----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:41:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.485939085292303 0.000000000000000 0.000000000000000 b -1.742969542646152 3.018911803908223 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): *1 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 2 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 *3 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 4 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 *5 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 6 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 7 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 8 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.485939085292303 0.000000000000000 0.000000000000000 b -1.742969542646152 3.018911803908223 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): *1 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 1 2 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 2 *3 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 3 4 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 4 *5 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 > 5 6 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 > 7 8 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.943756341169212 0.000000000000000 0.000000000000000 b -6.971878170584608 12.075647215632891 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): *1 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 1 2 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 1 3 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 1 4 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 1 5 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 1 6 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 1 7 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 1 8 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 1 9 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 1 10 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 1 11 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 1 12 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 1 13 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 1 14 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 1 15 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 1 16 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 1 17 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 2 18 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 2 19 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 2 20 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 2 21 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 2 22 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 2 23 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 2 24 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 2 25 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 2 26 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 2 27 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 2 28 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 2 29 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 2 30 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 2 31 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 2 32 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 2 *33 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 3 34 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 3 35 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 3 36 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 3 37 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 3 38 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 3 39 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 3 40 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 3 41 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 3 42 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 3 43 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 3 44 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 3 45 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 3 46 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 3 47 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 3 48 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 3 49 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 4 50 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 4 51 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 4 52 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 4 53 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 4 54 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 4 55 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 4 56 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 4 57 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 4 58 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 4 59 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 4 60 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 4 61 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 4 62 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 4 63 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 4 64 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 4 *65 O 0.08333333333333 0.16666666666667 0.08399622000000 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.08399622000000 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.08399622000000 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.08399622000000 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.08399622000000 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.08399622000000 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.08399622000000 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.08399622000000 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.08399622000000 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.08399622000000 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.08399622000000 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.08399622000000 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.08399622000000 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.08399622000000 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.08399622000000 15.999 > 5 81 O 0.16666666666667 0.08333333333333 0.58399622000000 15.999 > 6 82 O 0.41666666666667 0.08333333333333 0.58399622000000 15.999 > 6 83 O 0.66666666666667 0.08333333333333 0.58399622000000 15.999 > 6 84 O 0.91666666666667 0.08333333333333 0.58399622000000 15.999 > 6 85 O 0.16666666666667 0.33333333333333 0.58399622000000 15.999 > 6 86 O 0.41666666666667 0.33333333333333 0.58399622000000 15.999 > 6 87 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 > 6 88 O 0.91666666666667 0.33333333333333 0.58399622000000 15.999 > 6 89 O 0.16666666666667 0.58333333333333 0.58399622000000 15.999 > 6 90 O 0.41666666666667 0.58333333333333 0.58399622000000 15.999 > 6 91 O 0.66666666666667 0.58333333333333 0.58399622000000 15.999 > 6 92 O 0.91666666666667 0.58333333333333 0.58399622000000 15.999 > 6 93 O 0.16666666666667 0.83333333333333 0.58399622000000 15.999 > 6 94 O 0.41666666666667 0.83333333333333 0.58399622000000 15.999 > 6 95 O 0.66666666666667 0.83333333333333 0.58399622000000 15.999 > 6 96 O 0.91666666666667 0.83333333333333 0.58399622000000 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.91600378000000 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.91600378000000 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.91600378000000 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.91600378000000 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.91600378000000 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.91600378000000 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.91600378000000 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.91600378000000 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.91600378000000 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.91600378000000 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.91600378000000 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.91600378000000 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.91600378000000 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.91600378000000 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.91600378000000 15.999 > 7 113 O 0.08333333333333 0.16666666666667 0.41600378000000 15.999 > 8 114 O 0.33333333333333 0.16666666666667 0.41600378000000 15.999 > 8 115 O 0.58333333333333 0.16666666666667 0.41600378000000 15.999 > 8 116 O 0.83333333333333 0.16666666666667 0.41600378000000 15.999 > 8 117 O 0.08333333333333 0.41666666666667 0.41600378000000 15.999 > 8 118 O 0.33333333333333 0.41666666666667 0.41600378000000 15.999 > 8 119 O 0.58333333333333 0.41666666666667 0.41600378000000 15.999 > 8 120 O 0.83333333333333 0.41666666666667 0.41600378000000 15.999 > 8 121 O 0.08333333333333 0.66666666666667 0.41600378000000 15.999 > 8 122 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 > 8 123 O 0.58333333333333 0.66666666666667 0.41600378000000 15.999 > 8 124 O 0.83333333333333 0.66666666666667 0.41600378000000 15.999 > 8 125 O 0.08333333333333 0.91666666666667 0.41600378000000 15.999 > 8 126 O 0.33333333333333 0.91666666666667 0.41600378000000 15.999 > 8 127 O 0.58333333333333 0.91666666666667 0.41600378000000 15.999 > 8 128 O 0.83333333333333 0.91666666666667 0.41600378000000 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2468766 -0.0000000 0.0000000 0.0000000 5.2468766 0.0000000 0.0000000 0.0000000 4.8836858 -------------------------- Born effective charges -------------------------- 1 Ag 0.2408252 0.0000000 0.0000000 -0.0000000 0.2408252 0.0000000 0.0000000 0.0000000 1.6361331 2 Ag 0.2408252 0.0000000 0.0000000 -0.0000000 0.2408252 0.0000000 0.0000000 0.0000000 1.6361331 3 Y 4.2402456 0.0000000 0.0000000 0.0000000 4.2402456 0.0000000 0.0000000 0.0000000 3.3804901 4 Y 4.2402456 0.0000000 0.0000000 0.0000000 4.2402456 0.0000000 0.0000000 0.0000000 3.3804901 5 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 6 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 7 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 8 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 246 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.201 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.214 --------------------------------- 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: 246 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:41:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:41:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.485939085292303 0.000000000000000 0.000000000000000 b -1.742969542646152 3.018911803908223 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): 1 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 2 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 3 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 4 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 5 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 6 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 7 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 8 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.943756341169212 0.000000000000000 0.000000000000000 b -6.971878170584608 12.075647215632891 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): 1 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 1 2 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 1 3 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 1 4 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 1 5 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 1 6 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 1 7 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 1 8 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 1 9 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 1 10 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 1 11 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 1 12 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 1 13 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 1 14 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 1 15 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 1 16 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 1 17 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 17 18 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 17 19 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 17 20 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 17 21 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 17 22 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 17 23 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 17 24 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 17 25 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 17 26 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 17 27 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 17 28 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 17 29 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 17 30 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 17 31 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 17 32 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 17 33 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 33 34 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 33 35 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 33 36 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 33 37 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 33 38 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 33 39 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 33 40 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 33 41 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 33 42 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 33 43 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 33 44 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 33 45 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 33 46 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 33 47 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 33 48 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 33 49 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 49 50 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 49 51 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 49 52 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 49 53 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 49 54 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 49 55 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 49 56 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 49 57 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 49 58 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 49 59 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 49 60 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 49 61 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 49 62 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 49 63 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 49 64 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 49 65 O 0.08333333333333 0.16666666666667 