 ( -9.440 -16.561 13.569) 23.399 20.081 ( -9.191 -14.863 -6.462) 18.631 ======================= Grid point 509 (81/132) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( 0.555 13.039 0.569) 13.063 3.421 ( 0.745 12.925 -0.582) 12.960 4.336 ( 7.888 5.932 -0.725) 9.896 4.377 ( 6.058 0.664 -1.420) 6.257 4.558 ( 6.522 4.206 7.862) 11.047 4.912 ( 0.120 -0.992 -6.510) 6.586 8.820 ( 1.130 -1.022 4.575) 4.822 9.033 ( -5.898 -10.154 -3.605) 12.284 10.792 ( 6.305 52.519 2.271) 52.944 10.916 ( 3.817 50.270 -2.474) 50.475 13.059 ( -20.221 18.895 -0.807) 27.687 13.160 ( -15.446 15.274 -3.983) 22.085 13.515 ( -0.627 8.427 4.920) 9.778 13.754 ( 10.559 15.422 -4.109) 19.137 14.048 ( 16.176 10.177 9.078) 21.158 14.410 ( 6.156 1.129 -3.980) 7.417 14.814 ( 39.685 -0.436 1.968) 39.736 14.918 ( 38.353 -1.594 -1.770) 38.427 17.441 ( -20.217 -6.540 0.727) 21.261 17.479 ( -20.289 -11.500 0.166) 23.322 18.426 ( 6.498 -4.229 -0.173) 7.754 18.647 ( 2.594 -5.552 -12.141) 13.600 19.338 ( -5.440 -10.368 15.820) 19.682 19.799 ( -7.151 -12.141 -5.635) 15.175 ======================= Grid point 510 (82/132) ======================= q-point: ( 0.35 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.498 ( -3.230 12.925 0.606) 13.336 3.531 ( -3.091 12.890 -0.639) 13.271 4.450 ( 4.932 -2.835 -0.962) 5.769 4.480 ( 5.406 -1.863 -2.593) 6.279 4.712 ( 5.976 3.895 5.731) 9.150 4.891 ( -0.983 -1.935 -2.038) 2.978 8.816 ( 0.765 -2.303 0.790) 2.552 8.858 ( -2.964 -7.890 -0.768) 8.463 11.339 ( -6.098 53.668 0.816) 54.019 11.395 ( -8.204 51.068 -1.356) 51.741 12.852 ( -24.174 20.879 0.894) 31.955 12.979 ( -20.525 16.869 -3.784) 26.835 13.570 ( 0.612 2.575 6.816) 7.312 13.990 ( 5.712 3.287 -11.457) 13.217 14.387 ( 13.704 1.964 7.031) 15.527 14.525 ( 6.473 -2.214 2.661) 7.340 15.535 ( 41.727 0.581 1.491) 41.757 15.608 ( 41.327 -1.774 -1.309) 41.386 16.950 ( -22.629 -17.395 0.841) 28.555 16.983 ( -21.971 -13.697 -0.342) 25.893 18.452 ( 0.903 -3.158 -1.449) 3.590 18.598 ( -0.791 -4.030 -10.796) 11.551 19.221 ( -1.001 -3.434 14.095) 14.542 19.609 ( -2.532 -8.477 -4.280) 9.828 ======================= Grid point 511 (83/132) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( -6.748 11.687 0.625) 13.510 3.569 ( -6.723 11.645 -0.666) 13.463 4.478 ( 3.073 -5.322 -0.686) 6.184 4.516 ( 2.911 -5.043 -2.459) 6.321 4.816 ( -0.197 0.341 2.477) 2.508 4.844 ( 0.751 -1.300 1.061) 1.838 8.790 ( 2.460 -4.261 0.274) 4.928 8.810 ( 1.268 -2.197 -0.511) 2.587 11.577 ( -26.807 46.431 -0.039) 53.614 11.594 ( -25.978 44.995 -0.790) 51.962 12.725 ( -14.385 24.915 1.658) 28.817 12.869 ( -11.741 20.336 -3.856) 23.796 13.589 ( -0.587 1.016 7.090) 7.186 14.050 ( 0.458 -0.793 -13.451) 13.482 14.541 ( 3.630 -6.288 4.396) 8.488 14.550 ( 2.828 -4.899 6.897) 8.919 16.116 ( 17.037 -29.509 0.487) 34.078 16.144 ( 17.912 -31.024 -0.569) 35.828 16.455 ( -3.649 6.320 2.113) 7.598 16.545 ( -4.512 7.815 -1.473) 9.143 18.432 ( 0.282 -0.489 -1.528) 1.629 18.572 ( 0.972 -1.683 -10.194) 10.377 19.200 ( 0.526 -0.911 12.721) 12.764 19.544 ( 3.005 -5.205 -3.578) 6.995 ======================= Grid point 529 (84/132) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 6.229 10.789 0.530) 12.470 3.484 ( 6.240 10.807 -0.515) 12.490 4.295 ( 4.453 7.713 -1.153) 8.981 4.322 ( 1.543 2.672 -1.256) 3.331 4.521 ( 3.792 6.569 8.592) 11.461 4.906 ( -0.296 -0.513 -7.149) 7.173 8.804 ( -0.077 -0.134 4.980) 4.982 9.033 ( -6.082 -10.535 -3.819) 12.750 11.019 ( 25.327 43.867 2.475) 50.714 11.155 ( 23.543 40.778 -2.719) 47.165 13.276 ( 5.825 10.089 -5.737) 12.986 13.298 ( 6.667 11.547 -3.693) 13.835 13.802 ( 3.854 6.676 15.286) 17.120 13.879 ( 3.511 6.081 2.464) 7.441 14.086 ( 4.949 8.572 -2.656) 10.248 14.260 ( 11.882 20.581 2.819) 23.931 14.344 ( 9.494 16.444 -2.992) 19.222 14.384 ( 2.478 4.292 -4.309) 6.567 17.606 ( -12.069 -20.905 1.241) 24.170 17.617 ( -10.450 -18.099 0.641) 20.909 18.326 ( 2.405 4.165 0.234) 4.815 18.585 ( 0.490 0.850 -13.547) 13.582 19.332 ( -6.034 -10.452 16.046) 20.078 19.800 ( -7.407 -12.829 -5.726) 15.882 ======================= Grid point 530 (85/132) ======================= q-point: ( 0.30 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.644 ( 1.890 12.096 0.559) 12.256 3.674 ( 2.073 12.140 -0.576) 12.329 4.354 ( 2.205 -2.314 -0.599) 3.252 4.383 ( 2.869 -1.282 -2.466) 3.994 4.666 ( 4.863 5.914 6.209) 9.858 4.889 ( -0.648 -1.248 -3.184) 3.481 8.790 ( -0.160 -1.650 1.069) 1.973 8.839 ( -4.422 -8.560 -0.793) 9.667 11.823 ( 12.498 49.124 0.822) 50.696 11.884 ( 10.234 45.124 -1.590) 46.297 13.358 ( -8.342 11.318 -5.295) 15.024 13.383 ( -7.346 6.774 -4.035) 10.777 13.757 ( -14.947 15.332 9.779) 23.540 14.022 ( 0.540 10.399 -0.241) 10.416 14.211 ( 6.507 5.942 2.310) 9.109 14.415 ( 3.871 -1.078 -0.502) 4.049 14.828 ( 34.561 1.600 1.373) 34.625 14.890 ( 33.679 -1.548 -1.075) 33.731 17.120 ( -17.984 -21.509 1.545) 28.079 17.178 ( -17.294 -18.527 -0.683) 25.354 18.403 ( 2.640 1.127 -1.097) 3.073 18.574 ( -0.565 -2.565 -11.303) 11.604 19.208 ( -1.158 -2.754 13.747) 14.068 19.581 ( -4.676 -9.527 -3.990) 11.338 ======================= Grid point 531 (86/132) ======================= q-point: ( 0.35 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.753 ( -3.782 12.333 0.599) 12.913 3.786 ( -3.688 12.412 -0.676) 12.965 4.359 ( 3.456 -6.050 -0.210) 6.970 4.398 ( 3.573 -6.003 -1.817) 7.218 4.786 ( 3.621 3.083 2.578) 5.410 4.855 ( -1.847 -1.532 -0.219) 2.409 8.725 ( -0.477 -5.118 0.943) 5.226 8.775 ( 0.471 -1.718 -0.949) 2.019 12.373 ( -7.811 44.596 -1.001) 45.286 12.388 ( -7.324 48.845 -1.269) 49.407 13.235 ( -19.229 17.668 -2.335) 26.217 13.251 ( -13.924 10.246 -2.278) 17.437 13.697 ( -7.171 10.588 8.256) 15.221 14.088 ( -2.206 6.830 -8.876) 11.415 14.372 ( 8.480 -3.914 5.304) 10.740 14.458 ( 3.104 -3.592 4.084) 6.263 15.379 ( 33.696 -18.119 0.180) 38.259 15.390 ( 32.740 -21.427 -0.251) 39.129 16.628 ( -14.831 -11.645 2.286) 18.994 16.732 ( -13.804 -8.834 -1.712) 16.478 18.434 ( 0.078 0.753 -1.997) 2.135 18.542 ( 0.218 -2.120 -8.445) 8.710 19.198 ( -0.062 0.784 9.917) 9.948 19.456 ( 0.036 -6.716 -2.126) 7.044 ======================= Grid point 550 (87/132) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.865 ( 5.477 9.486 0.588) 10.969 3.897 ( 5.590 9.682 -0.663) 11.199 4.283 ( -2.578 -4.466 -0.071) 5.157 4.320 ( -2.576 -4.462 -1.610) 5.398 4.769 ( 2.388 4.137 2.858) 5.567 4.864 ( -0.756 -1.310 -0.903) 1.762 8.704 ( -2.723 -4.717 1.165) 5.570 8.762 ( -0.612 -1.060 -1.057) 1.618 12.661 ( 17.610 30.501 -1.357) 35.245 12.701 ( 20.919 36.233 -2.718) 41.926 13.448 ( 0.648 1.123 0.241) 1.319 13.564 ( 5.177 8.968 -6.606) 12.283 14.031 ( 2.784 4.821 13.121) 14.253 14.109 ( 2.410 4.174 3.290) 5.835 14.335 ( 1.779 3.081 -4.303) 5.583 14.364 ( -0.682 -1.181 -0.827) 1.595 14.843 ( -1.746 -3.023 0.676) 3.556 14.859 ( 0.533 0.923 0.255) 1.095 16.701 ( -10.272 -17.792 2.381) 20.682 16.810 ( -8.993 -15.577 -1.815) 18.078 18.438 ( 1.029 1.782 -2.283) 3.073 18.528 ( -1.146 -1.984 -7.566) 7.905 19.205 ( 0.986 1.708 8.553) 8.777 19.420 ( -3.719 -6.441 -1.364) 7.561 ======================= Grid point 551 (88/132) ======================= q-point: ( 0.35 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.981 ( -5.618 9.730 0.647) 11.254 4.017 ( -5.746 9.952 -0.784) 11.519 4.216 ( 4.363 -7.558 0.075) 8.727 4.252 ( 4.525 -7.838 -1.241) 9.135 4.825 ( -0.222 0.385 1.009) 1.102 4.837 ( -0.070 0.121 0.528) 0.546 8.656 ( 1.015 -1.758 1.875) 2.763 8.751 ( 0.359 -0.623 -1.756) 1.898 13.006 ( -9.073 15.715 -4.013) 18.584 13.094 ( -7.385 12.791 -8.994) 17.292 13.509 ( -10.795 18.697 7.268) 22.780 13.616 ( -10.530 18.238 1.486) 21.111 14.002 ( -11.331 19.625 3.881) 22.991 14.229 ( 4.577 -7.928 7.449) 11.802 14.265 ( -6.025 10.436 -6.227) 13.565 14.418 ( -0.292 0.505 0.480) 0.756 14.802 ( 18.743 -32.464 1.245) 37.507 14.864 ( 16.107 -27.898 -0.873) 32.226 16.505 ( 1.191 -2.063 2.954) 3.794 16.641 ( 0.824 -1.428 -2.307) 2.835 18.460 ( -0.867 1.501 -3.204) 3.643 18.503 ( 0.980 -1.697 -5.649) 5.979 19.239 ( -1.641 2.842 5.390) 6.311 19.341 ( 2.636 -4.565 0.750) 5.325 ======================= Grid point 842 (89/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 0.000 -19.587) 19.587 0.761 ( -0.000 0.000 -19.587) 19.587 0.761 ( -0.000 0.000 19.587) 19.587 0.761 ( 0.000 0.000 19.587) 19.587 2.575 ( 0.000 0.000 -18.401) 18.401 2.575 ( 0.000 0.000 -18.401) 18.401 2.575 ( -0.000 0.000 18.401) 18.401 2.575 ( -0.000 0.000 18.401) 18.401 3.558 ( 0.000 -0.000 -81.364) 81.364 3.558 ( 0.000 0.000 81.364) 81.364 10.428 ( 0.000 0.000 -43.607) 43.607 10.428 ( 0.000 0.000 43.607) 43.607 12.288 ( 0.000 0.000 -4.729) 4.729 12.288 ( 0.000 0.000 -4.729) 4.729 12.288 ( 0.000 -0.000 4.729) 4.729 12.288 ( 0.000 0.000 4.729) 4.729 14.455 ( 0.000 0.000 -2.650) 2.650 14.455 ( 0.000 0.000 -2.650) 2.650 14.455 ( 0.000 0.000 2.650) 2.650 14.455 ( -0.000 0.000 2.650) 2.650 21.276 ( 0.000 0.000 -16.753) 16.753 21.276 ( 0.000 -0.000 16.753) 16.753 23.694 ( -0.000 0.000 -8.102) 8.102 23.694 ( -0.000 0.000 8.102) 8.102 ======================= Grid point 844 (90/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 23.388 13.503 -15.144) 30.963 1.131 ( 23.388 13.503 15.144) 30.963 1.467 ( 35.183 20.313 -12.163) 42.407 1.467 ( 35.183 20.313 12.163) 42.407 2.780 ( 18.254 10.539 -17.704) 27.527 2.780 ( 18.254 10.539 17.704) 27.527 3.102 ( 39.345 22.716 -8.731) 46.263 3.102 ( 39.345 22.716 8.731) 46.263 3.607 ( 10.126 5.846 -70.686) 71.647 3.607 ( 10.126 5.846 70.686) 71.647 10.332 ( -6.775 -3.911 -42.082) 42.803 10.332 ( -6.775 -3.911 42.082) 42.803 12.296 ( 0.626 0.361 -4.785) 4.839 12.296 ( 0.626 0.361 4.785) 4.839 12.428 ( 11.938 6.892 -4.622) 14.539 12.428 ( 11.938 6.892 4.622) 14.539 14.479 ( 2.118 1.223 -2.671) 3.621 14.479 ( 2.118 1.223 2.671) 3.621 15.173 ( 51.329 29.635 -20.912) 62.851 15.173 ( 51.329 29.635 20.912) 62.851 21.234 ( -4.054 -2.341 -16.859) 17.497 21.234 ( -4.054 -2.341 16.859) 17.497 22.922 ( -56.668 -32.717 -13.010) 66.715 22.922 ( -56.668 -32.717 13.010) 66.715 ======================= Grid point 846 (91/132) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 16.772 9.684 -9.855) 21.730 1.608 ( 16.772 9.684 9.855) 21.730 2.113 ( 22.929 13.238 -6.984) 27.382 2.113 ( 22.929 13.238 6.984) 27.382 3.418 ( 35.598 20.553 -13.789) 43.357 3.418 ( 35.598 20.553 13.789) 43.357 3.463 ( 3.158 1.823 -65.646) 65.748 3.463 ( 3.158 1.823 65.646) 65.748 4.755 ( 72.528 41.874 -3.293) 83.812 4.755 ( 72.528 41.874 3.293) 83.812 10.169 ( -6.776 -3.912 -41.634) 42.363 10.169 ( -6.776 -3.912 41.634) 42.363 12.311 ( 0.510 0.294 -4.919) 4.954 12.311 ( 0.510 0.294 4.919) 4.954 12.805 ( 19.586 11.308 -4.781) 23.115 12.805 ( 19.586 11.308 4.781) 23.115 14.553 ( 4.311 2.489 -2.733) 5.679 14.553 ( 4.311 2.489 2.733) 5.679 16.375 ( 47.296 27.306 -30.716) 62.658 16.375 ( 47.296 27.306 30.716) 62.658 20.962 ( -28.784 -16.618 -20.996) 39.313 20.962 ( -28.784 -16.618 20.996) 39.313 21.640 ( -39.009 -22.522 -21.196) 49.781 21.640 ( -39.009 -22.522 21.196) 49.781 ======================= Grid point 848 (92/132) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 11.886 6.862 -5.675) 14.851 1.930 ( 11.886 6.862 5.675) 14.851 2.597 ( 19.425 11.215 -7.976) 23.806 2.597 ( 19.425 11.215 7.976) 23.806 3.561 ( 6.184 3.571 -60.231) 60.653 3.561 ( 6.184 3.571 60.231) 60.653 4.344 ( 42.838 24.732 -9.591) 50.386 4.344 ( 42.838 24.732 9.591) 50.386 6.512 ( 76.997 44.454 -4.470) 89.021 6.512 ( 76.997 44.454 4.470) 89.021 10.031 ( -5.030 -2.904 -41.046) 41.455 10.031 ( -5.030 -2.904 41.046) 41.455 12.311 ( -0.666 -0.385 -5.053) 5.112 12.311 ( -0.666 -0.385 5.053) 5.112 13.287 ( 21.110 12.188 -4.928) 24.869 13.287 ( 21.110 12.188 4.928) 24.869 14.678 ( 6.417 3.705 -2.837) 7.934 14.678 ( 6.417 3.705 2.837) 7.934 17.256 ( 27.756 16.025 -24.628) 40.419 17.256 ( 27.756 16.025 24.628) 40.419 19.920 ( -47.018 -27.146 -19.220) 57.593 19.920 ( -47.018 -27.146 19.220) 57.593 21.237 ( -8.262 -4.770 -14.078) 17.006 21.237 ( -8.262 -4.770 14.078) 17.006 ======================= Grid point 850 (93/132) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 10.040 5.796 -3.427) 12.089 2.181 ( 10.040 5.796 3.427) 12.089 3.023 ( 17.551 10.133 -12.303) 23.708 3.023 ( 17.551 10.133 12.303) 23.708 3.758 ( 10.578 6.107 -46.578) 48.153 3.758 ( 10.578 6.107 46.578) 48.153 5.350 ( 43.364 25.036 -7.173) 50.583 5.350 ( 43.364 25.036 7.173) 50.583 8.250 ( 71.432 41.241 -4.657) 82.614 8.250 ( 71.432 41.241 4.657) 82.614 9.952 ( -0.822 -0.475 -37.243) 37.255 9.952 ( -0.822 -0.475 37.243) 37.255 12.274 ( -2.657 -1.534 -5.119) 5.968 12.274 ( -2.657 -1.534 5.119) 5.968 13.741 ( 17.342 10.013 -4.479) 20.520 13.741 ( 17.342 10.013 4.479) 20.520 14.846 ( 8.000 4.619 -2.975) 9.705 14.846 ( 8.000 4.619 2.975) 9.705 17.578 ( -2.159 -1.247 -15.784) 15.980 17.578 ( -2.159 -1.247 15.784) 15.980 19.105 ( -19.510 -11.264 -11.846) 25.453 19.105 ( -19.510 -11.264 11.846) 25.453 21.061 ( -7.805 -4.506 -12.089) 15.078 21.061 ( -7.805 -4.506 12.089) 15.078 ======================= Grid point 852 (94/132) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 8.830 5.098 -2.257) 10.443 2.399 ( 8.830 5.098 2.257) 10.443 3.416 ( 16.575 9.569 -15.238) 24.464 3.416 ( 16.575 9.569 15.238) 24.464 4.031 ( 12.555 7.248 -32.568) 35.649 4.031 ( 12.555 7.248 32.568) 35.649 6.328 ( 40.853 23.587 -5.858) 47.536 6.328 ( 40.853 23.587 5.858) 47.536 9.481 ( 19.035 10.990 -23.989) 32.536 9.481 ( 19.035 10.990 23.989) 32.536 10.299 ( 46.170 26.656 -10.511) 54.338 10.299 ( 46.170 26.656 10.511) 54.338 12.186 ( -4.916 -2.838 -5.128) 7.649 12.186 ( -4.916 -2.838 5.128) 7.649 14.058 ( 9.628 5.559 -2.069) 11.309 14.058 ( 9.628 5.559 2.069) 11.309 15.041 ( 8.631 4.983 -3.118) 10.443 15.041 ( 8.631 4.983 3.118) 10.443 17.265 ( -18.382 -10.613 -4.288) 21.655 17.265 ( -18.382 -10.613 4.288) 21.655 18.969 ( 2.299 1.327 -6.382) 6.912 18.969 ( 2.299 1.327 6.382) 6.912 20.860 ( -9.777 -5.645 -10.302) 15.284 20.860 ( -9.777 -5.645 10.302) 15.284 ======================= Grid point 854 (95/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 7.505 4.333 -1.628) 8.817 2.589 ( 7.505 4.333 1.628) 8.817 3.789 ( 15.564 8.986 -14.396) 23.026 3.789 ( 15.564 8.986 14.396) 23.026 4.319 ( 11.963 6.907 -22.039) 26.010 4.319 ( 11.963 6.907 22.039) 26.010 7.227 ( 36.607 21.135 -4.989) 42.564 7.227 ( 36.607 21.135 4.989) 42.564 9.536 ( -4.359 -2.517 -26.168) 26.648 9.536 ( -4.359 -2.517 26.168) 26.648 11.652 ( 60.032 34.659 -1.385) 69.333 11.652 ( 60.032 34.659 1.385) 69.333 12.048 ( -6.935 -4.004 -5.190) 9.542 12.048 ( -6.935 -4.004 5.190) 9.542 14.192 ( 2.682 1.549 -3.776) 4.884 14.192 ( 2.682 1.549 3.776) 4.884 15.237 ( 8.175 4.720 -3.224) 9.975 15.237 ( 8.175 4.720 3.224) 9.975 16.922 ( -9.795 -5.655 -5.666) 12.650 16.922 ( -9.795 -5.655 5.666) 12.650 19.042 ( 2.609 1.506 -4.998) 5.835 19.042 ( 2.609 1.506 4.998) 5.835 20.602 ( -12.514 -7.225 -9.026) 17.037 20.602 ( -12.514 -7.225 9.026) 17.037 ======================= Grid point 856 (96/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( 5.916 3.416 -1.302) 6.954 2.744 ( 5.916 3.416 1.302) 6.954 4.129 ( 13.524 7.808 -10.952) 19.074 4.129 ( 13.524 7.808 10.952) 19.074 4.574 ( 9.884 5.707 -14.670) 18.587 4.574 ( 9.884 5.707 14.670) 18.587 8.012 ( 30.965 17.878 -4.143) 35.994 8.012 ( 30.965 17.878 4.143) 35.994 9.390 ( -7.690 -4.440 -17.781) 19.875 9.390 ( -7.690 -4.440 17.781) 19.875 11.870 ( -8.288 -4.785 -5.479) 11.028 11.870 ( -8.288 -4.785 5.479) 11.028 12.925 ( 48.234 27.848 -1.322) 55.711 12.925 ( 48.234 27.848 1.322) 55.711 14.243 ( 3.438 1.985 -10.856) 11.559 14.243 ( 3.438 1.985 10.856) 11.559 15.412 ( 6.798 3.925 -3.270) 8.504 15.412 ( 6.798 3.925 3.270) 8.504 16.814 ( 0.058 0.033 -7.279) 7.279 16.814 ( 0.058 0.033 7.279) 7.279 19.065 ( -0.904 -0.522 -7.164) 7.239 19.065 ( -0.904 -0.522 7.164) 7.239 20.283 ( -14.898 -8.602 -8.902) 19.370 20.283 ( -14.898 -8.602 8.902) 19.370 ======================= Grid point 858 (97/132) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 4.087 2.359 -1.153) 4.858 2.860 ( 4.087 2.359 1.153) 4.858 4.405 ( 10.132 5.850 -6.656) 13.460 4.405 ( 10.132 5.850 6.656) 13.460 4.770 ( 7.031 4.059 -9.246) 12.305 4.770 ( 7.031 4.059 9.246) 12.305 8.647 ( 23.627 13.641 -3.095) 27.457 8.647 ( 23.627 13.641 3.095) 27.457 9.202 ( -7.989 -4.613 -9.704) 13.389 9.202 ( -7.989 -4.613 9.704) 13.389 11.675 ( -8.334 -4.812 -6.130) 11.410 11.675 ( -8.334 -4.812 6.130) 11.410 13.766 ( 21.924 12.658 -3.828) 25.604 13.766 ( 21.924 12.658 3.828) 25.604 14.447 ( 15.647 9.034 -11.580) 21.460 14.447 ( 15.647 9.034 11.580) 21.460 15.547 ( 4.802 2.772 -3.266) 6.435 15.547 ( 4.802 2.772 3.266) 6.435 16.918 ( 9.064 5.233 -5.750) 11.941 16.918 ( 9.064 5.233 5.750) 11.941 18.984 ( -6.592 -3.806 -6.891) 10.267 18.984 ( -6.592 -3.806 6.891) 10.267 19.938 ( -13.893 -8.021 -10.168) 18.993 19.938 ( -13.893 -8.021 10.168) 18.993 ======================= Grid point 860 (98/132) ======================= q-point: ( 0.45 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 2.087 1.205 -1.096) 2.647 2.932 ( 2.087 1.205 1.096) 2.647 4.587 ( 5.465 3.155 -2.950) 6.966 4.587 ( 5.465 3.155 2.950) 6.966 4.895 ( 3.686 2.128 -4.838) 6.444 4.895 ( 3.686 2.128 4.838) 6.444 9.045 ( -5.103 -2.946 -4.065) 7.159 9.045 ( -5.103 -2.946 4.065) 7.159 9.084 ( 13.515 7.803 -1.928) 15.724 9.084 ( 13.515 7.803 1.928) 15.724 11.504 ( -5.819 -3.360 -7.044) 9.735 11.504 ( -5.819 -3.360 7.044) 9.735 14.038 ( 5.602 3.234 -10.370) 12.222 14.038 ( 5.602 3.234 10.370) 12.222 14.824 ( 12.587 7.267 -5.810) 15.652 14.824 ( 12.587 7.267 5.810) 15.652 15.632 ( 2.469 1.425 -3.242) 4.317 15.632 ( 2.469 1.425 3.242) 4.317 17.224 ( 15.892 9.175 -1.502) 18.412 17.224 ( 15.892 9.175 1.502) 18.412 18.745 ( -13.296 -7.676 -3.007) 15.645 18.745 ( -13.296 -7.676 3.007) 15.645 19.690 ( -6.913 -3.991 -11.501) 14.000 19.690 ( -6.913 -3.991 11.501) 14.000 ======================= Grid point 862 (99/132) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 0.000 0.000 -1.083) 1.083 2.956 ( 0.000 0.000 1.083) 1.083 4.652 ( 0.000 0.000 -0.960) 0.960 4.652 ( 0.000 0.000 0.960) 0.960 4.938 ( 0.000 0.000 -1.989) 1.989 4.938 ( 0.000 0.000 1.989) 1.989 8.984 ( 0.000 0.000 -2.002) 2.002 8.984 ( 0.000 0.000 2.002) 2.002 9.245 ( 0.000 0.000 -1.324) 1.324 9.245 ( 0.000 0.000 1.324) 1.324 11.432 ( 0.000 0.000 -7.555) 7.555 11.432 ( 0.000 0.000 7.555) 7.555 14.100 ( 0.000 0.000 -11.619) 11.619 14.100 ( 0.000 0.000 11.619) 11.619 14.968 ( 0.000 0.000 -4.588) 4.588 14.968 ( 0.000 0.000 4.588) 4.588 15.660 ( 0.000 0.000 -3.230) 3.230 15.660 ( 0.000 0.000 3.230) 3.230 17.473 ( 0.000 0.000 -3.137) 3.137 17.473 ( 0.000 0.000 3.137) 3.137 18.528 ( 0.000 0.000 -2.826) 2.826 18.528 ( -0.000 -0.000 2.826) 2.826 19.614 ( 0.000 0.000 -11.792) 11.792 19.614 ( 0.000 0.000 11.792) 11.792 ======================= Grid point 886 (100/132) ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 11.176 19.357 -11.095) 24.954 1.506 ( 11.176 19.357 11.095) 24.954 1.961 ( 14.219 24.628 -7.683) 29.458 1.961 ( 14.219 24.628 7.683) 29.458 3.219 ( 18.678 32.352 -15.819) 40.568 3.219 ( 18.678 32.352 15.819) 40.568 3.443 ( 3.058 5.297 -61.127) 61.432 3.443 ( 3.058 5.297 61.127) 61.432 4.310 ( 38.129 66.042 -1.128) 76.267 4.310 ( 38.129 66.042 1.128) 76.267 10.211 ( -4.151 -7.189 -41.636) 42.456 10.211 ( -4.151 -7.189 41.636) 42.456 12.359 ( 2.474 4.285 -5.368) 7.301 12.359 ( 2.474 4.285 5.368) 7.301 12.636 ( 8.340 14.445 -4.253) 17.213 12.636 ( 8.340 14.445 4.253) 17.213 14.529 ( 2.138 3.704 -2.696) 5.055 14.529 ( 2.138 3.704 2.696) 5.055 16.073 ( 29.728 51.490 -30.340) 66.749 16.073 ( 29.728 51.490 30.340) 66.749 21.097 ( -9.000 -15.589 -18.674) 25.937 21.097 ( -9.000 -15.589 18.674) 25.937 21.930 ( -30.854 -53.441 -23.132) 65.901 21.930 ( -30.854 -53.441 23.132) 65.901 ======================= Grid point 888 (101/132) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 9.486 12.497 -6.609) 17.025 1.842 ( 9.486 12.497 6.609) 17.025 2.427 ( 15.561 17.142 -6.968) 24.178 2.427 ( 15.561 17.142 6.968) 24.178 3.511 ( 3.787 3.738 -63.211) 63.435 3.511 ( 3.787 3.738 63.211) 63.435 4.047 ( 30.322 40.434 -11.104) 51.746 4.047 ( 30.322 40.434 11.104) 51.746 5.851 ( 58.697 64.345 -4.417) 87.207 5.851 ( 58.697 64.345 4.417) 87.207 10.071 ( -4.298 -5.467 -41.411) 41.991 10.071 ( -4.298 -5.467 41.411) 41.991 12.421 ( -3.644 9.687 -5.393) 11.671 12.421 ( -3.644 9.687 5.393) 11.671 13.006 ( 19.746 8.816 -4.644) 22.118 13.006 ( 19.746 8.816 4.644) 22.118 14.624 ( 4.096 4.309 -2.732) 6.543 14.624 ( 4.096 4.309 2.732) 6.543 17.017 ( 26.989 33.356 -27.298) 50.855 17.017 ( 26.989 33.356 27.298) 50.855 20.316 ( -37.870 -44.152 -22.274) 62.287 20.316 ( -37.870 -44.152 22.274) 62.287 21.312 ( -8.440 -10.071 -15.326) 20.187 21.312 ( -8.440 -10.071 15.326) 20.187 ======================= Grid point 890 (102/132) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 8.131 10.172 -3.926) 13.601 2.105 ( 8.131 10.172 3.926) 13.601 2.849 ( 15.518 13.562 -10.374) 23.073 2.849 ( 15.518 13.562 10.374) 23.073 3.662 ( 7.745 6.672 -52.378) 53.366 3.662 ( 7.745 6.672 52.378) 53.366 5.028 ( 33.552 42.197 -7.879) 54.484 5.028 ( 33.552 42.197 7.879) 54.484 7.536 ( 64.201 55.970 -4.267) 85.280 7.536 ( 64.201 55.970 4.267) 85.280 9.963 ( -2.519 -3.583 -39.518) 39.760 9.963 ( -2.519 -3.583 39.518) 39.760 12.425 ( -7.954 11.252 -5.300) 14.764 12.425 ( -7.954 11.252 5.300) 14.764 13.454 ( 22.984 4.632 -4.925) 23.958 13.454 ( 22.984 4.632 4.925) 23.958 14.748 ( 5.962 2.379 -2.688) 6.959 14.748 ( 5.962 2.379 2.688) 6.959 17.607 ( 8.898 17.881 -18.859) 27.469 17.607 ( 8.898 17.881 18.859) 27.469 19.313 ( -27.864 -31.220 -12.735) 43.741 19.313 ( -27.864 -31.220 12.735) 43.741 21.125 ( -6.062 -6.520 -13.023) 15.775 21.125 ( -6.062 -6.520 13.023) 15.775 ======================= Grid point 892 (103/132) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 7.139 9.341 -2.527) 12.025 2.335 ( 7.139 9.341 2.527) 12.025 3.242 ( 15.366 11.529 -14.229) 23.906 3.242 ( 15.366 11.529 14.229) 23.906 3.904 ( 10.885 8.351 -38.288) 40.672 3.904 ( 10.885 8.351 38.288) 40.672 6.024 ( 32.401 41.266 -6.194) 52.830 6.024 ( 32.401 41.266 6.194) 52.830 9.094 ( 50.760 39.531 -9.195) 64.991 9.094 ( 50.760 39.531 9.195) 64.991 9.979 ( 11.616 5.716 -28.795) 31.571 9.979 ( 11.616 5.716 28.795) 31.571 12.370 ( -11.103 10.713 -5.231) 16.291 12.370 ( -11.103 10.713 5.231) 16.291 13.860 ( 18.640 2.488 -4.001) 19.226 13.860 ( 18.640 2.488 4.001) 19.226 14.869 ( 8.698 -3.612 -2.257) 9.685 14.869 ( 8.698 -3.612 2.257) 9.685 17.590 ( -20.556 3.359 -9.037) 22.705 17.590 ( -20.556 3.359 9.037) 22.705 18.889 ( 1.674 -10.094 -8.706) 13.435 18.889 ( 1.674 -10.094 8.706) 13.435 20.940 ( -7.387 -7.595 -11.302) 15.492 20.940 ( -7.387 -7.595 11.302) 15.492 ======================= Grid point 894 (104/132) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 5.934 8.769 -1.771) 10.735 2.539 ( 5.934 8.769 1.771) 10.735 3.616 ( 15.197 10.252 -14.877) 23.609 3.616 ( 15.197 10.252 14.877) 23.609 4.186 ( 11.661 8.023 -26.466) 30.014 4.186 ( 11.661 8.023 26.466) 30.014 6.962 ( 29.100 38.899 -5.132) 48.850 6.962 ( 29.100 38.899 5.132) 48.850 9.571 ( -1.031 0.301 -28.372) 28.392 9.571 ( -1.031 0.301 28.372) 28.392 10.968 ( 58.898 37.009 -2.061) 69.591 10.968 ( 58.898 37.009 2.061) 69.591 12.256 ( -13.524 9.492 -5.182) 17.316 12.256 ( -13.524 9.492 5.182) 17.316 14.116 ( 8.423 0.873 -0.454) 8.481 14.116 ( 8.423 0.873 0.454) 8.481 14.994 ( 14.076 -9.484 -1.889) 17.078 14.994 ( 14.076 -9.484 1.889) 17.078 17.223 ( -22.158 6.129 -3.320) 23.229 17.223 ( -22.158 6.129 3.320) 23.229 18.942 ( 7.717 -3.960 -4.491) 9.767 18.942 ( 7.717 -3.960 4.491) 9.767 20.709 ( -9.583 -9.456 -9.838) 16.674 20.709 ( -9.583 -9.456 9.838) 16.674 ======================= Grid point 896 (105/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 4.399 8.111 -1.365) 9.327 2.714 ( 4.399 8.111 1.365) 9.327 3.969 ( 14.191 8.765 -12.347) 20.753 3.969 ( 14.191 8.765 12.347) 20.753 4.455 ( 10.609 6.507 -18.000) 21.884 4.455 ( 10.609 6.507 18.000) 21.884 7.802 ( 24.423 35.481 -4.184) 43.277 7.802 ( 24.423 35.481 4.184) 43.277 9.471 ( -6.521 -3.669 -21.324) 22.599 9.471 ( -6.521 -3.669 21.324) 22.599 12.090 ( -14.158 8.074 -5.160) 17.095 12.090 ( -14.158 8.074 5.160) 17.095 12.326 ( 53.407 31.792 -1.470) 62.171 12.326 ( 53.407 31.792 1.470) 62.171 14.195 ( 2.774 -0.996 -7.872) 8.406 14.195 ( 2.774 -0.996 7.872) 8.406 15.180 ( 17.104 -8.040 -2.577) 19.075 15.180 ( 17.104 -8.040 2.577) 19.075 16.997 ( -13.924 10.914 -6.118) 18.720 16.997 ( -13.924 10.914 6.118) 18.720 19.010 ( 4.450 -4.558 -6.104) 8.823 19.010 ( 4.450 -4.558 6.104) 8.823 20.417 ( -12.051 -11.255 -9.167) 18.866 20.417 ( -12.051 -11.255 9.167) 18.866 ======================= Grid point 898 (106/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 2.577 7.285 -1.167) 7.815 2.852 ( 2.577 7.285 1.167) 7.815 4.275 ( 11.862 6.631 -8.299) 15.923 4.275 ( 11.862 6.631 8.299) 15.923 4.677 ( 8.485 4.520 -11.868) 15.273 4.677 ( 8.485 4.520 11.868) 15.273 8.509 ( 18.386 30.705 -2.947) 35.910 8.509 ( 18.386 30.705 2.947) 35.910 9.300 ( -8.229 -3.833 -12.453) 15.411 9.300 ( -8.229 -3.833 12.453) 15.411 11.898 ( -15.791 7.236 -5.651) 18.266 11.898 ( -15.791 7.236 5.651) 18.266 13.403 ( 37.110 18.898 -1.362) 41.667 13.403 ( 37.110 18.898 1.362) 41.667 14.282 ( 9.510 2.382 -13.027) 16.304 14.282 ( 9.510 2.382 13.027) 16.304 15.407 ( 14.257 -1.693 -3.126) 14.693 15.407 ( 14.257 -1.693 3.126) 14.693 16.943 ( -4.564 10.216 -6.356) 12.868 16.943 ( -4.564 10.216 6.356) 12.868 18.993 ( -0.382 -6.469 -7.263) 9.733 18.993 ( -0.382 -6.469 7.263) 9.733 20.077 ( -13.134 -11.567 -9.752) 20.035 20.077 ( -13.134 -11.567 9.752) 20.035 ======================= Grid point 900 (107/132) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 0.558 6.291 -1.088) 6.409 2.948 ( 0.558 6.291 1.088) 6.409 4.503 ( 8.141 3.834 -4.280) 9.964 4.503 ( 8.141 3.834 4.280) 9.964 4.835 ( 5.675 2.382 -7.032) 9.345 4.835 ( 5.675 2.382 7.032) 9.345 9.002 ( 6.945 11.164 -2.042) 13.306 9.002 ( 6.945 11.164 2.042) 13.306 9.170 ( -3.912 11.762 -2.029) 12.560 9.170 ( -3.912 11.762 2.029) 12.560 11.703 ( -14.532 7.394 -6.426) 17.526 11.703 ( -14.532 7.394 6.426) 17.526 13.906 ( 12.336 1.962 -8.251) 14.970 13.906 ( 12.336 1.962 8.251) 14.970 14.613 ( 18.487 6.680 -7.721) 21.119 14.613 ( 18.487 6.680 7.721) 21.119 15.626 ( 7.151 6.992 -3.177) 10.494 15.626 ( 7.151 6.992 3.177) 10.494 17.059 ( 8.654 6.396 -3.854) 11.430 17.059 ( 8.654 6.396 3.854) 11.430 18.845 ( -7.771 -9.723 -5.064) 13.438 18.845 ( -7.771 -9.723 5.064) 13.438 19.771 ( -9.259 -8.234 -11.078) 16.621 19.771 ( -9.259 -8.234 11.078) 16.621 ======================= Grid point 902 (108/132) ======================= q-point: ( 0.45 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( -1.562 5.159 -1.064) 5.494 2.997 ( -1.562 5.159 1.064) 5.494 4.626 ( 3.262 0.629 -1.392) 3.602 4.626 ( 3.262 0.629 1.392) 3.602 4.919 ( 2.326 0.197 -2.959) 3.769 4.919 ( 2.326 0.197 2.959) 3.769 8.981 ( -1.297 -2.977 -2.352) 4.010 8.981 ( -1.297 -2.977 2.352) 4.010 9.387 ( -3.586 21.774 -1.494) 22.117 9.387 ( -3.586 21.774 1.494) 22.117 11.568 ( -9.948 9.516 -7.235) 15.552 11.568 ( -9.948 9.516 7.235) 15.552 14.034 ( 5.092 -3.317 -11.650) 13.140 14.034 ( 5.092 -3.317 11.650) 13.140 14.885 ( 8.137 -0.729 -3.617) 8.935 14.885 ( 8.137 -0.729 3.617) 8.935 15.763 ( -2.612 11.569 -2.424) 12.105 15.763 ( -2.612 11.569 2.424) 12.105 17.319 ( 14.097 -1.824 -1.682) 14.313 17.319 ( 14.097 -1.824 1.682) 14.313 18.579 ( -8.630 -7.317 -2.093) 11.506 18.579 ( -8.630 -7.317 2.093) 11.506 19.616 ( -2.156 -3.372 -11.615) 12.285 19.616 ( -2.156 -3.372 11.615) 12.285 ======================= Grid point 928 (109/132) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 6.961 12.057 -3.942) 14.470 2.089 ( 6.961 12.057 3.942) 14.470 2.778 ( 10.208 17.681 -9.620) 22.569 2.778 ( 10.208 17.681 9.620) 22.569 3.627 ( 4.637 8.031 -54.328) 55.114 3.627 ( 4.637 8.031 54.328) 55.114 4.964 ( 28.477 49.323 -8.156) 57.534 4.964 ( 28.477 49.323 8.156) 57.534 7.241 ( 41.963 72.682 -4.170) 84.030 7.241 ( 41.963 72.682 4.170) 84.030 9.966 ( -2.675 -4.633 -40.040) 40.396 9.966 ( -2.675 -4.633 40.040) 40.396 12.630 ( 5.223 9.047 -5.759) 11.929 12.630 ( 5.223 9.047 5.759) 11.929 13.195 ( 6.623 11.471 -4.713) 14.059 13.195 ( 6.623 11.471 4.713) 14.059 14.707 ( 1.965 3.404 -2.513) 4.665 14.707 ( 1.965 3.404 2.513) 4.665 17.620 ( 14.579 25.252 -19.330) 34.984 17.620 ( 14.579 25.252 19.330) 34.984 19.405 ( -24.841 -43.026 -12.658) 51.269 19.405 ( -24.841 -43.026 12.658) 51.269 21.144 ( -4.574 -7.922 -13.489) 16.298 21.144 ( -4.574 -7.922 13.489) 16.298 ======================= Grid point 930 (110/132) ======================= q-point: ( 0.15 