----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:10:49]------------------------- 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 3.505677118533876 0.000000000000000 0.000000000000000 b -1.752838559266938 3.036005442116168 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 *3 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 *5 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 6 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 7 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 8 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.505677118533876 0.000000000000000 0.000000000000000 b -1.752838559266938 3.036005442116168 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 2 *3 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 3 4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 4 *5 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.022708474135504 0.000000000000000 0.000000000000000 b -7.011354237067752 12.144021768464672 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): *1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 2 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 2 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 2 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 2 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 2 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 2 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 2 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 2 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 2 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 2 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 2 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 2 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 2 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 2 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 2 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 2 *33 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 3 34 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 3 35 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 3 36 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 3 37 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 3 38 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 3 39 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 3 40 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 3 41 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 3 42 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 3 43 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 3 44 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 3 45 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 3 46 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 3 47 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 3 48 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 3 49 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 4 50 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 4 51 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 4 52 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 4 53 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 4 54 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 4 55 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 4 56 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 4 57 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 4 58 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 4 59 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 4 60 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 4 61 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 4 62 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 4 63 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 4 64 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 4 *65 O 0.08333333333333 0.16666666666667 0.58284494567602 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.58284494567602 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.58284494567602 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.58284494567602 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.58284494567602 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.58284494567602 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.58284494567602 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.58284494567602 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.58284494567602 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.58284494567602 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.58284494567602 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.58284494567602 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.58284494567602 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.58284494567602 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.58284494567602 15.999 > 5 81 O 0.08333333333333 0.16666666666667 0.91715505432398 15.999 > 6 82 O 0.33333333333333 0.16666666666667 0.91715505432398 15.999 > 6 83 O 0.58333333333333 0.16666666666667 0.91715505432398 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.91715505432398 15.999 > 6 85 O 0.08333333333333 0.41666666666667 0.91715505432398 15.999 > 6 86 O 0.33333333333333 0.41666666666667 0.91715505432398 15.999 > 6 87 O 0.58333333333333 0.41666666666667 0.91715505432398 15.999 > 6 88 O 0.83333333333333 0.41666666666667 0.91715505432398 15.999 > 6 89 O 0.08333333333333 0.66666666666667 0.91715505432398 15.999 > 6 90 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 > 6 91 O 0.58333333333333 0.66666666666667 0.91715505432398 15.999 > 6 92 O 0.83333333333333 0.66666666666667 0.91715505432398 15.999 > 6 93 O 0.08333333333333 0.91666666666667 0.91715505432398 15.999 > 6 94 O 0.33333333333333 0.91666666666667 0.91715505432398 15.999 > 6 95 O 0.58333333333333 0.91666666666667 0.91715505432398 15.999 > 6 96 O 0.83333333333333 0.91666666666667 0.91715505432398 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.41715505432398 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.41715505432398 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.41715505432398 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.41715505432398 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.41715505432398 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.41715505432398 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.41715505432398 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.41715505432398 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.41715505432398 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.41715505432398 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.41715505432398 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.41715505432398 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.41715505432398 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.41715505432398 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.41715505432398 15.999 > 7 113 O 0.16666666666667 0.08333333333333 0.08284494567602 15.999 > 8 114 O 0.41666666666667 0.08333333333333 0.08284494567602 15.999 > 8 115 O 0.66666666666667 0.08333333333333 0.08284494567602 15.999 > 8 116 O 0.91666666666667 0.08333333333333 0.08284494567602 15.999 > 8 117 O 0.16666666666667 0.33333333333333 0.08284494567602 15.999 > 8 118 O 0.41666666666667 0.33333333333333 0.08284494567602 15.999 > 8 119 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 > 8 120 O 0.91666666666667 0.33333333333333 0.08284494567602 15.999 > 8 121 O 0.16666666666667 0.58333333333333 0.08284494567602 15.999 > 8 122 O 0.41666666666667 0.58333333333333 0.08284494567602 15.999 > 8 123 O 0.66666666666667 0.58333333333333 0.08284494567602 15.999 > 8 124 O 0.91666666666667 0.58333333333333 0.08284494567602 15.999 > 8 125 O 0.16666666666667 0.83333333333333 0.08284494567602 15.999 > 8 126 O 0.41666666666667 0.83333333333333 0.08284494567602 15.999 > 8 127 O 0.66666666666667 0.83333333333333 0.08284494567602 15.999 > 8 128 O 0.91666666666667 0.83333333333333 0.08284494567602 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2608772 0.0000000 0.0000000 0.0000000 4.2608772 0.0000000 0.0000000 0.0000000 4.1716886 -------------------------- Born effective charges -------------------------- 1 Cs 1.0982937 -0.0000000 0.0000000 0.0000000 1.0982937 0.0000000 0.0000000 0.0000000 1.9920806 2 Cs 1.0982937 -0.0000000 0.0000000 0.0000000 1.0982937 0.0000000 0.0000000 0.0000000 1.9920806 3 Y 4.1741214 -0.0000000 0.0000000 0.0000000 4.1741214 0.0000000 0.0000000 0.0000000 2.8986380 4 Y 4.1741214 -0.0000000 0.0000000 0.0000000 4.1741214 0.0000000 0.0000000 0.0000000 2.8986380 5 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 6 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 7 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 8 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 ---------------------------------------------------------------------------- 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: 182 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: 0.188 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.197 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 182 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:10:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:10:54]------------------------- 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 3.505677118533876 0.000000000000000 0.000000000000000 b -1.752838559266938 3.036005442116168 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 3 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 5 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 6 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 7 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 8 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.022708474135504 0.000000000000000 0.000000000000000 b -7.011354237067752 12.144021768464672 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): 1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 17 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 17 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 17 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 17 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 17 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 17 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 17 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 17 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 17 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 17 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 17 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 17 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 17 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 17 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 17 33 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 33 34 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 33 35 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 33 36 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 33 37 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 33 38 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 33 39 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 33 40 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 33 41 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 33 42 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 33 43 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 33 44 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 33 45 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 33 46 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 33 47 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 33 48 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 33 49 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 49 50 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 49 51 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 49 52 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 49 53 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 49 54 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 49 55 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 49 56 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 49 57 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 49 58 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 49 59 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 49 60 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 49 61 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 49 62 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 49 63 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 49 64 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 49 65 O 0.08333333333333 0.16666666666667 0.58284494567602 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.58284494567602 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.58284494567602 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.58284494567602 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.58284494567602 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.58284494567602 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.58284494567602 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.58284494567602 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.58284494567602 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.58284494567602 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.58284494567602 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.58284494567602 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.58284494567602 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.58284494567602 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.58284494567602 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.91715505432398 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.91715505432398 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.91715505432398 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.91715505432398 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.91715505432398 