0.08399622000000 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.08399622000000 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.08399622000000 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.08399622000000 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.08399622000000 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.08399622000000 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.08399622000000 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.08399622000000 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.08399622000000 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.08399622000000 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.08399622000000 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.08399622000000 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.08399622000000 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.08399622000000 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.08399622000000 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.58399622000000 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.58399622000000 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.58399622000000 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.58399622000000 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.58399622000000 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.58399622000000 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.58399622000000 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.58399622000000 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.58399622000000 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.58399622000000 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.58399622000000 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.58399622000000 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.58399622000000 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.58399622000000 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.58399622000000 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.91600378000000 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.91600378000000 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.91600378000000 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.91600378000000 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.91600378000000 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.91600378000000 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.91600378000000 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.91600378000000 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.91600378000000 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.91600378000000 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.91600378000000 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.91600378000000 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.91600378000000 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.91600378000000 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.91600378000000 15.999 > 97 113 O 0.08333333333333 0.16666666666667 0.41600378000000 15.999 > 113 114 O 0.33333333333333 0.16666666666667 0.41600378000000 15.999 > 113 115 O 0.58333333333333 0.16666666666667 0.41600378000000 15.999 > 113 116 O 0.83333333333333 0.16666666666667 0.41600378000000 15.999 > 113 117 O 0.08333333333333 0.41666666666667 0.41600378000000 15.999 > 113 118 O 0.33333333333333 0.41666666666667 0.41600378000000 15.999 > 113 119 O 0.58333333333333 0.41666666666667 0.41600378000000 15.999 > 113 120 O 0.83333333333333 0.41666666666667 0.41600378000000 15.999 > 113 121 O 0.08333333333333 0.66666666666667 0.41600378000000 15.999 > 113 122 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 > 113 123 O 0.58333333333333 0.66666666666667 0.41600378000000 15.999 > 113 124 O 0.83333333333333 0.66666666666667 0.41600378000000 15.999 > 113 125 O 0.08333333333333 0.91666666666667 0.41600378000000 15.999 > 113 126 O 0.33333333333333 0.91666666666667 0.41600378000000 15.999 > 113 127 O 0.58333333333333 0.91666666666667 0.41600378000000 15.999 > 113 128 O 0.83333333333333 0.91666666666667 0.41600378000000 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2468766 -0.0000000 0.0000000 0.0000000 5.2468766 0.0000000 0.0000000 0.0000000 4.8836858 -------------------------- Born effective charges -------------------------- 1 Ag 0.2408252 0.0000000 0.0000000 -0.0000000 0.2408252 0.0000000 0.0000000 0.0000000 1.6361331 2 Ag 0.2408252 0.0000000 0.0000000 -0.0000000 0.2408252 0.0000000 0.0000000 0.0000000 1.6361331 3 Y 4.2402456 0.0000000 0.0000000 0.0000000 4.2402456 0.0000000 0.0000000 0.0000000 3.3804901 4 Y 4.2402456 0.0000000 0.0000000 0.0000000 4.2402456 0.0000000 0.0000000 0.0000000 3.3804901 5 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 6 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 7 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 8 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 ---------------------------------------------------------------------------- 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: -0.00000010 (yyy) -0.00000010 (yyy) -0.00000010 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:41:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:41:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.485939085292303 0.000000000000000 0.000000000000000 b -1.742969542646152 3.018911803908223 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): 1 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 2 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 3 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 4 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 5 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 6 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 7 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 8 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.943756341169212 0.000000000000000 0.000000000000000 b -6.971878170584608 12.075647215632891 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258816560000000 Atomic positions (fractional): 1 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 1 2 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 1 3 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 1 4 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 1 5 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 1 6 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 1 7 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 1 8 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 1 9 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 1 10 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 1 11 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 1 12 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 1 13 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 1 14 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 1 15 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 1 16 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 1 17 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 17 18 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 17 19 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 17 20 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 17 21 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 17 22 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 17 23 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 17 24 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 17 25 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 17 26 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 17 27 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 17 28 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 17 29 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 17 30 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 17 31 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 17 32 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 17 33 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 33 34 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 33 35 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 33 36 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 33 37 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 33 38 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 33 39 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 33 40 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 33 41 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 33 42 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 33 43 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 33 44 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 33 45 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 33 46 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 33 47 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 33 48 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 33 49 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 49 50 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 49 51 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 49 52 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 49 53 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 49 54 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 49 55 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 49 56 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 49 57 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 49 58 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 49 59 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 49 60 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 49 61 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 49 62 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 49 63 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 49 64 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 49 65 O 0.08333333333333 0.16666666666667 0.08399622000000 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.08399622000000 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.08399622000000 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.08399622000000 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.08399622000000 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.08399622000000 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.08399622000000 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.08399622000000 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.08399622000000 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.08399622000000 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.08399622000000 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.08399622000000 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.08399622000000 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.08399622000000 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.08399622000000 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.08399622000000 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.58399622000000 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.58399622000000 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.58399622000000 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.58399622000000 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.58399622000000 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.58399622000000 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.58399622000000 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.58399622000000 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.58399622000000 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.58399622000000 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.58399622000000 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.58399622000000 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.58399622000000 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.58399622000000 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.58399622000000 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.58399622000000 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.91600378000000 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.91600378000000 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.91600378000000 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.91600378000000 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.91600378000000 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.91600378000000 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.91600378000000 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.91600378000000 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.91600378000000 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.91600378000000 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.91600378000000 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.91600378000000 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.91600378000000 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.91600378000000 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.91600378000000 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.91600378000000 15.999 > 97 113 O 0.08333333333333 0.16666666666667 0.41600378000000 15.999 > 113 114 O 0.33333333333333 0.16666666666667 0.41600378000000 15.999 > 113 115 O 0.58333333333333 0.16666666666667 0.41600378000000 15.999 > 113 116 O 0.83333333333333 0.16666666666667 0.41600378000000 15.999 > 113 117 O 0.08333333333333 0.41666666666667 0.41600378000000 15.999 > 113 118 O 0.33333333333333 0.41666666666667 0.41600378000000 15.999 > 113 119 O 0.58333333333333 0.41666666666667 0.41600378000000 15.999 > 113 120 O 0.83333333333333 0.41666666666667 0.41600378000000 15.999 > 113 121 O 0.08333333333333 0.66666666666667 0.41600378000000 15.999 > 113 122 O 0.33333333333333 0.66666666666667 0.41600378000000 15.999 > 113 123 O 0.58333333333333 0.66666666666667 0.41600378000000 15.999 > 113 124 O 0.83333333333333 0.66666666666667 0.41600378000000 15.999 > 113 125 O 0.08333333333333 0.91666666666667 0.41600378000000 15.999 > 113 126 O 0.33333333333333 0.91666666666667 0.41600378000000 15.999 > 113 127 O 0.58333333333333 0.91666666666667 0.41600378000000 15.999 > 113 128 O 0.83333333333333 0.91666666666667 0.41600378000000 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2468766 -0.0000000 0.0000000 0.0000000 5.2468766 0.0000000 0.0000000 0.0000000 4.8836858 -------------------------- Born effective charges -------------------------- 1 Ag 0.2408252 0.0000000 0.0000000 -0.0000000 0.2408252 0.0000000 0.0000000 0.0000000 1.6361331 2 Ag 0.2408252 0.0000000 0.0000000 -0.0000000 0.2408252 0.0000000 0.0000000 0.0000000 1.6361331 3 Y 4.2402456 0.0000000 0.0000000 0.0000000 4.2402456 0.0000000 0.0000000 0.0000000 3.3804901 4 Y 4.2402456 0.0000000 0.0000000 0.0000000 4.2402456 0.0000000 0.0000000 0.0000000 3.3804901 5 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 6 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 7 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 8 O -2.2405354 -0.0000000 0.0000000 -0.0000000 -2.2405354 0.0000000 