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 6.582 11.515 -2.484) 13.494 2.325 ( 6.582 11.515 2.484) 13.494 3.131 ( 11.875 14.426 -13.187) 22.869 3.131 ( 11.875 14.426 13.187) 22.869 3.830 ( 7.972 9.912 -41.772) 43.666 3.830 ( 7.972 9.912 41.772) 43.666 5.971 ( 28.933 50.305 -6.288) 58.371 5.971 ( 28.933 50.305 6.288) 58.371 8.697 ( 47.273 58.148 -5.413) 75.135 8.697 ( 47.273 58.148 5.413) 75.135 9.907 ( 0.968 -1.022 -34.858) 34.886 9.907 ( 0.968 -1.022 34.858) 34.886 12.727 ( -9.498 17.781 -5.588) 20.919 12.727 ( -9.498 17.781 5.588) 20.919 13.496 ( 20.549 0.399 -4.972) 21.146 13.496 ( 20.549 0.399 4.972) 21.146 14.739 ( 1.498 -3.871 -1.368) 4.370 14.739 ( 1.498 -3.871 1.368) 4.370 17.938 ( -5.539 14.429 -11.086) 19.020 17.938 ( -5.539 14.429 11.086) 19.020 18.740 ( -6.819 -24.600 -6.115) 26.250 18.740 ( -6.819 -24.600 6.115) 26.250 20.972 ( -5.916 -8.878 -12.142) 16.164 20.972 ( -5.916 -8.878 12.142) 16.164 ======================= Grid point 932 (111/132) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 5.536 11.459 -1.720) 12.842 2.546 ( 5.536 11.459 1.720) 12.842 3.480 ( 12.999 12.221 -14.384) 22.918 3.480 ( 12.999 12.221 14.384) 22.918 4.086 ( 9.763 9.597 -30.158) 33.120 4.086 ( 9.763 9.597 30.158) 33.120 6.949 ( 25.604 49.537 -4.915) 55.979 6.949 ( 25.604 49.537 4.915) 55.979 9.584 ( 3.935 7.742 -27.368) 28.712 9.584 ( 3.935 7.742 27.368) 28.712 10.406 ( 47.148 38.209 -5.393) 60.926 10.406 ( 47.148 38.209 5.393) 60.926 12.679 ( -16.941 19.423 -5.366) 26.326 12.679 ( -16.941 19.423 5.366) 26.326 13.865 ( 20.790 -1.519 -3.700) 21.172 13.865 ( 20.790 -1.519 3.700) 21.172 14.693 ( 4.510 -13.062 -1.343) 13.884 14.693 ( 4.510 -13.062 1.343) 13.884 17.725 ( -24.336 9.696 -3.357) 26.411 17.725 ( -24.336 9.696 3.357) 26.411 18.694 ( 12.735 -9.719 -5.126) 16.820 18.694 ( 12.735 -9.719 5.126) 16.820 20.755 ( -7.747 -10.936 -10.934) 17.297 20.755 ( -7.747 -10.936 10.934) 17.297 ======================= Grid point 934 (112/132) ======================= q-point: ( 0.25 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 3.964 11.350 -1.310) 12.093 2.743 ( 3.964 11.350 1.310) 12.093 3.822 ( 13.254 10.155 -12.504) 20.860 3.822 ( 13.254 10.155 12.504) 20.860 4.346 ( 9.852 7.783 -21.359) 24.776 4.346 ( 9.852 7.783 21.359) 24.776 7.836 ( 20.749 46.623 -3.425) 51.146 7.836 ( 20.749 46.623 3.425) 51.146 9.550 ( -5.580 -1.288 -23.028) 23.729 9.550 ( -5.580 -1.288 23.028) 23.729 11.711 ( 53.063 36.161 -1.306) 64.226 11.711 ( 53.063 36.161 1.306) 64.226 12.546 ( -19.910 18.859 -5.231) 27.918 12.546 ( -19.910 18.859 5.231) 27.918 14.108 ( 7.389 -1.461 -3.843) 8.455 14.108 ( 7.389 -1.461 3.843) 8.455 14.729 ( 18.413 -14.811 -1.795) 23.699 14.729 ( 18.413 -14.811 1.795) 23.699 17.445 ( -21.126 14.065 -4.311) 25.744 17.445 ( -21.126 14.065 4.311) 25.744 18.815 ( 10.440 -8.583 -4.797) 14.341 18.815 ( 10.440 -8.583 4.797) 14.341 20.482 ( -9.791 -13.061 -10.191) 19.244 20.482 ( -9.791 -13.061 10.191) 19.244 ======================= Grid point 936 (113/132) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 2.008 11.006 -1.107) 11.243 2.908 ( 2.008 11.006 1.107) 11.243 4.135 ( 12.199 7.621 -8.853) 16.890 4.135 ( 12.199 7.621 8.853) 16.890 4.575 ( 8.729 5.407 -14.814) 18.025 4.575 ( 8.729 5.407 14.814) 18.025 8.584 ( 14.904 38.924 -1.019) 41.693 8.584 ( 14.904 38.924 1.019) 41.693 9.425 ( -7.806 1.801 -12.665) 14.986 9.425 ( -7.806 1.801 12.665) 14.986 12.344 ( -20.228 16.479 -5.032) 26.572 12.344 ( -20.228 16.479 5.032) 26.572 12.908 ( 43.352 25.697 -1.227) 50.411 12.908 ( 43.352 25.697 1.227) 50.411 14.164 ( 4.766 -1.494 -12.307) 13.281 14.164 ( 4.766 -1.494 12.307) 13.281 15.013 ( 24.801 -7.191 -2.814) 25.975 15.013 ( 24.801 -7.191 2.814) 25.975 17.260 ( -16.475 13.403 -5.394) 21.912 17.260 ( -16.475 13.403 5.394) 21.912 18.868 ( 5.761 -9.379 -6.624) 12.846 18.868 ( 5.761 -9.379 6.624) 12.846 20.160 ( -11.260 -13.989 -10.281) 20.692 20.160 ( -11.260 -13.989 10.281) 20.692 ======================= Grid point 938 (114/132) ======================= q-point: ( 0.35 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( -0.187 10.375 -1.028) 10.427 3.031 ( -0.187 10.375 1.028) 10.427 4.388 ( 9.713 4.537 -4.910) 11.792 4.388 ( 9.713 4.537 4.910) 11.792 4.752 ( 6.761 2.981 -9.587) 12.104 4.752 ( 6.761 2.981 9.587) 12.104 9.007 ( 2.839 5.542 -6.571) 9.053 9.007 ( 2.839 5.542 6.571) 9.053 9.451 ( -2.990 31.776 -1.322) 31.943 9.451 ( -2.990 31.776 1.322) 31.943 12.138 ( -21.260 15.999 -5.582) 27.187 12.138 ( -21.260 15.999 5.582) 27.187 13.656 ( 21.157 6.494 -4.912) 22.670 13.656 ( 21.157 6.494 4.912) 22.670 14.360 ( 16.628 5.373 -10.988) 20.642 14.360 ( 16.628 5.373 10.988) 20.642 15.413 ( 23.582 2.774 -3.150) 23.953 15.413 ( 23.582 2.774 3.150) 23.953 17.136 ( -9.584 7.404 -4.730) 13.002 17.136 ( -9.584 7.404 4.730) 13.002 18.814 ( -0.644 -10.996 -6.053) 12.569 18.814 ( -0.644 -10.996 6.053) 12.569 19.838 ( -9.820 -11.758 -11.031) 18.878 19.838 ( -9.820 -11.758 11.031) 18.878 ======================= Grid point 940 (115/132) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( -2.490 9.456 -1.009) 9.830 3.107 ( -2.490 9.456 1.009) 9.830 4.554 ( 5.915 1.150 -1.875) 6.311 4.554 ( 5.915 1.150 1.875) 6.311 4.866 ( 4.089 0.681 -4.980) 6.480 4.866 ( 4.089 0.681 4.980) 6.480 8.968 ( -1.736 -4.766 -3.353) 6.080 8.968 ( -1.736 -4.766 3.353) 6.081 9.784 ( -5.931 39.143 -2.003) 39.641 9.784 ( -5.931 39.143 2.003) 39.641 11.951 ( -18.322 16.642 -6.349) 25.553 11.951 ( -18.322 16.642 6.349) 25.553 13.883 ( 7.847 -3.252 -11.121) 13.994 13.883 ( 7.847 -3.252 11.121) 13.994 14.698 ( 13.564 1.838 -4.234) 14.328 14.698 ( 13.564 1.838 4.234) 14.328 15.841 ( 13.231 13.781 -2.668) 19.290 15.841 ( 13.231 13.781 2.668) 19.290 17.091 ( 3.239 -4.969 -1.528) 6.125 17.091 ( 3.239 -4.969 1.528) 6.125 18.631 ( -6.584 -10.295 -2.615) 12.498 18.631 ( -6.584 -10.295 2.615) 12.498 19.621 ( -4.127 -6.662 -11.281) 13.736 19.621 ( -4.127 -6.662 11.281) 13.736 ======================= Grid point 942 (116/132) ======================= q-point: ( 0.45 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( -4.778 8.276 -1.008) 9.609 3.133 ( -4.778 8.276 1.008) 9.609 4.612 ( 1.175 -2.036 -0.162) 2.356 4.612 ( 1.175 -2.036 0.162) 2.356 4.905 ( 0.833 -1.443 -1.753) 2.419 4.905 ( 0.833 -1.443 1.753) 2.419 8.924 ( 1.555 -2.694 -1.298) 3.370 8.924 ( 1.555 -2.694 1.298) 3.370 9.938 ( -18.730 32.442 -1.228) 37.480 9.938 ( -18.730 32.442 1.228) 37.480 11.869 ( -11.493 19.907 -6.827) 23.979 11.869 ( -11.493 19.907 6.827) 23.979 13.931 ( 3.583 -6.206 -12.277) 14.216 13.931 ( 3.583 -6.206 12.277) 14.216 14.824 ( 2.858 -4.950 -1.491) 5.908 14.824 ( 2.858 -4.950 1.491) 5.908 16.040 ( -8.058 13.957 -1.469) 16.183 16.040 ( -8.058 13.957 1.469) 16.183 17.113 ( 10.136 -17.555 -2.394) 20.412 17.113 ( 10.136 -17.555 2.394) 20.412 18.492 ( 0.903 -1.565 -2.960) 3.467 18.492 ( 0.903 -1.565 2.960) 3.467 19.555 ( 1.598 -2.768 -11.157) 11.605 19.555 ( 1.598 -2.768 11.157) 11.605 ======================= Grid point 972 (117/132) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 6.713 11.628 -1.627) 13.525 2.558 ( 6.713 11.628 1.627) 13.525 3.426 ( 8.660 14.999 -14.014) 22.279 3.426 ( 8.660 14.999 14.014) 22.279 