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.91715505432398 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.91715505432398 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.91715505432398 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.91715505432398 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.91715505432398 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.91715505432398 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.91715505432398 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.91715505432398 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.91715505432398 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.91715505432398 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.41715505432398 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.41715505432398 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.41715505432398 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.41715505432398 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.41715505432398 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.41715505432398 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.41715505432398 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.41715505432398 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.41715505432398 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.41715505432398 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.41715505432398 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.41715505432398 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.41715505432398 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.41715505432398 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.41715505432398 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.08284494567602 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.08284494567602 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.08284494567602 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.08284494567602 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.08284494567602 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.08284494567602 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.08284494567602 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.08284494567602 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.08284494567602 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.08284494567602 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.08284494567602 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.08284494567602 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.08284494567602 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.08284494567602 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.08284494567602 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2608772 0.0000000 0.0000000 0.0000000 4.2608772 0.0000000 0.0000000 0.0000000 4.1716886 -------------------------- Born effective charges -------------------------- 1 Cs 1.0982937 -0.0000000 0.0000000 0.0000000 1.0982937 0.0000000 0.0000000 0.0000000 1.9920806 2 Cs 1.0982937 -0.0000000 0.0000000 0.0000000 1.0982937 0.0000000 0.0000000 0.0000000 1.9920806 3 Y 4.1741214 -0.0000000 0.0000000 0.0000000 4.1741214 0.0000000 0.0000000 0.0000000 2.8986380 4 Y 4.1741214 -0.0000000 0.0000000 0.0000000 4.1741214 0.0000000 0.0000000 0.0000000 2.8986380 5 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 6 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 7 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 8 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 ---------------------------------------------------------------------------- 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[ 33, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (yyy) -0.00000006 (yyy) -0.00000006 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:11:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:11:01]------------------------- 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 3.505677118533876 0.000000000000000 0.000000000000000 b -1.752838559266938 3.036005442116168 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 3 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 5 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 6 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 7 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 8 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.022708474135504 0.000000000000000 0.000000000000000 b -7.011354237067752 12.144021768464672 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496423190000000 Atomic positions (fractional): 1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 17 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 17 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 17 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 17 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 17 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 17 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 17 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 17 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 17 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 17 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 17 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 17 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 17 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 17 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 17 33 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 33 34 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 33 35 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 33 36 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 33 37 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 33 38 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 33 39 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 33 40 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 33 41 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 33 42 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 33 43 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 33 44 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 33 45 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 33 46 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 33 47 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 33 48 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 33 49 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 49 50 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 49 51 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 49 52 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 49 53 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 49 54 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 49 55 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 49 56 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 49 57 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 49 58 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 49 59 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 49 60 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 49 61 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 49 62 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 49 63 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 49 64 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 49 65 O 0.08333333333333 0.16666666666667 0.58284494567602 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.58284494567602 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.58284494567602 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.58284494567602 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.58284494567602 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.58284494567602 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.58284494567602 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.58284494567602 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.58284494567602 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.58284494567602 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.58284494567602 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.58284494567602 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.58284494567602 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.58284494567602 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.58284494567602 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.58284494567602 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.91715505432398 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.91715505432398 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.91715505432398 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.91715505432398 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.91715505432398 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.91715505432398 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.91715505432398 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.91715505432398 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.91715505432398 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.91715505432398 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.91715505432398 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.91715505432398 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.91715505432398 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.91715505432398 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.91715505432398 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.91715505432398 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.41715505432398 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.41715505432398 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.41715505432398 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.41715505432398 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.41715505432398 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.41715505432398 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.41715505432398 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.41715505432398 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.41715505432398 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.41715505432398 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.41715505432398 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.41715505432398 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.41715505432398 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.41715505432398 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.41715505432398 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.41715505432398 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.08284494567602 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.08284494567602 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.08284494567602 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.08284494567602 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.08284494567602 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.08284494567602 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.08284494567602 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.08284494567602 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.08284494567602 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.08284494567602 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.08284494567602 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.08284494567602 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.08284494567602 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.08284494567602 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.08284494567602 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.08284494567602 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2608772 0.0000000 0.0000000 0.0000000 4.2608772 0.0000000 0.0000000 0.0000000 4.1716886 -------------------------- Born effective charges -------------------------- 1 Cs 1.0982937 -0.0000000 0.0000000 0.0000000 1.0982937 0.0000000 0.0000000 0.0000000 1.9920806 2 Cs 1.0982937 -0.0000000 0.0000000 0.0000000 1.0982937 0.0000000 0.0000000 0.0000000 1.9920806 3 Y 4.1741214 -0.0000000 0.0000000 0.0000000 4.1741214 0.0000000 0.0000000 0.0000000 2.8986380 4 Y 4.1741214 -0.0000000 0.0000000 0.0000000 4.1741214 0.0000000 0.0000000 0.0000000 2.8986380 5 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 6 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 7 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 8 O -2.6362075 0.0000000 0.0000000 -0.0000000 -2.6362075 0.0000000 0.0000000 0.0000000 -2.4453593 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yyy) -0.00000006 (yyy) -0.00000006 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 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: 0.79, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 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 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 7.005 ( 0.000 0.000 0.000) 0.000 7.005 ( 0.000 0.000 0.000) 0.000 9.774 ( 0.000 0.000 0.000) 0.000 10.130 ( 0.000 0.000 0.000) 0.000 10.130 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 13.792 ( 0.000 0.000 0.000) 0.000 14.