0.0000000 0.0000000 -2.5083116 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (yyy) -0.00000010 (yyy) -0.00000010 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 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: 0.82, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 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 0.886 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 9.105 ( 0.000 0.000 0.000) 0.000 9.105 ( 0.000 0.000 0.000) 0.000 9.634 ( 0.000 0.000 0.000) 0.000 9.634 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.589 ( 0.000 0.000 0.000) 0.000 11.589 ( 0.000 0.000 0.000) 0.000 15.796 ( 0.000 0.000 0.000) 0.000 18.144 ( 0.000 0.000 0.000) 0.000 18.298 ( 0.000 0.000 0.000) 0.000 19.550 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 11.633 6.716 0.000) 13.432 0.601 ( 25.301 14.607 0.000) 29.215 1.012 ( 37.917 21.891 0.000) 43.783 1.213 ( 24.688 14.254 0.000) 28.507 1.615 ( 48.746 28.143 0.000) 56.287 2.054 ( -3.050 -1.761 0.000) 3.522 2.082 ( -0.583 -0.337 0.000) 0.674 2.781 ( 3.728 2.152 0.000) 4.305 2.947 ( 16.539 9.549 0.000) 19.098 4.942 ( 2.486 1.435 0.000) 2.871 5.155 ( -4.527 -2.614 0.000) 5.227 6.723 ( -5.123 -2.958 0.000) 5.916 9.135 ( 2.635 1.521 0.000) 3.042 9.545 ( 36.092 20.837 0.000) 41.675 9.664 ( 2.664 1.538 0.000) 3.076 11.123 ( -5.169 -2.984 0.000) 5.968 11.158 ( -2.200 -1.270 0.000) 2.540 11.531 ( -5.068 -2.926 0.000) 5.852 11.566 ( -2.014 -1.163 0.000) 2.325 14.180 ( -0.127 -0.073 0.000) 0.146 15.823 ( 2.313 1.335 0.000) 2.670 17.887 ( -21.594 -12.467 0.000) 24.935 18.235 ( -5.493 -3.171 0.000) 6.343 19.469 ( -7.020 -4.053 0.000) 8.106 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 12.735 7.353 0.000) 14.705 1.109 ( 19.296 11.141 0.000) 22.282 1.584 ( 13.116 7.572 0.000) 15.145 1.840 ( 29.171 16.842 0.000) 33.683 1.953 ( -5.819 -3.360 0.000) 6.720 2.063 ( -1.081 -0.624 0.000) 1.249 2.727 ( 46.926 27.093 0.000) 54.186 2.916 ( 8.501 4.908 0.000) 9.817 3.595 ( 40.079 23.140 0.000) 46.279 5.000 ( -9.329 -5.386 0.000) 10.772 5.051 ( 8.096 4.674 0.000) 9.348 6.553 ( -9.861 -5.693 0.000) 11.386 9.219 ( 4.715 2.722 0.000) 5.444 9.750 ( 4.796 2.769 0.000) 5.538 10.525 ( 45.093 26.034 0.000) 52.068 10.974 ( -5.900 -3.406 0.000) 6.813 11.088 ( -3.834 -2.214 0.000) 4.427 11.370 ( -8.978 -5.183 0.000) 10.367 11.502 ( -3.570 -2.061 0.000) 4.122 14.171 ( -0.701 -0.405 0.000) 0.809 15.896 ( 4.054 2.341 0.000) 4.681 17.265 ( -31.316 -18.080 0.000) 36.161 18.057 ( -10.168 -5.870 0.000) 11.741 19.246 ( -12.504 -7.219 0.000) 14.438 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 13.861 8.003 0.000) 16.006 1.457 ( 11.660 6.732 0.000) 13.464 1.707 ( 0.022 0.013 0.000) 0.025 1.797 ( -7.945 -4.587 0.000) 9.174 2.034 ( -1.431 -0.826 0.000) 1.652 2.481 ( 27.298 15.761 0.000) 31.521 3.164 ( 13.254 7.652 0.000) 15.305 3.613 ( 29.774 17.190 0.000) 34.380 4.596 ( 35.996 20.782 0.000) 41.564 4.760 ( -1.635 -0.944 0.000) 1.888 5.370 ( 21.712 12.535 0.000) 25.071 6.287 ( -13.373 -7.721 0.000) 15.442 9.339 ( 5.732 3.309 0.000) 6.618 9.870 ( 5.625 3.247 0.000) 6.495 10.711 ( -9.823 -5.671 0.000) 11.342 10.993 ( -4.492 -2.593 0.000) 5.187 11.142 ( -10.892 -6.288 0.000) 12.577 11.414 ( -4.050 -2.338 0.000) 4.677 11.603 ( 41.668 24.057 0.000) 48.114 14.144 ( -1.818 -1.050 0.000) 2.099 16.000 ( 5.054 2.918 0.000) 5.835 16.573 ( -28.529 -16.471 0.000) 32.942 17.788 ( -13.537 -7.816 0.000) 15.632 18.922 ( -15.991 -9.232 0.000) 18.464 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 14.323 8.269 0.000) 16.538 1.592 ( -9.393 -5.423 0.000) 10.847 1.649 ( 5.910 3.412 0.000) 6.824 1.655 ( -4.570 -2.638 0.000) 5.277 2.000 ( -1.600 -0.924 0.000) 1.848 3.055 ( 23.536 13.589 0.000) 27.177 3.492 ( 15.282 8.823 0.000) 17.646 4.054 ( 11.175 6.452 0.000) 12.904 4.348 ( -18.513 -10.688 0.000) 21.377 5.726 ( 47.269 27.291 0.000) 54.581 5.859 ( -3.746 -2.163 0.000) 4.326 6.129 ( 22.973 13.264 0.000) 26.527 9.470 ( 5.768 3.330 0.000) 6.660 9.993 ( 5.166 2.983 0.000) 5.965 10.486 ( -9.587 -5.535 0.000) 11.070 10.892 ( -4.361 -2.518 0.000) 5.036 10.900 ( -10.166 -5.869 0.000) 11.739 11.327 ( -3.515 -2.029 0.000) 4.059 12.424 ( 30.842 17.807 0.000) 35.613 14.087 ( -3.312 -1.912 0.000) 3.824 16.029 ( -19.352 -11.173 0.000) 22.345 16.119 ( 5.455 3.149 0.000) 6.299 17.458 ( -15.549 -8.977 0.000) 17.955 18.539 ( -17.853 -10.307 0.000) 20.615 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -10.044 -5.799 0.000) 11.598 1.464 ( 13.575 7.837 0.000) 15.675 1.534 ( -5.957 -3.439 0.000) 6.879 1.743 ( 2.854 1.648 0.000) 3.296 1.964 ( -1.589 -0.917 0.000) 1.835 3.535 ( 19.086 11.019 0.000) 22.038 3.828 ( 14.206 8.202 0.000) 16.403 3.903 ( -20.462 -11.813 0.000) 23.627 4.206 ( 3.813 2.201 0.000) 4.403 5.526 ( -17.194 -9.927 0.000) 19.853 6.735 ( 41.788 24.126 0.000) 48.252 6.911 ( 36.591 21.126 0.000) 42.251 9.598 ( 5.733 3.310 0.000) 6.620 10.104 ( 4.856 2.804 0.000) 5.608 10.296 ( -7.078 -4.087 0.000) 8.174 10.705 ( -6.715 -3.877 0.000) 7.753 10.795 ( -4.365 -2.520 0.000) 5.040 11.253 ( -3.284 -1.896 0.000) 3.792 12.993 ( 20.009 11.552 0.000) 23.105 13.996 ( -4.614 -2.664 0.000) 5.328 15.704 ( -9.768 -5.639 0.000) 11.279 16.243 ( 5.498 3.174 0.000) 6.349 17.097 ( -16.318 -9.421 0.000) 18.842 18.128 ( -18.464 -10.660 0.000) 21.320 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -9.231 -5.329 0.000) 10.659 1.399 ( -5.781 -3.338 0.000) 6.675 1.747 ( 11.307 6.528 0.000) 13.056 1.790 ( 1.466 0.847 0.000) 1.693 1.930 ( -1.420 -0.820 0.000) 1.640 3.454 ( -18.907 -10.916 0.000) 21.832 3.911 ( 14.202 8.200 0.000) 16.399 4.116 ( 11.201 6.467 0.000) 12.934 4.266 ( 2.047 1.182 0.000) 2.363 5.144 ( -16.287 -9.403 0.000) 18.807 7.582 ( 32.918 19.005 0.000) 38.011 7.678 ( 30.558 17.643 0.000) 35.285 9.733 ( 6.311 3.644 0.000) 7.288 10.176 ( -3.531 -2.039 0.000) 4.077 10.220 ( 5.639 3.256 0.000) 6.512 10.610 ( -1.649 -0.952 0.000) 1.905 10.690 ( -5.157 -2.977 0.000) 5.954 11.170 ( -4.262 -2.461 0.000) 4.921 13.342 ( 11.441 6.605 0.000) 13.211 13.885 ( -5.135 -2.964 0.000) 5.929 15.568 ( -2.866 -1.654 0.000) 3.309 16.366 ( 5.470 3.158 0.000) 6.317 16.735 ( -15.607 -9.011 0.000) 18.021 17.718 ( -17.643 -10.186 0.000) 20.373 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -6.792 -3.921 0.000) 7.843 1.284 ( -4.196 -2.422 0.000) 4.845 1.815 ( 0.861 0.497 0.000) 0.994 1.901 ( -1.107 -0.639 0.000) 1.278 1.961 ( 7.536 4.351 0.000) 8.701 3.081 ( -13.610 -7.858 0.000) 15.716 4.171 ( 8.836 5.102 0.000) 10.203 4.316 ( 2.708 1.563 0.000) 3.127 4.324 ( 7.127 4.115 0.000) 8.229 4.810 ( -13.185 -7.612 0.000) 15.225 8.191 ( 20.762 11.987 0.000) 23.973 8.250 ( 19.688 11.367 0.000) 22.733 9.882 ( 6.808 3.931 0.000) 7.861 10.136 ( -0.251 -0.145 0.000) 0.290 10.358 ( 6.365 3.675 0.000) 7.350 10.562 ( -6.029 -3.481 0.000) 6.962 10.623 ( 2.324 1.342 0.000) 2.684 11.060 ( -5.388 -3.111 0.000) 6.222 13.526 ( 5.389 3.111 0.000) 6.222 13.774 ( -4.442 -2.564 0.000) 5.129 15.552 ( 0.951 0.549 0.000) 1.099 16.413 ( -12.506 -7.220 0.000) 14.440 16.490 ( 5.525 3.190 0.000) 6.379 17.350 ( -14.623 -8.443 0.000) 16.885 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -2.572 -1.485 0.000) 2.969 1.219 ( -1.536 -0.887 0.000) 1.773 1.829 ( 0.388 0.224 0.000) 0.448 1.882 ( -0.510 -0.294 0.000) 0.588 2.077 ( 2.650 1.530 0.000) 3.060 2.866 ( -5.016 -2.896 0.000) 5.792 4.305 ( 3.011 1.738 0.000) 3.476 4.401 ( 5.047 2.914 0.000) 5.828 4.433 ( 2.446 1.412 0.000) 2.825 4.560 ( -8.892 -5.134 0.000) 10.267 8.503 ( 6.945 4.009 0.000) 8.019 8.547 ( 6.589 3.804 0.000) 7.608 10.018 ( 4.238 2.447 0.000) 4.894 10.146 ( 0.598 0.345 0.000) 0.691 10.439 ( -3.962 -2.288 0.000) 4.575 10.483 ( 3.816 2.203 0.000) 4.407 10.680 ( 1.822 1.052 0.000) 2.103 10.950 ( -3.460 -1.998 0.000) 3.995 13.600 ( 1.484 0.857 0.000) 1.714 13.699 ( -1.876 -1.083 0.000) 2.166 15.586 ( 1.319 0.761 0.000) 1.523 16.202 ( -5.347 -3.087 0.000) 6.174 16.603 ( 3.761 2.172 0.000) 4.343 17.091 ( -7.195 -4.154 0.000) 8.308 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 7.139 12.366 0.000) 14.279 1.003 ( 12.809 22.186 0.000) 25.619 1.483 ( 11.111 19.246 0.000) 22.223 1.687 ( 17.767 30.774 0.000) 35.534 1.987 ( -2.920 -5.058 0.000) 5.840 2.069 ( -0.598 -1.035 0.000) 1.195 2.423 ( 27.810 48.169 0.000) 55.621 2.876 ( 4.543 7.869 0.000) 9.086 3.360 ( 19.516 33.803 0.000) 39.033 5.008 ( 3.422 5.926 0.000) 6.843 5.051 ( -4.701 -8.142 0.000) 9.402 6.608 ( -5.050 -8.747 0.000) 10.100 9.196 ( 2.662 4.610 0.000) 5.324 9.724 ( 2.613 4.527 0.000) 5.227 10.247 ( 26.977 46.725 0.000) 53.953 11.010 ( -4.754 -8.234 0.000) 9.508 11.114 ( -1.761 -3.050 0.000) 3.522 11.421 ( -4.725 -8.184 0.000) 9.450 11.525 ( -1.710 -2.962 0.000) 3.420 14.173 ( -0.392 -0.679 0.000) 0.784 15.873 ( 2.111 3.656 0.000) 4.221 17.450 ( -17.390 -30.121 0.000) 34.781 18.115 ( -5.237 -9.071 0.000) 10.474 19.317 ( -6.495 -11.250 0.000) 12.991 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 10.219 11.621 0.000) 15.474 1.379 ( 9.803 14.184 0.000) 17.242 1.694 ( 2.657 3.045 0.000) 4.041 1.860 ( -5.542 -6.138 0.000) 8.270 2.043 ( -0.988 -1.449 0.000) 1.754 2.317 ( 20.223 30.061 0.000) 36.230 3.093 ( 8.707 13.419 0.000) 15.997 3.318 ( 29.116 30.371 0.000) 42.073 4.212 ( 36.079 38.650 0.000) 52.872 4.838 ( -9.197 -11.206 0.000) 14.497 5.216 ( 11.943 13.219 0.000) 17.815 6.387 ( -9.370 -11.211 0.000) 14.611 9.307 ( 4.042 6.150 0.000) 7.360 9.834 ( 4.173 5.781 0.000) 7.130 10.805 ( -8.386 -6.931 0.000) 10.879 11.021 ( -0.534 -1.671 0.000) 1.754 11.224 ( -7.942 -9.470 0.000) 12.360 11.242 ( 32.445 35.063 0.000) 47.771 11.455 ( -3.148 -2.671 0.000) 4.129 14.150 ( -0.938 -1.796 0.000) 2.027 15.960 ( 3.609 4.137 0.000) 5.490 16.808 ( -23.157 -26.837 0.000) 35.447 17.890 ( -9.463 -11.132 0.000) 14.611 19.044 ( -11.326 -13.184 0.000) 17.381 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 11.964 11.110 0.000) 16.327 1.606 ( 5.091 7.127 0.000) 8.758 1.677 ( -6.200 -4.771 0.000) 7.823 1.698 ( -4.022 -3.582 0.000) 5.386 2.008 ( -1.138 -1.839 0.000) 2.162 2.925 ( 17.503 28.490 0.000) 33.436 3.415 ( 10.530 17.928 0.000) 20.792 3.908 ( 15.897 12.202 0.000) 20.041 4.508 ( -14.146 -13.087 0.000) 19.271 5.256 ( 42.253 34.269 0.000) 54.403 5.708 ( 23.997 21.418 0.000) 32.165 6.093 ( -9.928 -11.534 0.000) 15.218 9.442 ( 4.062 7.077 0.000) 8.160 9.966 ( 4.022 6.479 0.000) 7.626 10.579 ( -8.972 -7.889 0.000) 11.947 10.942 ( -3.886 -2.368 0.000) 4.551 10.986 ( -8.884 -9.359 0.000) 12.904 11.374 ( -3.645 -1.700 0.000) 4.022 12.107 ( 30.610 26.372 0.000) 40.403 14.104 ( -1.821 -2.954 0.000) 3.470 16.070 ( 4.466 4.184 0.000) 6.120 16.215 ( -19.354 -19.069 0.000) 27.170 17.588 ( -12.312 -12.509 0.000) 17.552 18.692 ( -14.331 -14.172 0.000) 20.155 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 12.468 10.255 0.000) 16.143 1.473 ( -9.057 -6.631 0.000) 11.225 1.595 ( -5.095 -3.363 0.000) 6.105 1.721 ( 2.531 3.220 0.000) 4.096 1.970 ( -1.074 -2.175 0.000) 2.426 3.452 ( 13.229 26.219 0.000) 29.367 3.760 ( 8.390 16.224 0.000) 18.265 4.113 ( -16.586 -10.819 0.000) 19.802 4.152 ( 6.109 3.795 0.000) 7.192 5.689 ( -14.825 -12.133 0.000) 19.157 6.278 ( 41.534 28.591 0.000) 50.423 6.517 ( 34.469 23.005 0.000) 41.441 9.576 ( 3.501 7.241 0.000) 8.042 10.089 ( 2.982 6.696 0.000) 7.330 10.366 ( -7.515 -6.564 0.000) 9.978 10.762 ( -7.098 -7.809 0.000) 10.553 10.855 ( -4.365 -1.260 0.000) 4.543 11.302 ( -3.574 -0.650 0.000) 3.632 12.765 ( 22.527 16.685 0.000) 28.034 14.031 ( -3.046 -3.521 0.000) 4.656 15.806 ( -11.589 -11.042 0.000) 16.007 16.189 ( 4.856 3.939 0.000) 6.253 17.240 ( -13.785 -13.268 0.000) 19.132 18.295 ( -15.841 -14.516 0.000) 21.486 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -9.305 -5.934 0.000) 11.037 1.467 ( -5.921 -3.285 0.000) 6.771 1.627 ( 11.451 8.752 0.000) 14.412 1.773 ( 1.516 0.957 0.000) 1.793 1.931 ( -0.809 -2.448 0.000) 2.578 3.620 ( -15.933 -15.645 0.000) 22.330 3.876 ( 8.494 22.571 0.000) 24.116 4.136 ( 3.862 21.868 0.000) 22.206 4.247 ( 2.588 2.503 0.000) 3.600 5.311 ( -15.436 -11.720 0.000) 19.381 7.187 ( 36.446 21.732 0.000) 42.433 7.311 ( 33.340 19.278 0.000) 38.512 9.704 ( 3.658 6.752 0.000) 7.679 10.202 ( 2.896 6.783 0.000) 7.375 10.207 ( -4.675 -4.471 0.000) 6.469 10.611 ( -2.913 -5.323 0.000) 6.068 10.766 ( -5.291 -0.480 0.000) 5.313 11.234 ( -4.289 -0.123 0.000) 4.291 13.203 ( 14.423 10.048 0.000) 17.578 13.937 ( -4.201 -3.056 0.000) 5.195 15.598 ( -4.413 -5.080 0.000) 6.729 16.309 ( 5.033 3.560 0.000) 6.165 16.875 ( -13.890 -13.324 0.000) 19.247 17.884 ( -15.992 -14.191 0.000) 21.381 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -8.097 -4.409 0.000) 9.219 1.343 ( -5.288 -2.341 0.000) 5.783 1.798 ( 1.252 -0.218 0.000) 1.271 1.875 ( 8.783 6.517 0.000) 10.937 1.896 ( -0.384 -2.652 0.000) 2.680 3.216 ( -14.139 -12.939 0.000) 19.166 4.161 ( 4.169 12.743 0.000) 13.408 4.324 ( 1.376 8.300 0.000) 8.413 4.388 ( 0.567 20.882 0.000) 20.890 4.960 ( -13.854 -8.545 0.000) 16.277 7.905 ( 27.397 13.718 0.000) 30.640 7.974 ( 26.043 12.349 0.000) 28.823 9.835 ( 4.999 5.290 0.000) 7.278 10.124 ( -1.506 -1.999 0.000) 2.503 10.326 ( 4.116 6.556 0.000) 7.741 10.563 ( 1.845 -3.181 0.000) 3.677 10.663 ( -6.776 0.147 0.000) 6.778 11.149 ( -5.890 0.187 0.000) 5.893 13.463 ( 7.574 6.164 0.000) 9.765 13.836 ( -4.838 -1.532 0.000) 5.075 15.537 ( 0.341 -1.534 0.000) 1.572 16.429 ( 5.285 3.232 0.000) 6.195 16.526 ( -12.143 -12.313 0.000) 17.293 17.492 ( -14.378 -12.852 0.000) 19.285 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -5.126 -2.022 0.000) 5.510 1.252 ( -3.361 -0.796 0.000) 3.454 1.814 ( 1.208 -0.725 0.000) 1.409 1.868 ( 0.222 -2.784 0.000) 2.793 2.040 ( 4.663 3.693 0.000) 5.948 2.922 ( -7.785 -8.152 0.000) 11.272 4.284 ( 3.421 2.853 0.000) 4.454 4.435 ( -1.411 10.118 0.000) 10.216 4.551 ( -4.229 18.807 0.000) 19.277 4.699 ( -11.191 0.173 0.000) 11.193 8.359 ( 15.203 4.987 0.000) 16.000 8.403 ( 14.768 4.119 0.000) 15.332 9.969 ( 6.618 1.250 0.000) 6.735 10.107 ( -0.456 0.851 0.000) 0.965 10.463 ( 4.726 5.495 0.000) 7.248 10.548 ( -7.277 1.736 0.000) 7.482 10.587 ( 3.728 -3.550 0.000) 5.148 11.048 ( -6.446 1.547 0.000) 6.629 13.594 ( 2.348 4.058 0.000) 4.688 13.753 ( -4.271 0.804 0.000) 4.346 15.558 ( 2.352 0.006 0.000) 2.352 16.248 ( -7.282 -9.587 0.000) 12.039 16.550 ( 5.266 2.900 0.000) 6.012 17.169 ( -9.912 -9.982 0.000) 14.067 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.526 0.911 0.000) 1.051 1.219 ( -0.566 0.980 0.000) 1.131 1.823 ( 0.577 -1.000 0.000) 1.155 1.854 ( 1.454 -2.519 0.000) 2.909 2.098 ( -0.366 0.635 0.000) 0.733 2.814 ( 1.399 -2.423 0.000) 2.798 4.346 ( -0.371 0.642 0.000) 0.742 4.441 ( 0.886 -1.534 0.000) 1.771 4.608 ( -9.308 16.121 0.000) 18.615 4.616 ( -8.690 15.051 0.000) 17.380 8.511 ( 1.881 -3.258 0.000) 3.762 8.548 ( 2.153 -3.728 0.000) 4.305 10.046 ( 4.996 -8.654 0.000) 9.993 10.106 ( -3.566 6.177 0.000) 7.133 10.486 ( -3.149 5.454 0.000) 6.298 10.556 ( -2.862 4.956 0.000) 5.723 10.588 ( 4.915 -8.513 0.000) 9.830 10.993 ( -2.760 4.780 0.000) 5.519 13.632 ( -1.390 2.408 0.000) 2.781 13.719 ( -1.818 3.149 0.000) 3.636 15.585 ( 0.491 -0.850 0.000) 0.982 16.131 ( 2.398 -4.154 0.000) 4.796 16.626 ( 0.018 -0.031 0.000) 0.036 17.016 ( 1.891 -3.275 0.000) 3.781 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 8.045 13.935 0.000) 16.091 1.602 ( 4.704 8.148 0.000) 9.408 