4.048 ( 6.658 11.532 -31.645) 34.332 4.048 ( 6.658 11.532 31.645) 34.332 6.989 ( 28.991 50.214 -4.718) 58.174 6.989 ( 28.991 50.214 4.718) 58.174 9.590 ( 8.700 15.068 -25.274) 30.684 9.590 ( 8.700 15.068 25.274) 30.684 10.173 ( 24.837 43.018 -9.054) 50.492 10.173 ( 24.837 43.018 9.054) 50.492 13.061 ( 6.974 12.080 -5.504) 14.995 13.061 ( 6.974 12.080 5.504) 14.995 13.531 ( 3.550 6.149 -4.806) 8.573 13.531 ( 3.550 6.149 4.806) 8.573 14.595 ( -5.607 -9.712 -2.439) 11.477 14.595 ( -5.607 -9.712 2.439) 11.477 18.120 ( -0.422 -0.731 -3.997) 4.085 18.120 ( -0.422 -0.731 3.997) 4.085 18.404 ( -2.734 -4.736 -5.999) 8.117 18.404 ( -2.734 -4.736 5.999) 8.117 20.766 ( -6.738 -11.670 -11.434) 17.672 20.766 ( -6.738 -11.670 11.434) 17.672 ======================= Grid point 974 (118/132) ======================= q-point: ( 0.20 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 5.443 12.115 -1.181) 13.334 2.784 ( 5.443 12.115 1.181) 13.334 3.728 ( 10.147 12.351 -12.116) 20.057 3.728 ( 10.147 12.351 12.116) 20.057 4.280 ( 7.560 9.541 -23.634) 26.585 4.280 ( 7.560 9.541 23.634) 26.585 7.945 ( 23.406 48.055 -2.242) 53.499 7.945 ( 23.406 48.055 2.242) 53.499 9.629 ( -3.075 0.399 -23.190) 23.397 9.629 ( -3.075 0.399 23.190) 23.397 11.280 ( 40.918 45.611 -1.459) 61.292 11.280 ( 40.918 45.611 1.459) 61.292 13.119 ( -18.500 23.732 -5.244) 30.544 13.119 ( -18.500 23.732 5.244) 30.544 13.811 ( 23.481 -3.712 -3.814) 24.076 13.811 ( 23.481 -3.712 3.814) 24.076 14.404 ( -0.220 -14.238 -7.376) 16.037 14.404 ( -0.220 -14.238 7.376) 16.037 17.947 ( -19.493 11.513 -3.646) 22.931 17.947 ( -19.493 11.513 3.646) 22.931 18.488 ( 14.356 -10.827 -4.067) 18.435 18.488 ( 14.356 -10.827 4.067) 18.435 20.504 ( -8.582 -13.960 -11.068) 19.775 20.504 ( -8.582 -13.960 11.068) 19.775 ======================= Grid point 976 (119/132) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 3.320 12.534 -0.979) 13.003 2.985 ( 3.320 12.534 0.979) 13.003 4.017 ( 10.532 9.154 -8.553) 16.367 4.017 ( 10.532 9.154 8.553) 16.367 4.493 ( 7.444 6.844 -17.426) 20.147 4.493 ( 7.444 6.844 17.426) 20.147 8.711 ( 14.227 34.554 -3.997) 37.582 8.711 ( 14.227 34.554 3.997) 37.582 9.604 ( -3.786 11.819 -9.732) 15.771 9.604 ( -3.786 11.819 9.732) 15.771 12.386 ( 39.085 30.583 -0.794) 49.635 12.386 ( 39.085 30.583 0.794) 49.635 12.992 ( -21.587 25.184 -5.034) 33.550 12.992 ( -21.587 25.184 5.034) 33.550 14.069 ( 6.138 -1.993 -9.168) 11.212 14.069 ( 6.138 -1.993 9.168) 11.212 14.461 ( 25.147 -11.234 -3.876) 27.813 14.461 ( 25.147 -11.234 3.876) 27.813 17.722 ( -20.414 12.222 -4.300) 24.179 17.722 ( -20.414 12.222 4.300) 24.179 18.608 ( 11.813 -11.607 -5.809) 17.550 18.608 ( 11.813 -11.607 5.809) 17.550 20.195 ( -9.864 -15.254 -11.182) 21.331 20.195 ( -9.864 -15.254 11.182) 21.331 ======================= Grid point 978 (120/132) ======================= q-point: ( 0.30 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 0.711 12.635 -0.919) 12.689 3.147 ( 0.711 12.635 0.919) 12.689 4.267 ( 9.579 5.426 -4.717) 11.977 4.267 ( 9.579 5.426 4.717) 11.977 4.670 ( 6.504 4.118 -12.210) 14.434 4.670 ( 6.504 4.118 12.210) 14.434 9.009 ( 0.936 1.419 -9.739) 9.886 9.009 ( 0.936 1.419 9.739) 9.886 9.865 ( 0.696 43.532 -2.961) 43.638 9.865 ( 0.696 43.532 2.961) 43.638 12.715 ( -21.651 19.576 -4.337) 29.510 12.715 ( -21.651 19.576 4.337) 29.510 13.340 ( 25.472 17.422 -2.402) 30.954 13.340 ( 25.472 17.422 2.402) 30.954 14.169 ( 9.770 2.623 -13.533) 16.896 14.169 ( 9.770 2.623 13.533) 16.896 14.909 ( 32.382 -3.337 -3.251) 32.716 14.909 ( 32.382 -3.337 3.251) 32.716 17.475 ( -19.128 6.639 -4.029) 20.645 17.475 ( -19.128 6.639 4.029) 20.645 18.652 ( 6.155 -11.273 -6.245) 14.282 18.652 ( 6.155 -11.273 6.245) 14.282 19.875 ( -9.337 -13.893 -11.547) 20.335 19.875 ( -9.337 -13.893 11.547) 20.335 ======================= Grid point 980 (121/132) ======================= q-point: ( 0.35 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( -2.092 12.264 -0.926) 12.476 3.260 ( -2.092 12.264 0.926) 12.476 4.450 ( 7.308 1.520 -1.823) 7.684 4.450 ( 7.308 1.520 1.823) 7.684 4.798 ( 4.794 1.664 -7.345) 8.927 4.798 ( 4.794 1.664 7.345) 8.927 8.949 ( -2.153 -5.647 -4.662) 7.633 8.949 ( -2.153 -5.647 4.662) 7.633 10.331 ( -4.158 49.751 -2.694) 49.997 10.331 ( -4.158 49.751 2.694) 49.997 12.507 ( -23.496 19.896 -4.991) 31.190 12.507 ( -23.496 19.896 4.991) 31.190 13.715 ( 9.634 1.158 -9.282) 13.428 13.715 ( 9.634 1.158 9.282) 13.428 14.467 ( 15.965 4.363 -6.771) 17.882 14.467 ( 15.965 4.363 6.771) 17.882 15.505 ( 34.363 5.418 -2.844) 34.904 15.505 ( 34.363 5.418 2.844) 34.904 17.182 ( -16.496 -4.028 -2.266) 17.131 17.182 ( -16.496 -4.028 2.266) 17.131 18.590 ( -0.579 -9.929 -3.912) 10.687 18.590 ( -0.579 -9.929 3.912) 10.687 19.624 ( -5.456 -9.342 -11.209) 15.578 19.624 ( -5.456 -9.342 11.209) 15.578 ======================= Grid point 982 (122/132) ======================= q-point: ( 0.40 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( -4.856 11.345 -0.944) 12.377 3.318 ( -4.856 11.345 0.944) 12.377 4.547 ( 3.926 -1.936 -0.572) 4.415 4.547 ( 3.926 -1.936 0.572) 4.415 4.866 ( 2.304 -0.488 -2.735) 3.609 4.866 ( 2.304 -0.488 2.735) 3.609 8.875 ( 0.058 -4.357 -0.988) 4.468 8.875 ( 0.058 -4.357 0.988) 4.468 10.647 ( -16.325 46.025 -1.244) 48.851 10.647 ( -16.325 46.025 1.244) 48.851 12.341 ( -18.199 21.487 -5.644) 28.719 12.341 ( -18.199 21.487 5.644) 28.719 13.812 ( 4.068 -3.020 -12.050) 13.072 13.812 ( 4.068 -3.020 12.050) 13.072 14.693 ( 7.951 -2.280 -2.003) 8.510 14.693 ( 7.951 -2.280 2.003) 8.510 16.137 ( 23.002 14.389 -2.213) 27.222 16.137 ( 23.002 14.389 2.213) 27.222 16.816 ( -9.283 -22.157 -0.842) 24.038 16.816 ( -9.283 -22.157 0.842) 24.038 18.480 ( -1.952 -4.387 -2.726) 5.521 18.480 ( -1.952 -4.387 2.726) 5.521 19.505 ( -0.317 -4.922 -10.323) 11.440 19.505 ( -0.317 -4.922 10.323) 11.440 ======================= Grid point 1014 (123/132) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 6.619 11.465 -0.888) 13.269 3.022 ( 6.619 11.465 0.888) 13.269 3.969 ( 6.650 11.518 -8.265) 15.659 3.969 ( 6.650 11.518 8.265) 15.659 4.462 ( 4.933 8.545 -18.518) 20.982 4.462 ( 4.933 8.545 18.518) 20.982 8.761 ( 16.601 28.754 -6.376) 33.809 8.761 ( 16.601 28.754 6.376) 33.809 9.715 ( 7.160 12.402 -7.745) 16.281 9.715 ( 7.160 12.402 7.745) 16.281 12.175 ( 24.645 42.686 -0.577) 49.293 12.175 ( 24.645 42.686 0.577) 49.293 13.553 ( 6.847 11.859 -4.071) 14.286 13.553 ( 6.847 11.859 4.071) 14.286 13.769 ( 3.906 6.765 -3.493) 8.557 13.769 ( 3.906 6.765 3.493) 8.557 14.182 ( -3.764 -6.520 -13.126) 15.131 14.182 ( -3.764 -6.520 13.126) 15.131 18.104 ( -1.049 -1.816 -0.661) 2.199 18.104 ( -1.049 -1.816 0.661) 2.199 18.307 ( -1.182 -2.047 -6.436) 6.856 18.307 ( -1.182 -2.047 6.436) 6.856 20.203 ( -9.115 -15.788 -11.607) 21.611 20.203 ( -9.115 -15.788 11.607) 21.611 ======================= Grid point 1016 (124/132) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 4.086 12.339 -0.789) 13.021 3.236 ( 4.086 12.339 0.789) 13.021 4.182 ( 6.929 7.070 -4.224) 10.763 4.182 ( 6.929 7.070 4.224) 10.763 4.619 ( 4.866 5.654 -13.992) 15.857 4.619 ( 4.866 5.654 13.992) 15.857 9.006 ( 0.074 -0.070 -11.331) 11.331 9.006 ( 0.074 -0.070 