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 16.954 9.789 0.000) 19.577 0.678 ( 26.517 15.309 0.000) 30.619 1.124 ( 41.962 24.227 0.000) 48.454 1.450 ( 3.854 2.225 0.000) 4.450 1.589 ( 14.381 8.303 0.000) 16.606 1.646 ( 19.857 11.465 0.000) 22.929 1.943 ( 37.669 21.748 0.000) 43.497 2.112 ( 8.672 5.007 0.000) 10.013 2.353 ( 26.910 15.537 0.000) 31.073 3.172 ( -7.611 -4.394 0.000) 8.788 3.654 ( -1.750 -1.011 0.000) 2.021 3.901 ( 1.388 0.801 0.000) 1.603 7.041 ( 5.375 3.103 0.000) 6.207 7.058 ( 4.371 2.523 0.000) 5.047 7.639 ( 46.213 26.681 0.000) 53.362 9.488 ( -17.569 -10.144 0.000) 20.287 9.976 ( -14.731 -8.505 0.000) 17.009 10.100 ( -2.412 -1.392 0.000) 2.785 10.127 ( -2.634 -1.521 0.000) 3.042 10.337 ( 11.016 6.360 0.000) 12.720 13.408 ( -22.545 -13.017 0.000) 26.033 13.820 ( 2.620 1.512 0.000) 3.025 14.347 ( -22.164 -12.796 0.000) 25.592 14.489 ( 10.764 6.215 0.000) 12.429 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 15.619 9.018 0.000) 18.035 1.225 ( 19.214 11.093 0.000) 22.186 1.577 ( 6.564 3.789 0.000) 7.579 1.951 ( 28.953 16.716 0.000) 33.432 2.005 ( 19.056 11.002 0.000) 22.004 2.207 ( 25.463 14.701 0.000) 29.402 2.420 ( 16.825 9.714 0.000) 19.428 2.578 ( 4.223 2.438 0.000) 4.877 3.248 ( 44.998 25.980 0.000) 51.959 3.384 ( 34.545 19.945 0.000) 39.889 3.636 ( 1.411 0.815 0.000) 1.629 3.955 ( 3.305 1.908 0.000) 3.816 7.203 ( 7.583 4.378 0.000) 8.756 7.219 ( 9.233 5.330 0.000) 10.661 8.705 ( 37.216 21.487 0.000) 42.974 9.043 ( -19.184 -11.076 0.000) 22.152 9.515 ( -22.670 -13.089 0.000) 26.177 10.023 ( -3.881 -2.241 0.000) 4.481 10.040 ( -4.502 -2.599 0.000) 5.198 10.563 ( 7.776 4.490 0.000) 8.979 12.793 ( -28.362 -16.375 0.000) 32.750 13.664 ( -32.992 -19.048 0.000) 38.096 13.936 ( 7.313 4.222 0.000) 8.444 14.705 ( 6.849 3.954 0.000) 7.909 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 13.102 7.565 0.000) 15.129 1.604 ( 13.275 7.665 0.000) 15.329 1.750 ( 7.760 4.480 0.000) 8.961 2.438 ( 17.041 9.838 0.000) 19.677 2.477 ( -7.358 -4.248 0.000) 8.496 2.575 ( 24.026 13.872 0.000) 27.743 2.801 ( 23.840 13.764 0.000) 27.528 2.872 ( 20.196 11.660 0.000) 23.321 3.753 ( 9.332 5.388 0.000) 10.775 4.038 ( 5.623 3.246 0.000) 6.493 4.361 ( 46.267 26.712 0.000) 53.425 4.423 ( 44.422 25.647 0.000) 51.294 7.403 ( 8.924 5.152 0.000) 10.304 7.458 ( 10.487 6.055 0.000) 12.109 8.602 ( -17.296 -9.986 0.000) 19.972 8.965 ( -22.353 -12.906 0.000) 25.812 9.304 ( 13.816 7.977 0.000) 15.954 9.923 ( -5.166 -2.982 0.000) 5.965 9.928 ( -3.826 -2.209 0.000) 4.418 10.706 ( 4.335 2.503 0.000) 5.006 12.084 ( -30.867 -17.821 0.000) 35.642 12.861 ( -33.334 -19.245 0.000) 38.491 14.144 ( 9.181 5.301 0.000) 10.602 14.811 ( 2.090 1.207 0.000) 2.413 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 9.724 5.614 0.000) 11.229 1.879 ( 10.087 5.824 0.000) 11.648 1.935 ( 7.655 4.420 0.000) 8.839 2.293 ( -7.772 -4.487 0.000) 8.974 2.818 ( 15.336 8.854 0.000) 17.708 3.102 ( 20.274 11.705 0.000) 23.411 3.322 ( 19.799 11.431 0.000) 22.862 3.340 ( 18.598 10.738 0.000) 21.475 4.053 ( 14.824 8.559 0.000) 17.117 4.176 ( 6.022 3.477 0.000) 6.953 5.394 ( 39.608 22.868 0.000) 45.735 5.422 ( 37.935 21.902 0.000) 43.804 7.618 ( 9.110 5.260 0.000) 10.520 7.704 ( 10.122 5.844 0.000) 11.688 8.257 ( -10.716 -6.187 0.000) 12.373 8.505 ( -15.202 -8.777 0.000) 17.554 9.451 ( 0.685 0.396 0.000) 0.791 9.800 ( -5.244 -3.028 0.000) 6.056 9.846 ( -3.185 -1.839 0.000) 3.678 10.778 ( 2.003 1.156 0.000) 2.312 11.345 ( -30.950 -17.869 0.000) 35.738 12.122 ( -28.152 -16.254 0.000) 32.507 14.321 ( 4.899 2.828 0.000) 5.657 14.810 ( -2.020 -1.166 0.000) 2.332 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 6.220 3.591 0.000) 7.183 2.090 ( 7.732 4.464 0.000) 8.928 2.106 ( 6.610 3.816 0.000) 7.632 2.118 ( -6.805 -3.929 0.000) 7.857 3.172 ( 14.185 8.190 0.000) 16.380 3.533 ( 15.849 9.151 0.000) 18.301 3.737 ( 15.044 8.686 0.000) 17.372 3.739 ( 14.757 8.520 0.000) 17.040 4.307 ( 4.532 2.616 0.000) 5.233 4.398 ( 12.939 7.470 0.000) 14.941 6.167 ( 23.747 13.711 0.000) 27.421 6.202 ( 27.760 16.027 0.000) 32.055 7.840 ( 9.712 5.607 0.000) 11.214 7.946 ( 10.514 6.070 0.000) 12.141 8.150 ( 2.768 1.598 0.000) 3.196 8.295 ( -1.651 -0.953 0.000) 1.906 9.412 ( -3.026 -1.747 0.000) 3.494 9.668 ( -6.065 -3.502 0.000) 7.003 9.765 ( -4.003 -2.311 0.000) 4.622 10.632 ( -28.618 -16.523 0.000) 33.046 10.816 ( 1.471 0.849 0.000) 1.699 11.545 ( -20.176 -11.649 0.000) 23.298 14.359 ( -1.705 -0.985 0.000) 1.969 14.721 ( -5.276 -3.046 0.000) 6.093 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 2.518 1.454 0.000) 2.907 1.984 ( -4.040 -2.332 0.000) 4.665 2.241 ( 4.878 2.816 0.000) 5.632 2.249 ( 5.306 3.063 0.000) 6.127 3.472 ( 10.566 6.100 0.000) 12.200 3.851 ( 10.864 6.272 0.000) 12.544 4.036 ( 10.113 5.839 0.000) 11.677 4.036 ( 10.119 5.842 0.000) 11.685 4.373 ( 0.882 0.509 0.000) 1.018 4.626 ( 5.919 3.417 0.000) 6.835 6.556 ( 10.413 6.012 0.000) 12.024 6.721 ( 16.987 9.807 0.000) 19.615 8.084 ( 10.723 6.191 0.000) 12.382 8.212 ( 11.765 6.793 0.000) 13.585 8.375 ( 14.235 8.219 0.000) 16.437 8.417 ( 10.272 5.931 0.000) 11.862 9.332 ( -3.504 -2.023 0.000) 4.046 9.504 ( -7.712 -4.453 0.000) 8.905 9.642 ( -6.476 -3.739 0.000) 7.478 10.004 ( -23.814 -13.749 0.000) 27.498 10.861 ( 2.477 1.430 0.000) 2.861 11.170 ( -11.329 -6.541 0.000) 13.081 14.257 ( -6.285 -3.629 0.000) 7.257 14.573 ( -6.818 -3.936 0.000) 7.873 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.731 -0.422 0.000) 0.844 1.936 ( -0.352 -0.203 0.000) 0.407 2.329 ( 2.532 1.462 0.000) 2.924 2.346 ( 2.769 1.599 0.000) 3.197 3.660 ( 5.185 2.994 0.000) 5.987 4.047 ( 5.551 3.205 0.000) 6.410 4.217 ( 5.111 2.951 0.000) 5.901 4.217 ( 5.142 2.969 0.000) 5.938 4.362 ( -1.200 -0.693 0.000) 1.386 4.695 ( 0.719 0.415 0.000) 0.830 6.728 ( 4.736 2.734 0.000) 5.469 7.049 ( 10.453 6.035 0.000) 12.070 8.332 ( 9.401 5.428 0.000) 10.855 8.487 ( 10.554 6.093 0.000) 12.187 8.683 ( 10.387 5.997 0.000) 11.994 8.716 ( 12.529 7.234 0.000) 14.467 9.245 ( -3.838 -2.216 0.000) 4.432 9.313 ( -7.653 -4.419 0.000) 8.837 9.467 ( -7.528 -4.346 0.000) 8.693 9.520 ( -16.288 -9.404 0.000) 18.808 10.928 ( 2.804 1.619 0.000) 3.237 10.995 ( -3.889 -2.245 0.000) 4.490 14.101 ( -5.812 -3.355 0.000) 6.711 14.423 ( -5.107 -2.949 0.000) 5.898 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 8.637 ( 0.000 0.000 0.000) 0.000 8.834 ( -0.000 -0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 9.179 ( 0.000 0.000 0.000) 0.000 9.203 ( 0.000 0.000 0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.354 ( 0.000 0.000 0.000) 0.000 10.955 ( 0.000 0.000 0.000) 0.000 10.967 ( 0.000 0.000 0.000) 0.000 14.024 ( 0.000 0.000 0.000) 0.000 14.358 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 9.271 16.058 0.000) 18.542 1.109 ( 12.726 22.042 0.000) 25.452 1.544 ( 3.888 6.734 0.000) 7.776 1.755 ( 17.988 31.155 0.000) 35.975 1.877 ( 10.487 18.165 0.000) 20.975 2.061 ( 15.111 26.172 0.000) 30.221 2.329 ( 9.215 15.960 0.000) 18.429 2.504 ( 10.512 18.207 0.000) 21.023 2.961 ( 23.995 41.560 0.000) 47.989 3.203 ( 10.935 18.940 0.000) 21.870 3.631 ( -0.144 -0.250 0.000) 0.289 3.935 ( 1.505 2.607 0.000) 3.010 7.162 ( 4.251 7.363 0.000) 8.502 7.170 ( 5.278 9.141 0.000) 10.556 8.446 ( 24.648 42.691 0.000) 49.296 9.163 ( -11.153 -19.317 0.000) 22.305 9.658 ( -12.375 -21.435 0.000) 24.751 10.051 ( -1.873 -3.244 0.000) 3.746 10.064 ( -2.452 -4.247 0.000) 4.904 10.507 ( 4.901 8.488 0.000) 9.801 12.971 ( -15.669 -27.139 0.000) 31.338 13.876 ( -17.870 -30.951 0.000) 35.739 13.892 ( 3.378 5.850 0.000) 6.755 14.650 ( 4.379 7.584 0.000) 8.757 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 10.691 12.223 0.000) 16.239 1.510 ( 10.687 14.955 0.000) 18.381 1.707 ( 5.329 8.574 0.000) 10.095 2.275 ( 13.976 14.425 0.000) 20.085 2.356 ( 19.385 21.210 0.000) 28.734 2.532 ( -4.578 -5.516 0.000) 7.168 2.636 ( 18.054 25.124 0.000) 30.938 2.741 ( 14.444 20.806 0.000) 25.328 3.686 ( 4.619 5.253 0.000) 6.994 3.943 ( 36.222 39.004 0.000) 53.229 3.983 ( 16.448 21.593 0.000) 27.144 4.039 ( 21.510 20.140 0.000) 29.467 7.347 ( 6.399 9.321 0.000) 11.307 7.398 ( 7.614 11.769 0.000) 14.017 8.745 ( -13.894 -16.815 0.000) 21.813 9.152 ( 16.502 18.580 0.000) 24.850 9.154 ( -17.843 -20.956 0.000) 27.523 9.963 ( -3.528 -4.394 0.000) 5.635 9.975 ( -3.225 -2.247 0.000) 3.930 10.654 ( 4.261 3.787 0.000) 5.700 12.346 ( -22.881 -25.988 0.000) 34.625 13.162 ( -25.998 -28.225 0.000) 38.374 14.057 ( 6.938 7.063 0.000) 9.901 14.764 ( 3.093 1.153 0.000) 3.301 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 9.306 8.696 0.000) 12.736 1.812 ( 8.096 11.896 0.000) 14.389 1.899 ( 5.271 9.728 0.000) 11.064 2.364 ( -6.395 -6.415 0.000) 9.058 2.651 ( 13.947 10.614 0.000) 17.527 2.887 ( 18.732 15.804 0.000) 24.509 3.192 ( 15.767 23.199 0.000) 28.050 3.225 ( 14.165 21.824 0.000) 26.018 3.911 ( 11.349 9.875 0.000) 15.044 4.124 ( 4.617 5.002 0.000) 6.807 4.978 ( 37.166 32.101 0.000) 49.110 5.024 ( 36.094 31.615 0.000) 47.982 7.566 ( 6.487 10.391 0.000) 12.250 7.661 ( 6.940 13.282 0.000) 14.986 8.355 ( -11.405 -13.323 0.000) 17.538 8.648 ( -15.509 -17.199 0.000) 23.159 9.431 ( 3.796 3.913 0.000) 5.452 9.856 ( -4.107 -2.966 0.000) 5.066 9.899 ( -3.527 -0.445 0.000) 3.555 10.738 ( 2.906 0.452 0.000) 2.941 11.645 ( -26.198 -24.094 0.000) 35.593 12.424 ( -26.480 -22.149 0.000) 34.522 14.242 ( 6.500 3.468 0.000) 7.367 14.784 ( 0.884 -4.065 0.000) 4.160 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 6.819 5.528 0.000) 8.778 2.052 ( 5.817 10.700 0.000) 12.179 2.087 ( 4.158 10.095 0.000) 10.918 2.186 ( -6.348 -5.788 0.000) 8.590 3.002 ( 14.229 8.839 0.000) 16.751 3.342 ( 16.502 11.150 0.000) 19.916 3.664 ( 11.379 21.268 0.000) 24.121 3.670 ( 10.824 20.682 0.000) 23.343 4.247 ( 13.343 9.892 0.000) 16.610 4.261 ( 4.666 4.525 0.000) 6.499 5.880 ( 30.469 23.731 0.000) 38.620 5.891 ( 27.837 23.187 0.000) 36.229 7.785 ( 6.126 10.137 0.000) 11.844 7.911 ( 5.604 13.328 0.000) 14.459 8.115 ( -2.019 -6.814 0.000) 7.107 8.302 ( -5.718 -10.136 0.000) 11.638 9.441 ( -2.253 -1.612 0.000) 2.770 9.755 ( -5.402 -0.601 0.000) 5.435 9.840 ( -4.233 1.728 0.000) 4.572 10.778 ( 2.380 -1.223 0.000) 2.676 10.935 ( -26.639 -21.384 0.000) 34.161 11.791 ( -22.271 -15.382 0.000) 27.066 14.330 ( 2.297 -2.333 0.000) 3.274 14.718 ( -1.251 -7.780 0.000) 7.880 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 3.982 2.895 0.000) 4.924 2.029 ( -4.888 -4.508 0.000) 6.649 2.238 ( 3.202 9.762 0.000) 10.274 2.249 ( 2.420 9.823 0.000) 10.117 3.328 ( 12.693 6.812 0.000) 14.405 3.699 ( 13.051 6.718 0.000) 14.679 4.028 ( 6.273 18.919 0.000) 19.931 4.030 ( 6.078 19.331 0.000) 20.264 4.363 ( 2.112 2.727 0.000) 3.449 4.538 ( 8.939 6.080 0.000) 10.811 6.448 ( 13.300 13.627 0.000) 19.042 6.520 ( 19.261 14.552 0.000) 24.140 7.993 ( 7.747 6.904 0.000) 10.377 8.123 ( 9.400 5.271 0.000) 10.777 8.209 ( 9.464 8.884 0.000) 12.981 8.283 ( 8.304 1.549 0.000) 8.448 9.363 ( -2.998 -3.199 0.000) 4.384 9.638 ( -8.596 1.408 0.000) 8.711 9.763 ( -7.419 2.670 0.000) 7.885 10.275 ( -24.247 -17.781 0.000) 30.068 10.813 ( 3.181 -1.110 0.000) 3.369 11.329 ( -15.192 -9.163 0.000) 17.741 14.279 ( -2.373 -6.648 0.000) 7.059 14.587 ( -2.930 -9.710 0.000) 10.143 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.344 0.408 0.000) 0.533 1.936 ( -1.248 -2.265 0.000) 2.586 2.363 ( 0.068 8.888 0.000) 8.888 2.372 ( 0.469 8.696 0.000) 8.708 3.573 ( 8.324 3.694 0.000) 9.107 3.943 ( 8.843 2.619 0.000) 9.222 4.274 ( 0.950 15.359 0.000) 15.388 4.281 ( 1.139 17.345 0.000) 17.382 4.390 ( -1.581 2.847 0.000) 3.256 4.674 ( 2.253 1.421 0.000) 2.664 6.701 ( 4.569 8.129 0.000) 9.325 6.909 ( 12.658 8.166 0.000) 15.064 8.212 ( 9.706 4.356 0.000) 10.639 8.381 ( 10.637 6.816 0.000) 12.634 8.523 ( 14.552 7.243 0.000) 16.255 8.552 ( 13.840 7.909 0.000) 15.941 9.284 ( -2.216 -2.360 0.000) 3.237 9.463 ( -12.790 1.122 0.000) 12.839 9.620 ( -11.279 1.912 0.000) 11.440 9.729 ( -18.653 -12.374 0.000) 22.384 10.873 ( 4.186 -0.231 0.000) 4.192 11.063 ( -7.260 -3.907 0.000) 8.245 14.136 ( -4.342 -7.621 0.000) 8.771 14.431 ( -2.864 -9.453 0.000) 9.877 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -0.766 -0.333 0.000) 0.835 1.923 ( 0.795 -1.087 0.000) 1.347 2.425 ( -2.663 7.685 0.000) 8.133 2.438 ( -2.272 7.191 0.000) 7.541 3.696 ( 3.066 0.475 0.000) 3.103 4.066 ( 4.072 -0.999 0.000) 4.193 4.347 ( -0.497 0.504 0.000) 0.708 4.420 ( -6.119 15.222 0.000) 16.406 4.421 ( -5.072 16.196 0.000) 16.971 4.684 ( 0.229 -1.460 0.000) 1.478 6.812 ( 0.182 5.313 0.000) 5.316 7.140 ( 5.897 2.592 0.000) 6.441 8.388 ( 6.064 0.022 0.000) 6.064 8.591 ( 5.799 2.788 0.000) 6.435 8.788 ( 9.230 -1.149 0.000) 9.302 8.883 ( 12.882 8.953 0.000) 15.687 9.199 ( -15.911 -1.792 0.000) 16.011 9.267 ( 0.351 5.056 0.000) 5.068 9.401 ( -8.200 -2.845 0.000) 8.680 9.418 ( -11.678 0.401 0.000) 11.685 10.937 ( 2.830 -0.849 0.000) 2.955 10.968 ( -1.737 -0.566 0.000) 1.827 14.010 ( -1.304 -5.076 0.000) 5.241 14.318 ( 0.431 -7.005 0.000) 7.018 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 6.597 11.427 0.000) 13.195 1.807 ( 7.937 13.748 0.000) 15.875 1.911 ( 6.181 10.707 0.000) 12.363 2.388 ( -4.521 -7.831 0.000) 9.043 2.574 ( 8.341 14.447 0.000) 16.682 2.795 ( 12.106 20.968 0.000) 24.212 3.183 ( 15.475 26.804 0.000) 30.951 3.225 ( 14.327 24.816 0.000) 28.655 3.860 ( 6.782 11.747 0.000) 13.564 4.111 ( 3.318 5.746 0.000) 6.635 4.798 ( 24.612 42.630 0.000) 49.225 4.851 ( 24.313 42.112 0.000) 48.627 7.568 ( 6.687 11.583 0.000) 13.375 7.677 ( 8.427 14.595 0.000) 16.853 8.388 ( -9.825 -17.017 0.000) 19.650 8.698 ( -12.791 -22.155 0.000) 25.583 9.413 ( 3.980 6.893 0.000) 7.960 9.878 ( -2.059 -3.566 0.000) 4.118 9.935 ( -0.860 -1.490 0.000) 1.720 10.709 ( 0.874 1.513 0.000) 1.747 11.758 ( -17.555 -30.406 0.000) 35.109 12.557 ( -17.035 -29.506 0.000) 34.070 14.197 ( 3.277 5.675 0.000) 6.553 14.745 ( -1.724 -2.985 0.000) 3.447 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.815 7.529 0.000) 9.513 2.075 ( 6.398 13.313 0.000) 14.770 2.132 ( 4.980 12.464 0.000) 13.422 2.222 ( -5.206 -7.217 0.000) 8.899 2.873 ( 10.711 11.044 0.000) 15.385 3.205 ( 12.923 14.648 0.000) 19.534 3.712 ( 12.689 26.379 0.000) 29.273 3.721 ( 11.799 25.114 0.000) 27.747 4.148 ( 10.369 12.683 0.000) 16.382 4.237 ( 3.897 5.696 0.000) 6.902 5.650 ( 26.271 32.477 0.000) 41.772 5.691 ( 25.325 32.406 0.000) 41.128 7.797 ( 5.264 10.482 0.000) 11.729 7.965 ( 5.358 13.357 0.000) 14.391 8.090 ( -4.975 -9.742 0.000) 10.939 8.298 ( -8.512 -15.080 0.000) 17.317 9.458 ( -1.310 -1.398 0.000) 1.916 9.825 ( -2.033 0.416 0.000) 2.075 9.925 ( -1.266 3.524 0.000) 3.744 10.722 ( 1.182 -1.970 0.000) 2.297 11.116 ( -20.888 -26.796 0.000) 33.975 11.979 ( -18.163 -20.685 0.000) 27.528 14.266 ( 1.659 -1.355 0.000) 2.142 14.649 ( -2.033 -8.662 0.000) 8.898 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 4.166 4.321 0.000) 6.002 2.062 ( -4.827 -6.082 0.000) 7.764 2.304 ( 3.733 13.487 0.000) 13.994 2.335 ( 2.525 