1.703 ( -1.069 -1.852 0.000) 2.138 1.719 ( -4.702 -8.144 0.000) 9.404 2.008 ( -1.191 -2.062 0.000) 2.381 2.937 ( 18.542 32.116 0.000) 37.084 3.426 ( 11.483 19.888 0.000) 22.965 3.817 ( 11.284 19.544 0.000) 22.568 4.567 ( -9.303 -16.114 0.000) 18.607 5.047 ( 26.355 45.648 0.000) 52.710 5.603 ( 15.543 26.922 0.000) 31.087 6.124 ( -8.927 -15.462 0.000) 17.854 9.447 ( 4.495 7.786 0.000) 8.990 9.966 ( 4.288 7.427 0.000) 8.575 10.621 ( -6.103 -10.571 0.000) 12.206 10.965 ( -1.867 -3.234 0.000) 3.735 11.016 ( -6.611 -11.451 0.000) 13.223 11.399 ( -1.688 -2.923 0.000) 3.375 11.965 ( 20.737 35.917 0.000) 41.474 14.103 ( -1.742 -3.017 0.000) 3.484 16.052 ( 3.000 5.196 0.000) 6.000 16.288 ( -14.485 -25.089 0.000) 28.970 17.631 ( -8.772 -15.194 0.000) 17.545 18.744 ( -10.026 -17.366 0.000) 20.052 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 9.812 12.764 0.000) 16.100 1.537 ( -6.698 -7.975 0.000) 10.415 1.635 ( -3.434 -3.560 0.000) 4.947 1.715 ( 2.052 3.214 0.000) 3.813 1.964 ( -1.236 -2.644 0.000) 2.918 3.532 ( 14.021 32.351 0.000) 35.259 3.804 ( 7.504 17.150 0.000) 18.720 4.084 ( 6.762 6.234 0.000) 9.197 4.244 ( -10.217 -9.764 0.000) 14.132 5.790 ( -12.205 -14.628 0.000) 19.051 5.951 ( 32.399 36.408 0.000) 48.737 6.241 ( 25.890 27.891 0.000) 38.055 9.596 ( 3.664 7.958 0.000) 8.761 10.109 ( 3.542 7.613 0.000) 8.397 10.418 ( -6.627 -8.002 0.000) 10.389 10.796 ( -6.740 -9.473 0.000) 11.626 10.902 ( -2.626 -1.806 0.000) 3.187 11.345 ( -2.243 -1.391 0.000) 2.639 12.596 ( 19.300 23.280 0.000) 30.239 14.036 ( -2.084 -3.733 0.000) 4.275 15.870 ( -11.039 -15.640 0.000) 19.144 16.159 ( 3.714 4.808 0.000) 6.076 17.307 ( -11.231 -16.130 0.000) 19.655 18.379 ( -12.689 -17.690 0.000) 21.770 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -7.876 -6.962 0.000) 10.512 1.528 ( -4.930 -3.467 0.000) 6.027 1.539 ( 10.157 11.022 0.000) 14.989 1.756 ( 1.164 0.206 0.000) 1.183 1.916 ( -0.974 -3.242 0.000) 3.385 3.698 ( -12.569 -16.939 0.000) 21.093 4.012 ( 6.308 27.711 0.000) 28.420 4.221 ( 5.237 5.232 0.000) 7.403 4.339 ( 3.546 27.763 0.000) 27.989 5.434 ( -13.277 -13.124 0.000) 18.669 6.819 ( 33.260 26.448 0.000) 42.493 6.970 ( 29.613 22.773 0.000) 37.357 9.716 ( 2.574 5.612 0.000) 6.175 10.225 ( 2.354 5.849 0.000) 6.305 10.257 ( -5.407 -3.426 0.000) 6.401 10.624 ( -4.643 -5.080 0.000) 6.882 10.840 ( -3.548 -0.451 0.000) 3.576 11.296 ( -2.801 -0.196 0.000) 2.808 13.068 ( 14.997 14.481 0.000) 20.847 13.964 ( -2.547 -2.979 0.000) 3.920 15.616 ( -5.430 -8.177 0.000) 9.816 16.269 ( 4.108 4.171 0.000) 5.854 16.948 ( -12.202 -16.518 0.000) 20.536 17.981 ( -13.840 -17.433 0.000) 22.259 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -7.861 -5.157 0.000) 9.402 1.411 ( -5.293 -2.369 0.000) 5.799 1.768 ( 1.272 -1.647 0.000) 2.081 1.798 ( 8.864 8.645 0.000) 12.382 1.870 ( -0.466 -3.767 0.000) 3.796 3.302 ( -13.192 -16.548 0.000) 21.163 4.201 ( 1.517 4.301 0.000) 4.561 4.451 ( 2.287 21.339 0.000) 21.461 4.661 ( -0.759 31.146 0.000) 31.155 5.114 ( -12.538 -5.398 0.000) 13.651 7.561 ( 29.356 16.185 0.000) 33.522 7.641 ( 27.497 14.192 0.000) 30.944 9.790 ( 3.168 -0.244 0.000) 3.178 10.181 ( -3.641 3.692 0.000) 5.185 10.301 ( 3.223 0.355 0.000) 3.242 10.557 ( -1.721 2.543 0.000) 3.071 10.769 ( -4.977 0.459 0.000) 4.998 11.239 ( -4.129 0.377 0.000) 4.146 13.392 ( 9.780 9.673 0.000) 13.756 13.896 ( -3.277 -0.544 0.000) 3.321 15.513 ( -0.579 -3.560 0.000) 3.607 16.378 ( 4.473 3.455 0.000) 5.652 16.585 ( -11.515 -16.105 0.000) 19.798 17.584 ( -13.379 -16.321 0.000) 21.104 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -6.328 -2.659 0.000) 6.864 1.312 ( -4.406 -0.706 0.000) 4.462 1.771 ( 1.823 -2.728 0.000) 3.281 1.829 ( 0.183 -4.088 0.000) 4.093 1.996 ( 5.938 5.743 0.000) 8.261 2.966 ( -9.213 -12.393 0.000) 15.442 4.252 ( 2.293 0.986 0.000) 2.496 4.556 ( -4.474 1.666 0.000) 4.774 4.902 ( -6.850 31.019 0.000) 31.766 4.980 ( -10.417 19.388 0.000) 22.009 8.100 ( 21.118 5.881 0.000) 21.922 8.143 ( 20.375 4.625 0.000) 20.893 9.828 ( 5.371 -6.222 0.000) 8.220 10.198 ( -2.500 9.451 0.000) 9.776 10.353 ( 6.019 -5.280 0.000) 8.006 10.600 ( -0.402 8.272 0.000) 8.282 10.682 ( -6.210 1.398 0.000) 6.366 11.163 ( -5.402 0.881 0.000) 5.473 13.594 ( 4.415 7.509 0.000) 8.710 13.845 ( -4.093 2.904 0.000) 5.018 15.510 ( 2.483 -1.184 0.000) 2.751 16.262 ( -8.482 -14.488 0.000) 16.788 16.489 ( 5.073 2.893 0.000) 5.840 17.227 ( -10.833 -14.023 0.000) 17.720 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -3.078 0.244 0.000) 3.087 1.255 ( -2.405 1.122 0.000) 2.654 1.779 ( 2.596 -3.319 0.000) 4.214 1.798 ( 0.804 -3.895 0.000) 3.977 2.102 ( 1.724 2.647 0.000) 3.159 2.773 ( -1.971 -6.954 0.000) 7.228 4.311 ( 3.834 0.609 0.000) 3.882 4.438 ( -4.046 -5.458 0.000) 6.794 5.028 ( -13.042 29.173 0.000) 31.956 5.035 ( -13.683 28.495 0.000) 31.611 8.377 ( 10.118 -3.278 0.000) 10.635 8.404 ( 10.113 -4.114 0.000) 10.918 9.852 ( 6.433 -9.512 0.000) 11.483 10.253 ( -3.511 10.363 0.000) 10.942 10.396 ( 6.710 -8.758 0.000) 11.034 10.603 ( -5.034 3.335 0.000) 6.039 10.670 ( -2.112 8.711 0.000) 8.963 11.091 ( -4.214 2.360 0.000) 4.830 13.691 ( -0.609 6.005 0.000) 6.036 13.817 ( -4.250 5.858 0.000) 7.237 15.552 ( 2.579 -0.658 0.000) 2.662 16.046 ( -1.272 -10.832 0.000) 10.906 16.599 ( 4.154 2.054 0.000) 4.634 16.971 ( -4.198 -9.945 0.000) 10.795 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -4.995 -8.651 0.000) 9.990 1.506 ( 7.548 13.073 0.000) 15.095 1.555 ( -2.619 -4.537 0.000) 5.238 1.745 ( 0.083 0.144 0.000) 0.166 1.908 ( -1.779 -3.082 0.000) 3.558 3.721 ( -10.401 -18.015 0.000) 20.802 4.137 ( 16.430 28.458 0.000) 32.861 4.169 ( 1.769 3.064 0.000) 3.538 4.462 ( 13.843 23.978 0.000) 27.687 5.487 ( -8.829 -15.293 0.000) 17.659 6.652 ( 20.186 34.963 0.000) 40.372 6.819 ( 17.389 30.118 0.000) 34.778 9.721 ( 2.382 4.126 0.000) 4.764 10.233 ( 2.412 4.178 0.000) 4.824 10.293 ( -2.391 -4.141 0.000) 4.782 10.645 ( -2.964 -5.133 0.000) 5.927 10.868 ( -0.992 -1.719 0.000) 1.985 11.319 ( -0.755 -1.308 0.000) 1.511 13.007 ( 10.926 18.924 0.000) 21.851 13.970 ( -1.668 -2.890 0.000) 3.337 15.622 ( -5.544 -9.603 0.000) 11.088 16.254 ( 2.842 4.923 0.000) 5.684 16.970 ( -10.542 -18.259 0.000) 21.084 18.013 ( -11.311 -19.592 0.000) 22.623 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -5.828 -6.527 0.000) 8.750 1.464 ( -3.663 -3.046 0.000) 4.764 1.733 ( 0.083 -2.315 0.000) 2.317 1.751 ( 7.587 10.574 0.000) 13.014 1.846 ( -1.401 -3.860 0.000) 4.106 3.342 ( -11.836 -18.578 0.000) 22.028 4.208 ( 0.735 1.445 0.000) 1.622 4.584 ( 5.993 17.997 0.000) 18.969 4.929 ( 8.006 31.147 0.000) 32.159 5.256 ( -5.952 -0.476 0.000) 5.971 7.291 ( 22.197 21.648 0.000) 31.006 7.383 ( 20.225 19.094 0.000) 27.814 9.744 ( 0.027 -2.748 0.000) 2.748 10.253 ( 0.096 -2.973 0.000) 2.975 10.271 ( -0.820 4.589 0.000) 4.662 10.620 ( -0.096 4.533 0.000) 4.534 10.830 ( -2.290 -0.684 0.000) 2.390 11.289 ( -1.837 -0.609 0.000) 1.935 13.336 ( 9.619 13.259 0.000) 16.381 13.931 ( -1.078 -0.018 0.000) 1.078 15.493 ( -1.898 -4.537 0.000) 4.918 16.349 ( 3.216 3.985 0.000) 5.121 16.607 ( -11.022 -18.156 0.000) 21.240 17.627 ( -11.973 -18.572 0.000) 22.097 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -5.651 -3.702 0.000) 6.756 1.378 ( -3.993 -0.919 0.000) 4.097 1.710 ( 1.047 -4.087 0.000) 4.219 1.788 ( -0.570 -4.523 0.000) 4.559 1.957 ( 6.075 7.544 0.000) 9.686 2.991 ( -9.632 -15.062 0.000) 17.878 4.230 ( 1.070 0.401 0.000) 1.142 4.615 ( -5.194 -5.616 0.000) 7.650 5.313 ( -1.041 34.836 0.000) 34.852 5.354 ( -2.999 28.990 0.000) 29.144 7.800 ( 20.450 7.903 0.000) 21.924 7.847 ( 19.300 6.506 0.000) 20.367 9.701 ( 1.415 -7.021 0.000) 7.162 10.222 ( 2.231 -6.068 0.000) 6.465 10.329 ( -1.026 9.456 0.000) 9.511 10.694 ( 0.243 8.858 0.000) 8.861 10.775 ( -3.849 0.057 0.000) 3.849 11.240 ( -3.365 -0.467 0.000) 3.397 13.590 ( 6.532 10.771 0.000) 12.597 13.932 ( -1.509 4.460 0.000) 4.709 15.459 ( 1.386 -2.005 0.000) 2.438 16.258 ( -9.493 -17.241 0.000) 19.681 16.441 ( 3.813 2.986 0.000) 4.843 17.261 ( -10.782 -16.463 0.000) 19.680 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -4.095 -0.639 0.000) 4.145 1.317 ( -3.294 1.232 0.000) 3.516 1.692 ( 2.238 -5.127 0.000) 5.595 1.743 ( 0.676 -4.669 0.000) 4.718 2.095 ( 3.120 4.345 0.000) 5.349 2.745 ( -4.508 -10.052 0.000) 11.016 4.259 ( 2.413 0.025 0.000) 2.413 4.451 ( -4.840 -7.486 0.000) 8.914 5.561 ( -10.551 35.725 0.000) 37.250 5.569 ( -10.637 35.250 0.000) 36.820 8.121 ( 15.066 -4.036 0.000) 15.598 8.143 ( 14.605 -4.854 0.000) 15.390 9.670 ( 4.022 -8.770 0.000) 9.648 10.216 ( 4.630 -7.402 0.000) 8.731 10.405 ( -1.913 10.366 0.000) 10.541 10.707 ( -4.487 1.141 0.000) 4.630 10.784 ( -0.525 9.281 0.000) 9.296 11.172 ( -3.914 -0.059 0.000) 3.914 13.760 ( 1.694 9.366 0.000) 9.517 13.958 ( -3.364 8.517 0.000) 9.157 15.490 ( 3.554 -0.883 0.000) 3.662 15.971 ( -5.013 -15.178 0.000) 15.984 16.540 ( 4.882 2.249 0.000) 5.376 16.958 ( -7.400 -13.194 0.000) 15.127 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -1.114 1.930 0.000) 2.228 1.295 ( -1.636 2.833 0.000) 3.272 1.686 ( 3.094 -5.359 0.000) 6.189 1.725 ( 2.294 -3.973 0.000) 4.587 2.143 ( -0.867 1.501 0.000) 1.733 2.656 ( 2.866 -4.963 0.000) 5.731 4.309 ( 0.889 -1.540 0.000) 1.779 4.341 ( 1.779 -3.081 0.000) 3.557 5.646 ( -19.121 33.119 0.000) 38.242 5.653 ( -19.205 33.263 0.000) 38.409 8.228 ( 6.882 -11.920 0.000) 13.764 8.243 ( 7.108 -12.312 0.000) 14.217 9.662 ( 5.352 -9.270 0.000) 10.704 10.222 ( 4.847 -8.395 0.000) 9.694 10.446 ( -5.034 8.720 0.000) 10.068 10.668 ( -1.883 3.261 0.000) 3.765 10.832 ( -4.193 7.263 0.000) 8.386 11.132 ( -1.040 1.801 0.000) 2.079 13.821 ( -4.012 6.949 0.000) 8.025 13.973 ( -5.534 9.584 0.000) 11.067 15.529 ( 1.031 -1.786 0.000) 2.062 15.838 ( 5.776 -10.005 0.000) 11.553 16.621 ( 0.170 -0.294 0.000) 0.340 16.800 ( 3.962 -6.863 0.000) 7.924 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -3.089 -5.350 0.000) 6.178 1.412 ( -1.304 -2.259 0.000) 2.608 1.677 ( -1.824 -3.160 0.000) 3.649 1.769 ( -2.306 -3.994 0.000) 4.612 1.942 ( 5.075 8.791 0.000) 10.151 2.998 ( -9.332 -16.163 0.000) 18.664 4.223 ( 0.268 0.464 0.000) 0.536 4.631 ( -4.549 -7.880 0.000) 9.099 5.512 ( 16.128 27.935 0.000) 32.257 5.541 ( 13.779 23.866 0.000) 27.558 7.648 ( 8.443 14.623 0.000) 16.886 7.698 ( 7.497 12.986 0.000) 14.995 9.654 ( -3.084 -5.341 0.000) 6.167 10.172 ( -2.387 -4.135 0.000) 4.775 10.388 ( 3.696 6.402 0.000) 7.393 10.738 ( 3.729 6.459 0.000) 7.458 10.808 ( -0.930 -1.612 0.000) 1.861 11.266 ( -1.059 -1.833 0.000) 2.117 13.587 ( 7.142 12.370 0.000) 14.283 13.969 ( 2.211 3.829 0.000) 4.422 15.436 ( -0.838 -1.451 0.000) 1.675 16.253 ( -10.312 -17.861 0.000) 20.625 16.423 ( 2.108 3.650 0.000) 4.215 17.271 ( -10.144 -17.570 0.000) 20.288 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -2.917 -2.001 0.000) 3.537 1.377 ( -1.973 0.749 0.000) 2.110 1.620 ( -0.030 -4.738 0.000) 4.738 1.696 ( -1.066 -4.895 0.000) 5.010 2.086 ( 3.497 5.504 0.000) 6.521 2.730 ( -6.135 -11.415 0.000) 12.959 4.233 ( 0.779 -0.002 0.000) 0.779 4.456 ( -4.965 -8.408 0.000) 9.765 5.987 ( 3.727 33.653 0.000) 33.859 5.990 ( 3.894 33.348 0.000) 33.574 7.857 ( 9.374 -2.233 0.000) 9.636 7.883 ( 8.679 -2.984 0.000) 9.178 9.562 ( -0.487 -6.606 0.000) 6.624 10.112 ( 0.456 -4.798 0.000) 4.819 10.501 ( 1.338 7.628 0.000) 7.744 10.768 ( -2.331 -0.761 0.000) 2.452 10.856 ( 1.991 7.428 0.000) 7.690 11.217 ( -2.448 -1.867 0.000) 3.079 13.806 ( 4.824 10.975 0.000) 11.989 14.067 ( 1.346 8.920 0.000) 9.021 15.432 ( 1.689 -0.820 0.000) 1.878 15.926 ( -8.083 -16.366 0.000) 18.253 16.493 ( 2.915 2.372 0.000) 3.758 16.958 ( -8.239 -14.218 0.000) 16.433 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -1.864 0.754 0.000) 2.011 1.359 ( -2.276 3.064 0.000) 3.817 1.589 ( 1.998 -4.972 0.000) 5.358 1.646 ( 1.321 -5.243 0.000) 5.407 2.163 ( 0.816 2.592 0.000) 2.718 2.582 ( -0.767 -6.492 0.000) 6.537 4.257 ( 2.492 -0.235 0.000) 2.503 4.323 ( -2.745 -5.228 0.000) 5.905 6.263 ( -11.873 35.620 0.000) 37.547 6.270 ( -11.650 35.734 0.000) 37.585 7.936 ( 10.504 -14.905 0.000) 18.234 7.948 ( 10.213 -15.180 0.000) 18.296 9.514 ( 2.459 -6.678 0.000) 7.116 10.090 ( 2.514 -5.216 0.000) 5.790 10.576 ( -1.192 6.992 0.000) 7.093 10.724 ( -2.280 0.479 0.000) 2.330 10.942 ( -0.574 6.774 0.000) 6.798 11.160 ( -1.869 -1.211 0.000) 2.227 13.942 ( -0.637 8.692 0.000) 8.715 14.158 ( -3.134 11.153 0.000) 11.585 15.475 ( 3.841 -0.613 0.000) 3.890 15.685 ( -2.021 -13.583 0.000) 13.733 16.575 ( 4.773 1.407 0.000) 4.977 16.729 ( -4.547 -9.882 0.000) 10.877 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.391 -0.677 0.000) 0.782 1.405 ( 1.115 1.932 0.000) 2.231 1.541 ( -1.737 -3.008 0.000) 3.473 1.603 ( -2.554 -4.424 0.000) 5.108 2.168 ( 1.645 2.848 0.000) 3.289 2.557 ( -3.544 -6.138 0.000) 7.088 4.234 ( 0.180 0.311 0.000) 0.359 4.321 ( -2.994 -5.186 0.000) 5.988 6.590 ( 15.544 26.924 0.000) 31.089 6.594 ( 15.712 27.214 0.000) 31.424 7.722 ( -6.147 -10.647 0.000) 12.294 7.738 ( -6.377 -11.045 0.000) 12.753 9.460 ( -2.125 -3.681 0.000) 4.251 10.043 ( -1.312 -2.273 0.000) 2.625 10.620 ( 2.681 4.644 0.000) 5.363 10.747 ( -0.816 -1.413 0.000) 1.632 10.980 ( 3.063 5.306 0.000) 6.126 11.170 ( -1.649 -2.856 0.000) 3.298 13.993 ( 4.290 7.430 0.000) 8.579 14.248 ( 4.880 8.453 0.000) 9.761 15.428 ( 0.308 0.534 0.000) 0.616 15.640 ( -7.107 -12.309 0.000) 14.213 16.536 ( 1.259 2.181 0.000) 2.518 16.723 ( -5.466 -9.467 0.000) 10.932 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.351 0.609 0.000) 0.703 1.431 ( -2.303 3.990 0.000) 4.607 1.515 ( 1.325 -2.295 0.000) 2.650 1.546 ( 2.649 -4.587 0.000) 5.297 2.196 ( -0.483 0.837 0.000) 0.967 2.496 ( 1.294 -2.242 0.000) 2.589 4.249 ( 0.552 -0.957 0.000) 1.105 4.258 ( 0.559 -0.968 0.000) 1.117 6.912 ( -16.740 28.994 0.000) 33.479 6.921 ( -16.755 29.021 0.000) 33.510 7.560 ( 12.658 -21.924 0.000) 25.316 7.570 ( 12.658 -21.925 0.000) 25.316 9.423 ( 1.397 -2.419 0.000) 2.794 10.021 ( 1.028 -1.780 0.000) 2.055 10.675 ( -1.784 3.090 0.000) 3.568 10.723 ( 0.326 -0.565 0.000) 0.652 11.046 ( -2.229 3.860 0.000) 4.457 11.127 ( 1.183 -2.050 0.000) 2.367 14.069 ( -2.116 3.665 0.000) 4.232 14.342 ( -3.489 6.043 0.000) 6.978 15.465 ( 0.787 -1.363 0.000) 1.573 15.479 ( 3.096 -5.362 0.000) 6.191 16.589 ( 1.325 -2.295 0.000) 2.649 16.597 ( 0.583 -1.010 0.000) 1.166 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -0.000 0.000 13.309) 13.309 0.273 ( 0.000 -0.000 13.309) 13.309 0.776 ( 0.000 0.000 -9.669) 9.669 0.776 ( 0.000 0.000 -9.669) 9.669 1.371 ( 0.000 0.000 66.548) 66.548 2.215 ( -0.000 0.000 10.890) 10.890 2.215 ( 0.000 0.000 10.890) 10.890 2.665 ( -0.000 -0.000 -7.191) 7.191 2.665 ( 0.000 0.000 -7.191) 7.191 3.939 ( -0.000 0.000 -57.661) 57.661 6.005 ( 0.000 0.000 40.190) 40.190 7.154 ( -0.000 0.000 -14.763) 14.763 9.169 ( 0.000 0.000 6.144) 6.144 9.169 ( 0.000 0.000 6.144) 6.144 9.539 ( 0.000 0.000 -8.430) 8.430 9.539 ( 0.000 0.000 -8.430) 8.430 11.259 ( 0.000 0.000 6.689) 6.689 11.259 ( 0.000 0.000 6.689) 6.689 11.542 ( -0.000 0.000 -4.533) 4.533 11.542 ( -0.000 -0.000 -4.533) 4.533 18.163 ( 0.000 -0.000 1.829) 1.829 18.271 ( -0.000 0.000 -2.395) 2.395 19.376 ( -0.000 0.000 3.147) 3.147 19.523 ( 0.000 0.000 -2.579) 2.579 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 23.798 13.740 6.952) 28.346 0.908 ( 23.933 13.818 14.666) 31.286 