11.331) 11.331 10.208 ( 12.732 42.862 -3.921) 44.885 10.208 ( 12.732 42.862 3.921) 44.885 12.914 ( 18.712 21.631 -0.550) 28.607 12.914 ( 18.712 21.631 0.550) 28.607 13.530 ( -18.762 27.340 -4.004) 33.399 13.530 ( -18.762 27.340 4.004) 33.399 14.060 ( 8.168 2.177 -12.241) 14.876 14.060 ( 8.168 2.177 12.241) 14.876 14.285 ( 29.657 -6.351 -5.977) 30.913 14.285 ( 29.657 -6.351 5.977) 30.913 17.860 ( -19.079 -1.284 -2.490) 19.284 17.860 ( -19.079 -1.284 2.490) 19.284 18.400 ( 10.292 -6.634 -7.005) 14.107 18.400 ( 10.292 -6.634 7.005) 14.107 19.888 ( -8.864 -14.831 -12.085) 21.085 19.888 ( -8.864 -14.831 12.085) 21.085 ======================= Grid point 1018 (125/132) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.405 ( 0.640 12.986 -0.814) 13.027 3.405 ( 0.640 12.986 0.814) 13.027 4.345 ( 6.401 2.165 -1.336) 6.888 4.345 ( 6.401 2.165 1.336) 6.888 4.742 ( 4.202 3.073 -9.355) 10.706 4.742 ( 4.202 3.073 9.355) 10.706 8.933 ( -2.705 -5.908 -5.755) 8.680 8.933 ( -2.705 -5.908 5.755) 8.680 10.852 ( 5.009 51.262 -3.353) 51.615 10.852 ( 5.009 51.262 3.353) 51.615 13.080 ( -16.113 15.599 -2.949) 22.620 13.080 ( -16.113 15.599 2.949) 22.620 13.636 ( 2.435 13.658 -6.423) 15.288 13.636 ( 2.435 13.658 6.423) 15.288 14.264 ( 12.236 5.714 -9.999) 16.804 14.264 ( 12.236 5.714 9.999) 16.804 14.867 ( 39.009 -1.072 -2.917) 39.133 14.867 ( 39.009 -1.072 2.917) 39.133 17.466 ( -20.607 -8.633 -1.325) 22.381 17.466 ( -20.607 -8.633 1.325) 22.381 18.468 ( 4.577 -5.816 -5.087) 8.981 18.468 ( 4.577 -5.816 5.087) 8.981 19.623 ( -6.166 -10.889 -11.462) 16.969 19.623 ( -6.166 -10.889 11.462) 16.969 ======================= Grid point 1020 (126/132) ======================= q-point: ( 0.35 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.514 ( -3.163 12.901 -0.876) 13.312 3.514 ( -3.163 12.901 0.876) 13.312 4.445 ( 5.063 -2.136 -0.694) 5.538 4.445 ( 5.063 -2.136 0.694) 5.538 4.823 ( 2.745 0.876 -4.594) 5.423 4.823 ( 2.745 0.876 4.594) 5.423 8.837 ( -1.269 -5.168 -1.138) 5.442 8.837 ( -1.269 -5.168 1.138) 5.442 11.363 ( -7.183 52.177 -1.503) 52.691 11.363 ( -7.183 52.177 1.504) 52.691 12.897 ( -21.472 18.104 -3.497) 28.302 12.897 ( -21.472 18.104 3.497) 28.302 13.755 ( 1.649 3.767 -10.756) 11.515 13.755 ( 1.649 3.767 10.756) 11.515 14.513 ( 10.902 0.103 -4.072) 11.638 14.513 ( 10.902 0.103 4.072) 11.638 15.573 ( 41.553 -0.634 -1.972) 41.605 15.573 ( 41.553 -0.634 1.972) 41.605 16.970 ( -22.432 -15.491 -0.924) 27.277 16.970 ( -22.432 -15.491 0.924) 27.277 18.456 ( 0.177 -3.466 -2.951) 4.556 18.456 ( 0.177 -3.466 2.951) 4.556 19.468 ( -1.896 -6.244 -9.540) 11.558 19.468 ( -1.896 -6.244 9.540) 11.558 ======================= Grid point 1022 (127/132) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.552 ( -6.730 11.656 -0.905) 13.489 3.552 ( -6.730 11.656 0.905) 13.489 4.478 ( 2.768 -4.794 -0.906) 5.609 4.478 ( 2.768 -4.794 0.906) 5.609 4.851 ( 0.508 -0.880 -0.639) 1.200 4.851 ( 0.508 -0.880 0.639) 1.200 8.798 ( 1.825 -3.160 -0.551) 3.690 8.798 ( 1.825 -3.160 0.551) 3.690 11.580 ( -26.258 45.480 -0.440) 52.517 11.580 ( -26.258 45.480 0.440) 52.517 12.783 ( -12.727 22.043 -3.903) 25.751 12.783 ( -12.727 22.043 3.903) 25.751 13.787 ( -0.621 1.076 -11.743) 11.809 13.787 ( -0.621 1.076 11.743) 11.809 14.611 ( 3.314 -5.740 -1.015) 6.705 14.611 ( 3.314 -5.740 1.015) 6.705 16.129 ( 17.487 -30.288 -0.746) 34.982 16.129 ( 17.487 -30.288 0.746) 34.982 16.504 ( -4.088 7.080 -2.386) 8.516 16.504 ( -4.088 7.080 2.386) 8.516 18.435 ( 0.496 -0.859 -2.857) 3.025 18.435 ( 0.496 -0.859 2.857) 3.025 19.422 ( 1.923 -3.331 -8.490) 9.321 19.422 ( 1.923 -3.331 8.490) 9.321 ======================= Grid point 1058 (128/132) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.470 ( 6.233 10.796 -0.732) 12.488 3.470 ( 6.233 10.796 0.732) 12.488 4.295 ( 2.421 4.193 -0.983) 4.940 4.295 ( 2.421 4.193 0.983) 4.940 4.720 ( 2.560 4.434 -10.153) 11.371 4.720 ( 2.560 4.434 10.153) 11.371 8.926 ( -3.311 -5.735 -6.178) 9.057 8.926 ( -3.311 -5.735 6.178) 9.057 11.085 ( 24.363 42.198 -3.668) 48.864 11.085 ( 24.363 42.198 3.668) 48.864 13.235 ( 5.840 10.115 -1.334) 11.756 13.235 ( 5.840 10.115 1.334) 11.756 13.938 ( 4.063 7.038 -2.286) 8.442 13.938 ( 4.063 7.038 2.286) 8.442 14.183 ( 3.391 5.873 -11.397) 13.262 14.183 ( 3.391 5.873 11.397) 13.262 14.316 ( 11.213 19.421 -2.629) 22.579 14.316 ( 11.213 19.421 2.629) 22.579 17.625 ( -11.450 -19.833 -0.239) 22.902 17.625 ( -11.450 -19.833 0.239) 22.902 18.380 ( 1.307 2.264 -5.969) 6.517 18.380 ( 1.307 2.264 5.969) 6.517 19.622 ( -6.518 -11.289 -11.633) 17.471 19.622 ( -6.518 -11.289 11.633) 17.471 ======================= Grid point 1060 (129/132) ======================= q-point: ( 0.30 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.659 ( 1.966 12.110 -0.791) 12.294 3.659 ( 1.966 12.110 0.791) 12.294 4.351 ( 2.636 -1.508 -0.582) 3.092 4.351 ( 2.636 -1.508 0.582) 3.092 4.795 ( 2.146 2.203 -5.818) 6.581 4.795 ( 2.146 2.203 5.818) 6.581 8.817 ( -2.418 -5.233 -1.339) 5.918 8.817 ( -2.418 -5.233 1.339) 5.918 11.848 ( 11.236 46.785 -1.625) 48.143 11.848 ( 11.236 46.785 1.625) 48.143 13.318 ( -6.817 8.699 -1.227) 11.119 13.318 ( -6.817 8.699 1.227) 11.119 13.929 ( -12.190 15.271 -7.095) 20.788 13.929 ( -12.190 15.271 7.095) 20.788 14.339 ( 9.690 0.664 -6.791) 11.852 14.339 ( 9.690 0.664 6.791) 11.852 14.861 ( 33.841 0.212 -1.658) 33.882 14.861 ( 33.841 0.212 1.658) 33.882 17.155 ( -17.836 -20.191 -1.583) 26.987 17.155 ( -17.836 -20.191 1.583) 26.987 18.418 ( 1.386 -0.237 -3.618) 3.881 18.418 ( 1.386 -0.237 3.618) 3.881 19.447 ( -3.197 -6.617 -9.145) 11.732 19.447 ( -3.197 -6.617 9.145) 11.732 ======================= Grid point 1062 (130/132) ======================= q-point: ( 0.35 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.769 ( -3.739 12.348 -0.884) 12.932 3.769 ( -3.739 12.348 0.884) 12.932 4.366 ( 3.479 -5.648 -1.000) 6.708 4.366 ( 3.479 -5.648 1.000) 6.708 4.835 ( 0.968 0.429 -1.811) 2.098 4.835 ( 0.968 0.429 1.811) 2.098 8.750 ( -0.061 -3.383 -1.331) 3.636 8.750 ( -0.061 -3.383 1.331) 3.636 12.366 ( -7.490 45.333 -0.524) 45.950 12.366 ( -7.490 45.333 0.524) 45.950 13.216 ( -15.526 14.693 -0.604) 21.385 13.216 ( -15.526 14.693 0.604) 21.385 13.889 ( -6.556 9.623 -9.949) 15.316 13.889 ( -6.556 9.623 9.949) 15.316 14.473 ( 6.617 -3.952 -2.866) 8.223 14.473 ( 6.617 -3.952 2.866) 8.223 15.384 ( 33.132 -19.882 -0.297) 38.641 15.384 ( 33.132 -19.882 0.297) 38.641 16.684 ( -14.289 -10.203 -2.776) 17.776 16.684 ( -14.289 -10.203 2.776) 17.776 18.426 ( 0.132 -0.251 -2.265) 2.282 18.426 ( 0.132 -0.251 2.265) 2.282 19.372 ( -0.006 -3.433 -6.390) 7.254 19.372 ( -0.006 -3.433 6.390) 7.254 ======================= Grid point 1100 (131/132) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.880 ( 5.517 9.556 -0.848) 11.067 3.880 ( 5.517 9.556 0.848) 11.067 4.291 ( -2.407 -4.170 -0.950) 4.908 4.291 ( -2.407 -4.170 0.950) 4.908 4.829 ( 0.681 1.180 -2.497) 2.844 4.829 ( 0.681 1.180 2.497) 2.844 8.734 ( -1.671 -2.894 -1.560) 3.688 8.734 ( -1.671 -2.894 1.560) 3.688 12.655 ( 17.910 31.021 -1.139) 35.838 12.655 ( 17.910 31.021 1.139) 35.838 13.474 ( 4.639 8.036 -2.526) 9.616 13.474 ( 4.639 8.036 2.526) 9.616 14.188 ( 3.266 