13.548 0.000) 13.782 3.179 ( 11.963 8.229 0.000) 14.520 3.548 ( 11.949 8.592 0.000) 14.717 4.142 ( 7.138 23.131 0.000) 24.207 4.161 ( 6.942 25.302 0.000) 26.237 4.355 ( 3.258 5.293 0.000) 6.216 4.456 ( 9.542 11.143 0.000) 14.670 6.353 ( 19.881 21.904 0.000) 29.581 6.362 ( 16.786 22.205 0.000) 27.836 7.908 ( 3.749 -3.237 0.000) 4.953 7.953 ( 5.181 -6.014 0.000) 7.938 8.200 ( 4.365 4.715 0.000) 6.426 8.249 ( 4.752 15.765 0.000) 16.466 9.377 ( -3.191 -4.619 0.000) 5.614 9.804 ( -4.529 5.722 0.000) 7.297 9.940 ( -4.988 8.312 0.000) 9.694 10.481 ( -21.431 -22.275 0.000) 30.911 10.727 ( 3.184 -3.718 0.000) 4.895 11.501 ( -15.752 -12.781 0.000) 20.285 14.227 ( -0.801 -7.302 0.000) 7.346 14.504 ( -1.769 -12.484 0.000) 12.609 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 1.732 1.753 0.000) 2.465 1.937 ( -2.677 -4.320 0.000) 5.082 2.480 ( 0.396 13.316 0.000) 13.322 2.495 ( -0.457 13.687 0.000) 13.694 3.448 ( 10.157 4.739 0.000) 11.208 3.802 ( 9.706 3.184 0.000) 10.215 4.363 ( 0.171 3.336 0.000) 3.340 4.440 ( 3.679 15.622 0.000) 16.049 4.558 ( 0.615 25.118 0.000) 25.126 4.691 ( 2.249 13.523 0.000) 13.709 6.729 ( 5.047 13.591 0.000) 14.498 6.794 ( 11.162 12.051 0.000) 16.426 8.020 ( 13.177 -3.108 0.000) 13.538 8.131 ( 17.035 -1.443 0.000) 17.096 8.411 ( 9.389 8.220 0.000) 12.479 8.484 ( 4.658 13.181 0.000) 13.979 9.278 ( -1.754 -4.947 0.000) 5.249 9.744 ( -11.209 5.863 0.000) 12.650 9.889 ( -11.350 9.498 0.000) 14.800 9.928 ( -18.409 -12.060 0.000) 22.008 10.772 ( 5.543 -2.769 0.000) 6.196 11.167 ( -10.131 -6.608 0.000) 12.096 14.104 ( -2.519 -9.665 0.000) 9.988 14.340 ( -1.042 -13.755 0.000) 13.795 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -1.026 -0.220 0.000) 1.049 1.890 ( 0.817 -2.219 0.000) 2.364 2.590 ( -3.024 12.466 0.000) 12.828 2.596 ( -3.645 12.969 0.000) 13.472 3.623 ( 5.889 1.153 0.000) 6.001 3.958 ( 6.560 -1.232 0.000) 6.674 4.362 ( -0.980 -0.295 0.000) 1.023 4.594 ( 2.937 3.304 0.000) 4.420 4.773 ( -7.246 27.007 0.000) 27.962 4.817 ( -8.075 21.733 0.000) 23.185 6.884 ( 0.259 9.221 0.000) 9.225 7.050 ( 7.797 5.322 0.000) 9.440 8.247 ( 11.905 0.029 0.000) 11.905 8.430 ( 15.724 -0.866 0.000) 15.748 8.647 ( 11.448 -1.970 0.000) 11.617 8.655 ( 3.463 3.394 0.000) 4.849 9.238 ( 2.292 -2.602 0.000) 3.467 9.457 ( -9.982 -9.797 0.000) 13.986 9.676 ( -18.811 16.669 0.000) 25.134 9.745 ( -15.378 10.747 0.000) 18.761 10.851 ( 5.259 -1.973 0.000) 5.617 11.003 ( -3.705 -2.069 0.000) 4.243 13.967 ( -1.641 -8.168 0.000) 8.331 14.201 ( 1.171 -12.440 0.000) 12.495 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -0.118 0.205 0.000) 0.237 1.891 ( 1.164 -2.017 0.000) 2.329 2.628 ( -6.202 10.742 0.000) 12.403 2.631 ( -6.800 11.778 0.000) 13.600 3.681 ( 1.074 -1.860 0.000) 2.147 4.010 ( 2.563 -4.439 0.000) 5.126 4.348 ( 0.007 -0.012 0.000) 0.014 4.633 ( 1.689 -2.926 0.000) 3.378 4.848 ( -14.286 24.744 0.000) 28.572 4.857 ( -14.285 24.741 0.000) 28.569 6.936 ( -3.603 6.240 0.000) 7.205 7.155 ( 0.527 -0.912 0.000) 1.053 8.373 ( 0.648 -1.123 0.000) 1.296 8.614 ( 0.120 -0.208 0.000) 0.241 8.660 ( 5.649 -9.785 0.000) 11.299 8.729 ( 9.148 -15.845 0.000) 18.296 9.272 ( 2.511 -4.349 0.000) 5.021 9.331 ( 2.371 -4.107 0.000) 4.742 9.568 ( -16.365 28.344 0.000) 32.729 9.636 ( -10.517 18.217 0.000) 21.035 10.892 ( 2.045 -3.543 0.000) 4.091 10.965 ( -0.123 0.213 0.000) 0.246 13.906 ( 2.756 -4.774 0.000) 5.513 14.145 ( 5.551 -9.614 0.000) 11.101 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 3.149 5.454 0.000) 6.298 2.074 ( -4.050 -7.014 0.000) 8.099 2.347 ( 7.403 12.823 0.000) 14.807 2.392 ( 7.107 12.310 0.000) 14.215 3.106 ( 6.628 11.481 0.000) 13.257 3.480 ( 6.874 11.905 0.000) 13.747 4.200 ( 11.097 19.221 0.000) 22.194 4.239 ( 12.732 22.052 0.000) 25.463 4.355 ( 4.455 7.717 0.000) 8.911 4.434 ( 9.304 16.114 0.000) 18.607 6.284 ( 16.311 28.251 0.000) 32.621 6.323 ( 16.096 27.879 0.000) 32.192 7.847 ( -3.813 -6.605 0.000) 7.627 7.870 ( -3.558 -6.162 0.000) 7.116 8.192 ( 3.771 6.532 0.000) 7.543 8.295 ( 7.938 13.749 0.000) 15.876 9.382 ( -3.142 -5.441 0.000) 6.283 9.879 ( 2.554 4.424 0.000) 5.108 10.046 ( 4.296 7.440 0.000) 8.591 10.561 ( -15.359 -26.603 0.000) 30.719 10.665 ( -1.824 -3.159 0.000) 3.647 11.584 ( -10.116 -17.522 0.000) 20.233 14.191 ( -3.249 -5.628 0.000) 6.499 14.445 ( -6.142 -10.638 0.000) 12.284 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 2.077 2.872 0.000) 3.544 1.941 ( -3.361 -5.569 0.000) 6.505 2.589 ( 4.104 13.741 0.000) 14.341 2.625 ( 3.417 14.135 0.000) 14.542 3.336 ( 8.057 6.879 0.000) 10.594 3.690 ( 6.773 5.122 0.000) 8.491 4.380 ( 0.450 1.461 0.000) 1.529 4.460 ( 4.557 6.847 0.000) 8.225 4.765 ( 9.209 28.207 0.000) 29.672 4.826 ( 8.707 25.028 0.000) 26.499 6.765 ( 9.952 17.605 0.000) 20.223 6.784 ( 7.929 18.018 0.000) 19.685 7.767 ( 6.047 -6.380 0.000) 8.790 7.863 ( 8.346 -1.902 0.000) 8.560 8.373 ( 5.421 8.331 0.000) 9.940 8.541 ( 4.629 11.775 0.000) 12.652 9.258 ( -3.072 -6.616 0.000) 7.295 9.902 ( -8.761 -8.656 0.000) 12.316 10.119 ( -7.604 -0.755 0.000) 7.642 10.169 ( -4.516 13.077 0.000) 13.835 10.628 ( 4.227 -5.735 0.000) 7.124 11.264 ( -9.429 -10.218 0.000) 13.904 14.053 ( -3.248 -8.962 0.000) 9.533 14.228 ( -3.743 -13.659 0.000) 14.162 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -0.395 0.710 0.000) 0.813 1.855 ( -0.402 -3.565 0.000) 3.588 2.766 ( -0.472 14.014 0.000) 14.022 2.796 ( -1.274 15.150 0.000) 15.204 3.520 ( 7.011 2.213 0.000) 7.352 3.826 ( 6.120 -0.913 0.000) 6.188 4.374 ( -0.982 -0.796 0.000) 1.264 4.549 ( 2.382 -0.243 0.000) 2.395 5.159 ( -0.055 31.198 0.000) 31.198 5.191 ( -0.563 29.751 0.000) 29.756 6.986 ( 0.032 10.298 0.000) 10.298 7.008 ( 4.049 8.213 0.000) 9.157 7.944 ( 17.276 -3.203 0.000) 17.570 8.100 ( 17.357 -0.720 0.000) 17.372 8.518 ( 3.899 1.753 0.000) 4.275 8.685 ( 0.358 5.970 0.000) 5.980 9.161 ( 0.497 -6.473 0.000) 6.492 9.501 ( -11.635 -17.936 0.000) 21.379 10.132 ( -13.244 13.009 0.000) 18.564 10.152 ( -9.312 20.897 0.000) 22.878 10.704 ( 8.158 -3.578 0.000) 8.908 11.052 ( -5.387 -4.639 0.000) 7.109 13.911 ( -2.073 -8.451 0.000) 8.701 14.045 ( -0.270 -14.335 0.000) 14.337 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -1.095 -0.035 0.000) 1.096 1.844 ( 1.509 -2.323 0.000) 2.770 2.857 ( -5.016 13.074 0.000) 14.003 2.887 ( -5.874 14.694 0.000) 15.825 3.621 ( 3.663 -1.297 0.000) 3.886 3.891 ( 4.764 -5.154 0.000) 7.018 4.348 ( -0.507 -0.857 0.000) 0.996 4.565 ( 1.939 -3.165 0.000) 3.712 5.382 ( -11.438 31.069 0.000) 33.108 5.394 ( -11.882 30.656 0.000) 32.878 7.047 ( -1.563 5.344 0.000) 5.568 7.118 ( 2.967 0.874 0.000) 3.093 8.243 ( 17.200 -0.699 0.000) 17.215 8.385 ( 14.561 -3.047 0.000) 14.876 8.492 ( -3.135 -9.815 0.000) 10.304 8.658 ( -4.704 -1.577 0.000) 4.961 9.150 ( 4.498 -6.193 0.000) 7.654 9.226 ( -0.570 -12.080 0.000) 12.093 10.032 ( -12.737 15.510 0.000) 20.069 10.166 ( -15.868 26.869 0.000) 31.204 10.792 ( 4.990 -3.704 0.000) 6.215 10.972 ( -1.011 -1.076 0.000) 1.477 13.821 ( 0.555 -5.648 0.000) 5.676 13.937 ( 4.132 -12.736 0.000) 13.390 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.830 1.438 0.000) 1.661 1.839 ( -2.380 -4.122 0.000) 4.759 2.852 ( 6.533 11.316 0.000) 13.067 2.899 ( 6.968 12.069 0.000) 13.936 3.457 ( 2.843 4.923 0.000) 5.685 3.758 ( 0.941 1.631 0.000) 1.883 4.379 ( -0.670 -1.160 0.000) 1.339 4.525 ( 0.334 0.578 0.000) 0.667 5.335 ( 15.136 26.216 0.000) 30.271 5.362 ( 14.631 25.342 0.000) 29.262 7.039 ( 4.496 7.787 0.000) 8.991 7.054 ( 4.093 7.089 0.000) 8.185 7.730 ( 2.385 4.131 0.000) 4.770 7.914 ( 4.332 7.503 0.000) 8.664 8.498 ( 2.083 3.608 0.000) 4.166 8.721 ( 3.195 5.534 0.000) 6.390 9.116 ( -3.955 -6.851 0.000) 7.911 9.511 ( -12.030 -20.836 0.000) 24.060 10.353 ( 8.107 14.041 0.000) 16.213 10.424 ( 4.903 8.492 0.000) 9.805 10.511 ( -1.785 -3.091 0.000) 3.569 11.082 ( -4.219 -7.308 0.000) 8.439 13.883 ( -4.063 -7.036 0.000) 8.125 13.964 ( -6.639 -11.500 0.000) 13.279 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -1.907 0.048 0.000) 1.908 1.794 ( 1.292 -2.324 0.000) 2.659 3.038 ( 0.540 11.890 0.000) 11.902 3.103 ( 0.151 14.321 0.000) 14.322 3.539 ( 3.615 -0.359 0.000) 3.633 3.765 ( 2.100 -4.983 0.000) 5.407 4.348 ( -0.839 -1.451 0.000) 1.676 4.513 ( 0.204 -2.556 0.000) 2.564 5.803 ( 3.112 30.553 0.000) 30.711 5.817 ( 2.829 30.092 0.000) 30.225 7.088 ( -1.384 -1.859 0.000) 2.318 7.088 ( -0.479 -1.873 0.000) 1.933 7.928 ( 13.754 2.440 0.000) 13.969 8.144 ( 11.632 5.748 0.000) 12.974 8.513 ( -2.374 -1.015 0.000) 2.582 8.746 ( -4.536 0.745 0.000) 4.597 9.008 ( 1.697 -8.358 0.000) 8.529 9.130 ( -6.814 -17.743 0.000) 19.007 10.374 ( -10.413 9.612 0.000) 14.172 10.590 ( -2.287 19.578 0.000) 19.711 10.635 ( 8.762 -2.908 0.000) 9.232 10.976 ( -1.575 -2.795 0.000) 3.208 13.773 ( -1.071 -11.465 0.000) 11.515 13.774 ( -1.307 -4.660 0.000) 4.840 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -0.398 0.689 0.000) 0.796 1.797 ( 1.249 -2.163 0.000) 2.498 3.105 ( -5.950 10.306 0.000) 11.900 3.181 ( -7.700 13.336 0.000) 15.399 3.572 ( 1.915 -3.318 0.000) 3.831 3.752 ( 4.591 -7.952 0.000) 9.183 4.331 ( 0.376 -0.652 0.000) 0.752 4.499 ( 1.605 -2.781 0.000) 3.211 6.004 ( -16.095 27.877 0.000) 32.190 6.013 ( -16.083 27.857 0.000) 32.166 7.049 ( 3.406 -5.899 0.000) 6.811 7.060 ( 4.060 -7.032 0.000) 8.120 8.130 ( 5.248 -9.089 0.000) 10.495 8.326 ( 1.249 -2.164 0.000) 2.498 8.432 ( -2.636 4.565 0.000) 5.272 8.659 ( -1.536 2.660 0.000) 3.072 8.969 ( 7.105 -12.307 0.000) 14.211 8.990 ( 5.152 -8.924 0.000) 10.305 10.328 ( -7.186 12.446 0.000) 14.372 10.664 ( -11.130 19.278 0.000) 22.261 10.698 ( 3.107 -5.381 0.000) 6.214 10.956 ( 0.377 -0.654 0.000) 0.755 13.703 ( 5.291 -9.164 0.000) 10.582 13.739 ( 1.400 -2.425 0.000) 2.800 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -0.152 -0.263 0.000) 0.304 1.763 ( -0.354 -0.613 0.000) 0.708 3.230 ( 3.337 5.779 0.000) 6.673 3.368 ( 6.081 10.533 0.000) 12.163 3.515 ( -0.713 -1.235 0.000) 1.426 3.629 ( -4.371 -7.570 0.000) 8.742 4.324 ( -0.391 -0.677 0.000) 0.782 4.468 ( -0.805 -1.395 0.000) 1.611 6.376 ( 13.402 23.213 0.000) 26.804 6.385 ( 13.318 23.068 0.000) 26.636 6.906 ( -8.004 -13.863 0.000) 16.007 6.912 ( -7.875 -13.640 0.000) 15.750 8.019 ( 2.418 4.189 0.000) 4.837 8.304 ( 4.150 7.188 0.000) 8.301 8.533 ( 2.250 3.897 0.000) 4.500 8.740 ( -0.599 -1.037 0.000) 1.197 8.795 ( -7.690 -13.319 0.000) 15.379 8.841 ( -3.483 -6.033 0.000) 6.966 10.506 ( 1.747 3.025 0.000) 3.493 10.594 ( -0.503 -0.870 0.000) 1.005 10.886 ( 4.397 7.616 0.000) 8.794 10.939 ( -0.314 -0.544 0.000) 0.629 13.601 ( -2.677 -4.636 0.000) 5.353 13.715 ( -0.732 -1.269 0.000) 1.465 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 0.000 20.120) 20.120 0.376 ( -0.000 -0.000 20.120) 20.120 0.945 ( 0.000 -0.000 50.485) 50.485 1.085 ( 0.000 0.000 -17.684) 17.684 1.085 ( 0.000 0.000 -17.684) 17.684 1.651 ( 0.000 -0.000 12.352) 12.352 1.651 ( 0.000 0.000 12.352) 12.352 1.969 ( 0.000 0.000 -4.450) 4.450 1.969 ( -0.000 0.000 -4.450) 4.450 2.708 ( -0.000 0.000 -43.091) 43.091 4.170 ( 0.000 0.000 29.943) 29.943 4.961 ( -0.000 -0.000 -11.297) 11.297 6.980 ( -0.000 -0.000 0.432) 0.432 6.980 ( 0.000 0.000 0.432) 0.432 7.000 ( 0.000 0.000 -0.443) 0.443 7.000 ( 0.000 -0.000 -0.443) 0.443 10.134 ( -0.000 -0.000 0.446) 0.446 10.134 ( 0.000 0.000 0.446) 0.446 10.155 ( 0.000 0.000 -0.439) 0.439 10.155 ( -0.000 -0.000 -0.439) 0.439 13.753 ( -0.000 0.000 0.700) 0.700 13.786 ( 0.000 0.000 -0.687) 0.687 14.619 ( -0.000 0.000 0.222) 0.222 14.629 ( 0.000 0.000 -0.223) 0.223 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 23.004 13.281 9.665) 28.266 0.901 ( 11.067 6.390 30.520) 33.088 1.260 ( 32.627 18.837 19.159) 42.266 1.264 ( 11.589 6.691 -13.908) 19.300 1.462 ( 21.251 12.269 -10.913) 26.856 1.797 ( 12.983 7.496 10.240) 18.155 2.042 ( 30.277 17.481 7.607) 35.779 2.075 ( 9.043 5.221 -4.000) 11.182 2.316 ( 28.195 16.278 -3.841) 32.783 2.682 ( 1.040 0.600 -37.359) 37.378 3.986 ( -10.145 -5.857 20.466) 23.582 4.152 ( -17.059 -9.849 15.208) 24.886 7.043 ( 5.232 3.021 0.253) 6.046 7.055 ( 4.521 2.610 -0.255) 5.227 7.730 ( 49.835 28.772 10.211) 58.443 8.816 ( 48.713 28.125 -54.737) 78.486 9.973 ( -14.319 -8.267 -0.296) 16.537 10.026 ( -2.217 -1.280 -8.023) 8.422 10.104 ( -2.447 -1.413 0.406) 2.854 10.123 ( -2.604 -1.504 -0.404) 3.034 13.607 ( -19.420 -11.212 10.870) 24.920 13.800 ( 0.170 0.098 -2.093) 2.102 14.359 ( -19.608 -11.321 1.247) 22.676 14.441 ( 0.275 0.159 -3.305) 3.320 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 9.016 5.206 27.647) 29.543 1.271 ( 17.803 10.279 4.754) 21.100 1.516 ( 9.401 5.428 -5.935) 12.372 1.924 ( 16.943 9.782 -8.888) 21.489 1.996 ( 27.162 15.682 4.765) 31.724 2.249 ( 23.101 13.337 4.000) 26.973 2.396 ( 17.512 10.111 -2.519) 20.377 2.440 ( 2.621 1.513 -14.588) 14.899 3.221 ( 43.131 24.902 -3.500) 49.926 3.242 ( 43.570 25.155 -4.950) 50.554 3.837 ( -0.378 -0.218 12.491) 12.499 3.995 ( -0.021 -0.012 2.806) 2.806 7.205 ( 7.825 4.518 0.241) 9.039 7.217 ( 8.992 5.191 -0.233) 10.385 8.789 ( 31.440 18.152 8.239) 37.227 9.030 ( -13.166 -7.601 -1.798) 15.308 9.557 ( -17.059 -9.849 5.305) 20.399 10.025 ( -3.972 -2.293 0.260) 4.594 10.038 ( -4.411 -2.547 -0.266) 5.100 10.238 ( 13.050 7.534 -28.085) 31.872 12.972 ( -30.075 -17.364 15.440) 38.005 13.513 ( -28.013 -16.173 -12.214) 34.576 14.091 ( 2.889 1.668 12.524) 12.960 14.586 ( 7.318 4.225 -11.405) 14.195 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 9.249 5.340 18.558) 21.411 1.625 ( 12.532 7.235 2.148) 14.629 1.728 ( 8.651 4.995 -2.217) 10.233 2.159 ( 2.118 1.223 -20.041) 20.189 2.582 ( 19.100 11.027 1.786) 22.126 2.593 ( 15.382 8.881 2.421) 17.925 2.812 ( 23.203 13.396 1.144) 26.816 2.863 ( 20.644 11.919 -0.997) 23.858 3.800 ( 8.949 5.167 4.633) 11.325 3.998 ( 7.150 4.128 -4.074) 9.206 4.382 ( 44.231 25.537 1.902) 51.109 4.426 ( 43.040 24.849 0.046) 49.699 7.411 ( 9.147 5.281 0.831) 10.594 7.450 ( 10.252 5.919 -0.833) 11.867 8.635 ( -17.235 -9.950 3.448) 20.197 8.856 ( -17.481 -10.092 -7.897) 21.675 9.528 ( 8.630 4.982 20.047) 22.387 9.924 ( -4.964 -2.866 0.079) 5.732 9.928 ( -4.017 -2.319 -0.076) 4.639 10.456 ( 5.068 2.926 -23.305) 24.028 12.245 ( -30.464 -17.588 14.368) 37.998 12.762 ( -32.167 -18.571 -9.923) 38.445 14.253 ( 7.867 4.542 10.683) 14.023 14.717 ( 3.365 1.943 -9.566) 10.325 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 7.305 4.217 11.936) 14.616 1.887 ( 9.731 5.618 0.861) 11.269 1.927 ( 8.012 4.626 -0.836) 9.289 2.127 ( -3.357 -1.938 -15.114) 15.603 2.907 ( 14.010 8.089 7.046) 17.645 3.084 ( 19.035 10.990 -2.022) 22.072 3.325 ( 19.616 11.325 0.273) 22.652 3.337 ( 18.767 10.835 -0.268) 21.672 4.069 ( 13.487 7.787 1.707) 15.667 4.157 ( 7.251 4.186 -1.938) 8.594 5.400 ( 39.329 22.707 0.576) 45.417 5.419 ( 38.152 22.027 -0.266) 44.056 7.630 ( 9.245 5.337 1.271) 10.750 7.691 ( 9.959 5.750 -1.314) 11.575 8.283 ( -11.138 -6.431 2.757) 13.154 8.451 ( -13.933 -8.044 -4.952) 16.834 9.617 ( -0.768 -0.444 16.680) 16.704 9.807 ( -4.928 -2.845 0.715) 5.736 9.839 ( -3.473 -2.005 -0.674) 4.067 10.486 ( -2.657 -1.534 -24.241) 24.434 11.559 ( -26.169 -15.109 16.306) 34.336 12.046 ( -27.333 -15.780 -7.958) 32.549 14.400 ( 3.779 2.182 7.872) 9.001 14.744 ( -1.032 -0.596 -6.847) 6.950 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 4.541 2.622 7.144) 8.861 2.031 ( -4.277 -2.469 -8.466) 9.801 2.093 ( 7.564 4.367 0.247) 8.738 2.104 ( 6.771 3.909 -0.234) 7.821 3.237 ( 13.387 7.729 6.278) 16.685 3.487 ( 14.771 8.528 -4.731) 17.700 3.737 ( 15.003 8.662 0.033) 17.323 3.739 ( 14.800 8.545 -0.035) 17.089 4.325 ( 6.270 3.620 1.719) 7.441 4.388 ( 12.064 6.965 -1.029) 13.969 6.175 ( 24.446 14.114 0.782) 28.239 6.200 ( 27.271 15.745 -0.288) 31.491 7.855 ( 9.804 5.660 1.536) 11.424 7.930 ( 10.367 5.986 -1.661) 12.086 8.166 ( 2.363 1.364 1.722) 3.227 8.267 ( -0.527 -0.304 -2.657) 2.726 9.539 ( -4.960 -2.864 13.268) 14.451 9.683 ( -5.734 -3.310 1.519) 6.793 9.751 ( -4.279 -2.470 -1.397) 5.135 10.296 ( -14.063 -8.119 -23.108) 28.243 11.077 ( -12.852 -7.420 15.542) 21.489 11.487 ( -19.348 -11.171 -6.076) 23.153 14.417 ( -2.251 -1.299 5.867) 6.417 14.673 ( -4.767 -2.752 -5.023) 7.452 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 1.688 0.975 3.989) 4.440 1.941 ( -2.882 -1.664 -4.294) 5.433 2.242 ( 4.939 2.851 0.125) 5.704 2.248 ( 5.242 3.026 -0.121) 6.054 3.521 ( 10.071 5.814 5.094) 12.696 3.782 ( 9.937 5.737 -6.536) 13.206 4.036 ( 10.114 5.840 0.007) 11.679 4.036 ( 10.119 5.842 -0.007) 11.684 4.430 ( 2.366 1.366 5.171) 5.849 4.601 ( 5.520 3.187 -2.663) 6.908 6.587 ( 11.580 6.686 3.046) 13.714 6.704 ( 16.219 9.364 -1.925) 18.827 8.101 ( 10.835 6.255 1.789) 12.638 8.191 ( 11.561 6.675 -2.060) 13.507 8.382 ( 13.894 8.022 0.873) 16.068 8.418 ( 11.626 6.712 -0.152) 13.426 9.403 ( -6.259 -3.613 7.748) 10.595 9.526 ( -7.479 -4.318 2.201) 8.912 9.623 ( -6.615 -3.819 -1.933) 7.880 9.873 ( -19.295 -11.140 -12.531) 25.562 10.925 ( -1.712 -0.988 5.864) 6.188 11.135 ( -10.329 -5.963 -3.701) 12.488 14.309 ( -6.313 -3.645 5.206) 8.958 14.531 ( -6.700 -3.868 -4.301) 8.852 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -0.613 -0.354 3.246) 3.322 1.906 ( -0.339 -0.195 -3.122) 3.146 2.331 ( 2.567 1.482 0.251) 2.974 2.343 ( 2.734 1.578 -0.251) 3.167 3.701 ( 4.960 2.864 4.325) 7.177 3.956 ( 4.684 2.705 -7.675) 9.389 4.217 ( 5.115 2.953 0.002) 5.907 4.217 ( 5.138 2.966 -0.000) 5.933 4.450 ( -0.131 -0.076 7.236) 7.237 4.666 ( 0.679 0.392 -3.168) 3.264 6.787 ( 5.752 3.321 5.798) 8.817 7.013 ( 9.804 5.660 -3.834) 11.952 8.352 ( 9.507 5.489 2.083) 11.174 8.461 ( 10.290 5.941 -2.596) 12.163 8.705 ( 11.721 6.767 2.110) 13.698 8.734 ( 13.064 7.542 1.452) 15.154 9.248 ( -6.706 -3.871 1.061) 7.815 9.339 ( -7.540 -4.353 2.572) 9.078 9.447 ( -7.484 -4.321 -2.060) 8.884 9.452 ( -15.139 -8.740 -6.742) 18.736 10.933 ( 1.460 0.843 0.623) 1.797 10.982 ( -3.119 -1.801 -1.321) 3.836 14.155 ( -5.638 -3.255 5.427) 8.475 14.382 ( -5.156 -2.977 -4.284) 7.334 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 0.000 0.000 3.533) 3.533 1.905 ( 0.000 0.000 -3.277) 3.277 2.362 ( 0.000 0.000 0.292) 0.292 2.376 ( 0.000 0.000 -0.292) 0.292 3.759 ( 0.000 0.000 4.072) 4.072 4.010 ( 0.000 0.000 -8.086) 8.086 4.278 ( 0.000 0.000 0.009) 0.009 4.279 ( 0.000 0.000 -0.006) 0.006 4.446 ( 0.000 0.000 7.866) 7.866 4.668 ( 0.000 0.000 -3.177) 3.177 6.858 ( 0.000 0.000 7.134) 7.134 7.138 ( 0.000 0.000 -4.755) 4.755 8.485 ( 0.000 0.000 2.246) 2.246 8.606 ( 0.000 0.000 -2.995) 2.995 8.880 ( 0.000 0.000 4.755) 4.755 8.940 ( 0.000 0.000 5.386) 5.386 9.122 ( -0.000 -0.000 -5.652) 5.652 9.231 ( 0.000 0.000 2.669) 2.669 9.231 ( 0.000 0.000 -6.630) 6.630 9.336 ( 0.000 0.000 -1.920) 1.920 10.948 ( 0.000 0.000 -0.459) 0.459 10.960 ( -0.000 -0.000 -0.701) 0.701 14.082 ( 0.000 0.000 5.671) 5.671 14.316 ( 0.000 0.000 -4.381) 4.381 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 4.953 8.579 30.096) 31.684 1.164 ( 11.743 20.339 5.651) 24.156 1.462 ( 6.089 10.546 -7.656) 14.384 1.805 ( 10.573 18.313 -7.686) 22.499 1.812 ( 16.669 28.872 6.594) 33.984 2.121 ( 13.167 22.805 5.389) 26.879 2.301 ( 9.563 16.563 -2.997) 19.359 2.413 ( 3.689 6.389 -13.145) 15.073 2.939 ( 24.268 42.033 -2.115) 48.581 2.971 ( 20.895 36.191 -12.009) 43.481 3.853 ( -2.523 -4.370 14.111) 14.986 4.003 ( -1.629 -2.822 4.908) 5.891 7.163 ( 4.406 7.631 0.128) 8.812 7.169 ( 5.132 8.890 -0.111) 10.265 8.554 ( 23.487 40.681 11.432) 48.345 9.095 ( -3.928 -6.803 -8.323) 11.445 9.673 ( -10.967 -18.995 2.001) 22.025 10.050 ( -1.569 -2.718 -3.708) 4.857 10.054 ( -1.926 -3.337 0.291) 3.864 10.160 ( 6.826 11.823 -24.479) 28.028 13.162 ( -16.731 -28.979 15.774) 36.994 13.674 ( -11.591 -20.077 -11.667) 25.953 14.092 ( -2.616 -4.531 11.422) 12.563 14.532 ( 4.127 7.149 -10.885) 13.661 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 7.180 8.087 21.444) 24.017 1.537 ( 10.037 14.090 2.790) 17.523 1.676 ( 6.312 9.625 -3.165) 11.937 2.112 ( 6.155 6.167 -16.799) 18.924 2.377 ( 18.416 20.101 2.194) 27.350 2.497 ( 5.839 5.830 -3.168) 8.839 2.654 ( 17.362 24.429 1.823) 30.026 2.729 ( 14.787 21.373 -1.342) 26.024 3.711 ( 10.573 11.677 2.702) 15.983 3.869 ( 23.911 25.843 -5.006) 35.562 4.040 ( 24.144 27.966 3.867) 37.148 4.079 ( 18.300 18.121 2.506) 25.876 7.355 ( 6.571 9.695 0.790) 11.739 7.391 ( 7.431 11.431 -0.748) 13.654 8.776 ( -13.326 -16.010 3.211) 21.077 8.976 ( -6.967 -8.161 -7.569) 13.131 9.445 ( 5.313 5.055 19.730) 21.049 9.962 ( -3.272 -4.148 -0.228) 5.289 9.975 ( -3.314 -2.418 0.065) 4.103 10.394 ( 6.009 6.080 -24.150) 25.618 12.509 ( -23.300 -26.230 14.716) 38.046 13.050 ( -24.775 -27.010 -10.898) 38.238 14.175 ( 5.889 5.632 11.336) 13.961 14.661 ( 3.966 2.358 -10.323) 11.307 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 6.970 6.334 14.191) 17.033 1.824 ( 7.728 11.554 1.272) 13.959 1.885 ( 5.739 10.013 -1.360) 11.621 2.149 ( -1.522 -2.034 -17.960) 18.139 2.758 ( 12.083 9.195 6.706) 16.599 2.881 ( 17.727 14.762 -0.866) 23.084 3.198 ( 15.477 23.072 0.615) 27.789 3.222 ( 14.320 22.101 -0.384) 26.337 3.941 ( 10.137 8.774 3.107) 13.762 4.092 ( 5.490 5.402 -3.263) 8.365 4.988 ( 36.774 31.884 0.964) 48.681 5.020 ( 36.057 31.539 -0.434) 47.906 7.580 ( 6.531 10.821 1.435) 12.721 7.647 ( 6.848 12.879 -1.406) 14.654 8.385 ( -11.768 -13.597 3.218) 18.268 8.581 ( -14.174 -15.706 -5.893) 21.962 9.605 ( 2.548 1.993 17.141) 17.444 9.862 ( -3.856 -2.529 0.642) 4.656 9.894 ( -3.757 -0.818 -0.447) 3.871 10.483 ( 1.021 -0.833 -22.885) 22.923 11.827 ( -24.271 -21.994 15.430) 36.206 12.337 ( -25.639 -21.662 -8.943) 34.736 14.329 ( 5.573 2.224 8.693) 10.563 14.709 ( 1.741 -2.964 -7.638) 8.376 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 5.155 3.968 8.880) 11.008 2.052 ( 3.619 7.137 -2.326) 8.333 2.069 ( 0.558 3.072 -5.894) 6.670 2.086 ( 2.360 7.129 -2.837) 8.028 3.077 ( 13.304 8.226 6.822) 17.065 3.308 ( 15.542 10.316 -3.705) 19.018 3.666 ( 11.225 21.245 0.178) 24.029 3.670 ( 10.838 20.815 -0.019) 23.467 4.248 ( 12.143 9.060 0.092) 15.151 4.258 ( 6.504 5.497 -0.275) 8.520 5.883 ( 30.120 23.650 0.322) 38.297 5.891 ( 28.273 23.268 -0.017) 36.616 7.803 ( 6.026 10.542 1.836) 12.281 7.892 ( 5.644 12.790 -1.932) 14.113 8.135 ( -2.396 -7.058 2.190) 7.769 8.265 ( -4.863 -9.261 -3.557) 11.049 9.580 ( -3.415 -3.217 14.062) 14.824 9.772 ( -5.170 0.036 1.908) 5.511 9.826 ( -4.392 1.231 -1.421) 4.778 10.401 ( -6.627 -7.093 -24.739) 26.575 11.244 ( -17.845 -14.610 17.818) 29.144 11.722 ( -21.444 -15.129 -7.248) 27.226 14.392 ( 1.743 -3.218 6.244) 7.237 14.665 ( -0.746 -7.042 -5.416) 8.915 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 2.892 1.865 4.997) 6.067 1.971 ( -3.208 -3.262 -5.808) 7.393 2.240 ( 3.051 9.795 0.193) 10.261 2.248 ( 2.510 9.842 -0.117) 10.158 3.384 ( 12.069 6.395 5.616) 14.768 3.642 ( 12.218 6.323 -5.663) 14.878 4.028 ( 6.204 18.948 0.018) 19.937 4.030 ( 6.050 19.224 -0.037) 20.154 4.398 ( 3.789 3.468 3.401) 6.160 4.520 ( 8.339 5.724 -1.987) 10.308 6.462 ( 14.346 13.773 1.403) 19.936 6.513 ( 18.548 14.425 -0.767) 23.510 8.013 ( 7.764 7.141 2.007) 10.738 8.106 ( 8.610 6.543 -1.807) 10.965 8.215 ( 10.039 6.903 0.746) 12.206 8.270 ( 9.135 2.325 -1.364) 9.524 9.457 ( -4.881 -4.892 9.812) 12.001 9.663 ( -8.550 1.882 2.683) 9.156 9.742 ( -7.491 1.917 -2.294) 8.066 10.081 ( -16.626 -12.099 -16.758) 26.526 10.948 ( -4.594 -5.284 10.909) 12.963 11.279 ( -14.143 -8.910 -5.254) 17.521 14.329 ( -2.411 -7.144 5.012) 9.054 14.546 ( -2.813 -9.301 -4.260) 10.610 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.235 0.026 3.060) 3.069 1.905 ( -0.866 -1.845 -3.195) 3.790 2.364 ( 0.110 8.880 0.165) 8.882 2.371 ( 0.384 8.749 -0.110) 8.758 3.617 ( 7.997 3.411 4.561) 9.818 3.868 ( 7.886 2.591 -6.816) 10.741 4.275 ( 1.019 16.283 0.117) 16.315 4.279 ( 1.049 17.273 -0.110) 17.305 4.456 ( -0.145 2.049 5.864) 6.214 4.646 ( 2.047 1.436 -2.932) 3.853 6.740 ( 6.014 8.112 3.781) 10.783 6.886 ( 11.730 8.141 -2.473) 14.491 8.236 ( 9.651 4.772 2.420) 11.034 8.355 ( 10.157 6.589 -2.653) 12.394 8.531 ( 15.159 7.349 0.913) 16.871 8.558 ( 14.829 7.532 0.244) 16.634 9.324 ( -4.707 -3.552 4.505) 7.421 9.492 ( -12.910 1.337 2.858) 13.290 9.585 ( -10.843 -1.111 -4.181) 11.674 9.658 ( -16.717 -7.428 -6.364) 19.368 10.903 ( 1.640 -1.199 3.001) 3.624 11.036 ( -6.152 -3.670 -2.757) 7.676 14.185 ( -4.023 -7.932 4.883) 10.146 14.393 ( -2.998 -9.220 -3.992) 10.485 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -0.480 -0.462 3.200) 3.268 1.894 ( 0.623 -0.992 -3.050) 3.268 2.427 ( -2.617 7.628 0.214) 8.068 2.437 ( -2.344 7.283 -0.176) 7.653 3.734 ( 3.005 0.313 4.024) 5.032 3.976 ( 3.231 -0.556 -7.486) 8.173 4.401 ( -2.394 10.450 1.861) 10.881 4.416 ( -5.225 15.874 -0.168) 16.713 4.458 ( -3.008 4.972 5.340) 7.892 4.656 ( 0.142 -1.278 -3.033) 3.294 6.872 ( 1.208 4.780 5.875) 7.669 7.103 ( 5.258 2.862 -3.956) 7.176 8.413 ( 5.981 0.142 2.605) 6.525 8.555 ( 5.777 2.009 -3.542) 7.068 8.822 ( 10.671 -0.451 3.314) 11.183 8.894 ( 13.827 7.189 0.753) 15.603 9.213 ( -14.681 -0.250 1.011) 14.718 9.258 ( -4.789 4.592 -0.601) 6.662 9.367 ( -7.471 -1.294 -2.958) 8.139 9.395 ( -11.019 -0.096 -2.262) 11.249 10.935 ( 2.039 -0.711 -0.057) 2.160 10.957 ( -1.202 -0.740 -0.974) 1.715 14.062 ( -0.952 -5.441 5.180) 7.573 14.279 ( 0.253 -6.788 -4.096) 7.932 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 4.813 8.337 15.031) 17.849 1.821 ( 7.693 13.325 1.439) 15.453 1.894 ( 6.465 11.198 -1.666) 13.038 2.149 ( -0.885 -1.533 -18.825) 18.908 2.692 ( 6.893 11.939 6.379) 15.190 2.792 ( 11.382 19.713 -0.466) 22.768 3.191 ( 15.318 26.531 0.841) 30.647 3.221 ( 14.502 25.118 -0.396) 29.006 3.895 ( 6.018 10.423 3.614) 12.567 4.071 ( 3.721 6.446 -3.925) 8.414 4.811 ( 24.288 42.068 1.237) 48.592 4.848 ( 24.151 41.831 -0.407) 48.304 7.584 ( 6.937 12.015 1.682) 13.976 7.662 ( 8.176 14.161 -1.596) 16.430 8.420 ( -10.040 -17.390 3.432) 20.371 8.628 ( -11.610 -20.109 -6.224) 24.039 9.588 ( 2.672 4.628 17.097) 17.913 9.884 ( -1.805 -3.127 0.607) 3.661 9.929 ( -1.100 -1.906 -0.433) 2.243 10.463 ( 0.268 0.464 -22.357) 22.364 11.936 ( -16.461 -28.511 15.438) 36.361 12.464 ( -16.601 -28.753 -9.494) 34.532 14.285 ( 2.442 4.230 8.791) 10.057 14.669 ( -0.965 -1.671 -7.769) 8.005 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 4.375 5.504 9.834) 12.089 2.073 ( 1.844 4.870 -5.907) 7.875 2.093 ( 1.870 4.957 -5.771) 7.834 2.125 ( 5.164 12.061 -1.167) 13.172 2.958 ( 9.826 10.172 7.259) 15.897 3.176 ( 12.167 13.619 -3.138) 18.530 3.716 ( 12.530 26.264 0.393) 29.102 3.723 ( 11.859 25.345 0.093) 27.983 4.155 ( 9.572 11.658 0.902) 15.111 4.219 ( 4.955 6.668 -1.773) 8.495 5.657 ( 26.102 32.413 0.741) 41.623 5.686 ( 25.443 32.373 -0.496) 41.178 7.821 ( 5.241 10.810 2.426) 12.256 7.939 ( 5.278 12.767 -2.603) 14.058 8.114 ( -5.339 -10.212 2.511) 11.794 8.257 ( -7.771 -13.861 -3.844) 16.349 9.599 ( -2.219 -2.771 14.478) 14.907 9.841 ( -1.674 0.867 1.712) 2.546 9.910 ( -1.525 3.073 -1.561) 3.769 10.407 ( -3.178 -6.801 -23.917) 25.067 11.375 ( -16.422 -21.054 18.209) 32.320 11.900 ( -17.627 -20.405 -8.302) 28.213 14.327 ( 1.062 -2.538 6.142) 6.730 14.597 ( -1.518 -7.661 -5.369) 9.477 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 3.057 2.906 5.766) 7.144 1.988 ( -3.059 -4.189 -7.212) 8.884 2.310 ( 3.557 13.504 0.525) 13.974 2.331 ( 2.722 13.541 -0.392) 13.817 3.242 ( 11.252 7.688 6.191) 14.968 3.499 ( 11.377 8.095 -5.031) 14.841 4.146 ( 6.982 23.301 0.326) 24.327 4.159 ( 6.788 24.773 -0.217) 25.687 4.372 ( 4.727 6.526 1.686) 8.233 4.443 ( 9.010 10.556 -1.334) 13.942 6.356 ( 19.484 21.917 0.257) 29.327 6.362 ( 17.314 22.131 -0.004) 28.099 7.920 ( 3.846 -4.166 1.196) 5.795 7.953 ( 4.921 -6.316 -0.124) 8.007 8.195 ( 4.715 7.088 -0.275) 8.518 8.231 ( 4.890 14.844 -1.662) 15.717 9.485 ( -4.540 -5.937 11.175) 13.444 9.830 ( -4.292 6.064 2.649) 7.887 9.911 ( -5.631 6.880 -3.225) 9.457 10.191 ( -9.687 -12.663 -19.957) 25.544 10.979 ( -8.122 -11.023 16.420) 21.380 11.435 ( -14.919 -12.714 -6.955) 20.799 14.271 ( -0.940 -8.139 4.444) 9.320 14.466 ( -1.623 -11.790 -3.870) 12.514 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 1.238 0.903 2.996) 3.366 1.902 ( -1.829 -3.342 -3.550) 5.207 2.483 ( 0.246 13.397 0.303) 13.403 2.494 ( -0.347 13.647 -0.138) 13.652 3.495 ( 9.676 4.317 4.876) 11.663 3.742 ( 9.149 3.218 -5.908) 11.357 4.389 ( 1.394 5.736 2.140) 6.279 4.437 ( 3.486 14.609 -0.406) 15.025 4.575 ( 0.694 22.877 1.908) 22.967 4.672 ( 1.978 14.417 -1.993) 14.688 6.742 ( 6.124 13.301 1.252) 14.696 6.788 ( 10.433 12.217 -0.720) 16.082 8.040 ( 13.787 -2.986 2.043) 14.253 8.120 ( 16.625 -1.874 -1.227) 16.775 8.417 ( 8.944 9.071 0.623) 12.754 8.467 ( 5.382 12.590 -1.622) 13.788 9.344 ( -3.633 -6.031 7.068) 9.977 9.743 ( -12.769 -8.788 -7.340) 17.151 9.793 ( -10.810 9.870 -0.703) 14.655 9.917 ( -13.152 5.075 -2.323) 14.287 10.850 ( 1.078 -4.356 7.325) 8.590 11.121 ( -8.919 -6.473 -4.837) 12.035 14.142 ( -2.241 -10.348 3.816) 11.254 14.309 ( -1.206 -13.228 -3.273) 13.680 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -0.661 -0.513 2.374) 2.517 1.866 ( 0.644 -1.916 -2.478) 3.198 2.592 ( -3.145 12.574 0.163) 12.963 2.596 ( -3.575 12.909 -0.028) 13.394 3.661 ( 5.717 0.833 3.965) 7.007 3.888 ( 5.799 -0.718 -6.344) 8.625 4.419 ( 0.292 -0.391 5.064) 5.088 4.574 ( 2.680 2.285 -2.190) 4.147 4.778 ( -7.374 26.584 0.563) 27.593 4.810 ( -8.000 22.871 -0.773) 24.243 6.915 ( 1.579 8.498 2.976) 9.142 7.031 ( 6.907 5.751 -1.992) 9.206 8.272 ( 11.881 -0.220 2.682) 12.181 8.405 ( 14.530 -0.809 -2.753) 14.811 8.651 ( 7.903 0.303 0.394) 7.918 8.658 ( 8.958 1.023 0.251) 9.019 9.259 ( 0.307 -3.260 2.485) 4.111 9.426 ( -8.377 -8.904 -3.736) 12.783 9.673 ( -17.353 16.092 0.560) 23.673 9.738 ( -16.961 11.673 -1.067) 20.617 10.872 ( 3.545 -1.908 2.168) 4.572 10.979 ( -2.775 -1.938 -2.434) 4.169 14.005 ( -1.124 -8.924 3.823) 9.773 14.170 ( 0.846 -11.924 -3.212) 12.378 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.093 -0.161 2.688) 2.694 1.865 ( 0.997 -1.726 -2.641) 3.309 2.629 ( -6.306 10.922 0.105) 12.613 2.631 ( -6.728 11.653 0.011) 13.455 3.716 ( 1.185 -2.052 3.659) 4.359 3.935 ( 2.002 -3.467 -6.531) 7.661 4.417 ( 0.620 -1.073 5.942) 6.070 4.605 ( 1.533 -2.656 -2.950) 4.255 4.850 ( -14.222 24.634 0.204) 28.445 4.857 ( -14.256 24.692 -0.092) 28.512 6.975 ( -2.856 4.947 3.892) 6.913 7.130 ( 0.061 -0.106 -2.698) 2.700 8.394 ( 0.974 -1.687 2.260) 2.983 8.553 ( 1.270 -2.200 -5.104) 5.701 8.692 ( 5.884 -10.192 3.010) 12.148 8.751 ( 7.899 -13.682 1.092) 15.836 9.269 ( 2.064 -3.575 -0.029) 4.129 9.317 ( 1.815 -3.144 -1.513) 3.933 9.576 ( -15.267 26.444 0.779) 30.545 9.619 ( -11.142 19.298 -1.527) 22.336 10.899 ( 1.584 -2.744 0.794) 3.266 10.951 ( -0.013 0.022 -1.440) 1.441 13.945 ( 3.266 -5.658 3.916) 7.616 14.113 ( 5.225 -9.050 -3.258) 10.946 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 2.206 3.822 6.054) 7.491 1.994 ( -2.678 -4.638 -7.789) 9.452 2.355 ( 7.371 12.767 0.718) 14.760 2.386 ( 7.171 12.421 -0.633) 14.356 3.174 ( 6.179 10.702 6.535) 13.979 3.433 ( 6.512 11.278 -4.836) 13.892 4.206 ( 11.099 19.224 0.653) 22.207 4.235 ( 12.106 20.969 -0.498) 24.218 4.366 ( 5.689 9.853 1.152) 11.436 4.422 ( 8.947 15.496 -1.191) 17.933 6.291 ( 16.270 28.180 0.641) 32.546 6.318 ( 16.119 27.919 -0.508) 32.242 7.854 ( -4.118 -7.132 0.651) 8.261 7.870 ( -3.870 -6.704 -0.101) 7.741 8.197 ( 4.801 8.315 0.715) 9.628 8.272 ( 7.635 13.224 -2.287) 15.440 9.495 ( -3.946 -6.835 11.819) 14.212 9.904 ( 2.859 4.953 2.553) 6.263 10.023 ( 4.054 7.022 -2.376) 8.449 10.192 ( -8.092 -14.016 -22.430) 27.659 10.998 ( -8.572 -14.847 18.699) 25.369 11.510 ( -9.945 -17.225 -7.806) 21.367 14.231 ( -3.712 -6.429 4.078) 8.470 14.411 ( -5.750 -9.959 -3.569) 12.040 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 1.397 1.741 3.071) 3.796 1.901 ( -2.389 -4.148 -3.944) 6.202 2.596 ( 4.015 13.813 0.630) 14.398 2.620 ( 3.540 14.089 -0.436) 14.533 3.387 ( 7.530 6.302 5.256) 11.138 3.635 ( 6.599 5.074 -5.464) 9.957 4.399 ( 1.280 2.316 1.768) 3.182 4.454 ( 4.112 6.121 -0.725) 7.410 4.773 ( 9.144 27.814 0.842) 29.291 4.817 ( 8.779 25.515 -0.986) 27.001 6.769 ( 9.689 17.640 0.351) 20.129 6.782 ( 8.267 17.929 -0.215) 19.744 7.782 ( 6.477 -5.789 1.518) 8.819 7.850 ( 8.119 -2.625 -1.375) 8.642 8.392 ( 5.306 8.836 2.035) 10.506 8.510 ( 4.724 11.215 -2.992) 12.532 9.342 ( -4.254 -7.731 8.729) 12.412 9.828 ( -11.756 -16.279 -11.416) 23.099 10.031 ( -1.072 11.947 -0.584) 12.009 10.158 ( -1.953 11.395 -2.729) 11.879 10.785 ( -1.692 -7.899 13.084) 15.377 11.201 ( -8.665 -9.991 -6.727) 14.838 14.081 ( -3.329 -9.716 2.810) 10.648 14.205 ( -3.678 -13.029 -2.465) 13.760 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -0.304 0.130 1.479) 1.516 1.837 ( -0.296 -2.877 -1.838) 3.426 2.772 ( -0.601 14.209 0.567) 14.233 2.793 ( -1.165 15.008 -0.323) 15.057 3.558 ( 6.662 1.707 3.967) 7.939 3.771 ( 5.889 -0.444 -5.347) 7.966 4.411 ( -0.181 -0.859 3.479) 3.588 4.531 ( 2.049 -0.420 -1.920) 2.839 5.164 ( -0.119 31.022 0.459) 31.026 5.186 ( -0.479 29.995 -0.489) 30.003 6.991 ( 0.731 9.925 0.476) 9.964 7.006 ( 3.561 8.458 -0.187) 9.179 7.967 ( 17.289 -3.029 2.434) 17.720 8.078 ( 17.376 -1.299 -2.241) 17.568 8.538 ( 3.671 2.208 2.029) 4.739 8.654 ( 1.029 5.122 -3.027) 6.037 9.208 ( -1.257 -7.210 5.047) 8.890 9.459 ( -9.672 -15.112 -4.771) 18.565 10.088 ( -9.845 15.491 -0.835) 18.374 10.168 ( -11.596 16.461 -1.159) 20.168 10.769 ( 4.888 -3.202 6.317) 8.605 11.012 ( -4.135 -4.062 -4.270) 7.199 13.932 ( -1.789 -9.411 2.129) 9.813 14.027 ( -0.516 -13.561 -1.898) 13.703 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.668 -0.367 1.737) 1.897 1.826 ( 1.171 -1.981 -1.825) 2.937 2.863 ( -5.172 13.357 0.569) 14.334 2.884 ( -5.776 14.500 -0.325) 15.612 3.651 ( 3.689 -1.748 3.180) 5.174 3.837 ( 4.282 -4.259 -5.097) 7.903 4.394 ( 0.190 -1.607 4.284) 4.580 4.542 ( 1.736 -3.025 -2.417) 4.244 5.384 ( -11.496 31.010 0.195) 33.073 5.392 ( -11.811 30.718 -0.170) 32.911 7.060 ( -0.794 4.553 1.290) 4.799 7.110 ( 2.406 1.403 -0.841) 2.910 8.258 ( 16.078 -1.253 1.639) 16.210 8.355 ( 13.771 -3.819 -2.570) 14.520 8.527 ( -1.210 -8.030 2.858) 8.608 8.629 ( -3.870 -3.381 -2.581) 5.751 9.165 ( 3.405 -6.136 1.672) 7.214 9.232 ( -0.449 -9.976 -0.047) 9.986 10.030 ( -12.505 16.312 0.311) 20.555 10.132 ( -15.047 23.361 -3.385) 27.993 10.828 ( 3.395 -1.935 3.509) 5.252 10.955 ( -0.628 -0.499 -1.946) 2.105 13.839 ( 1.134 -6.812 1.809) 7.139 13.921 ( 3.659 -11.812 -1.661) 12.477 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.412 0.714 1.057) 1.341 1.823 ( -1.846 -3.197 -1.522) 3.993 2.860 ( 6.612 11.453 0.842) 13.251 2.893 ( 6.920 11.985 -0.582) 13.852 3.497 ( 2.473 4.283 4.069) 6.404 3.707 ( 1.130 1.957 -5.049) 5.532 4.409 ( -0.506 -0.877 2.815) 2.991 4.509 ( 0.192 0.333 -1.650) 1.694 5.338 ( 15.073 26.107 0.402) 30.148 5.358 ( 14.716 25.488 -0.421) 29.434 7.041 ( 4.436 7.683 0.273) 8.876 7.052 ( 4.151 7.189 -0.186) 8.304 7.756 ( 2.627 4.550 2.724) 5.918 7.886 ( 4.001 6.931 -2.782) 8.473 8.521 ( 2.065 3.577 2.560) 4.859 8.677 ( 2.767 4.793 -4.197) 6.946 9.178 ( -4.497 -7.788 6.361) 11.015 9.467 ( -10.102 -17.497 -5.165) 20.854 10.278 ( 5.647 9.780 -2.382) 11.541 10.385 ( 4.664 8.078 -3.924) 10.119 10.676 ( -0.556 -0.962 12.010) 12.062 11.031 ( -3.540 -6.132 -5.428) 8.921 13.896 ( -4.471 -7.745 1.290) 9.035 13.953 ( -6.291 -10.896 -1.145) 12.633 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -1.396 -0.257 0.536) 1.517 1.787 ( 0.868 -1.929 -0.718) 2.234 3.050 ( 0.494 12.317 1.177) 12.383 3.096 ( 0.224 14.040 -0.776) 14.063 3.565 ( 3.319 -1.047 2.758) 4.440 3.722 ( 2.217 -4.238 -4.108) 6.305 4.380 ( -0.622 -1.795 3.090) 3.627 4.495 ( 0.087 -2.498 -1.956) 3.174 5.805 ( 3.072 30.491 0.228) 30.647 5.815 ( 2.872 30.166 -0.207) 30.303 7.089 ( -1.215 -1.891 0.069) 2.249 7.089 ( -0.574 -1.900 0.059) 1.986 7.957 ( 13.369 2.808 3.006) 13.987 8.109 ( 11.768 5.049 -3.512) 13.279 8.532 ( -2.238 -1.745 2.107) 3.535 8.689 ( -3.973 -1.201 -5.124) 6.594 9.048 ( 0.076 -8.174 4.062) 9.128 9.153 ( -5.377 -14.132 1.008) 15.154 10.350 ( -7.120 9.438 -1.079) 11.872 10.483 ( -2.323 9.528 -6.470) 11.749 10.762 ( 4.293 4.857 7.938) 10.248 10.959 ( -0.659 -1.032 -2.055) 2.393 13.773 ( -1.140 -10.116 0.014) 10.180 13.774 ( -1.273 -6.049 -0.010) 6.181 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.158 0.274 0.945) 0.997 1.787 ( 1.005 -1.741 -1.018) 2.253 3.119 ( -6.267 10.855 1.396) 12.612 3.173 ( -7.516 13.019 -0.883) 15.059 3.591 ( 2.296 -3.977 2.008) 5.012 3.716 ( 4.139 -7.169 -3.478) 8.979 4.364 ( 0.696 -1.206 3.089) 3.389 4.480 ( 1.505 -2.607 -2.020) 3.625 6.006 ( -16.093 27.873 0.140) 32.185 6.012 ( -16.085 27.859 -0.114) 32.169 7.051 ( 3.525 -6.106 0.244) 7.054 7.059 ( 3.987 -6.906 -0.080) 7.975 8.156 ( 4.596 -7.961 2.679) 9.575 8.282 ( 1.271 -2.201 -3.444) 4.281 8.461 ( -1.091 1.889 2.028) 2.978 8.589 ( -0.230 0.398 -5.502) 5.521 9.016 ( 4.467 -7.738 2.546) 9.290 9.025 ( 5.326 -9.225 3.820) 11.316 10.325 ( -6.684 11.577 0.352) 13.372 10.506 ( -5.304 9.188 -8.964) 13.889 10.834 ( -2.401 4.158 6.745) 8.280 10.955 ( -0.220 0.381 -0.372) 0.576 13.708 ( 4.709 -8.156 0.526) 9.433 13.734 ( 1.956 -3.389 -0.564) 3.953 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -0.170 -0.295 0.178) 0.384 1.761 ( -0.314 -0.544 -0.245) 0.674 3.254 ( 3.744 6.485 2.454) 7.880 3.353 ( 5.835 10.107 -1.628) 11.783 3.524 ( -1.232 -2.134 1.017) 2.666 3.602 ( -3.949 -6.841 -2.511) 8.288 4.350 ( -0.500 -0.867 2.555) 2.744 4.451 ( -0.775 -1.342 -1.794) 2.371 6.378 ( 13.383 23.179 0.142) 26.766 6.384 ( 13.323 23.076 -0.122) 26.646 6.908 ( -7.978 -13.818 0.126) 15.957 6.911 ( -7.887 -13.661 -0.034) 15.774 8.059 ( 2.772 4.801 4.081) 6.884 8.258 ( 4.038 6.994 -4.554) 9.272 8.509 ( 0.321 0.555 -1.286) 1.437 8.613 ( -3.299 -5.714 -6.894) 9.542 8.904 ( -2.560 -4.435 5.099) 7.226 8.918 ( -4.079 -7.066 6.087) 10.179 10.474 ( 1.704 2.952 -2.228) 4.072 10.540 ( -0.235 -0.406 -4.747) 4.770 10.921 ( 3.379 5.853 2.955) 7.377 10.959 ( 0.290 0.503 1.330) 1.451 13.618 ( -2.368 -4.102 1.767) 5.055 13.699 ( -0.995 -1.723 -1.681) 2.605 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 0.000 -19.240) 19.240 0.742 ( 0.000 0.000 -19.240) 19.240 0.742 ( 0.000 0.000 19.240) 19.240 0.742 ( 0.000 0.000 19.240) 19.240 1.847 ( 0.000 0.000 -8.648) 8.648 1.847 ( 0.000 -0.000 -8.648) 8.648 1.847 ( 0.000 -0.000 8.648) 8.648 1.847 ( 0.000 -0.000 8.648) 8.648 1.860 ( -0.000 0.000 -47.956) 47.956 1.860 ( 0.000 0.000 47.956) 47.956 4.653 ( 0.000 0.000 -21.671) 21.671 4.653 ( 0.000 0.000 21.671) 21.671 6.990 ( 0.000 0.000 -0.619) 0.619 6.990 ( 0.000 -0.000 -0.619) 0.619 6.990 ( 0.000 0.000 0.619) 0.619 6.990 ( -0.000 0.000 0.619) 0.619 10.145 ( 0.000 -0.000 -0.626) 0.626 10.145 ( -0.000 -0.000 -0.626) 0.626 10.145 ( -0.000 0.000 0.626) 0.626 10.145 ( -0.000 0.000 0.626) 0.626 13.769 ( 0.000 0.000 -0.981) 0.981 13.769 ( 0.000 0.000 0.981) 0.981 14.624 ( 0.000 0.000 -0.315) 0.315 14.624 ( -0.000 0.000 0.315) 0.315 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 17.096 9.870 -13.885) 24.135 1.001 ( 17.096 9.870 13.885) 24.135 1.242 ( 25.793 14.892 -12.612) 32.344 1.242 ( 25.793 14.892 12.612) 32.344 1.890 ( 4.106 2.371 -38.620) 38.910 1.890 ( 4.106 2.371 38.620) 38.910 1.966 ( 10.261 5.924 -7.656) 14.106 1.966 ( 10.261 5.924 7.656) 14.106 2.227 ( 31.379 18.117 -3.858) 36.438 2.227 ( 31.379 18.117 3.858) 36.438 4.243 ( -18.171 -10.491 -5.609) 21.719 4.243 ( -18.171 -10.491 5.609) 21.719 7.049 ( 4.880 2.817 -0.359) 5.646 7.049 ( 4.880 2.817 0.359) 5.646 8.057 ( 58.694 33.887 -27.001) 72.955 8.057 ( 58.694 33.887 27.001) 72.955 9.972 ( -12.568 -7.256 -0.564) 14.523 9.972 ( -12.568 -7.256 0.564) 14.523 10.114 ( -2.528 -1.460 -0.573) 2.975 10.114 ( -2.528 -1.460 0.573) 2.975 13.740 ( -7.000 -4.042 -4.584) 9.292 13.740 ( -7.000 -4.042 4.584) 9.292 14.391 ( -12.237 -7.065 -2.168) 14.296 14.391 ( -12.237 -7.065 2.168) 14.296 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 14.147 8.167 -7.230) 17.863 1.387 ( 14.147 8.167 7.230) 17.863 1.627 ( 7.561 4.365 -24.063) 25.598 1.627 ( 7.561 4.365 24.063) 25.598 2.151 ( 17.629 10.178 -12.767) 24.029 2.151 ( 17.629 10.178 12.767) 24.029 2.331 ( 19.641 11.340 -4.300) 23.083 2.331 ( 19.641 11.340 4.300) 23.083 3.196 ( 45.244 26.121 -1.262) 52.258 3.196 ( 45.244 26.121 1.262) 52.258 3.995 ( -2.926 -1.689 -3.964) 5.209 3.995 ( -2.926 -1.689 3.964) 5.209 7.211 ( 8.409 4.855 -0.335) 9.715 7.211 ( 8.409 4.855 0.335) 9.715 8.951 ( 8.612 4.972 -7.261) 12.313 8.951 ( 8.612 4.972 7.261) 12.313 9.767 ( 2.781 1.606 -19.013) 19.282 9.767 ( 2.781 1.606 19.013) 19.282 10.032 ( -4.192 -2.420 -0.372) 4.855 10.032 ( -4.192 -2.420 0.372) 4.855 13.261 ( -29.307 -16.921 -14.834) 36.949 13.261 ( -29.307 -16.921 14.834) 36.949 14.341 ( 5.376 3.104 -13.973) 15.290 14.341 ( 5.376 3.104 13.973) 15.290 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 10.664 6.157 -3.076) 12.692 1.676 ( 10.664 6.157 3.076) 12.692 1.743 ( 3.654 2.110 -23.793) 24.164 1.743 ( 3.654 2.110 23.793) 24.164 2.605 ( 18.951 10.941 -0.791) 21.897 2.605 ( 18.951 10.941 0.791) 21.897 2.838 ( 21.830 12.604 -1.504) 25.252 2.838 ( 21.830 12.604 1.504) 25.252 3.902 ( 8.484 4.898 -5.807) 11.388 3.902 ( 8.484 4.898 5.807) 11.388 4.415 ( 42.154 24.338 -1.325) 48.694 4.415 ( 42.154 24.338 1.325) 48.694 7.431 ( 9.693 5.596 -1.177) 11.254 7.431 ( 9.693 5.596 1.177) 11.254 8.724 ( -16.970 -9.798 -6.105) 20.524 8.724 ( -16.970 -9.798 6.105) 20.524 9.926 ( -4.485 -2.589 -0.110) 5.180 9.926 ( -4.485 -2.589 0.110) 5.180 9.971 ( 6.873 3.968 -26.660) 27.816 9.971 ( 6.873 3.968 26.660) 27.816 12.526 ( -30.838 -17.804 -14.768) 38.549 12.526 ( -30.838 -17.804 14.768) 38.549 14.491 ( 5.697 3.289 -13.728) 15.223 14.491 ( 5.697 3.289 13.728) 15.223 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 2.210 1.276 -17.249) 17.437 1.814 ( 2.210 1.276 17.249) 17.437 1.907 ( 8.872 5.122 -1.200) 10.314 1.907 ( 8.872 5.122 1.200) 10.314 3.022 ( 16.048 9.266 -4.846) 19.154 3.022 ( 16.048 9.266 4.846) 19.154 3.331 ( 19.184 11.076 -0.383) 22.155 3.331 ( 19.184 11.076 0.383) 22.155 4.112 ( 10.306 5.950 -2.644) 12.191 4.112 ( 10.306 5.950 2.644) 12.191 5.411 ( 38.710 22.349 -0.596) 44.703 5.411 ( 38.710 22.349 0.596) 44.703 7.661 ( 9.588 5.535 -1.827) 11.221 7.661 ( 9.588 5.535 1.827) 11.221 8.355 ( -12.255 -7.075 -4.868) 14.964 8.355 ( -12.255 -7.075 4.868) 14.964 9.823 ( -4.187 -2.417 -0.981) 4.933 9.823 ( -4.187 -2.417 0.981) 4.933 10.015 ( -2.665 -1.538 -24.902) 25.091 10.015 ( -2.665 -1.538 24.902) 25.091 11.843 ( -25.927 -14.969 -13.604) 32.883 11.843 ( -25.927 -14.969 13.604) 32.883 14.578 ( 1.320 0.762 -10.275) 10.387 14.578 ( 1.320 0.762 10.275) 10.387 