1.088 ( 22.696 13.104 -10.316) 28.164 1.416 ( 36.548 21.101 -13.813) 44.405 1.497 ( 13.071 7.546 55.031) 57.063 2.230 ( 1.606 0.927 12.254) 12.394 2.275 ( 8.778 5.068 15.742) 18.723 2.705 ( 3.674 2.121 -7.301) 8.444 2.849 ( 17.467 10.085 -8.499) 21.887 3.958 ( 2.062 1.190 -56.360) 56.410 5.953 ( -4.377 -2.527 37.997) 38.331 6.809 ( -13.319 -7.690 -0.007) 15.380 9.199 ( 2.613 1.509 6.122) 6.825 9.569 ( 2.607 1.505 -8.467) 8.986 9.673 ( 40.322 23.280 13.007) 48.343 11.079 ( 17.148 9.901 -24.706) 31.662 11.235 ( -2.118 -1.223 6.756) 7.185 11.472 ( 15.267 8.814 -22.496) 28.580 11.519 ( -2.013 -1.162 -4.538) 5.098 11.522 ( 47.764 27.577 -50.083) 74.500 17.726 ( -50.228 -28.999 29.214) 64.941 17.893 ( -22.664 -13.085 0.532) 26.176 18.631 ( -22.054 -12.733 39.560) 47.048 19.413 ( -9.002 -5.197 -5.796) 11.901 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 4.917 2.839 32.675) 33.164 1.170 ( 19.039 10.992 5.931) 22.770 1.603 ( 19.766 11.412 -14.143) 26.851 1.807 ( 7.875 4.547 22.150) 23.944 1.819 ( 2.609 1.506 -5.437) 6.216 2.322 ( 8.167 4.715 16.110) 18.667 2.837 ( 34.447 19.888 6.823) 40.357 2.841 ( 8.674 5.008 -7.287) 12.386 3.529 ( 41.621 24.030 -5.865) 48.417 4.073 ( 10.140 5.854 -46.792) 48.235 5.826 ( -6.399 -3.694 33.311) 34.121 6.547 ( -11.673 -6.740 -2.755) 13.758 9.283 ( 4.674 2.698 6.062) 8.116 9.652 ( 4.671 2.697 -8.592) 10.145 10.699 ( 41.376 23.888 16.406) 50.515 11.015 ( -4.562 -2.634 3.384) 6.261 11.168 ( -3.677 -2.123 6.939) 8.135 11.358 ( -4.152 -2.397 0.173) 4.797 11.455 ( -3.551 -2.050 -4.524) 6.106 12.852 ( 41.270 23.827 -78.253) 91.621 16.756 ( -31.216 -18.023 37.390) 51.935 17.248 ( -31.977 -18.462 -1.901) 36.973 18.320 ( -11.828 -6.829 24.527) 28.073 19.153 ( -13.559 -7.828 -9.404) 18.263 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 3.078 1.777 25.222) 25.471 1.510 ( 11.159 6.443 5.169) 13.884 1.733 ( -6.628 -3.827 -5.622) 9.497 1.879 ( 5.477 3.162 -11.193) 12.857 1.909 ( 1.379 0.796 23.592) 23.646 2.654 ( 20.198 11.662 12.793) 26.601 3.097 ( 13.841 7.991 -6.426) 17.226 3.378 ( 11.150 6.437 -25.179) 28.279 4.490 ( 27.009 15.594 -7.251) 32.019 4.588 ( 46.627 26.920 -6.064) 54.181 5.722 ( 0.078 0.045 22.452) 22.452 6.261 ( -13.480 -7.783 -3.506) 15.956 9.401 ( 5.643 3.258 5.940) 8.817 9.769 ( 5.465 3.155 -8.777) 10.810 10.762 ( -9.946 -5.743 4.724) 12.419 11.045 ( -8.697 -5.021 -7.308) 12.421 11.077 ( -4.244 -2.450 7.230) 8.735 11.367 ( -4.035 -2.329 -4.488) 6.469 11.865 ( 38.733 22.363 23.747) 50.639 13.499 ( 18.848 10.882 -48.734) 53.373 16.273 ( -13.505 -7.797 15.828) 22.219 16.557 ( -27.847 -16.077 -1.742) 32.202 18.033 ( -13.773 -7.952 21.356) 26.628 18.817 ( -16.152 -9.325 -10.427) 21.367 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 1.605 0.927 9.405) 9.586 1.555 ( -8.845 -5.106 -3.633) 10.840 1.689 ( 5.319 3.071 3.879) 7.265 1.925 ( 0.870 0.503 27.628) 27.646 1.932 ( 0.457 0.264 -5.863) 5.886 3.136 ( 21.336 12.318 7.122) 25.645 3.440 ( 15.947 9.207 -4.944) 19.066 3.457 ( -1.669 -0.964 -37.580) 37.630 4.816 ( 0.190 0.110 25.118) 25.119 5.569 ( 26.185 15.118 -11.897) 32.493 5.961 ( 13.647 7.879 6.148) 16.915 6.117 ( 21.184 12.231 -1.295) 24.495 9.529 ( 5.598 3.232 5.677) 8.603 9.888 ( 5.025 2.901 -8.897) 10.622 10.536 ( -9.572 -5.526 4.744) 12.027 10.823 ( -9.750 -5.629 -6.665) 13.084 10.984 ( -3.999 -2.309 7.665) 8.948 11.281 ( -3.548 -2.049 -4.509) 6.093 12.629 ( 28.288 16.332 19.233) 37.906 13.775 ( 6.869 3.966 -27.035) 28.175 16.033 ( -17.724 -10.233 0.561) 20.473 16.091 ( -4.286 -2.475 -1.986) 5.333 17.704 ( -15.220 -8.787 20.303) 26.853 18.435 ( -17.607 -10.165 -10.147) 22.722 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -1.601 -0.924 -3.311) 3.792 1.349 ( -9.136 -5.274 -2.149) 10.766 1.772 ( 2.376 1.372 2.689) 3.842 1.927 ( -0.698 -0.403 -3.352) 3.447 1.972 ( 3.462 1.999 29.355) 29.626 3.352 ( -7.220 -4.169 -34.003) 35.011 3.584 ( 18.108 10.455 4.381) 21.363 3.790 ( 14.725 8.502 -3.622) 17.385 4.681 ( -8.546 -4.934 26.352) 28.139 5.437 ( -15.984 -9.229 -9.015) 20.541 6.753 ( 40.593 23.437 1.934) 46.913 6.882 ( 36.880 21.292 -2.721) 42.672 9.653 ( 5.500 3.175 5.251) 8.241 9.996 ( 4.646 2.682 -8.922) 10.410 10.347 ( -6.944 -4.009 4.869) 9.381 10.634 ( -6.624 -3.824 -6.344) 9.937 10.896 ( -3.859 -2.228 8.251) 9.378 11.205 ( -3.329 -1.922 -4.613) 6.005 13.139 ( 17.410 10.052 13.586) 24.264 13.848 ( 0.347 0.200 -13.786) 13.792 15.736 ( -8.720 -5.035 3.242) 10.578 16.061 ( 0.541 0.312 -12.538) 12.554 17.358 ( -15.240 -8.799 19.885) 26.554 18.032 ( -17.992 -10.388 -9.303) 22.764 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -8.341 -4.816 -0.229) 9.634 1.253 ( -3.381 -1.952 -7.510) 8.465 1.809 ( 1.106 0.638 1.789) 2.198 1.907 ( -0.922 -0.533 -2.030) 2.293 2.072 ( 4.947 2.856 24.206) 24.870 3.150 ( -10.174 -5.874 -23.872) 26.606 3.943 ( 13.676 7.896 2.944) 16.064 4.088 ( 11.567 6.678 -2.666) 13.620 4.509 ( -6.048 -3.492 17.799) 19.120 5.074 ( -15.527 -8.964 -7.077) 19.275 7.588 ( 32.675 18.865 0.734) 37.737 7.658 ( 30.955 17.872 -1.796) 35.789 9.782 ( 6.032 3.483 4.720) 8.414 10.104 ( 5.038 2.909 -9.042) 10.752 10.232 ( -3.188 -1.841 5.352) 6.495 10.538 ( -1.829 -1.056 -6.514) 6.848 10.805 ( -4.321 -2.495 8.939) 10.237 11.122 ( -4.208 -2.429 -4.627) 6.710 13.433 ( 9.199 5.311 8.311) 13.487 13.818 ( -2.593 -1.497 -6.461) 7.121 15.619 ( -2.248 -1.298 5.123) 5.744 16.086 ( 1.070 0.618 -17.206) 17.250 17.036 ( -12.857 -7.423 19.323) 24.368 17.636 ( -16.950 -9.786 -8.031) 21.156 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -5.926 -3.422 1.686) 7.048 1.177 ( -3.080 -1.778 -7.620) 8.409 1.827 ( 0.595 0.344 1.123) 1.317 1.888 ( -0.793 -0.458 -1.219) 1.525 2.176 ( 3.973 2.294 17.594) 18.182 2.926 ( -8.986 -5.188 -13.924) 17.365 4.194 ( 8.556 4.940 2.140) 10.109 4.302 ( 7.350 4.244 -2.036) 8.728 4.421 ( -1.802 -1.041 8.855) 9.096 4.760 ( -12.056 -6.961 -4.895) 14.757 8.194 ( 20.673 11.936 0.374) 23.874 8.237 ( 19.886 11.481 -1.184) 22.992 9.924 ( 6.420 3.706 4.035) 8.440 10.201 ( 0.175 0.101 6.190) 6.193 10.217 ( 4.609 2.661 -9.235) 10.659 10.545 ( 2.013 1.162 -7.111) 7.481 10.706 ( -4.112 -2.374 9.532) 10.649 11.015 ( -5.157 -2.977 -4.332) 7.363 13.575 ( 3.883 2.242 4.310) 6.219 13.749 ( -3.108 -1.794 -2.474) 4.359 15.611 ( 1.029 0.594 5.807) 5.927 16.087 ( -1.232 -0.712 -16.595) 16.656 16.810 ( -6.636 -3.831 16.189) 17.911 17.286 ( -13.661 -7.887 -6.228) 16.959 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -2.176 -1.256 3.045) 3.948 1.126 ( -1.212 -0.700 -7.232) 7.366 1.837 ( 0.262 0.152 0.690) 0.753 1.874 ( -0.372 -0.215 -0.738) 0.854 2.239 ( 1.483 0.856 13.569) 13.676 2.778 ( -3.594 -2.075 -8.455) 9.419 4.324 ( 2.921 1.687 1.765) 3.807 4.414 ( 2.523 1.456 -1.716) 3.381 4.428 ( 2.506 1.447 2.512) 3.832 4.541 ( -7.256 -4.189 -1.837) 8.578 8.505 ( 6.913 3.991 0.224) 7.986 8.536 ( 6.649 3.839 -0.922) 7.733 10.049 ( 3.843 2.219 3.098) 5.412 10.219 ( 0.793 0.458 6.885) 6.946 10.284 ( 1.038 0.599 -7.925) 8.016 10.596 ( 1.663 0.960 -7.674) 7.910 10.644 ( -1.048 -0.605 8.543) 8.628 10.911 ( -3.200 -1.848 -3.712) 5.238 13.626 ( 0.954 0.551 2.165) 2.430 13.694 ( -1.430 -0.825 -0.583) 1.751 15.642 ( 1.169 0.675 5.520) 5.683 16.043 ( -1.822 -1.052 -11.819) 12.005 16.741 ( -0.346 -0.200 9.793) 9.801 17.050 ( -6.375 -3.681 -4.075) 8.414 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 12.632 21.880 6.057) 25.981 1.130 ( 3.897 6.749 30.935) 31.901 1.492 ( 13.594 23.546 -13.166) 30.209 1.741 ( 7.382 12.786 32.416) 35.620 1.789 ( 4.546 7.874 -13.964) 16.663 2.286 ( 3.506 6.073 15.259) 16.793 2.620 ( 18.600 32.217 12.961) 39.394 2.800 ( 4.637 8.031 -7.305) 11.805 3.284 ( 20.456 35.431 -6.794) 41.472 4.022 ( 3.713 6.431 -51.357) 51.891 5.863 ( -3.623 -6.275 34.810) 35.556 6.615 ( -6.567 -11.374 -2.164) 13.311 9.260 ( 2.630 4.556 6.060) 8.025 9.627 ( 2.568 4.448 -8.520) 9.948 10.427 ( 27.621 47.841 17.917) 58.075 11.045 ( -4.258 -7.375 2.511) 8.879 11.194 ( -1.644 -2.848 6.927) 7.668 11.391 ( -3.687 -6.386 -2.472) 7.777 11.477 ( -1.696 -2.938 -4.616) 5.728 12.572 ( 29.126 50.448 -86.147) 103.993 16.964 ( -21.862 -37.866 41.456) 60.252 17.438 ( -17.947 -31.085 -1.393) 35.921 18.390 ( -6.826 -11.824 26.456) 29.771 19.232 ( -7.294 -12.634 -8.725) 16.999 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 2.714 2.752 29.272) 29.526 1.435 ( 9.500 13.735 5.490) 17.580 1.782 ( -3.719 -4.150 -7.054) 8.989 1.836 ( 5.987 8.563 -11.786) 15.751 1.895 ( 2.513 3.269 22.478) 22.853 2.541 ( 12.927 19.376 14.747) 27.569 3.021 ( 9.128 13.745 -6.931) 17.897 3.238 ( 16.392 17.041 -12.716) 26.847 4.161 ( 36.401 39.132 -4.493) 53.634 4.296 ( 17.208 18.070 -25.655) 35.789 5.738 ( -3.354 -4.277 27.869) 28.394 6.364 ( -9.860 -11.766 -3.506) 15.747 9.370 ( 4.008 6.047 5.943) 9.378 9.735 ( 4.033 5.715 -8.640) 11.116 10.852 ( -8.202 -7.610 4.319) 11.993 11.067 ( 0.326 -1.938 -1.281) 2.346 11.135 ( -4.128 -3.050 2.684) 5.792 11.407 ( -3.096 -2.642 -4.529) 6.089 11.541 ( 27.669 29.887 23.190) 46.867 13.316 ( 19.116 21.129 -58.726) 65.273 16.400 ( -14.069 -16.244 23.586) 31.908 16.789 ( -22.964 -26.596 -2.143) 35.204 18.138 ( -9.859 -11.591 22.081) 26.817 18.941 ( -11.633 -13.554 -10.292) 20.615 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 2.214 1.893 16.129) 16.390 1.632 ( -4.864 -4.224 -2.989) 7.102 1.655 ( 2.669 4.896 2.835) 6.255 1.908 ( 0.761 -0.096 10.543) 10.570 1.942 ( 0.359 1.843 8.027) 8.244 3.021 ( 15.372 25.289 8.201) 30.709 3.348 ( 10.302 15.689 -8.582) 20.638 3.462 ( 2.983 4.280 -31.659) 32.086 4.749 ( 11.017 8.228 14.958) 20.318 5.189 ( 39.513 32.448 -6.191) 51.502 5.812 ( 13.629 11.364 8.612) 19.724 6.077 ( -8.414 -9.944 -2.103) 13.195 9.503 ( 3.984 6.941 5.756) 9.859 9.863 ( 3.844 6.418 -8.795) 11.546 10.626 ( -8.826 -8.068 4.518) 12.783 10.902 ( -8.059 -8.843 -6.568) 13.649 11.035 ( -4.006 -1.966 7.330) 8.581 11.327 ( -3.631 -1.694 -4.505) 6.029 12.337 ( 28.430 24.530 21.465) 43.252 13.686 ( 9.528 7.603 -34.730) 36.807 16.135 ( -5.930 -5.717 4.111) 9.206 16.212 ( -18.300 -18.031 -0.351) 25.693 17.833 ( -12.207 -12.361 20.640) 26.978 18.586 ( -14.221 -14.096 -10.370) 22.549 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -0.017 0.391 1.127) 1.193 1.443 ( -8.390 -6.194 -2.788) 10.795 1.750 ( 2.197 2.465 3.116) 4.540 1.914 ( 0.729 -1.254 4.579) 4.803 1.961 ( 0.789 2.087 20.618) 20.738 3.389 ( -2.403 -3.385 -32.848) 33.109 3.518 ( 11.171 23.856 2.341) 26.446 3.745 ( 9.126 21.370 -4.872) 23.742 4.753 ( -5.829 -5.731 27.904) 29.077 5.577 ( -11.029 -9.508 -10.929) 18.206 6.320 ( 37.623 25.711 3.783) 45.725 6.489 ( 33.951 22.711 -2.746) 40.939 9.633 ( 3.338 7.129 5.453) 9.576 9.983 ( 2.801 6.599 -8.884) 11.415 10.414 ( -7.339 -6.738 4.579) 10.965 10.689 ( -6.852 -7.720 -6.298) 12.092 10.953 ( -4.130 -0.767 8.001) 9.037 11.255 ( -3.624 -0.622 -4.531) 5.835 12.937 ( 20.151 14.823 16.092) 29.744 13.826 ( 2.951 1.241 -18.675) 18.948 15.829 ( -10.638 -10.041 2.292) 14.807 16.059 ( -0.633 -0.919 -9.038) 9.107 17.495 ( -13.188 -12.569 20.106) 27.132 18.195 ( -15.491 -14.248 -9.733) 23.189 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -8.479 -5.330 -1.103) 10.076 1.292 ( -2.858 -1.098 -6.519) 7.202 1.791 ( 1.388 0.273 2.141) 2.566 1.901 ( -0.006 -2.110 -1.712) 2.718 2.029 ( 3.684 3.487 26.035) 26.525 3.233 ( -7.666 -7.755 -28.125) 30.165 3.920 ( 7.795 22.981 3.434) 24.508 4.084 ( 5.999 20.916 -3.229) 21.997 4.581 ( -6.734 -4.419 21.720) 23.166 5.232 ( -14.711 -11.179 -7.876) 20.085 7.197 ( 36.016 21.417 1.073) 41.916 7.287 ( 33.746 19.627 -2.177) 39.099 9.757 ( 3.404 6.780 5.070) 9.125 10.090 ( 2.492 6.461 -8.914) 11.288 10.259 ( -4.254 -4.528 4.749) 7.820 10.539 ( -2.930 -5.545 -6.244) 8.850 10.876 ( -4.818 0.144 8.609) 9.866 11.187 ( -4.335 -0.030 -4.575) 6.303 13.319 ( 12.155 8.408 10.614) 18.196 13.838 ( -1.001 -0.866 -9.333) 9.427 15.642 ( -3.752 -4.408 4.521) 7.345 16.068 ( 1.291 0.135 -15.888) 15.941 17.157 ( -12.302 -11.586 19.805) 26.035 17.795 ( -15.446 -13.778 -8.658) 22.436 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -7.235 -3.781 0.837) 8.206 1.221 ( -3.773 -1.163 -7.745) 8.693 1.809 ( 1.209 -0.786 1.241) 1.902 1.879 ( 0.050 -2.432 -1.411) 2.813 2.133 ( 4.188 3.213 20.122) 20.803 3.009 ( -8.634 -8.292 -17.675) 21.348 4.211 ( 3.025 16.916 3.397) 17.517 4.337 ( 1.861 15.756 -1.612) 15.947 4.481 ( -4.016 4.864 10.752) 12.465 4.901 ( -13.002 -7.712 -5.869) 16.217 7.909 ( 27.279 13.605 0.474) 30.487 7.959 ( 26.289 12.617 -1.352) 29.192 9.885 ( 4.570 5.737 4.698) 8.711 10.166 ( 0.134 -1.064 0.810) 1.344 10.217 ( 2.055 4.889 -4.698) 7.085 10.485 ( 1.724 -4.007 -6.599) 7.911 10.792 ( -5.733 1.168 9.207) 10.909 11.103 ( -5.832 0.368 -4.447) 7.343 13.531 ( 5.782 5.008 6.027) 9.739 13.794 ( -3.053 -0.476 -4.136) 5.162 15.593 ( 0.577 -1.353 5.655) 5.843 16.081 ( 0.413 -1.482 -17.660) 17.727 16.879 ( -8.297 -8.340 18.217) 21.685 17.419 ( -13.596 -12.258 -7.106) 19.636 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -4.488 -1.525 2.576) 5.395 1.156 ( -2.799 -0.206 -7.329) 7.848 1.819 ( 1.214 -1.235 0.615) 1.838 1.858 ( 0.475 -2.585 -0.830) 2.756 2.217 ( 2.584 1.835 14.625) 14.964 2.814 ( -5.310 -6.022 -10.048) 12.862 4.330 ( 1.144 3.022 3.888) 5.056 4.442 ( -1.527 7.209 0.076) 7.369 4.551 ( -4.755 18.176 0.605) 18.798 4.670 ( -10.030 2.319 -2.750) 10.656 8.360 ( 15.164 4.928 0.248) 15.947 8.393 ( 14.833 4.305 -0.920) 15.473 10.018 ( 5.707 3.237 4.423) 7.912 10.155 ( 0.488 -1.652 4.272) 4.606 10.316 ( 1.570 6.101 -7.707) 9.955 10.498 ( 4.445 -5.429 -6.838) 9.798 10.719 ( -4.938 3.359 9.058) 10.849 11.006 ( -6.303 1.742 -4.054) 7.694 13.628 ( 1.328 3.533 3.025) 4.837 13.740 ( -3.370 1.218 -1.360) 3.833 15.614 ( 2.251 -0.270 5.576) 6.019 16.043 ( -1.250 -4.009 -13.673) 14.303 16.740 ( -1.500 -3.127 12.367) 12.845 17.118 ( -8.936 -9.201 -4.974) 13.756 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.577 1.000 3.318) 3.514 1.131 ( -0.677 1.173 -7.085) 7.213 1.824 ( 0.842 -1.459 0.312) 1.713 1.848 ( 1.370 -2.372 -0.516) 2.787 2.249 ( -0.072 0.125 12.544) 12.545 2.737 ( 1.192 -2.064 -7.418) 7.792 4.365 ( -0.243 0.421 1.637) 1.708 4.433 ( 0.752 -1.302 -0.872) 1.738 4.605 ( -9.271 16.058 -0.137) 18.542 4.613 ( -8.730 15.121 -0.274) 17.462 8.512 ( 1.893 -3.279 0.175) 3.791 8.539 ( 2.084 -3.609 -0.785) 4.241 10.114 ( 4.853 -8.405 6.037) 11.430 10.130 ( -3.220 5.578 2.297) 6.838 10.360 ( -2.938 5.089 -6.289) 8.607 10.511 ( 4.665 -8.081 -7.099) 11.724 10.697 ( -2.980 5.162 8.023) 9.995 10.954 ( -2.792 4.836 -3.759) 6.732 13.655 ( -1.450 2.511 1.982) 3.512 13.715 ( -1.751 3.032 -0.445) 3.529 15.638 ( 0.649 -1.124 5.164) 5.324 16.002 ( 1.740 -3.013 -10.149) 10.729 16.728 ( 0.684 -1.185 7.764) 7.884 16.982 ( 1.751 -3.033 -3.354) 4.850 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 1.602 2.775 18.571) 18.845 1.641 ( 2.552 4.420 2.409) 5.644 1.672 ( -2.406 -4.168 -2.943) 5.641 1.901 ( 0.162 0.280 8.669) 8.675 1.949 ( 0.961 1.665 9.074) 9.276 3.034 ( 16.513 28.602 8.357) 34.067 3.344 ( 8.659 14.998 -12.874) 21.579 3.456 ( 5.629 9.750 -25.041) 27.455 4.682 ( 9.152 15.851 8.422) 20.148 4.994 ( 25.561 44.274 -4.985) 51.365 5.755 ( 5.961 10.325 12.132) 17.010 6.103 ( -8.175 -14.159 -2.633) 16.560 9.507 ( 4.427 7.668 5.736) 10.550 9.865 ( 4.212 7.295 -8.689) 12.102 10.665 ( -6.118 -10.597 4.232) 12.947 10.927 ( -5.904 -10.227 -6.280) 13.375 11.062 ( -1.925 -3.334 7.096) 8.073 11.353 ( -1.658 -2.872 -4.505) 5.594 12.205 ( 19.316 33.456 22.368) 44.640 13.636 ( 6.770 11.726 -37.994) 40.335 16.160 ( -4.817 -8.344 6.647) 11.705 16.282 ( -13.849 -23.988 -0.680) 27.707 17.876 ( -8.710 -15.087 20.806) 27.136 18.638 ( -9.997 -17.315 -10.439) 22.554 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.864 1.358 4.662) 4.932 1.502 ( -6.172 -7.418 -3.263) 10.187 1.745 ( 1.552 2.687 2.999) 4.315 1.894 ( -0.040 -1.312 6.700) 6.828 1.969 ( 0.462 1.381 17.505) 17.565 3.395 ( -2.169 -3.260 -34.471) 34.693 3.590 ( 13.747 30.205 4.324) 33.466 3.825 ( 10.753 25.403 -5.310) 28.092 4.771 ( -2.590 -4.313 27.138) 27.600 5.617 ( -0.743 -1.722 -13.600) 13.729 6.051 ( 21.023 23.222 6.163) 31.925 6.223 ( 24.234 26.155 -1.875) 35.705 9.654 ( 3.600 7.895 5.541) 10.295 10.005 ( 3.398 7.531 -8.779) 12.055 10.462 ( -6.566 -8.264 4.148) 11.341 10.720 ( -6.492 -9.323 -6.231) 12.957 11.003 ( -2.474 -1.325 7.941) 8.422 11.299 ( -2.246 -1.288 -4.415) 5.118 12.784 ( 17.432 20.962 17.636) 32.470 13.789 ( 3.372 3.232 -22.123) 22.611 15.888 ( -10.230 -14.391 1.865) 17.755 16.062 ( -1.359 -2.088 -6.718) 7.165 17.560 ( -10.778 -15.398 20.313) 27.675 18.277 ( -12.452 -17.402 -9.966) 23.605 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -5.362 -4.181 -2.714) 7.321 1.325 ( -3.292 -2.411 -4.051) 5.750 1.772 ( 0.704 -0.201 2.205) 2.323 1.875 ( 0.055 -2.719 0.144) 2.724 2.013 ( 2.289 3.202 25.018) 25.326 3.267 ( -5.831 -8.278 -30.058) 31.718 4.068 ( 7.399 29.886 3.522) 30.989 4.225 ( 6.201 24.825 -2.517) 25.711 4.648 ( -4.928 -2.123 22.774) 23.397 5.348 ( -12.323 -12.239 -8.617) 19.388 6.833 ( 32.547 25.794 1.555) 41.557 6.944 ( 29.909 23.126 -2.444) 37.886 9.773 ( 2.494 5.835 5.460) 8.371 10.118 ( 2.094 6.053 -8.785) 10.872 10.299 ( -5.142 -3.958 3.932) 7.587 10.548 ( -4.639 -5.754 -6.144) 9.611 10.950 ( -3.255 0.333 8.490) 9.099 11.251 ( -2.861 -0.004 -4.344) 5.201 13.202 ( 13.004 12.452 12.398) 21.860 13.835 ( 0.731 0.214 -12.007) 12.031 15.658 ( -4.832 -7.251 4.211) 9.678 16.050 ( 0.605 -0.267 -14.700) 14.715 17.225 ( -11.021 -14.679 20.179) 27.279 17.888 ( -13.418 -16.988 -9.052) 23.464 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -7.078 -4.416 0.152) 8.344 1.275 ( -3.318 -0.625 -7.739) 8.443 1.775 ( 1.037 -1.965 1.266) 2.557 1.845 ( 0.207 -3.661 -1.286) 3.885 2.100 ( 3.623 3.696 21.666) 22.275 3.056 ( -7.701 -10.181 -20.288) 23.970 4.340 ( -1.132 7.832 8.715) 11.771 4.472 ( 1.318 17.203 1.291) 17.302 4.693 ( -2.443 25.072 4.707) 25.627 5.052 ( -11.690 -3.726 -6.094) 13.700 7.566 ( 29.164 16.012 0.596) 33.276 7.625 ( 27.818 14.569 -1.504) 31.438 9.850 ( 3.105 0.427 5.706) 6.510 10.185 ( 0.527 2.019 -5.581) 5.958 10.232 ( -1.006 2.431 0.609) 2.700 10.463 ( -2.027 -0.039 -6.678) 6.979 10.896 ( -4.388 1.755 9.040) 10.200 11.196 ( -4.175 0.721 -4.200) 5.966 13.477 ( 8.016 8.206 7.705) 13.819 13.834 ( -1.262 0.930 -6.027) 6.227 15.568 ( -0.367 -3.211 5.529) 6.404 16.055 ( 0.499 -1.884 -17.890) 17.996 16.923 ( -8.655 -11.855 19.321) 24.265 17.505 ( -12.745 -15.693 -7.688) 21.629 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -5.597 -1.932 2.067) 6.271 1.212 ( -3.532 0.259 -7.442) 8.241 1.773 ( 1.677 -2.968 0.491) 3.444 1.814 ( 0.696 -4.161 -1.025) 4.341 2.191 ( 3.051 2.612 15.597) 16.106 2.838 ( -6.187 -9.002 -11.629) 15.955 4.329 ( -0.357 -1.202 6.478) 6.598 4.539 ( -4.521 -0.317 -1.981) 4.946 4.903 ( -7.070 30.625 0.299) 31.432 4.961 ( -9.658 21.905 -1.698) 24.000 8.102 ( 21.058 5.813 0.265) 21.847 8.134 ( 20.510 4.908 -0.866) 21.106 9.895 ( 5.390 -5.550 6.281) 9.965 10.209 ( -0.698 4.912 -1.126) 5.087 10.279 ( 3.960 -0.298 -4.029) 5.658 10.463 ( -1.444 4.345 -7.431) 8.729 10.842 ( -4.862 3.724 9.206) 11.057 11.124 ( -5.402 1.436 -3.811) 6.765 13.642 ( 3.163 6.764 4.280) 8.606 13.819 ( -2.884 3.486 -2.601) 5.219 15.566 ( 2.325 -1.511 5.516) 6.174 16.013 ( -1.087 -5.825 -15.143) 16.261 16.732 ( -3.000 -6.267 14.550) 16.124 17.168 ( -9.937 -13.153 -5.735) 17.454 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -2.821 0.684 3.386) 4.460 1.170 ( -2.277 1.633 -6.927) 7.472 1.776 ( 2.341 -3.301 -0.071) 4.047 1.789 ( 1.336 -4.267 -0.529) 4.502 2.245 ( 1.132 0.949 11.705) 11.798 2.699 ( -1.215 -5.584 -7.040) 9.068 4.336 ( 2.315 -0.610 2.229) 3.271 4.426 ( -3.204 -4.907 -1.231) 5.988 5.027 ( -13.103 29.250 -0.099) 32.051 5.033 ( -13.559 28.651 -0.254) 31.698 8.378 ( 10.101 -3.300 0.139) 10.628 8.398 ( 10.087 -3.898 -0.565) 10.829 9.925 ( 6.402 -9.149 6.753) 13.050 10.246 ( -0.824 4.104 -2.370) 4.810 10.340 ( 4.293 -2.898 -3.224) 6.101 10.472 ( -3.271 5.339 -6.787) 9.234 10.816 ( -3.939 6.062 8.059) 10.826 11.057 ( -4.366 3.054 -3.256) 6.245 13.720 ( -1.150 5.946 2.500) 6.552 13.808 ( -3.734 5.836 -0.978) 6.997 15.599 ( 2.514 -1.392 4.601) 5.425 15.931 ( 0.506 -7.302 -9.280) 11.820 16.693 ( 1.761 -1.762 7.280) 7.695 16.938 ( -3.436 -8.966 -3.294) 10.152 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.123 -0.213 -4.263) 4.270 1.351 ( -4.555 -7.889 -1.943) 9.314 1.765 ( -0.171 -0.296 1.943) 1.972 1.859 ( -1.259 -2.180 1.081) 2.740 2.009 ( 1.713 2.966 24.411) 24.650 3.275 ( -4.932 -8.543 -30.636) 32.185 4.169 ( 15.924 27.581 2.960) 31.985 4.296 ( 10.867 18.822 0.133) 21.734 4.687 ( 0.114 0.198 21.291) 21.292 5.396 ( -7.991 -13.841 -9.061) 18.372 6.670 ( 19.552 33.864 1.880) 39.148 6.791 ( 17.555 30.407 -2.524) 35.202 9.780 ( 2.496 4.324 5.620) 7.517 10.130 ( 2.598 4.500 -8.666) 10.105 10.329 ( -2.653 -4.595 3.524) 6.369 10.565 ( -3.390 -5.872 -6.202) 9.189 10.981 ( -0.558 -0.967 8.489) 8.562 11.276 ( -0.665 -1.153 -4.188) 4.395 13.148 ( 9.509 16.469 13.099) 23.092 13.828 ( 0.729 1.263 -13.154) 13.234 15.664 ( -4.959 -8.589 4.148) 10.751 16.044 ( -0.138 -0.239 -14.222) 14.225 17.246 ( -9.456 -16.378 20.335) 27.770 17.919 ( -11.018 -19.084 -9.192) 23.876 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -5.190 -5.659 -0.252) 7.682 1.312 ( -1.663 -0.658 -7.695) 7.900 1.745 ( -0.334 -2.442 1.283) 2.779 1.812 ( -0.865 -3.576 -1.054) 3.827 2.083 ( 2.788 3.937 22.312) 22.828 3.075 ( -6.900 -11.084 -21.546) 25.193 4.390 ( -2.417 -2.219 12.524) 12.947 4.592 ( 4.831 15.346 0.371) 16.093 4.944 ( 6.962 28.615 2.215) 29.533 5.198 ( -4.553 2.418 -5.540) 7.567 7.298 ( 21.973 21.394 0.754) 30.677 7.364 ( 20.547 19.535 -1.655) 28.400 9.808 ( 0.154 -2.377 6.079) 6.529 10.162 ( 0.249 -2.007 -7.993) 8.245 10.299 ( -0.832 3.818 2.683) 4.740 10.513 ( -0.939 2.331 -7.061) 7.495 10.962 ( -1.668 0.752 9.024) 9.207 11.250 ( -1.779 -0.241 -3.861) 4.257 13.432 ( 8.205 11.442 8.783) 16.595 13.853 ( 0.619 2.011 -7.416) 7.709 15.548 ( -1.689 -4.107 5.554) 7.111 16.034 ( -0.380 -1.832 -17.909) 18.006 16.942 ( -8.452 -13.783 19.883) 25.627 17.545 ( -11.483 -17.887 -7.993) 22.708 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -4.937 -2.772 1.692) 5.909 1.271 ( -2.793 0.372 -7.673) 8.174 1.715 ( 0.708 -4.069 0.675) 4.185 1.763 ( -0.104 -4.587 -1.370) 4.789 2.168 ( 2.841 3.207 16.330) 16.883 2.849 ( -6.547 -10.726 -12.698) 17.865 4.324 ( -1.442 -2.790 7.838) 8.444 4.587 ( -5.225 -6.244 -2.979) 8.670 5.313 ( -1.106 34.568 0.117) 34.586 5.343 ( -2.527 30.322 -0.962) 30.442 7.803 ( 20.353 7.842 0.331) 21.814 7.837 ( 19.527 6.830 -0.883) 20.706 9.771 ( 1.545 -6.665 6.580) 9.493 10.136 ( 2.022 -5.695 -7.687) 9.778 10.350 ( -0.866 8.437 1.997) 8.713 10.545 ( -0.978 5.847 -7.727) 9.739 10.940 ( -2.725 2.760 9.207) 9.991 11.207 ( -3.290 0.246 -3.291) 4.661 13.651 ( 5.391 9.781 5.443) 12.424 13.892 ( -0.322 5.292 -3.903) 6.583 15.515 ( 1.137 -2.313 5.567) 6.134 15.976 ( -1.987 -6.551 -16.062) 17.460 16.721 ( -4.251 -8.302 15.958) 18.484 17.197 ( -10.041 -15.549 -6.240) 19.533 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -3.645 0.144 3.388) 4.978 1.233 ( -2.851 1.976 -6.894) 7.717 1.693 ( 2.069 -5.039 0.223) 5.452 1.723 ( 1.041 -4.965 -1.214) 5.217 2.232 ( 1.729 1.633 11.192) 11.442 2.670 ( -3.194 -7.928 -7.029) 11.067 4.297 ( 0.864 -1.614 3.332) 3.801 4.431 ( -4.151 -6.817 -1.925) 8.210 5.560 ( -10.538 35.736 -0.043) 37.258 5.566 ( -10.607 35.374 -0.239) 36.931 8.122 ( 15.022 -4.022 0.167) 15.552 8.139 ( 14.682 -4.618 -0.412) 15.397 9.745 ( 4.083 -8.469 7.041) 11.746 10.129 ( 4.380 -7.259 -7.918) 11.600 10.417 ( -1.634 9.034 1.245) 9.265 10.573 ( -2.255 5.020 -6.896) 8.823 10.931 ( -2.848 5.267 8.088) 10.063 11.149 ( -3.908 1.037 -2.372) 4.687 13.799 ( 0.972 9.167 3.439) 9.839 13.937 ( -2.623 8.567 -1.992) 9.178 15.533 ( 3.074 -1.902 4.223) 5.559 15.853 ( -1.740 -10.210 -9.321) 13.934 16.643 ( 1.081 -2.898 8.092) 8.663 16.920 ( -6.376 -12.019 -3.791) 14.124 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -1.339 2.319 4.086) 4.885 1.218 ( -1.850 3.204 -6.544) 7.517 1.687 ( 3.037 -5.260 0.081) 6.074 1.707 ( 2.526 -4.376 -1.124) 5.176 2.255 ( -0.103 0.178 9.229) 9.232 2.603 ( 2.437 -4.221 -5.152) 7.092 4.318 ( 1.031 -1.786 0.734) 2.189 4.340 ( 1.659 -2.873 -0.151) 3.321 5.646 ( -19.141 33.154 -0.026) 38.283 5.651 ( -19.197 33.250 -0.194) 38.395 8.229 ( 6.858 -11.878 0.122) 13.716 8.240 ( 7.022 -12.162 -0.247) 14.046 9.739 ( 5.241 -9.078 7.234) 12.736 10.132 ( 4.741 -8.212 -8.072) 12.453 10.453 ( -4.276 7.406 0.719) 8.582 10.574 ( -2.589 4.484 -5.720) 7.715 10.938 ( -3.464 6.000 6.779) 9.693 11.116 ( -1.632 2.827 -1.723) 3.692 13.853 ( -4.204 7.281 2.791) 8.859 13.959 ( -5.287 9.158 -1.389) 10.665 15.559 ( 1.571 -2.721 2.947) 4.308 15.774 ( 4.768 -8.259 -5.589) 11.053 16.662 ( 1.061 -1.837 3.435) 4.038 16.784 ( 3.579 -6.198 -1.589) 7.332 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -2.473 -4.283 1.558) 5.185 1.300 ( -0.349 -0.604 -7.872) 7.902 1.686 ( -1.925 -3.335 0.882) 3.950 1.739 ( -2.175 -3.767 -1.540) 4.615 2.160 ( 2.152 3.728 16.613) 17.162 2.852 ( -6.543 -11.333 -13.065) 18.492 4.323 ( -1.861 -3.224 8.264) 9.064 4.600 ( -4.697 -8.135 -3.210) 9.927 5.511 ( 16.027 27.760 0.007) 32.054 5.533 ( 14.328 24.816 -0.728) 28.664 7.651 ( 8.390 14.531 0.396) 16.784 7.688 ( 7.707 13.350 -0.936) 15.443 9.724 ( -2.908 -5.036 6.629) 8.818 10.089 ( -2.374 -4.112 -7.551) 8.920 10.403 ( 3.322 5.754 1.550) 6.822 10.584 ( 2.138 3.702 -7.709) 8.815 10.978 ( 0.561 0.972 9.187) 9.255 11.236 ( -0.701 -1.214 -3.017) 3.326 13.652 ( 6.406 11.095 5.929) 14.117 13.922 ( 2.902 5.026 -4.503) 7.346 15.492 ( -1.031 -1.786 5.644) 6.009 15.960 ( -3.550 -6.149 -16.383) 17.855 16.716 ( -5.066 -8.774 16.446) 19.316 17.206 ( -9.573 -16.581 -6.418) 20.194 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -2.348 -0.977 3.433) 4.272 1.291 ( -1.264 1.604 -7.123) 7.410 1.626 ( -0.277 -4.764 0.544) 4.803 1.670 ( -0.893 -4.894 -1.617) 5.231 2.222 ( 1.629 2.200 10.988) 11.324 2.654 ( -4.624 -8.876 -7.093) 12.266 4.277 ( -0.527 -1.919 3.911) 4.388 4.433 ( -4.466 -7.687 -2.231) 9.166 5.986 ( 3.775 33.653 -0.109) 33.864 5.988 ( 3.883 33.420 -0.150) 33.645 7.859 ( 9.336 -2.194 0.261) 9.594 7.878 ( 8.835 -2.746 -0.405) 9.261 9.639 ( -0.350 -6.301 7.156) 9.541 10.026 ( 0.312 -4.990 -7.845) 9.302 10.502 ( 1.094 6.601 0.373) 6.701 10.635 ( -0.206 3.039 -6.837) 7.485 11.002 ( -0.232 3.490 8.080) 8.804 11.202 ( -2.069 -0.715 -1.689) 2.765 13.853 ( 4.319 10.589 4.216) 12.188 14.037 ( 1.852 9.136 -2.926) 9.771 15.475 ( 1.025 -1.864 4.239) 4.743 15.802 ( -4.534 -10.735 -9.738) 15.187 16.609 ( -0.850 -3.409 8.948) 9.613 16.915 ( -7.399 -13.023 -4.221) 15.561 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -1.794 1.507 4.713) 5.263 1.288 ( -2.076 3.478 -6.454) 7.620 1.591 ( 1.912 -5.040 0.199) 5.394 1.622 ( 1.424 -5.345 -1.528) 5.739 2.255 ( 0.562 0.730 7.590) 7.646 2.539 ( -0.489 -5.384 -4.185) 6.837 4.271 ( 1.619 -1.070 1.229) 2.297 4.317 ( -2.069 -4.586 -0.584) 5.065 6.262 ( -11.829 35.614 -0.028) 37.527 6.268 ( -11.673 35.688 -0.207) 37.550 7.938 ( 10.452 -14.813 0.218) 18.130 7.947 ( 10.241 -15.023 -0.089) 18.181 9.594 ( 2.453 -6.447 7.521) 10.205 10.001 ( 2.481 -5.385 -8.189) 10.110 10.564 ( -1.097 5.739 -0.789) 5.896 10.642 ( -1.570 2.220 -5.146) 5.820 11.034 ( -1.315 4.841 6.094) 7.893 11.162 ( -1.918 0.260 -0.182) 1.944 13.982 ( -0.956 8.940 3.556) 9.668 14.134 ( -2.733 10.704 -2.353) 11.295 15.493 ( 3.195 -2.086 1.786) 4.213 15.639 ( -0.752 -10.974 -3.998) 11.704 16.608 ( 2.981 -0.948 2.832) 4.219 16.715 ( -3.420 -8.629 -1.439) 9.393 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.064 0.111 5.041) 5.043 1.330 ( 1.305 2.260 -6.773) 7.258 1.544 ( -1.845 -3.195 0.335) 3.705 1.578 ( -2.445 -4.234 -1.520) 5.120 2.253 ( 0.596 1.032 7.024) 7.125 2.516 ( -2.888 -5.001 -3.894) 6.965 4.252 ( -0.371 -0.642 1.538) 1.707 4.313 ( -2.602 -4.507 -0.826) 5.269 6.588 ( 15.530 26.899 -0.108) 31.061 6.592 ( 15.645 27.098 -0.203) 31.291 7.726 ( -6.089 -10.547 0.336) 12.184 7.738 ( -6.262 -10.845 -0.057) 12.523 9.541 ( -2.007 -3.477 7.636) 8.627 9.953 ( -1.428 -2.474 -8.264) 8.744 10.601 ( 2.073 3.590 -1.322) 4.351 10.667 ( 0.276 0.478 -5.070) 5.100 11.069 ( 1.815 3.143 5.932) 6.954 11.180 ( -0.846 -1.465 0.455) 1.752 14.037 ( 4.317 7.477 3.997) 9.514 14.217 ( 4.743 8.215 -2.977) 9.943 15.446 ( -0.492 -0.852 1.834) 2.081 15.593 ( -5.547 -9.608 -4.045) 11.809 16.575 ( -0.182 -0.315 3.340) 3.359 16.705 ( -4.743 -8.215 -1.859) 9.667 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.574 0.995 5.775) 5.888 1.359 ( -1.870 3.238 -6.945) 7.888 1.515 ( 1.370 -2.373 -0.030) 2.741 1.526 ( 2.176 -3.769 -0.955) 4.456 2.263 ( -0.101 0.175 5.562) 5.565 2.467 ( 1.099 -1.904 -2.880) 3.624 4.254 ( 0.553 -0.958 0.392) 1.173 4.260 ( 0.558 -0.967 0.156) 1.128 6.909 ( -16.561 28.685 -0.178) 33.123 6.916 ( -16.565 28.691 -0.407) 33.132 7.565 ( 12.450 -21.564 0.465) 24.904 7.573 ( 12.462 -21.584 0.206) 24.924 9.507 ( 1.341 -2.323 7.834) 8.280 9.929 ( 1.078 -1.867 -8.463) 8.733 10.640 ( -1.256 2.176 -2.443) 3.504 10.665 ( -0.161 0.279 -3.926) 3.940 11.109 ( -1.564 2.709 4.383) 5.385 11.157 ( 0.457 -0.791 2.038) 2.234 14.115 ( -2.246 3.891 4.132) 6.104 14.307 ( -3.220 5.577 -3.308) 7.240 15.458 ( 1.059 -1.833 -0.495) 2.174 15.468 ( 2.683 -4.648 -0.876) 5.438 16.595 ( 1.233 -2.135 0.486) 2.513 16.601 ( 0.717 -1.243 0.258) 1.458 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 0.000 -12.723) 12.723 0.540 ( -0.000 0.000 -12.723) 12.723 0.540 ( -0.000 0.000 12.723) 12.723 0.540 ( 0.000 -0.000 12.723) 12.723 2.463 ( 0.000 -0.000 -12.023) 12.023 2.463 ( -0.000 -0.000 -12.023) 12.023 2.463 ( 0.000 0.000 12.023) 12.023 2.463 ( 0.000 0.000 12.023) 12.023 2.700 ( 0.000 0.000 -63.343) 63.343 2.700 ( 0.000 0.000 63.343) 63.343 6.711 ( 0.000 0.000 -28.498) 28.498 6.711 ( 0.000 -0.000 28.498) 28.498 9.340 ( -0.000 0.000 -9.941) 9.941 9.340 ( 0.000 -0.000 -9.941) 9.941 9.340 ( 0.000 0.000 9.941) 9.941 9.340 ( -0.000 0.000 9.941) 9.941 11.414 ( 0.000 0.000 -7.570) 7.570 11.414 ( 0.000 0.000 -7.570) 7.570 11.414 ( 0.000 0.000 7.570) 7.570 11.414 ( -0.000 -0.000 7.570) 7.570 18.214 ( 0.000 0.000 -2.925) 2.925 18.214 ( 0.000 -0.000 2.925) 2.925 19.453 ( 0.000 -0.000 -3.986) 3.986 19.453 ( 0.000 0.000 3.986) 3.986 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 22.035 12.722 -10.763) 27.626 0.862 ( 22.035 12.722 10.763) 27.626 1.146 ( 31.493 18.182 -12.077) 38.318 1.146 ( 31.493 18.182 12.077) 38.318 2.497 ( 3.255 1.880 -12.541) 13.093 2.497 ( 3.255 1.880 12.541) 13.093 2.547 ( 5.931 3.424 -2.129) 7.171 2.547 ( 5.931 3.424 2.129) 7.171 2.796 ( 12.622 7.287 -44.985) 47.287 2.796 ( 