5.657 -2.305) 6.926 14.188 ( 3.266 5.657 2.305) 6.926 14.295 ( -0.522 -0.905 -4.662) 4.777 14.295 ( -0.522 -0.905 4.662) 4.777 14.857 ( -0.572 -0.991 -0.492) 1.245 14.857 ( -0.572 -0.991 0.492) 1.245 16.759 ( -9.638 -16.693 -2.947) 19.499 16.759 ( -9.638 -16.693 2.947) 19.499 18.423 ( 0.191 0.331 -1.904) 1.942 18.423 ( 0.191 0.331 1.904) 1.942 19.354 ( -1.630 -2.823 -5.321) 6.240 19.354 ( -1.630 -2.823 5.321) 6.240 ======================= Grid point 1102 (132/132) ======================= q-point: ( 0.35 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.998 ( -5.696 9.866 -0.944) 11.431 3.998 ( -5.696 9.866 0.944) 11.431 4.227 ( 4.390 -7.603 -0.992) 8.835 4.227 ( 4.390 -7.603 0.992) 8.835 4.841 ( -0.072 0.124 -0.348) 0.377 4.841 ( -0.072 0.124 0.348) 0.377 8.704 ( 0.670 -1.161 -2.564) 2.893 8.704 ( 0.670 -1.161 2.564) 2.893 12.976 ( -7.083 12.269 -1.985) 14.305 12.976 ( -7.083 12.269 1.985) 14.305 13.608 ( -13.014 22.542 -2.458) 26.145 13.608 ( -13.014 22.541 2.458) 26.145 14.122 ( -7.685 13.310 -7.123) 16.940 14.122 ( -7.685 13.310 7.123) 16.940 14.371 ( 3.025 -5.239 -5.146) 7.942 14.371 ( 3.025 -5.239 5.146) 7.942 14.836 ( 16.764 -29.036 -1.775) 33.574 14.836 ( 16.764 -29.036 1.775) 33.574 16.577 ( 1.005 -1.741 -3.662) 4.178 16.577 ( 1.005 -1.741 3.662) 4.178 18.427 ( -0.058 0.100 -0.925) 0.932 18.427 ( -0.058 0.100 0.925) 0.932 19.327 ( 0.617 -1.069 -2.540) 2.825 19.327 ( 0.617 -1.069 2.540) 2.825 =================== 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 3/38400 10.0 3051.659 3051.659 2521.025 0.000 -0.000 0.000 3/38400 20.0 1066.110 1066.110 703.468 0.000 -0.000 0.000 3/38400 30.0 521.461 521.461 564.526 0.000 -0.000 0.000 3/38400 40.0 441.566 441.566 490.097 0.000 -0.000 0.000 3/38400 50.0 423.760 423.760 433.024 0.000 -0.000 0.000 3/38400 60.0 397.474 397.474 384.304 0.000 -0.000 0.000 3/38400 70.0 358.395 358.395 339.469 0.000 -0.000 0.000 3/38400 80.0 314.682 314.682 297.597 0.000 -0.000 0.000 3/38400 90.0 273.105 273.105 259.227 0.000 -0.000 0.000 3/38400 100.0 236.864 236.864 225.092 0.000 -0.000 0.000 3/38400 110.0 206.630 206.630 195.537 0.000 -0.000 0.000 3/38400 120.0 181.866 181.866 170.448 0.000 -0.000 0.000 3/38400 130.0 161.658 161.658 149.397 0.000 -0.000 0.000 3/38400 140.0 145.098 145.098 131.826 0.000 -0.000 0.000 3/38400 150.0 131.414 131.414 117.164 0.000 -0.000 0.000 3/38400 160.0 119.995 119.995 104.899 0.000 -0.000 0.000 3/38400 170.0 110.366 110.366 94.589 0.000 -0.000 0.000 3/38400 180.0 102.163 102.163 85.872 0.000 -0.000 0.000 3/38400 190.0 95.106 95.106 78.453 0.000 -0.000 0.000 3/38400 200.0 88.980 88.980 72.097 0.000 -0.000 0.000 3/38400 210.0 83.617 83.617 66.615 0.000 -0.000 0.000 3/38400 220.0 78.885 78.885 61.853 0.000 -0.000 0.000 3/38400 230.0 74.681 74.681 57.692 0.000 -0.000 0.000 3/38400 240.0 70.922 70.922 54.032 0.000 -0.000 0.000 3/38400 250.0 67.540 67.540 50.795 0.000 -0.000 0.000 3/38400 260.0 64.481 64.481 47.915 0.000 -0.000 0.000 3/38400 270.0 61.700 61.700 45.340 0.000 -0.000 0.000 3/38400 280.0 59.162 59.162 43.025 0.000 -0.000 0.000 3/38400 290.0 56.834 56.834 40.936 0.000 -0.000 0.000 3/38400 300.0 54.692 54.692 39.042 0.000 -0.000 0.000 3/38400 310.0 52.713 52.713 37.317 0.000 -0.000 0.000 3/38400 320.0 50.879 50.879 35.740 0.000 -0.000 0.000 3/38400 330.0 49.174 49.174 34.294 0.000 -0.000 0.000 3/38400 340.0 47.586 47.586 32.964 0.000 -0.000 0.000 3/38400 350.0 46.101 46.101 31.735 0.000 -0.000 0.000 3/38400 360.0 44.710 44.710 30.598 0.000 -0.000 0.000 3/38400 370.0 43.404 43.404 29.542 0.000 -0.000 0.000 3/38400 380.0 42.176 42.176 28.559 0.000 -0.000 0.000 3/38400 390.0 41.018 41.018 27.641 0.000 -0.000 0.000 3/38400 400.0 39.924 39.924 26.783 0.000 -0.000 0.000 3/38400 410.0 38.889 38.889 25.979 0.000 -0.000 0.000 3/38400 420.0 37.908 37.908 25.223 0.000 -0.000 0.000 3/38400 430.0 36.978 36.978 24.512 0.000 -0.000 0.000 3/38400 440.0 36.093 36.093 23.841 0.000 -0.000 0.000 3/38400 450.0 35.252 35.252 23.208 0.000 -0.000 0.000 3/38400 460.0 34.449 34.449 22.609 0.000 -0.000 0.000 3/38400 470.0 33.684 33.684 22.041 0.000 -0.000 0.000 3/38400 480.0 32.953 32.953 21.502 0.000 -0.000 0.000 3/38400 490.0 32.254 32.254 20.990 0.000 -0.000 0.000 3/38400 500.0 31.585 31.585 20.503 0.000 -0.000 0.000 3/38400 510.0 30.943 30.943 20.039 0.000 -0.000 0.000 3/38400 520.0 30.328 30.328 19.596 0.000 -0.000 0.000 3/38400 530.0 29.737 29.737 19.174 0.000 -0.000 0.000 3/38400 540.0 29.170 29.170 18.769 0.000 -0.000 0.000 3/38400 550.0 28.624 28.624 18.383 0.000 -0.000 0.000 3/38400 560.0 28.099 28.099 18.012 0.000 -0.000 0.000 3/38400 570.0 27.593 27.593 17.657 0.000 -0.000 0.000 3/38400 580.0 27.106 27.106 17.316 0.000 -0.000 0.000 3/38400 590.0 26.635 26.635 16.988 0.000 -0.000 0.000 3/38400 600.0 26.181 26.181 16.673 0.000 -0.000 0.000 3/38400 610.0 25.743 25.743 16.370 0.000 -0.000 0.000 3/38400 620.0 25.319 25.319 16.078 0.000 -0.000 0.000 3/38400 630.0 24.910 24.910 15.797 0.000 -0.000 0.000 3/38400 640.0 24.513 24.513 15.525 0.000 -0.000 0.000 3/38400 650.0 24.129 24.129 15.263 0.000 -0.000 0.000 3/38400 660.0 23.757 23.757 15.011 0.000 -0.000 0.000 3/38400 670.0 23.397 23.397 14.766 0.000 -0.000 0.000 3/38400 680.0 23.048 23.048 14.530 0.000 -0.000 0.000 3/38400 690.0 22.709 22.709 14.302 0.000 -0.000 0.000 3/38400 700.0 22.380 22.380 14.080 0.000 -0.000 0.000 3/38400 710.0 22.060 22.060 13.866 0.000 -0.000 0.000 3/38400 720.0 21.750 21.750 13.658 0.000 -0.000 0.000 3/38400 730.0 21.448 21.448 13.457 0.000 -0.000 0.000 3/38400 740.0 21.155 21.155 13.262 0.000 -0.000 0.000 3/38400 750.0 20.870 20.870 13.072 0.000 -0.000 0.000 3/38400 760.0 20.592 20.592 12.888 0.000 -0.000 0.000 3/38400 770.0 20.322 20.322 12.709 0.000 -0.000 0.000 3/38400 780.0 20.059 20.059 12.536 0.000 -0.000 0.000 3/38400 790.0 19.803 19.803 12.367 0.000 -0.000 0.000 3/38400 800.0 19.553 19.553 12.202 0.000 -0.000 0.000 3/38400 810.0 19.310 19.310 12.042 0.000 -0.000 0.000 3/38400 820.0 19.072 19.072 11.887 0.000 -0.000 0.000 3/38400 830.0 18.841 18.841 11.735 0.000 -0.000 0.000 3/38400 840.0 18.615 18.615 11.588 0.000 -0.000 0.000 3/38400 850.0 18.394 18.394 11.444 0.000 -0.000 0.000 3/38400 860.0 18.179 18.179 11.303 0.000 -0.000 0.000 3/38400 870.0 17.968 17.968 11.167 0.000 -0.000 0.000 3/38400 880.0 17.763 17.763 11.033 0.000 -0.000 0.000 3/38400 890.0 17.562 17.562 10.903 0.000 -0.000 0.000 3/38400 900.0 17.366 17.366 10.776 0.000 -0.000 0.000 3/38400 910.0 17.174 17.174 10.652 0.000 -0.000 0.000 3/38400 920.0 16.987 16.987 10.530 0.000 -0.000 0.000 3/38400 930.0 16.803 16.803 10.412 0.000 -0.000 0.000 3/38400 940.0 16.623 16.623 10.296 0.000 -0.000 0.000 3/38400 950.0 16.448 16.448 10.183 0.000 -0.000 0.000 3/38400 960.0 16.276 16.276 10.072 0.000 -0.000 0.000 3/38400 970.0 16.107 16.107 9.964 0.000 -0.000 0.000 3/38400 980.0 15.942 15.942 9.858 0.000 -0.000 0.000 3/38400 990.0 15.781 15.781 9.755 0.000 -0.000 0.000 3/38400 1000.0 15.622 15.622 9.653 0.000 -0.000 0.000 3/38400 Thermal conductivity related properties were written into "kappa-m20204.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:25:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|