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.454 0.262 -10.576) 10.589 1.845 ( 0.454 0.262 10.576) 10.589 2.098 ( 7.164 4.136 -0.340) 8.279 2.098 ( 7.164 4.136 0.340) 8.279 3.371 ( 13.275 7.665 -7.360) 17.005 3.371 ( 13.275 7.665 7.360) 17.005 3.738 ( 14.902 8.603 -0.048) 17.207 3.738 ( 14.902 8.603 0.048) 17.207 4.361 ( 9.572 5.527 -1.863) 11.209 4.361 ( 9.572 5.527 1.863) 11.209 6.190 ( 25.963 14.990 -0.741) 29.989 6.190 ( 25.963 14.990 0.741) 29.989 7.892 ( 10.058 5.807 -2.256) 11.831 7.892 ( 10.058 5.807 2.256) 11.831 8.211 ( 1.233 0.712 -3.008) 3.328 8.211 ( 1.233 0.712 3.008) 3.328 9.718 ( -4.979 -2.875 -2.057) 6.106 9.718 ( -4.979 -2.875 2.057) 6.106 9.871 ( -8.975 -5.181 -21.542) 23.905 9.871 ( -8.975 -5.181 21.542) 23.905 11.326 ( -17.030 -9.832 -11.181) 22.621 11.326 ( -17.030 -9.832 11.181) 22.621 14.550 ( -3.526 -2.036 -7.640) 8.657 14.550 ( -3.526 -2.036 7.640) 8.657 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -0.442 -0.255 -5.765) 5.788 1.843 ( -0.442 -0.255 5.765) 5.788 2.245 ( 5.089 2.938 -0.174) 5.879 2.245 ( 5.089 2.938 0.174) 5.879 3.644 ( 9.464 5.464 -7.628) 13.327 3.644 ( 9.464 5.464 7.628) 13.327 4.036 ( 10.117 5.841 -0.010) 11.682 4.036 ( 10.117 5.841 0.010) 11.682 4.529 ( 4.324 2.497 -4.959) 7.037 4.529 ( 4.324 2.497 4.959) 7.037 6.652 ( 14.102 8.142 -3.475) 16.650 6.652 ( 14.102 8.142 3.475) 16.650 8.144 ( 11.152 6.439 -2.703) 13.158 8.144 ( 11.152 6.439 2.703) 13.158 8.404 ( 13.260 7.655 -1.247) 15.362 8.404 ( 13.260 7.655 1.247) 15.362 9.576 ( -7.001 -4.042 -2.905) 8.590 9.576 ( -7.001 -4.042 2.905) 8.590 9.611 ( -12.324 -7.115 -13.964) 19.937 9.611 ( -12.324 -7.115 13.964) 19.937 11.041 ( -7.180 -4.145 -6.089) 10.286 11.041 ( -7.180 -4.145 6.089) 10.286 14.425 ( -6.463 -3.731 -6.657) 10.000 14.425 ( -6.463 -3.731 6.657) 10.000 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -0.411 -0.237 -4.470) 4.495 1.832 ( -0.411 -0.237 4.470) 4.495 2.337 ( 2.650 1.530 -0.355) 3.080 2.337 ( 2.650 1.530 0.355) 3.080 3.812 ( 4.574 2.641 -7.278) 8.993 3.812 ( 4.574 2.641 7.278) 8.993 4.217 ( 5.127 2.960 -0.002) 5.920 4.217 ( 5.127 2.960 0.002) 5.920 4.579 ( 0.491 0.283 -6.099) 6.125 4.579 ( 0.491 0.283 6.099) 6.125 6.912 ( 7.967 4.600 -6.770) 11.423 6.912 ( 7.967 4.600 6.770) 11.423 8.404 ( 9.827 5.673 -3.249) 11.803 8.404 ( 9.827 5.673 3.249) 11.803 8.741 ( 13.568 7.834 -1.127) 15.708 8.741 ( 13.568 7.834 1.127) 15.708 9.316 ( -12.038 -6.950 -6.446) 15.322 9.316 ( -12.038 -6.950 6.446) 15.322 9.396 ( -7.439 -4.295 -3.216) 9.172 9.396 ( -7.439 -4.295 3.216) 9.172 10.954 ( -1.104 -0.637 -1.503) 1.971 10.954 ( -1.104 -0.637 1.503) 1.971 14.275 ( -5.336 -3.081 -6.771) 9.155 14.275 ( -5.336 -3.081 6.771) 9.155 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 0.000 0.000 -4.786) 4.786 1.826 ( 0.000 0.000 4.786) 4.786 2.369 ( 0.000 0.000 -0.413) 0.413 2.369 ( 0.000 0.000 0.413) 0.413 3.865 ( 0.000 0.000 -7.083) 7.083 3.865 ( 0.000 0.000 7.083) 7.083 4.278 ( 0.000 0.000 -0.011) 0.011 4.278 ( 0.000 0.000 0.011) 0.011 4.581 ( 0.000 0.000 -6.232) 6.232 4.581 ( 0.000 0.000 6.232) 6.232 7.012 ( 0.000 0.000 -8.385) 8.385 7.012 ( 0.000 0.000 8.385) 8.385 8.541 ( 0.000 0.000 -3.586) 3.586 8.541 ( 0.000 0.000 3.586) 3.586 8.996 ( -0.000 -0.000 -7.228) 7.228 8.996 ( 0.000 0.000 7.228) 7.228 9.078 ( 0.000 0.000 -8.824) 8.824 9.078 ( 0.000 0.000 8.824) 8.824 9.288 ( 0.000 0.000 -3.124) 3.124 9.288 ( 0.000 0.000 3.124) 3.124 10.947 ( 0.000 0.000 -0.433) 0.433 10.947 ( 0.000 0.000 0.433) 0.433 14.206 ( 0.000 0.000 -6.992) 6.992 14.206 ( 0.000 0.000 6.992) 6.992 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 9.297 16.103 -8.712) 20.534 1.302 ( 9.297 16.103 8.712) 20.534 1.564 ( 6.485 11.232 -20.481) 24.242 1.564 ( 6.485 11.232 20.481) 24.242 2.044 ( 8.275 14.334 -19.746) 25.765 2.044 ( 8.275 14.334 19.746) 25.765 2.225 ( 10.890 18.862 -5.248) 22.404 2.225 ( 10.890 18.862 5.248) 22.404 2.899 ( 25.227 43.695 -1.303) 50.471 2.899 ( 25.227 43.695 1.303) 50.471 4.026 ( -4.050 -7.014 -3.828) 8.958 4.026 ( -4.050 -7.014 3.828) 8.958 7.166 ( 4.774 8.268 -0.169) 9.549 7.166 ( 4.774 8.268 0.169) 9.549 8.839 ( 15.154 26.247 -17.431) 34.962 8.839 ( 15.154 26.247 17.431) 34.962 9.771 ( -3.777 -6.542 -10.557) 12.982 9.771 ( -3.777 -6.542 10.557) 12.982 10.062 ( -1.981 -3.431 -0.562) 4.001 10.062 ( -1.981 -3.431 0.562) 4.001 13.442 ( -14.918 -25.839 -13.732) 32.845 13.442 ( -14.918 -25.839 13.732) 32.845 14.310 ( 1.385 2.399 -12.140) 12.452 14.310 ( 1.385 2.399 12.140) 12.452 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 8.308 11.927 -4.149) 15.115 1.604 ( 8.308 11.927 4.149) 15.115 1.707 ( 3.324 3.429 -25.140) 25.590 1.707 ( 3.324 3.429 25.140) 25.590 2.432 ( 14.865 16.005 -3.530) 22.126 2.432 ( 14.865 16.005 3.530) 22.126 2.694 ( 15.929 22.823 -2.232) 27.921 2.694 ( 15.929 22.823 2.232) 27.921 3.780 ( 18.338 19.847 -4.469) 27.389 3.780 ( 18.338 19.847 4.469) 27.389 4.093 ( 19.221 20.810 -1.249) 28.356 4.093 ( 19.221 20.810 1.249) 28.356 7.373 ( 6.995 10.580 -1.092) 12.730 7.373 ( 6.995 10.580 1.092) 12.730 8.857 ( -11.275 -13.302 -5.423) 18.262 8.857 ( -11.275 -13.302 5.423) 18.262 9.867 ( 6.645 4.993 -22.094) 23.606 9.867 ( 6.645 4.993 22.094) 23.606 9.991 ( -2.143 -0.362 -4.671) 5.152 9.991 ( -2.143 -0.362 4.671) 5.152 12.799 ( -23.841 -26.361 -15.358) 38.720 12.799 ( -23.841 -26.361 15.358) 38.720 14.423 ( 5.037 4.101 -14.250) 15.661 14.423 ( 5.037 4.101 14.250) 15.661 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 2.599 1.998 -19.630) 19.902 1.785 ( 2.599 1.998 19.630) 19.902 1.855 ( 6.760 10.716 -2.042) 12.834 1.855 ( 6.760 10.716 2.042) 12.834 2.847 ( 14.948 12.015 -3.031) 19.416 2.847 ( 14.948 12.015 3.031) 19.416 3.211 ( 14.837 22.664 -0.711) 27.097 3.211 ( 14.837 22.664 0.711) 27.097 4.016 ( 7.635 6.733 -4.519) 11.137 4.016 ( 7.635 6.733 4.519) 11.137 5.007 ( 36.209 31.569 -0.961) 48.048 5.007 ( 36.209 31.569 0.961) 48.048 7.614 ( 6.666 11.861 -2.020) 13.755 7.614 ( 6.666 11.861 2.020) 13.755 8.469 ( -12.713 -14.313 -5.621) 19.952 8.469 ( -12.713 -14.313 5.621) 19.952 9.869 ( -3.044 -1.856 -1.290) 3.791 9.869 ( -3.044 -1.856 1.290) 3.791 10.024 ( 0.402 0.085 -23.814) 23.818 10.024 ( 0.402 0.085 23.814) 23.818 12.115 ( -24.307 -21.182 -14.467) 35.339 12.115 ( -24.307 -21.182 14.467) 35.339 14.525 ( 3.647 -0.419 -11.323) 11.903 14.525 ( 3.647 -0.419 11.323) 11.903 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 1.238 0.424 -13.178) 13.243 1.832 ( 1.238 0.424 13.178) 13.243 2.070 ( 4.986 10.434 -0.745) 11.588 2.070 ( 4.986 10.434 0.745) 11.588 3.209 ( 13.735 8.741 -6.680) 17.598 3.209 ( 13.735 8.741 6.680) 17.598 3.669 ( 10.958 21.081 -0.111) 23.759 3.669 ( 10.958 21.081 0.111) 23.759 4.252 ( 9.644 7.350 -0.334) 12.130 4.252 ( 9.644 7.350 0.334) 12.130 5.889 ( 29.240 23.459 -0.244) 37.489 5.889 ( 29.240 23.459 0.244) 37.489 7.847 ( 5.808 11.602 -2.672) 13.247 7.847 ( 5.808 11.602 2.672) 13.247 8.192 ( -3.436 -7.893 -3.792) 9.407 8.192 ( -3.436 -7.893 3.792) 9.407 9.788 ( -4.852 -0.641 -3.027) 5.755 9.788 ( -4.852 -0.641 3.027) 5.755 9.955 ( -5.271 -4.185 -21.907) 22.918 9.955 ( -5.271 -4.185 21.907) 22.918 11.532 ( -19.521 -14.676 -13.086) 27.708 11.532 ( -19.521 -14.676 13.086) 27.708 14.534 ( 0.478 -5.199 -8.177) 9.701 14.534 ( 0.478 -5.199 8.177) 9.701 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 0.092 -0.613 -7.434) 7.459 1.841 ( 0.092 -0.613 7.434) 7.459 2.244 ( 2.767 9.848 -0.228) 10.232 2.244 ( 2.767 9.848 0.228) 10.232 3.513 ( 11.511 5.999 -7.617) 15.050 3.513 ( 11.511 5.999 7.617) 15.050 4.029 ( 6.092 19.057 -0.067) 20.008 4.029 ( 6.092 19.057 0.067) 20.008 4.467 ( 6.521 4.753 -3.561) 8.820 4.467 ( 6.521 4.753 3.561) 8.820 6.491 ( 16.615 14.108 -1.510) 21.849 6.491 ( 16.615 14.108 1.510) 21.849 8.060 ( 7.907 7.433 -2.854) 11.221 8.060 ( 7.907 7.433 2.854) 11.221 8.239 ( 10.160 4.170 -1.729) 11.118 8.239 ( 10.160 4.170 1.729) 11.118 9.662 ( -7.392 -3.716 -7.652) 11.270 9.662 ( -7.392 -3.716 7.652) 11.270 9.776 ( -10.349 -2.138 -12.404) 16.295 9.776 ( -10.349 -2.138 12.404) 16.295 11.142 ( -10.886 -7.941 -9.307) 16.376 11.142 ( -10.886 -7.941 9.307) 16.376 14.442 ( -2.573 -8.265 -6.508) 10.829 14.442 ( -2.573 -8.265 6.508) 10.829 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -0.183 -0.891 -4.377) 4.470 1.831 ( -0.183 -0.891 4.377) 4.470 2.368 ( 0.227 8.837 -0.205) 8.842 2.368 ( 0.227 8.837 0.205) 8.842 3.731 ( 7.528 2.883 -7.293) 10.870 3.731 ( 7.528 2.883 7.293) 10.870 4.277 ( 1.029 16.959 -0.107) 16.990 4.277 ( 1.029 16.959 0.107) 16.990 4.567 ( 1.333 1.561 -5.455) 5.828 4.567 ( 1.333 1.561 5.455) 5.828 6.821 ( 9.136 8.105 -4.381) 12.975 6.821 ( 9.136 8.105 4.381) 12.975 8.294 ( 9.682 5.747 -3.564) 11.810 8.294 ( 9.682 5.747 3.564) 11.810 8.551 ( 15.767 7.353 -0.932) 17.422 8.551 ( 15.767 7.353 0.932) 17.422 9.451 ( -9.399 -6.354 -8.606) 14.240 9.451 ( -9.399 -6.354 8.606) 14.240 9.560 ( -13.406 1.396 -4.230) 14.126 9.560 ( -13.406 1.396 4.230) 14.126 10.971 ( -2.903 -2.768 -3.947) 5.627 10.971 ( -2.903 -2.768 3.947) 5.627 14.294 ( -3.421 -8.615 -6.210) 11.158 14.294 ( -3.421 -8.615 6.210) 11.158 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.128 -0.743 -4.393) 4.457 1.821 ( 0.128 -0.743 4.393) 4.457 2.432 ( -2.494 7.473 -0.281) 7.884 2.432 ( -2.494 7.473 0.281) 7.884 3.838 ( 2.937 -0.070 -6.919) 7.516 3.838 ( 2.937 -0.070 6.919) 7.516 4.413 ( -4.717 15.390 -0.237) 16.099 4.413 ( -4.717 15.390 0.237) 16.099 4.573 ( -0.311 -0.513 -5.766) 5.797 4.573 ( -0.311 -0.513 5.766) 5.797 6.999 ( 3.433 3.686 -6.924) 8.562 6.999 ( 3.433 3.686 6.924) 8.562 8.479 ( 5.832 0.779 -4.212) 7.236 8.479 ( 5.832 0.779 4.213) 7.236 8.884 ( 13.941 2.500 -2.362) 14.359 8.884 ( 13.941 2.500 2.362) 14.359 9.235 ( -12.411 3.162 -1.867) 12.943 9.235 ( -12.411 3.162 1.867) 12.943 9.350 ( -8.345 -0.305 -1.750) 8.532 9.350 ( -8.345 -0.305 1.750) 8.532 10.940 ( 0.300 -0.755 -0.648) 1.039 10.940 ( 0.300 -0.755 0.648) 1.039 14.177 ( -0.265 -6.187 -6.469) 8.955 14.177 ( -0.265 -6.187 6.469) 8.955 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 1.633 2.829 -20.791) 21.046 1.771 ( 1.633 2.829 20.791) 21.046 1.856 ( 7.109 12.313 -2.161) 14.381 1.856 ( 7.109 12.313 2.161) 14.381 2.770 ( 9.343 16.183 -2.282) 18.826 2.770 ( 9.343 16.183 2.282) 18.826 3.209 ( 14.925 25.851 -0.917) 29.865 3.209 ( 14.925 25.851 0.917) 29.865 3.982 ( 4.680 8.106 -5.257) 10.735 3.982 ( 4.680 8.106 5.257) 10.735 4.834 ( 23.994 41.558 -1.070) 47.999 4.834 ( 23.994 41.558 1.070) 47.999 7.624 ( 7.554 13.084 -2.340) 15.288 7.624 ( 7.554 13.084 2.340) 15.288 8.509 ( -10.582 -18.329 -5.953) 21.986 8.509 ( -10.582 -18.329 5.953) 21.986 9.887 ( -0.554 -0.959 -2.538) 2.770 9.887 ( -0.554 -0.959 2.538) 2.770 10.018 ( 0.183 0.316 -21.330) 21.333 10.018 ( 0.183 0.316 21.330) 21.333 12.230 ( -16.113 -27.908 -15.042) 35.563 12.230 ( -16.113 -27.908 15.042) 35.563 14.483 ( 0.724 1.253 -11.432) 11.523 14.483 ( 0.724 1.253 11.432) 11.523 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 1.111 1.032 -14.668) 14.747 1.817 ( 1.111 1.032 14.668) 14.747 2.103 ( 5.809 12.923 -1.200) 14.220 2.103 ( 5.809 12.923 1.200) 14.220 3.089 ( 10.530 11.357 -6.177) 16.674 3.089 ( 10.530 11.357 6.177) 16.674 3.722 ( 12.143 25.866 -0.203) 28.575 3.722 ( 12.143 25.866 0.203) 28.575 4.182 ( 7.392 9.130 -1.904) 11.901 4.182 ( 7.392 9.130 1.904) 11.901 5.673 ( 25.748 32.345 -0.867) 41.351 5.673 ( 25.748 32.345 0.867) 41.351 7.879 ( 5.221 11.686 -3.553) 13.283 7.879 ( 5.221 11.686 3.553) 13.283 8.178 ( -6.413 -11.748 -4.192) 14.026 8.178 ( -6.413 -11.748 4.192) 14.026 9.868 ( -2.743 1.868 -3.588) 4.887 9.868 ( -2.743 1.868 3.588) 4.887 9.967 ( -2.047 -5.331 -21.372) 22.122 9.967 ( -2.047 -5.331 21.372) 22.122 11.684 ( -16.586 -20.120 -14.556) 29.863 11.684 ( -16.586 -20.120 14.556) 29.863 14.467 ( -0.265 -5.184 -8.064) 9.590 14.467 ( -0.265 -5.184 8.064) 9.590 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 0.256 -0.481 -8.818) 8.835 1.831 ( 0.256 -0.481 8.818) 8.835 2.321 ( 3.164 13.553 -0.640) 13.932 2.321 ( 3.164 13.553 0.640) 13.932 3.377 ( 10.747 7.434 -7.600) 15.117 3.377 ( 10.747 7.434 7.600) 15.117 4.153 ( 6.743 23.866 -0.430) 24.804 4.153 ( 6.743 23.866 0.430) 24.804 4.410 ( 7.309 8.849 -2.106) 11.669 4.410 ( 7.309 8.849 2.106) 11.669 6.360 ( 18.464 21.994 -0.194) 28.717 6.360 ( 18.464 21.994 0.194) 28.717 7.943 ( 4.288 -5.964 -0.999) 7.413 7.943 ( 4.288 -5.964 0.999) 7.413 8.202 ( 5.049 11.788 -1.161) 12.876 8.202 ( 5.049 11.788 1.161) 12.876 9.752 ( -7.694 -5.994 -15.153) 18.021 9.752 ( -7.694 -5.994 15.153) 18.021 9.913 ( -3.616 3.718 -6.931) 8.657 9.913 ( -3.616 3.718 6.931) 8.657 11.251 ( -12.515 -12.429 -12.591) 21.671 11.251 ( -12.515 -12.429 12.591) 21.671 14.372 ( -1.278 -10.034 -5.846) 11.683 14.372 ( -1.278 -10.034 5.846) 11.683 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.128 -1.163 -4.555) 4.702 1.822 ( -0.128 -1.163 4.555) 4.702 2.490 ( -0.066 13.545 -0.310) 13.549 2.490 ( -0.066 13.545 0.310) 13.549 3.613 ( 8.982 3.591 -7.261) 12.095 3.613 ( 8.982 3.591 7.261) 12.095 4.422 ( 2.846 11.125 -1.265) 11.552 4.422 ( 2.846 11.125 1.265) 11.552 4.623 ( 1.264 17.704 -2.981) 17.997 4.623 ( 1.264 17.704 2.981) 17.997 6.768 ( 8.453 12.696 -1.374) 15.314 6.768 ( 8.453 12.696 1.374) 15.314 8.085 ( 15.302 -2.592 -2.402) 15.705 8.085 ( 15.302 -2.592 2.402) 15.705 8.436 ( 7.301 10.969 -1.488) 13.261 8.436 ( 7.301 10.969 1.488) 13.261 9.527 ( -8.009 -8.541 -11.989) 16.757 9.527 ( -8.009 -8.541 11.989) 16.757 9.853 ( -11.392 9.259 -4.070) 15.234 9.853 ( -11.392 9.259 4.070) 15.234 10.999 ( -5.143 -5.913 -7.897) 11.125 10.999 ( -5.143 -5.913 7.897) 11.125 14.228 ( -1.667 -11.865 -4.983) 12.976 14.228 ( -1.667 -11.865 4.983) 12.976 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 0.087 -1.210 -3.411) 3.620 1.808 ( 0.087 -1.210 3.411) 3.620 2.595 ( -3.384 12.765 -0.132) 13.207 2.595 ( -3.384 12.765 0.132) 13.207 3.762 ( 5.471 0.099 -6.592) 8.567 3.762 ( 5.471 0.099 6.592) 8.567 4.512 ( 1.813 0.426 -4.425) 4.801 4.512 ( 1.813 0.426 4.425) 4.801 4.793 ( -7.716 25.105 -0.936) 26.281 4.793 ( -7.716 25.105 0.936) 26.281 6.979 ( 4.461 6.976 -3.485) 8.984 6.979 ( 4.461 6.976 3.485) 8.984 8.338 ( 12.522 -0.612 -4.026) 13.167 8.338 ( 12.522 -0.612 4.026) 13.167 8.659 ( 9.521 0.625 -0.283) 9.546 8.659 ( 9.521 0.625 0.283) 9.546 9.333 ( -4.181 -5.458 -5.245) 8.648 9.333 ( -4.181 -5.458 5.245) 8.648 9.704 ( -17.315 13.543 -2.300) 22.102 9.704 ( -17.315 13.543 2.300) 22.102 10.924 ( 0.002 -1.829 -3.217) 3.701 10.924 ( 0.002 -1.829 3.217) 3.701 14.091 ( -0.045 -10.543 -4.937) 11.641 14.091 ( -0.045 -10.543 4.937) 11.641 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 0.567 -0.981 -3.751) 3.918 1.803 ( 0.567 -0.981 3.751) 3.918 2.630 ( -6.533 11.315 -0.055) 13.066 2.630 ( -6.533 11.315 0.055) 13.066 3.810 ( 1.484 -2.570 -6.316) 6.979 3.810 ( 1.484 -2.570 6.316) 6.979 4.527 ( 1.197 -2.074 -5.361) 5.872 4.527 ( 1.197 -2.074 5.361) 5.872 4.854 ( -14.202 24.598 -0.189) 28.404 4.854 ( -14.202 24.598 0.189) 28.404 7.059 ( -1.255 2.173 -4.641) 5.276 7.059 ( -1.255 2.173 4.641) 5.276 8.458 ( 1.413 -2.447 -4.620) 5.416 8.458 ( 1.413 -2.447 4.620) 5.416 8.744 ( 6.847 -11.859 -1.920) 13.828 8.744 ( 6.847 -11.859 1.920) 13.828 9.283 ( 1.440 -2.494 -1.632) 3.311 9.283 ( 1.440 -2.494 1.632) 3.311 9.593 ( -12.990 22.499 -1.105) 26.003 9.593 ( -12.990 22.499 1.105) 26.003 10.921 ( 0.615 -1.066 -1.527) 1.961 10.921 ( 0.615 -1.066 1.527) 1.961 14.033 ( 4.336 -7.510 -5.030) 10.025 14.033 ( 4.336 -7.510 5.030) 10.025 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -0.084 -0.146 -9.359) 9.361 1.826 ( -0.084 -0.146 9.359) 9.361 2.370 ( 7.296 12.636 -0.920) 14.620 2.370 ( 7.296 12.636 0.920) 14.620 3.313 ( 5.997 10.388 -7.646) 14.225 3.313 ( 5.997 10.388 7.646) 14.225 4.221 ( 11.309 19.588 -0.885) 22.636 4.221 ( 11.309 19.588 0.885) 22.636 4.394 ( 7.735 13.398 -1.706) 15.564 4.394 ( 7.735 13.398 1.706) 15.564 6.305 ( 16.185 28.034 -0.814) 32.381 6.305 ( 16.185 28.034 0.814) 32.381 7.865 ( -4.318 -7.479 -0.434) 8.647 7.865 ( -4.318 -7.479 0.434) 8.647 8.225 ( 6.589 11.412 -2.299) 13.377 8.225 ( 6.589 11.412 2.299) 13.377 9.793 ( -5.679 -9.837 -19.403) 22.483 9.793 ( -5.679 -9.837 19.403) 22.483 9.966 ( 3.331 5.769 -3.346) 7.455 9.966 ( 3.331 5.769 3.346) 7.455 11.304 ( -9.491 -16.438 -14.118) 23.656 11.304 ( -9.491 -16.438 14.118) 23.656 14.324 ( -4.765 -8.254 -5.378) 10.943 14.324 ( -4.765 -8.254 5.378) 10.943 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -0.362 -1.074 -4.857) 4.988 1.814 ( -0.362 -1.074 4.857) 4.988 2.609 ( 3.797 13.968 -0.730) 14.493 2.609 ( 3.797 13.968 0.730) 14.493 3.510 ( 6.746 5.400 -7.363) 11.353 3.510 ( 6.746 5.400 7.363) 11.353 4.433 ( 2.869 4.273 -1.594) 5.388 4.433 ( 2.869 4.273 1.594) 5.388 4.794 ( 8.964 26.708 -1.318) 28.203 4.794 ( 8.964 26.708 1.318) 28.203 6.776 ( 9.015 17.757 -0.405) 19.919 6.776 ( 9.015 17.757 0.405) 19.919 7.816 ( 7.399 -4.273 -2.045) 8.786 7.816 ( 7.399 -4.273 2.045) 8.786 8.446 ( 5.000 10.000 -3.547) 11.730 8.446 ( 5.000 10.000 3.547) 11.730 9.563 ( -7.344 -10.975 -14.442) 19.570 9.563 ( -7.344 -10.975 14.442) 19.570 10.086 ( -1.147 11.207 -4.406) 12.096 10.086 ( -1.147 11.207 4.406) 12.096 11.025 ( -6.317 -9.342 -11.812) 16.331 11.025 ( -6.317 -9.342 11.812) 16.331 14.145 ( -3.511 -11.433 -3.715) 12.524 14.145 ( -3.511 -11.433 3.715) 12.524 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -0.203 -1.321 -2.325) 2.682 1.796 ( -0.203 -1.321 2.325) 2.682 2.784 ( -0.892 14.636 -0.612) 14.676 2.784 ( -0.892 14.636 0.612) 14.676 3.657 ( 6.037 0.599 -6.273) 8.726 3.657 ( 6.037 0.599 6.273) 8.726 4.480 ( 1.116 -0.745 -3.500) 3.748 4.480 ( 1.116 -0.745 3.500) 3.748 5.175 ( -0.289 30.543 -0.672) 30.551 5.175 ( -0.289 30.543 0.672) 30.551 7.000 ( 2.252 9.128 -0.461) 9.413 7.000 ( 2.252 9.128 0.461) 9.413 8.024 ( 17.353 -2.366 -3.338) 17.829 8.024 ( 17.353 -2.366 3.338) 17.829 8.590 ( 2.556 3.474 -3.443) 5.518 8.590 ( 2.556 3.474 3.443) 5.518 9.334 ( -5.246 -9.937 -7.779) 13.667 9.334 ( -5.246 -9.937 7.779) 13.667 10.118 ( -10.398 14.833 -3.255) 18.404 10.118 ( -10.398 14.833 3.255) 18.404 10.902 ( -0.502 -3.176 -7.161) 7.850 10.902 ( -0.502 -3.176 7.161) 7.850 13.981 ( -1.133 -11.578 -2.841) 11.975 13.981 ( -1.133 -11.578 2.841) 11.975 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 0.296 -1.170 -2.511) 2.786 1.783 ( 0.296 -1.170 2.511) 2.786 2.875 ( -5.502 13.973 -0.615) 15.030 2.875 ( -5.502 13.973 0.615) 15.030 3.734 ( 3.829 -2.864 -5.421) 7.229 3.734 ( 3.829 -2.864 5.421) 7.229 4.479 ( 1.139 -2.540 -4.296) 5.119 4.479 ( 1.139 -2.540 4.296) 5.119 5.388 ( -11.647 30.866 -0.259) 32.991 5.388 ( -11.647 30.866 0.259) 32.991 7.088 ( 0.911 2.847 -1.499) 3.344 7.088 ( 0.911 2.847 1.499) 3.344 8.302 ( 14.476 -2.703 -2.911) 15.011 8.302 ( 14.476 -2.703 2.911) 15.011 8.579 ( -1.645 -6.149 -2.678) 6.906 8.579 ( -1.645 -6.149 2.678) 6.906 9.207 ( 0.993 -6.973 -2.402) 7.442 9.207 ( 0.993 -6.973 2.402) 7.442 10.063 ( -13.334 18.560 -3.290) 23.089 10.063 ( -13.334 18.560 3.290) 23.089 10.900 ( 0.836 -0.184 -3.743) 3.839 10.900 ( 0.836 -0.184 3.743) 3.839 13.881 ( 2.449 -9.432 -2.451) 10.048 13.881 ( 2.449 -9.432 2.451) 10.048 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -0.660 -1.144 -1.798) 2.231 1.791 ( -0.660 -1.144 1.798) 2.231 2.878 ( 6.782 11.747 -0.980) 13.599 2.878 ( 6.782 11.747 0.980) 13.599 3.596 ( 1.715 2.970 -6.240) 7.120 3.596 ( 1.715 2.970 6.240) 7.120 4.465 ( -0.149 -0.259 -2.948) 2.963 4.465 ( -0.149 -0.259 2.948) 2.963 5.348 ( 14.905 25.816 -0.584) 29.816 5.348 ( 14.905 25.816 0.584) 29.816 7.047 ( 4.292 7.435 -0.328) 8.591 7.047 ( 4.292 7.435 0.328) 8.591 7.821 ( 3.270 5.664 -3.892) 7.610 7.821 ( 3.270 5.664 3.892) 7.610 8.590 ( 2.220 3.846 -4.626) 6.412 8.590 ( 2.220 3.846 4.626) 6.412 9.328 ( -6.532 -11.314 -8.883) 15.798 9.328 ( -6.532 -11.314 8.883) 15.798 10.302 ( 4.586 7.942 -4.015) 10.012 10.302 ( 4.586 7.942 4.015) 10.012 10.886 ( -1.974 -3.420 -9.979) 10.732 10.886 ( -1.974 -3.420 9.979) 10.732 13.925 ( -5.411 -9.372 -1.720) 10.958 13.925 ( -5.411 -9.372 1.720) 10.958 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -0.221 -1.048 -0.884) 1.389 1.771 ( -0.221 -1.048 0.884) 1.389 3.075 ( 0.374 13.254 -1.358) 13.329 3.075 ( 0.374 13.254 1.358) 13.329 3.636 ( 2.685 -2.640 -4.666) 5.996 3.636 ( 2.685 -2.640 4.666) 5.996 4.444 ( -0.227 -2.267 -3.361) 4.060 4.444 ( -0.227 -2.267 3.361) 4.060 5.810 ( 2.975 30.335 -0.310) 30.482 5.810 ( 2.975 30.335 0.310) 30.482 7.090 ( -0.858 -1.925 -0.007) 2.108 7.090 ( -0.858 -1.925 0.007) 2.108 8.030 ( 12.479 3.772 -4.538) 13.804 8.030 ( 12.479 3.772 4.538) 13.804 8.594 ( -2.829 -2.392 -4.555) 5.872 8.594 ( -2.829 -2.392 4.555) 5.872 9.129 ( -2.662 -9.603 -3.576) 10.588 9.129 ( -2.662 -9.603 3.576) 10.588 10.377 ( -4.684 8.601 -4.167) 10.643 10.377 ( -4.684 8.601 4.167) 10.643 10.890 ( 1.588 2.364 -5.448) 6.148 10.890 ( 1.588 2.364 5.448) 6.148 13.774 ( -1.225 -8.102 -0.025) 8.195 13.774 ( -1.225 -8.102 0.025) 8.195 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.421 -0.730 -1.386) 1.622 1.763 ( 0.421 -0.730 1.386) 1.622 3.149 ( -6.963 12.060 -1.601) 14.017 3.149 ( -6.963 12.060 1.601) 14.017 3.645 ( 3.203 -5.548 -3.697) 7.397 3.645 ( 3.203 -5.548 3.697) 7.397 4.428 ( 1.193 -2.066 -3.423) 4.173 4.428 ( 1.193 -2.066 3.423) 4.173 6.009 ( -16.088 27.865 -0.182) 32.177 6.009 ( -16.088 27.865 0.182) 32.177 7.056 ( 3.780 -6.547 -0.232) 7.563 7.056 ( 3.780 -6.547 0.232) 7.563 8.217 ( 2.877 -4.983 -3.545) 6.758 8.217 ( 2.877 -4.983 3.545) 6.758 8.504 ( 0.117 -0.203 -3.223) 3.231 8.504 ( 0.117 -0.203 3.223) 3.231 9.056 ( 4.038 -6.993 -0.785) 8.113 9.056 ( 4.038 -6.993 0.785) 8.113 10.371 ( -5.735 9.933 -5.058) 12.536 10.371 ( -5.735 9.933 5.058) 12.536 10.926 ( -1.441 2.496 -3.134) 4.258 10.926 ( -1.441 2.496 3.134) 4.258 13.721 ( 3.320 -5.750 -0.770) 6.685 13.721 ( 3.320 -5.750 0.770) 6.685 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -0.231 -0.401 -0.300) 0.551 1.755 ( -0.231 -0.401 0.300) 0.551 3.309 ( 4.862 8.421 -3.009) 10.178 3.309 ( 4.862 8.421 3.009) 10.178 3.554 ( -2.635 -4.564 -2.260) 5.735 3.554 ( -2.635 -4.564 2.260) 5.735 4.405 ( -0.672 -1.165 -2.966) 3.257 4.405 ( -0.672 -1.165 2.966) 3.257 6.381 ( 13.345 23.115 -0.189) 26.692 6.381 ( 13.345 23.115 0.189) 26.692 6.910 ( -7.926 -13.728 -0.114) 15.852 6.910 ( -7.926 -13.728 0.114) 15.852 8.156 ( 3.535 6.123 -5.901) 9.209 8.156 ( 3.535 6.123 5.901) 9.209 8.520 ( -2.128 -3.686 -2.844) 5.118 8.520 ( -2.128 -3.686 2.844) 5.119 8.970 ( -2.724 -4.718 -0.862) 5.516 8.970 ( -2.724 -4.718 0.862) 5.516 10.467 ( 0.777 1.346 -2.064) 2.584 10.467 ( 0.777 1.346 2.064) 2.584 10.963 ( 1.684 2.916 -1.103) 3.543 10.963 ( 1.684 2.916 1.103) 3.543 13.659 ( -1.658 -2.872 -2.436) 4.115 13.659 ( -1.658 -2.872 2.436) 4.115 =================== 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 3/24576 10.0 1763.384 1763.384 996.341 0.000 -0.000 -0.000 3/24576 20.0 241.309 241.309 245.459 0.000 -0.000 -0.000 3/24576 30.0 106.516 106.516 102.018 0.000 -0.000 -0.000 3/24576 40.0 73.328 73.328 59.651 0.000 -0.000 -0.000 3/24576 50.0 57.630 57.630 41.299 0.000 -0.000 -0.000 3/24576 60.0 47.246 47.246 31.343 0.000 -0.000 -0.000 3/24576 70.0 39.624 39.624 25.146 0.000 -0.000 -0.000 3/24576 80.0 33.835 33.835 20.939 0.000 -0.000 -0.000 3/24576 90.0 29.353 29.353 17.910 0.000 -0.000 -0.000 3/24576 100.0 25.825 25.825 15.636 0.000 -0.000 -0.000 3/24576 110.0 23.003 23.003 13.872 0.000 -0.000 -0.000 3/24576 120.0 20.710 20.710 12.468 0.000 -0.000 -0.000 3/24576 130.0 18.819 18.819 11.325 0.000 -0.000 -0.000 3/24576 140.0 17.239 17.239 10.377 0.000 -0.000 -0.000 3/24576 150.0 15.902 15.902 9.579 0.000 -0.000 -0.000 3/24576 160.0 14.757 14.757 8.898 0.000 -0.000 -0.000 3/24576 170.0 13.767 13.767 8.310 0.000 -0.000 -0.000 3/24576 180.0 12.903 12.903 7.797 0.000 -0.000 -0.000 3/24576 190.0 12.143 12.143 7.346 0.000 -0.000 -0.000 3/24576 200.0 11.468 11.468 6.945 0.000 -0.000 -0.000 3/24576 210.0 10.866 10.866 6.587 0.000 -0.000 -0.000 3/24576 220.0 10.325 10.325 6.265 0.000 -0.000 -0.000 3/24576 230.0 9.837 9.837 5.973 0.000 -0.000 -0.000 3/24576 240.0 9.393 9.393 5.709 0.000 -0.000 -0.000 3/24576 250.0 8.989 8.989 5.467 0.000 -0.000 -0.000 3/24576 260.0 8.618 8.618 5.245 0.000 -0.000 -0.000 3/24576 270.0 8.278 8.278 5.041 0.000 -0.000 -0.000 3/24576 280.0 7.964 7.964 4.853 0.000 -0.000 -0.000 3/24576 290.0 7.673 7.673 4.678 0.000 -0.000 -0.000 3/24576 300.0 7.404 7.404 4.516 0.000 -0.000 -0.000 3/24576 310.0 7.152 7.152 4.365 0.000 -0.000 -0.000 3/24576 320.0 6.918 6.918 4.224 0.000 -0.000 -0.000 3/24576 330.0 6.699 6.699 4.092 0.000 -0.000 -0.000 3/24576 340.0 6.493 6.493 3.967 0.000 -0.000 -0.000 3/24576 350.0 6.300 6.300 3.851 0.000 -0.000 -0.000 3/24576 360.0 6.118 6.118 3.741 0.000 -0.000 -0.000 3/24576 370.0 5.947 5.947 3.637 0.000 -0.000 -0.000 3/24576 380.0 5.785 5.785 3.539 0.000 -0.000 -0.000 3/24576 390.0 5.632 5.632 3.446 0.000 -0.000 -0.000 3/24576 400.0 5.487 5.487 3.358 0.000 -0.000 -0.000 3/24576 410.0 5.349 5.349 3.275 0.000 -0.000 -0.000 3/24576 420.0 5.218 5.218 3.195 0.000 -0.000 -0.000 3/24576 430.0 5.093 5.093 3.119 0.000 -0.000 -0.000 3/24576 440.0 4.974 4.974 3.047 0.000 -0.000 -0.000 3/24576 450.0 4.861 4.861 2.978 0.000 -0.000 -0.000 3/24576 460.0 4.753 4.753 2.912 0.000 -0.000 -0.000 3/24576 470.0 4.649 4.649 2.849 0.000 -0.000 -0.000 3/24576 480.0 4.550 4.550 2.789 0.000 -0.000 -0.000 3/24576 490.0 4.455 4.455 2.731 0.000 -0.000 -0.000 3/24576 500.0 4.365 4.365 2.676 0.000 -0.000 -0.000 3/24576 510.0 4.277 4.277 2.623 0.000 -0.000 -0.000 3/24576 520.0 4.193 4.193 2.572 0.000 -0.000 -0.000 3/24576 530.0 4.113 4.113 2.523 0.000 -0.000 -0.000 3/24576 540.0 4.035 4.035 2.475 0.000 -0.000 -0.000 3/24576 550.0 3.961 3.961 2.430 0.000 -0.000 -0.000 3/24576 560.0 3.889 3.889 2.386 0.000 -0.000 -0.000 3/24576 570.0 3.820 3.820 2.344 0.000 -0.000 -0.000 3/24576 580.0 3.753 3.753 2.303 0.000 -0.000 -0.000 3/24576 590.0 3.688 3.688 2.263 0.000 -0.000 -0.000 3/24576 600.0 3.626 3.626 2.225 0.000 -0.000 -0.000 3/24576 610.0 3.566 3.566 2.189 0.000 -0.000 -0.000 3/24576 620.0 3.507 3.507 2.153 0.000 -0.000 -0.000 3/24576 630.0 3.451 3.451 2.118 0.000 -0.000 -0.000 3/24576 640.0 3.396 3.396 2.085 0.000 -0.000 -0.000 3/24576 650.0 3.344 3.344 2.053 0.000 -0.000 -0.000 3/24576 660.0 3.292 3.292 2.021 0.000 -0.000 -0.000 3/24576 670.0 3.243 3.243 1.991 0.000 -0.000 -0.000 3/24576 680.0 3.194 3.194 1.962 0.000 -0.000 -0.000 3/24576 690.0 3.148 3.148 1.933 0.000 -0.000 -0.000 3/24576 700.0 3.102 3.102 1.905 0.000 -0.000 -0.000 3/24576 710.0 3.058 3.058 1.878 0.000 -0.000 -0.000 3/24576 720.0 3.015 3.015 1.852 0.000 -0.000 -0.000 3/24576 730.0 2.973 2.973 1.826 0.000 -0.000 -0.000 3/24576 740.0 2.933 2.933 1.801 0.000 -0.000 -0.000 3/24576 750.0 2.893 2.893 1.777 0.000 -0.000 -0.000 3/24576 760.0 2.855 2.855 1.754 0.000 -0.000 -0.000 3/24576 770.0 2.818 2.818 1.731 0.000 -0.000 -0.000 3/24576 780.0 2.781 2.781 1.709 0.000 -0.000 -0.000 3/24576 790.0 2.746 2.746 1.687 0.000 -0.000 -0.000 3/24576 800.0 2.711 2.711 1.666 0.000 -0.000 -0.000 3/24576 810.0 2.677 2.677 1.645 0.000 -0.000 -0.000 3/24576 820.0 2.644 2.644 1.625 0.000 -0.000 -0.000 3/24576 830.0 2.612 2.612 1.605 0.000 -0.000 -0.000 3/24576 840.0 2.581 2.581 1.586 0.000 -0.000 -0.000 3/24576 850.0 2.550 2.550 1.567 0.000 -0.000 -0.000 3/24576 860.0 2.521 2.521 1.549 0.000 -0.000 -0.000 3/24576 870.0 2.491 2.491 1.531 0.000 -0.000 -0.000 3/24576 880.0 2.463 2.463 1.514 0.000 -0.000 -0.000 3/24576 890.0 2.435 2.435 1.496 0.000 -0.000 -0.000 3/24576 900.0 2.408 2.408 1.480 0.000 -0.000 -0.000 3/24576 910.0 2.381 2.381 1.463 0.000 -0.000 -0.000 3/24576 920.0 2.355 2.355 1.447 0.000 -0.000 -0.000 3/24576 930.0 2.330 2.330 1.432 0.000 -0.000 -0.000 3/24576 940.0 2.305 2.305 1.417 0.000 -0.000 -0.000 3/24576 950.0 2.280 2.280 1.402 0.000 -0.000 -0.000 3/24576 960.0 2.257 2.257 1.387 0.000 -0.000 -0.000 3/24576 970.0 2.233 2.233 1.373 0.000 -0.000 -0.000 3/24576 980.0 2.210 2.210 1.358 0.000 -0.000 -0.000 3/24576 990.0 2.188 2.188 1.345 0.000 -0.000 -0.000 3/24576 1000.0 2.166 2.166 1.331 0.000 -0.000 -0.000 3/24576 Thermal conductivity related properties were written into "kappa-m16164.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:11:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|