12.622 7.287 44.985) 47.287 6.578 ( -9.153 -5.284 -22.161) 24.552 6.578 ( -9.153 -5.284 22.161) 24.552 9.369 ( 2.579 1.489 -9.930) 10.367 9.369 ( 2.579 1.489 9.930) 10.367 10.124 ( 55.671 32.142 -33.671) 72.568 10.124 ( 55.671 32.142 33.671) 72.568 11.376 ( -2.506 -1.447 -6.101) 6.753 11.376 ( -2.506 -1.447 6.101) 6.753 11.391 ( -2.032 -1.173 -7.600) 7.954 11.391 ( -2.032 -1.173 7.600) 7.954 17.896 ( -27.103 -15.648 -0.923) 31.310 17.896 ( -27.103 -15.648 0.923) 31.310 19.203 ( -16.828 -9.716 -16.386) 25.419 19.203 ( -16.828 -9.716 16.386) 25.419 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 18.734 10.816 -10.863) 24.206 1.344 ( 18.734 10.816 10.863) 24.206 1.567 ( 6.592 3.806 -13.258) 15.288 1.567 ( 6.592 3.806 13.258) 15.288 2.626 ( 1.667 0.962 -37.201) 37.250 2.626 ( 1.667 0.962 37.201) 37.250 2.628 ( 8.971 5.179 -13.222) 16.796 2.628 ( 8.971 5.179 13.222) 16.796 3.447 ( 42.116 24.316 -4.756) 48.864 3.447 ( 42.116 24.316 4.756) 48.864 6.351 ( -10.921 -6.305 -17.596) 21.648 6.351 ( -10.921 -6.305 17.596) 21.648 9.452 ( 4.609 2.661 -9.910) 11.248 9.452 ( 4.609 2.661 9.910) 11.248 11.021 ( 4.822 2.784 -7.300) 9.181 11.021 ( 4.822 2.784 7.300) 9.181 11.326 ( -3.546 -2.047 -7.652) 8.679 11.326 ( -3.546 -2.047 7.652) 8.679 11.632 ( 39.384 22.739 -37.023) 58.642 11.632 ( 39.384 22.739 37.023) 58.642 17.159 ( -33.994 -19.627 -8.361) 40.134 17.159 ( -33.994 -19.627 8.361) 40.134 18.841 ( -15.269 -8.816 -21.710) 27.968 18.841 ( -15.269 -8.816 21.710) 27.968 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -3.631 -2.097 -9.927) 10.776 1.576 ( -3.631 -2.097 9.927) 10.776 1.661 ( 9.491 5.480 -9.446) 14.469 1.661 ( 9.491 5.480 9.446) 14.469 2.650 ( 0.562 0.325 -41.721) 41.726 2.650 ( 0.562 0.325 41.721) 41.726 2.911 ( 15.794 9.119 -11.467) 21.543 2.911 ( 15.794 9.119 11.467) 21.543 4.478 ( 45.935 26.521 -4.252) 53.212 4.478 ( 45.935 26.521 4.252) 53.212 6.098 ( -10.627 -6.135 -13.289) 18.088 6.098 ( -10.627 -6.135 13.289) 18.088 9.568 ( 5.468 3.157 -9.830) 11.683 9.568 ( 5.468 3.157 9.830) 11.683 10.890 ( -9.555 -5.516 -7.392) 13.280 10.890 ( -9.555 -5.516 7.392) 13.280 11.239 ( -4.046 -2.336 -7.709) 9.014 11.239 ( -4.046 -2.336 7.709) 9.014 12.537 ( 34.612 19.983 -41.659) 57.730 12.537 ( 34.612 19.983 41.659) 57.730 16.486 ( -24.784 -14.309 -5.915) 29.223 16.486 ( -24.784 -14.309 5.915) 29.223 18.495 ( -15.707 -9.068 -20.739) 27.550 18.495 ( -15.707 -9.068 20.739) 27.550 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -6.440 -3.718 -5.897) 9.491 1.456 ( -6.440 -3.718 5.897) 9.491 1.798 ( 3.480 2.009 -6.488) 7.631 1.798 ( 3.480 2.009 6.488) 7.631 2.654 ( -0.174 -0.100 -39.846) 39.847 2.654 ( -0.174 -0.100 39.846) 39.847 3.302 ( 18.015 10.401 -8.130) 22.335 3.302 ( 18.015 10.401 8.130) 22.335 5.262 ( 12.952 7.478 -18.419) 23.726 5.262 ( 12.952 7.478 18.419) 23.726 6.066 ( 18.057 10.425 -3.874) 21.207 6.066 ( 18.057 10.425 3.874) 21.207 9.689 ( 5.219 3.013 -9.552) 11.294 9.689 ( 5.219 3.013 9.552) 11.294 10.668 ( -9.536 -5.505 -7.708) 13.441 10.668 ( -9.536 -5.505 7.708) 13.441 11.151 ( -3.671 -2.120 -7.855) 8.926 11.151 ( -3.671 -2.120 7.855) 8.926 13.154 ( 20.646 11.920 -30.503) 38.714 13.154 ( 20.646 11.920 30.503) 38.714 16.055 ( -13.778 -7.955 -1.506) 15.981 16.055 ( -13.778 -7.955 1.506) 15.981 18.131 ( -16.575 -9.569 -19.142) 27.068 18.131 ( -16.575 -9.569 19.142) 27.068 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -6.816 -3.935 -1.731) 8.059 1.304 ( -6.816 -3.935 1.731) 8.059 1.845 ( 1.034 0.597 -4.198) 4.364 1.845 ( 1.034 0.597 4.198) 4.364 2.642 ( -0.938 -0.541 -34.855) 34.872 2.642 ( -0.938 -0.541 34.855) 34.872 3.692 ( 16.199 9.353 -5.585) 19.521 3.692 ( 16.199 9.353 5.585) 19.521 5.151 ( -12.829 -7.407 -18.959) 24.060 5.151 ( -12.829 -7.407 18.959) 24.060 6.813 ( 38.231 22.073 -3.594) 44.291 6.813 ( 38.231 22.073 3.594) 44.291 9.803 ( 4.963 2.865 -9.034) 10.698 9.803 ( 4.963 2.865 9.034) 10.698 10.481 ( -6.689 -3.862 -7.763) 10.951 10.481 ( -6.689 -3.862 7.763) 10.951 11.072 ( -3.476 -2.007 -8.108) 9.047 11.072 ( -3.476 -2.007 8.108) 9.047 13.492 ( 10.081 5.820 -19.280) 22.522 13.492 ( 10.081 5.820 19.280) 22.522 15.847 ( -5.297 -3.058 -7.893) 9.985 15.847 ( -5.297 -3.058 7.893) 9.985 17.756 ( -16.594 -9.581 -17.387) 25.874 17.756 ( -16.594 -9.581 17.387) 25.874 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -5.889 -3.400 -2.065) 7.107 1.159 ( -5.889 -3.400 2.065) 7.107 1.856 ( 0.159 0.092 -2.685) 2.692 1.856 ( 0.159 0.092 2.685) 2.692 2.612 ( -1.647 -0.951 -27.515) 27.581 2.612 ( -1.647 -0.951 27.515) 27.581 4.017 ( 12.542 7.241 -3.951) 15.012 4.017 ( 12.542 7.241 3.951) 15.012 4.852 ( -12.537 -7.238 -14.469) 20.467 4.852 ( -12.537 -7.238 14.469) 20.467 7.616 ( 31.887 18.410 -1.961) 36.872 7.616 ( 31.887 18.410 1.961) 36.872 9.918 ( 5.383 3.108 -8.374) 10.429 9.918 ( 5.383 3.108 8.374) 10.429 10.378 ( -2.431 -1.403 -8.297) 8.759 10.378 ( -2.431 -1.403 8.297) 8.759 10.988 ( -4.108 -2.372 -8.235) 9.504 10.988 ( -4.108 -2.372 8.235) 9.504 13.637 ( 3.478 2.008 -10.491) 11.233 13.637 ( 3.478 2.008 10.491) 11.233 15.787 ( -0.677 -0.391 -11.518) 11.545 15.787 ( -0.677 -0.391 11.518) 11.545 17.397 ( -15.005 -8.663 -15.164) 23.025 17.397 ( -15.005 -8.663 15.164) 23.025 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -4.022 -2.322 -4.742) 6.638 1.046 ( -4.022 -2.322 4.742) 6.638 1.857 ( -0.076 -0.044 -1.652) 1.655 1.857 ( -0.076 -0.044 1.652) 1.655 2.571 ( -1.820 -1.051 -19.601) 19.713 2.571 ( -1.820 -1.051 19.601) 19.713 4.249 ( 7.926 4.576 -2.949) 9.615 4.249 ( 7.926 4.576 2.949) 9.615 4.615 ( -8.264 -4.771 -9.010) 13.124 4.615 ( -8.264 -4.771 9.010) 13.124 8.210 ( 20.333 11.739 -1.206) 23.509 8.210 ( 20.333 11.739 1.206) 23.509 10.042 ( 5.435 3.138 -7.443) 9.736 10.042 ( 5.435 3.138 7.443) 9.736 10.367 ( 1.151 0.664 -9.350) 9.444 10.367 ( 1.151 0.664 9.350) 9.444 10.888 ( -4.554 -2.629 -7.863) 9.459 10.888 ( -4.554 -2.629 7.863) 9.459 13.674 ( 0.302 0.175 -4.724) 4.737 13.674 ( 0.302 0.175 4.724) 4.737 15.792 ( 0.733 0.423 -11.918) 11.948 15.792 ( 0.733 0.423 11.918) 11.948 17.100 ( -10.905 -6.296 -11.909) 17.332 17.100 ( -10.905 -6.296 11.909) 17.332 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -1.439 -0.831 -6.097) 6.320 0.983 ( -1.439 -0.831 6.097) 6.320 1.855 ( -0.049 -0.028 -1.008) 1.010 1.855 ( -0.049 -0.028 1.008) 1.010 2.539 ( -0.839 -0.484 -14.262) 14.295 2.539 ( -0.839 -0.484 14.262) 14.295 4.369 ( 2.715 1.568 -2.460) 3.985 4.369 ( 2.715 1.568 2.460) 3.985 4.489 ( -2.813 -1.624 -3.059) 4.461 4.489 ( -2.813 -1.624 3.059) 4.461 8.516 ( 6.795 3.923 -0.876) 7.895 8.516 ( 6.795 3.923 0.876) 7.895 10.142 ( 2.735 1.579 -5.876) 6.671 10.142 ( 2.735 1.579 5.876) 6.671 10.402 ( 1.246 0.720 -10.259) 10.359 10.402 ( 1.246 0.720 10.259) 10.359 10.803 ( -2.418 -1.396 -6.746) 7.301 10.803 ( -2.418 -1.396 6.746) 7.301 13.670 ( -0.280 -0.162 -1.831) 1.859 13.670 ( -0.280 -0.162 1.831) 1.859 15.807 ( 0.414 0.239 -10.357) 10.368 15.807 ( 0.414 0.239 10.357) 10.368 16.927 ( -4.056 -2.342 -7.854) 9.145 16.927 ( -4.056 -2.342 7.854) 9.145 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 12.515 21.677 -10.809) 27.264 1.241 ( 12.515 21.677 10.809) 27.264 1.506 ( 7.061 12.229 -13.652) 19.641 1.506 ( 7.061 12.229 13.652) 19.641 2.583 ( 4.086 7.078 -14.783) 16.892 2.583 ( 4.086 7.078 14.783) 16.892 2.616 ( 1.785 3.092 -30.665) 30.873 2.616 ( 1.785 3.092 30.665) 30.873 3.200 ( 20.629 35.730 -10.448) 42.560 3.200 ( 20.629 35.730 10.448) 42.560 6.415 ( -6.101 -10.566 -18.552) 22.205 6.415 ( -6.101 -10.566 18.552) 22.205 9.428 ( 2.570 4.451 -9.881) 11.138 9.428 ( 2.570 4.451 9.881) 11.138 10.933 ( 16.219 28.093 -23.400) 39.998 10.933 ( 16.219 28.093 23.400) 39.998 11.347 ( -1.571 -2.720 -7.179) 7.836 11.347 ( -1.571 -2.720 7.179) 7.836 11.437 ( 11.781 20.406 -17.908) 29.595 11.437 ( 11.781 20.406 17.908) 29.595 17.367 ( -20.001 -34.642 -7.202) 40.644 17.367 ( -20.001 -34.642 7.202) 40.644 18.933 ( -9.022 -15.627 -21.435) 28.019 18.933 ( -9.022 -15.627 21.435) 28.019 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 3.253 4.598 -6.335) 8.477 1.585 ( 3.253 4.598 6.335) 8.477 1.605 ( 4.455 6.605 -5.838) 9.877 1.605 ( 4.455 6.605 5.838) 9.877 2.640 ( 0.813 0.584 -40.456) 40.468 2.640 ( 0.813 0.584 40.456) 40.468 2.827 ( 10.167 15.636 -12.641) 22.532 2.827 ( 10.167 15.636 12.641) 22.532 4.080 ( 36.060 38.564 -1.409) 52.816 4.080 ( 36.060 38.564 1.409) 52.816 6.184 ( -8.657 -10.369 -15.186) 20.324 6.184 ( -8.657 -10.369 15.186) 20.324 9.536 ( 3.957 5.821 -9.788) 12.057 9.536 ( 3.957 5.821 9.788) 12.057 10.963 ( -6.481 -7.237 -6.075) 11.458 10.963 ( -6.481 -7.237 6.075) 11.458 11.278 ( -3.063 -2.703 -7.675) 8.694 11.278 ( -3.063 -2.703 7.675) 8.694 12.227 ( 30.358 33.540 -44.483) 63.445 12.227 ( 30.358 33.540 44.483) 63.445 16.699 ( -21.686 -25.065 -7.705) 34.028 16.699 ( -21.686 -25.065 7.705) 34.028 18.618 ( -11.634 -13.596 -21.265) 27.792 18.618 ( -11.634 -13.596 21.265) 27.792 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -4.687 -4.268 -7.656) 9.939 1.512 ( -4.687 -4.268 7.656) 9.939 1.772 ( 3.324 4.710 -7.235) 9.251 1.772 ( 3.324 4.710 7.235) 9.251 2.651 ( 0.243 -0.145 -40.518) 40.519 2.651 ( 0.243 -0.145 40.518) 40.519 3.211 ( 12.605 21.474 -9.104) 26.513 3.211 ( 12.605 21.474 9.104) 26.513 5.014 ( 30.625 25.109 -10.850) 41.062 5.014 ( 30.625 25.109 10.850) 41.062 5.985 ( -1.284 -2.940 -7.045) 7.741 5.985 ( -1.284 -2.940 7.045) 7.741 9.664 ( 3.831 6.621 -9.614) 12.286 9.664 ( 3.831 6.621 9.614) 12.286 10.752 ( -8.404 -8.412 -7.379) 13.994 10.752 ( -8.404 -8.412 7.379) 13.994 11.199 ( -3.654 -1.713 -7.773) 8.758 11.199 ( -3.654 -1.713 7.773) 8.758 12.931 ( 22.270 19.197 -35.402) 46.019 12.931 ( 22.270 19.197 35.402) 46.019 16.194 ( -14.943 -14.559 -1.672) 20.930 16.194 ( -14.943 -14.559 1.672) 20.930 18.274 ( -13.477 -13.469 -19.827) 27.498 18.274 ( -13.477 -13.469 19.827) 27.498 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -6.155 -4.478 -3.549) 8.398 1.374 ( -6.155 -4.478 3.549) 8.398 1.832 ( 1.171 0.948 -4.708) 4.943 1.832 ( 1.171 0.948 4.708) 4.943 2.646 ( -0.391 -0.770 -36.891) 36.901 2.646 ( -0.391 -0.770 36.891) 36.901 3.632 ( 10.756 22.991 -6.215) 26.133 3.632 ( 10.756 22.991 6.215) 26.133 5.252 ( -7.061 -6.806 -20.594) 22.810 5.252 ( -7.061 -6.806 20.594) 22.810 6.411 ( 33.977 22.914 -4.593) 41.239 6.411 ( 33.977 22.914 4.593) 41.239 9.788 ( 2.976 6.826 -9.255) 11.879 9.788 ( 2.976 6.826 9.255) 11.879 10.541 ( -6.990 -7.216 -7.417) 12.488 10.541 ( -6.990 -7.216 7.417) 12.488 11.125 ( -3.788 -0.582 -7.935) 8.812 11.125 ( -3.788 -0.582 7.935) 8.812 13.365 ( 13.240 9.390 -23.998) 28.972 13.365 ( 13.240 9.390 23.998) 28.972 15.907 ( -7.253 -6.829 -5.538) 11.398 15.907 ( -7.253 -6.829 5.538) 11.398 17.906 ( -14.368 -13.389 -18.206) 26.780 17.906 ( -14.368 -13.389 18.206) 26.780 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -6.179 -3.624 -0.550) 7.184 1.228 ( -6.179 -3.624 0.550) 7.184 1.845 ( 0.587 -0.788 -3.046) 3.200 1.845 ( 0.587 -0.788 3.046) 3.200 2.623 ( -1.055 -1.429 -30.576) 30.627 2.623 ( -1.055 -1.429 30.576) 30.627 4.003 ( 6.932 21.951 -4.398) 23.436 4.003 ( 6.932 21.951 4.398) 23.436 4.983 ( -12.045 -9.084 -16.521) 22.373 4.983 ( -12.045 -9.084 16.521) 22.373 7.235 ( 34.853 20.529 -2.524) 40.528 7.235 ( 34.853 20.529 2.524) 40.528 9.901 ( 2.828 6.691 -8.736) 11.361 9.901 ( 2.828 6.691 8.736) 11.361 10.390 ( -3.492 -5.165 -7.584) 9.818 10.390 ( -3.492 -5.165 7.584) 9.818 11.055 ( -4.477 0.181 -8.100) 9.256 11.055 ( -4.477 0.181 8.100) 9.256 13.586 ( 6.082 4.077 -14.176) 15.955 13.586 ( 6.082 4.077 14.176) 15.955 15.792 ( -1.716 -2.518 -10.435) 10.871 15.792 ( -1.716 -2.518 10.435) 10.871 17.538 ( -13.894 -12.626 -16.269) 24.842 17.538 ( -13.894 -12.626 16.269) 24.842 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -5.152 -2.222 -3.703) 6.722 1.102 ( -5.152 -2.222 3.703) 6.722 1.843 ( 0.625 -1.624 -1.911) 2.585 1.843 ( 0.625 -1.624 1.911) 2.585 2.584 ( -1.456 -1.959 -22.674) 22.805 2.584 ( -1.456 -1.959 22.674) 22.805 4.281 ( 2.366 18.180 -3.344) 18.636 4.281 ( 2.366 18.180 3.344) 18.636 4.723 ( -9.901 -4.459 -11.199) 15.599 4.723 ( -9.901 -4.459 11.199) 15.599 7.928 ( 26.846 13.188 -1.424) 29.945 7.928 ( 26.846 13.188 1.424) 29.945 10.017 ( 3.551 6.122 -8.023) 10.699 10.017 ( 3.551 6.122 8.023) 10.699 10.325 ( 0.653 -3.387 -8.118) 8.821 10.325 ( 0.653 -3.387 8.118) 8.821 10.974 ( -5.681 0.854 -7.977) 9.831 10.974 ( -5.681 0.854 7.977) 9.831 13.674 ( 1.367 2.222 -7.157) 7.618 13.674 ( 1.367 2.222 7.157) 7.618 15.773 ( 0.909 -1.118 -12.093) 12.179 15.773 ( 0.909 -1.118 12.093) 12.179 17.207 ( -11.368 -10.584 -13.536) 20.602 17.207 ( -11.368 -10.584 13.536) 20.602 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -3.244 -0.529 -5.680) 6.562 1.017 ( -3.244 -0.529 5.680) 6.562 1.838 ( 0.883 -1.976 -1.080) 2.419 1.838 ( 0.883 -1.976 1.080) 2.419 2.542 ( -0.953 -1.897 -15.731) 15.873 2.542 ( -0.953 -1.897 15.731) 15.873 4.409 ( -1.345 5.150 -3.198) 6.210 4.409 ( -1.345 5.150 3.198) 6.210 4.599 ( -7.037 9.658 -3.682) 12.504 4.599 ( -7.037 9.658 3.682) 12.504 8.372 ( 15.010 4.680 -0.910) 15.749 8.372 ( 15.010 4.680 0.910) 15.749 10.132 ( 3.222 4.646 -6.226) 8.410 10.132 ( 3.222 4.646 6.226) 8.410 10.330 ( 3.077 -3.378 -8.240) 9.422 10.330 ( 3.077 -3.378 8.240) 9.422 10.889 ( -5.776 2.424 -7.249) 9.580 10.889 ( -5.776 2.424 7.249) 9.580 13.695 ( -1.082 2.319 -2.998) 3.942 13.695 ( -1.082 2.319 2.998) 3.942 15.784 ( 1.485 -1.326 -10.923) 11.103 15.784 ( 1.485 -1.326 10.923) 11.103 16.969 ( -6.129 -6.949 -9.533) 13.294 16.969 ( -6.129 -6.949 9.533) 13.294 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.678 1.174 -6.331) 6.474 0.986 ( -0.678 1.174 6.331) 6.474 1.835 ( 1.150 -1.991 -0.669) 2.394 1.835 ( 1.150 -1.991 0.669) 2.394 2.524 ( 0.618 -1.070 -12.915) 12.974 2.524 ( 0.618 -1.070 12.915) 12.974 4.404 ( 0.222 -0.384 -1.890) 1.942 4.404 ( 0.222 -0.384 1.890) 1.942 4.606 ( -8.973 15.542 -0.266) 17.948 4.606 ( -8.973 15.542 0.266) 17.948 8.521 ( 1.960 -3.395 -0.742) 3.989 8.521 ( 1.960 -3.395 0.742) 3.989 10.188 ( -0.986 1.707 -2.174) 2.935 10.188 ( -0.986 1.707 2.174) 2.935 10.342 ( 2.681 -4.644 -7.209) 8.985 10.342 ( 2.681 -4.644 7.209) 8.985 10.847 ( -2.895 5.015 -6.482) 8.692 10.847 ( -2.895 5.015 6.482) 8.692 13.695 ( -1.597 2.765 -1.597) 3.570 13.695 ( -1.597 2.765 1.597) 3.570 15.791 ( 1.074 -1.860 -9.528) 9.767 15.791 ( 1.074 -1.860 9.528) 9.767 16.881 ( 1.352 -2.341 -6.510) 7.049 16.881 ( 1.352 -2.341 6.510) 7.049 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -2.808 -4.863 -8.367) 10.077 1.530 ( -2.808 -4.863 8.367) 10.077 1.770 ( 3.060 5.300 -7.245) 9.484 1.770 ( 3.060 5.300 7.245) 9.484 2.648 ( 0.069 0.119 -40.356) 40.356 2.648 ( 0.069 0.119 40.356) 40.356 3.225 ( 13.827 23.950 -9.368) 29.199 3.225 ( 13.827 23.950 9.368) 29.199 4.856 ( 21.737 37.649 -8.130) 44.227 4.856 ( 21.737 37.649 8.130) 44.227 5.988 ( -4.172 -7.226 -9.053) 12.311 5.988 ( -4.172 -7.226 9.053) 12.311 9.668 ( 4.274 7.403 -9.557) 12.822 9.668 ( 4.274 7.403 9.557) 12.822 10.783 ( -6.055 -10.488 -6.975) 13.976 10.783 ( -6.055 -10.488 6.975) 13.976 11.224 ( -1.627 -2.818 -7.749) 8.404 11.224 ( -1.627 -2.818 7.749) 8.404 12.827 ( 15.498 26.844 -37.325) 48.517 12.827 ( 15.498 26.844 37.325) 48.517 16.252 ( -11.392 -19.731 -2.598) 22.931 16.252 ( -11.392 -19.731 2.598) 22.931 18.322 ( -9.571 -16.577 -20.094) 27.752 18.322 ( -9.571 -16.577 20.094) 27.752 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -4.416 -5.283 -4.707) 8.341 1.417 ( -4.416 -5.283 4.707) 8.341 1.825 ( 0.673 0.846 -4.594) 4.719 1.825 ( 0.673 0.846 4.594) 4.719 2.643 ( -0.288 -0.699 -37.398) 37.405 2.643 ( -0.288 -0.699 37.398) 37.405 3.708 ( 12.188 28.017 -6.277) 31.191 3.708 ( 12.188 28.017 6.277) 31.191 5.264 ( -0.173 -1.496 -20.915) 20.969 5.264 ( -0.173 -1.496 20.915) 20.969 6.161 ( 21.064 22.895 -4.315) 31.409 6.161 ( 21.064 22.895 4.315) 31.409 9.810 ( 3.447 7.693 -9.313) 12.562 9.810 ( 3.447 7.693 9.313) 12.562 10.578 ( -6.472 -8.839 -6.919) 12.957 10.578 ( -6.472 -8.839 6.919) 12.957 11.171 ( -2.273 -1.123 -7.775) 8.178 11.171 ( -2.273 -1.123 7.775) 8.178 13.258 ( 11.981 14.147 -26.992) 32.745 13.258 ( 11.981 14.147 26.992) 32.745 15.949 ( -7.304 -10.226 -4.173) 13.242 15.949 ( -7.304 -10.226 4.173) 13.242 17.980 ( -11.646 -16.411 -18.687) 27.461 17.980 ( -11.646 -16.411 18.687) 27.461 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -5.156 -4.205 -0.780) 6.699 1.288 ( -5.156 -4.205 0.780) 6.699 1.826 ( 0.162 -1.512 -2.959) 3.327 1.826 ( 0.162 -1.512 2.959) 3.327 2.623 ( -0.827 -1.586 -31.956) 32.006 2.623 ( -0.827 -1.586 31.956) 32.006 4.151 ( 6.990 28.396 -4.267) 29.554 4.151 ( 6.990 28.396 4.267) 29.554 5.076 ( -9.507 -9.272 -17.847) 22.245 5.076 ( -9.507 -9.272 17.847) 22.245 6.883 ( 30.986 24.280 -3.101) 39.487 6.883 ( 30.986 24.280 3.101) 39.487 9.926 ( 2.263 6.152 -9.105) 11.220 9.926 ( 2.263 6.152 9.105) 11.220 10.411 ( -4.844 -5.185 -6.651) 9.725 10.411 ( -4.844 -5.185 6.651) 9.725 11.124 ( -3.001 0.372 -7.799) 8.365 11.124 ( -3.001 0.372 7.799) 8.365 13.521 ( 7.536 6.950 -17.252) 20.068 13.521 ( 7.536 6.950 17.252) 20.068 15.796 ( -2.796 -4.499 -9.570) 10.938 15.796 ( -2.796 -4.499 9.570) 10.938 17.619 ( -12.205 -15.732 -16.989) 26.174 17.619 ( -12.205 -15.732 16.989) 26.174 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -5.034 -2.413 -2.765) 6.230 1.168 ( -5.034 -2.413 2.765) 6.230 1.809 ( 0.513 -2.908 -1.926) 3.525 1.809 ( 0.513 -2.908 1.926) 3.525 2.585 ( -1.298 -2.456 -24.547) 24.703 2.585 ( -1.298 -2.456 24.547) 24.703 4.456 ( 0.124 17.583 -3.111) 17.856 4.456 ( 0.124 17.583 3.111) 17.856 4.874 ( -8.390 4.161 -10.694) 14.215 4.874 ( -8.390 4.161 10.694) 14.215 7.590 ( 28.552 15.391 -1.643) 32.477 7.590 ( 28.552 15.391 1.643) 32.477 10.006 ( 2.797 1.725 -9.076) 9.652 10.006 ( 2.797 1.725 9.076) 9.652 10.325 ( -2.482 0.529 -6.309) 6.801 10.325 ( -2.482 0.529 6.309) 6.801 11.073 ( -4.243 1.466 -7.683) 8.898 11.073 ( -4.243 1.466 7.683) 8.898 13.666 ( 3.516 4.585 -9.718) 11.306 13.666 ( 3.516 4.585 9.718) 11.306 15.745 ( 0.166 -2.447 -12.002) 12.250 15.745 ( 0.166 -2.447 12.002) 12.250 17.275 ( -10.945 -13.939 -14.618) 22.973 17.275 ( -10.945 -13.939 14.618) 22.973 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -4.094 -0.377 -5.213) 6.639 1.076 ( -4.094 -0.377 5.213) 6.639 1.791 ( 1.188 -3.685 -1.119) 4.030 1.791 ( 1.188 -3.685 1.119) 4.030 2.536 ( -1.149 -2.879 -16.934) 17.216 2.536 ( -1.149 -2.879 16.934) 17.216 4.463 ( -3.667 -2.785 -5.607) 7.256 4.463 ( -3.667 -2.785 5.607) 7.256 4.923 ( -8.047 27.432 -1.665) 28.636 4.923 ( -8.047 27.432 1.665) 28.636 8.114 ( 20.819 5.468 -0.904) 21.544 8.114 ( 20.819 5.468 0.904) 21.544 10.061 ( 5.065 -3.788 -9.282) 11.232 10.061 ( 5.065 -3.788 9.282) 11.232 10.327 ( -1.327 5.396 -5.503) 7.820 10.327 ( -1.327 5.396 5.503) 7.820 11.011 ( -5.231 2.710 -7.105) 9.230 11.011 ( -5.231 2.710 7.105) 9.230 13.741 ( 0.117 5.045 -4.783) 6.953 13.741 ( 0.117 5.045 4.783) 6.953 15.737 ( 1.515 -2.734 -11.258) 11.684 15.737 ( 1.515 -2.734 11.258) 11.684 16.997 ( -7.332 -10.620 -10.972) 16.939 16.997 ( -7.332 -10.620 10.972) 16.939 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -2.386 1.495 -6.400) 6.992 1.026 ( -2.386 1.495 6.400) 6.992 1.780 ( 1.901 -3.908 -0.385) 4.362 1.780 ( 1.901 -3.908 0.385) 4.362 2.500 ( 0.138 -2.401 -11.996) 12.235 2.500 ( 0.138 -2.401 11.996) 12.235 4.387 ( -0.777 -3.087 -2.436) 4.009 4.387 ( -0.777 -3.087 2.436) 4.009 5.027 ( -13.299 29.068 -0.196) 31.966 5.027 ( -13.299 29.068 0.196) 31.966 8.385 ( 10.072 -3.501 -0.568) 10.679 8.385 ( 10.072 -3.501 0.568) 10.679 10.100 ( 5.846 -7.626 -9.509) 13.519 10.100 ( 5.846 -7.626 9.509) 13.519 10.360 ( -2.255 6.296 -3.915) 7.749 10.360 ( -2.255 6.296 3.915) 7.749 10.962 ( -4.432 4.592 -6.045) 8.790 10.962 ( -4.432 4.592 6.045) 8.790 13.774 ( -2.455 5.851 -2.341) 6.763 13.774 ( -2.455 5.851 2.341) 6.763 15.737 ( 2.040 -3.554 -8.721) 9.635 15.737 ( 2.040 -3.554 8.721) 9.635 16.838 ( -1.324 -6.179 -6.331) 8.945 16.838 ( -1.324 -6.179 6.331) 8.945 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -3.071 -5.319 -1.255) 6.269 1.312 ( -3.071 -5.319 1.255) 6.269 1.817 ( -0.838 -1.451 -2.825) 3.285 1.817 ( -0.838 -1.451 2.825) 3.285 2.622 ( -0.890 -1.542 -32.317) 32.366 2.622 ( -0.890 -1.542 32.317) 32.366 4.243 ( 14.580 25.253 -3.827) 29.410 4.243 ( 14.580 25.253 3.827) 29.410 5.114 ( -5.588 -9.678 -18.319) 21.459 5.114 ( -5.588 -9.678 18.319) 21.459 6.727 ( 18.294 31.686 -3.389) 36.744 6.727 ( 18.294 31.686 3.389) 36.744 9.937 ( 2.664 4.613 -9.253) 10.677 9.937 ( 2.664 4.613 9.253) 10.677 10.431 ( -3.193 -5.531 -6.225) 8.919 10.431 ( -3.193 -5.531 6.225) 8.919 11.153 ( -0.496 -0.859 -7.630) 7.694 11.153 ( -0.496 -0.859 7.630) 7.694 13.487 ( 5.625 9.743 -18.496) 21.649 13.487 ( 5.625 9.743 18.496) 21.649 15.798 ( -3.120 -5.404 -9.260) 11.166 15.798 ( -3.120 -5.404 9.260) 11.166 17.645 ( -10.181 -17.634 -17.252) 26.688 17.645 ( -10.181 -17.634 17.252) 26.688 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -3.427 -3.210 -2.172) 5.173 1.215 ( -3.427 -3.210 2.172) 5.173 1.779 ( -0.733 -3.186 -1.865) 3.764 1.779 ( -0.733 -3.186 1.865) 3.764 2.582 ( -1.388 -2.584 -25.380) 25.549 2.582 ( -1.388 -2.584 25.380) 25.549 4.568 ( 0.513 6.260 -4.003) 7.448 4.568 ( 0.513 6.260 4.003) 7.448 5.050 ( 0.845 14.237 -7.766) 16.239 5.050 ( 0.845 14.237 7.766) 16.239 7.325 ( 21.304 20.552 -1.871) 29.660 7.325 ( 21.304 20.552 1.871) 29.660 9.973 ( 0.354 -1.732 -9.490) 9.654 9.973 ( 0.354 -1.732 9.490) 9.654 10.382 ( -1.068 2.439 -5.437) 6.054 10.382 ( -1.068 2.439 5.437) 6.054 11.134 ( -1.646 0.510 -7.333) 7.532 11.134 ( -1.646 0.510 7.333) 7.532 13.651 ( 4.567 6.853 -11.469) 14.120 13.651 ( 4.567 6.853 11.469) 14.120 15.725 ( -1.078 -3.014 -11.954) 12.375 15.725 ( -1.078 -3.014 11.954) 12.375 17.307 ( -10.099 -15.969 -15.190) 24.243 17.307 ( -10.099 -15.969 15.190) 24.243 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -3.398 -0.681 -4.885) 5.989 1.138 ( -3.398 -0.681 4.885) 5.989 1.736 ( 0.221 -4.468 -1.273) 4.651 1.736 ( 0.221 -4.468 1.273) 4.651 2.528 ( -1.503 -3.332 -17.689) 18.063 2.528 ( -1.503 -3.332 17.689) 18.063 4.486 ( -4.414 -6.192 -6.916) 10.279 4.486 ( -4.414 -6.192 6.916) 10.279 5.322 ( -1.591 33.024 -0.879) 33.074 5.322 ( -1.591 33.024 0.879) 33.074 7.816 ( 20.004 7.467 -0.971) 21.374 7.816 ( 20.004 7.467 0.971) 21.374 9.947 ( 1.812 -5.947 -9.872) 11.667 9.947 ( 1.812 -5.947 9.872) 11.667 10.417 ( -0.897 6.735 -4.727) 8.277 10.417 ( -0.897 6.735 4.727) 8.277 11.105 ( -3.033 1.733 -6.660) 7.521 11.105 ( -3.033 1.733 6.660) 7.521 13.781 ( 2.560 7.459 -6.550) 10.252 13.781 ( 2.560 7.459 6.550) 10.252 15.689 ( 0.269 -3.481 -11.522) 12.039 15.689 ( 0.269 -3.481 11.522) 12.039 17.010 ( -7.873 -12.873 -11.934) 19.239 17.010 ( -7.873 -12.873 11.934) 19.239 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -2.890 1.611 -6.473) 7.269 1.089 ( -2.890 1.611 6.473) 7.269 1.703 ( 1.562 -5.131 -0.744) 5.415 1.703 ( 1.562 -5.131 0.744) 5.415 2.475 ( -0.610 -3.225 -11.515) 11.974 2.475 ( -0.610 -3.225 11.515) 11.974 4.373 ( -2.056 -4.682 -3.633) 6.273 4.373 ( -2.056 -4.682 3.633) 6.273 5.561 ( -10.550 35.626 -0.187) 37.156 5.561 ( -10.550 35.626 0.187) 37.156 8.129 ( 14.867 -4.195 -0.487) 15.455 8.129 ( 14.867 -4.195 0.487) 15.455 9.931 ( 4.217 -7.770 -10.403) 13.652 9.931 ( 4.217 -7.770 10.403) 13.652 10.464 ( -1.669 6.849 -3.657) 7.942 10.464 ( -1.669 6.849 3.657) 7.942 11.071 ( -3.635 3.270 -5.373) 7.264 11.071 ( -3.635 3.270 5.373) 7.264 13.878 ( -0.817 8.794 -3.740) 9.591 13.878 ( -0.817 8.794 3.740) 9.591 15.663 ( 1.486 -4.939 -8.366) 9.828 15.663 ( 1.486 -4.939 8.366) 9.828 16.806 ( -3.458 -8.588 -7.153) 11.699 16.806 ( -3.458 -8.588 7.153) 11.699 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -1.755 3.041 -6.967) 7.801 1.072 ( -1.755 3.041 6.967) 7.801 1.691 ( 2.852 -4.940 -0.418) 5.719 1.691 ( 2.852 -4.940 0.418) 5.719 2.453 ( 1.294 -2.241 -9.150) 9.509 2.453 ( 1.294 -2.241 9.150) 9.509 4.333 ( 1.356 -2.349 -0.614) 2.781 4.333 ( 1.356 -2.349 0.614) 2.781 5.647 ( -19.176 33.214 -0.154) 38.352 5.647 ( -19.176 33.214 0.154) 38.352 8.234 ( 6.884 -11.923 -0.321) 13.771 8.234 ( 6.884 -11.923 0.321) 13.771 9.931 ( 4.962 -8.595 -10.654) 14.561 9.931 ( 4.962 -8.595 10.654) 14.561 10.485 ( -3.260 5.646 -2.796) 7.094 10.485 ( -3.260 5.646 2.796) 7.094 11.055 ( -2.706 4.687 -4.392) 6.970 11.055 ( -2.706 4.687 4.392) 6.970 13.915 ( -4.719 8.174 -2.841) 9.857 13.915 ( -4.719 8.174 2.841) 9.857 15.650 ( 2.988 -5.175 -5.761) 8.300 15.650 ( 2.988 -5.175 5.761) 8.300 16.735 ( 2.522 -4.369 -3.230) 5.990 16.735 ( 2.522 -4.369 3.230) 5.990 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -1.074 -1.860 -4.785) 5.245 1.165 ( -1.074 -1.860 4.785) 5.245 1.710 ( -2.134 -3.696 -1.377) 4.484 1.710 ( -2.134 -3.696 1.377) 4.484 2.524 ( -1.913 -3.314 -17.946) 18.349 2.524 ( -1.913 -3.314 17.946) 18.349 4.493 ( -4.238 -7.341 -7.272) 11.169 4.493 ( -4.238 -7.341 7.272) 11.169 5.517 ( 15.421 26.711 -0.620) 30.849 5.517 ( 15.421 26.711 0.620) 30.849 7.666 ( 8.127 14.076 -1.052) 16.287 7.666 ( 8.127 14.076 1.052) 16.287 9.901 ( -2.553 -4.422 -9.895) 11.135 9.901 ( -2.553 -4.422 9.895) 11.135 10.461 ( 2.567 4.447 -4.356) 6.734 10.461 ( 2.567 4.447 4.356) 6.734 11.140 ( 0.040 0.070 -6.424) 6.424 11.140 ( 0.040 0.070 6.424) 6.424 13.796 ( 4.633 8.025 -7.326) 11.813 13.796 ( 4.633 8.025 7.326) 11.813 15.669 ( -1.728 -2.993 -11.656) 12.158 15.669 ( -1.728 -2.993 11.656) 12.158 17.013 ( -7.900 -13.684 -12.275) 20.008 17.013 ( -7.900 -13.684 12.275) 20.008 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -1.341 0.981 -6.656) 6.860 1.141 ( -1.341 0.981 6.656) 6.860 1.642 ( -0.663 -4.916 -1.087) 5.078 1.642 ( -0.663 -4.916 1.087) 5.078 2.460 ( -1.483 -3.408 -11.333) 11.927 2.460 ( -1.483 -3.408 11.333) 11.927 4.366 ( -2.877 -5.369 -4.208) 7.403 4.366 ( -2.877 -5.369 4.208) 7.403 5.985 ( 3.849 33.574 -0.076) 33.794 5.985 ( 3.849 33.574 0.076) 33.794 7.868 ( 9.144 -2.331 -0.549) 9.453 7.868 ( 9.144 -2.331 0.549) 9.453 9.828 ( -0.018 -5.595 -10.526) 11.921 9.828 ( -0.018 -5.595 10.526) 11.921 10.533 ( 0.523 4.685 -3.061) 5.621 10.533 ( 0.523 4.685 3.061) 5.621 11.137 ( -1.216 1.521 -4.897) 5.270 11.137 ( -1.216 1.521 4.897) 5.270 13.953 ( 3.086 9.778 -4.971) 11.395 13.953 ( 3.086 9.778 4.971) 11.395 15.606 ( -0.963 -5.041 -8.491) 9.922 15.606 ( -0.963 -5.041 8.491) 9.922 16.789 ( -4.936 -9.475 -7.903) 13.289 16.789 ( -4.936 -9.475 7.903) 13.289 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -1.791 2.921 -7.594) 8.331 1.135 ( -1.791 2.921 7.594) 8.331 1.599 ( 1.639 -5.247 -0.700) 5.542 1.599 ( 1.639 -5.247 0.700) 5.542 2.417 ( 0.075 -2.583 -7.462) 7.897 2.417 ( 0.075 -2.583 7.462) 7.897 4.298 ( -0.322 -2.924 -1.271) 3.204 4.298 ( -0.322 -2.924 1.271) 3.204 6.264 ( -11.740 35.625 -0.156) 37.510 6.264 ( -11.740 35.625 0.156) 37.510 7.944 ( 10.333 -14.793 -0.269) 18.046 7.944 ( 10.333 -14.793 0.269) 18.046 9.793 ( 2.452 -5.892 -11.041) 12.753 9.793 ( 2.452 -5.892 11.041) 12.753 10.568 ( -1.140 3.760 -1.745) 4.299 10.568 ( -1.140 3.760 1.745) 4.299 11.132 ( -1.807 2.790 -3.131) 4.567 11.132 ( -1.807 2.790 3.131) 4.567 14.066 ( -1.803 9.721 -4.098) 10.703 14.066 ( -1.803 9.721 4.098) 10.703 15.552 ( 1.487 -6.037 -3.928) 7.355 15.552 ( 1.487 -6.037 3.928) 7.355 16.670 ( -0.507 -5.264 -2.834) 6.000 16.670 ( -0.507 -5.264 2.834) 6.000 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.912 1.580 -8.069) 8.272 1.169 ( 0.912 1.580 8.069) 8.272 1.555 ( -2.123 -3.678 -0.790) 4.319 1.555 ( -2.123 -3.678 0.790) 4.319 2.403 ( -1.272 -2.203 -6.913) 7.366 2.403 ( -1.272 -2.203 6.913) 7.366 4.287 ( -1.565 -2.711 -1.654) 3.540 4.287 ( -1.565 -2.711 1.654) 3.540 6.588 ( 15.548 26.929 -0.096) 31.096 6.588 ( 15.548 26.929 0.096) 31.096 7.734 ( -6.090 -10.547 -0.326) 12.183 7.734 ( -6.090 -10.547 0.326) 12.183 9.743 ( -1.717 -2.973 -11.188) 11.703 9.743 ( -1.717 -2.973 11.188) 11.703 10.596 ( 1.132 1.961 -1.455) 2.692 10.596 ( 1.132 1.961 1.455) 2.692 11.162 ( 0.545 0.944 -2.698) 2.910 11.162 ( 0.545 0.944 2.698) 2.910 14.134 ( 4.474 7.750 -4.869) 10.188 14.134 ( 4.474 7.750 4.869) 10.188 15.505 ( -2.690 -4.659 -3.949) 6.674 15.505 ( -2.690 -4.659 3.949) 6.674 16.649 ( -2.771 -4.799 -3.459) 6.532 16.649 ( -2.771 -4.799 3.459) 6.532 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -1.101 1.907 -8.799) 9.070 1.188 ( -1.101 1.907 8.799) 9.070 1.516 ( 1.566 -2.712 -0.183) 3.137 1.516 ( 1.566 -2.712 0.183) 3.137 2.381 ( 0.572 -0.991 -5.348) 5.469 2.381 ( 0.572 -0.991 5.348) 5.469 4.260 ( 0.556 -0.963 -0.167) 1.124 4.260 ( 0.556 -0.963 0.167) 1.124 6.909 ( -16.384 28.377 -0.182) 32.768 6.909 ( -16.384 28.377 0.182) 32.768 7.573 ( 12.259 -21.232 -0.211) 24.518 7.573 ( 12.259 -21.232 0.211) 24.518 9.714 ( 1.207 -2.091 -11.474) 11.725 9.714 ( 1.207 -2.091 11.474) 11.725 10.615 ( -0.640 1.108 -0.529) 1.384 10.615 ( -0.640 1.108 0.529) 1.384 11.172 ( -0.634 1.098 -1.148) 1.710 11.172 ( -0.634 1.098 1.148) 1.710 14.216 ( -2.663 4.612 -5.211) 7.451 14.216 ( -2.663 4.612 5.211) 7.451 15.454 ( 1.800 -3.118 -0.269) 3.611 15.454 ( 1.800 -3.118 0.269) 3.611 16.603 ( 0.996 -1.724 -0.160) 1.997 16.603 ( 0.995 -1.724 0.160) 1.997 =================== 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 3/27744 10.0 378.996 378.996 239.410 0.000 -0.000 0.000 3/27744 20.0 208.840 208.840 205.639 -0.000 0.000 0.000 3/27744 30.0 153.877 153.877 228.670 -0.000 -0.000 0.000 3/27744 40.0 123.284 123.284 212.592 -0.000 -0.000 0.000 3/27744 50.0 103.067 103.067 186.094 -0.000 -0.000 0.000 3/27744 60.0 88.073 88.073 160.446 -0.000 -0.000 0.000 3/27744 70.0 76.241 76.241 138.264 -0.000 -0.000 0.000 3/27744 80.0 66.668 66.668 119.745 -0.000 -0.000 0.000 3/27744 90.0 58.843 58.843 104.471 -0.000 -0.000 0.000 3/27744 100.0 52.404 52.404 91.903 -0.000 -0.000 0.000 3/27744 110.0 47.067 47.067 81.534 -0.000 -0.000 0.000 3/27744 120.0 42.610 42.610 72.934 -0.000 -0.000 0.000 3/27744 130.0 38.856 38.856 65.752 -0.000 -0.000 0.000 3/27744 140.0 35.668 35.668 59.708 -0.000 -0.000 0.000 3/27744 150.0 32.938 32.938 54.582 -0.000 -0.000 0.000 3/27744 160.0 30.581 30.581 50.202 -0.000 -0.000 0.000 3/27744 170.0 28.530 28.530 46.429 -0.000 -0.000 0.000 3/27744 180.0 26.731 26.731 43.156 -0.000 -0.000 0.000 3/27744 190.0 25.144 25.144 40.297 -0.000 -0.000 0.000 3/27744 200.0 23.735 23.735 37.783 -0.000 -0.000 0.000 3/27744 210.0 22.475 22.475 35.557 -0.000 -0.000 0.000 3/27744 220.0 21.343 21.343 33.577 0.000 -0.000 0.000 3/27744 230.0 20.321 20.321 31.804 0.000 -0.000 0.000 3/27744 240.0 19.394 19.394 30.210 0.000 -0.000 0.000 3/27744 250.0 18.549 18.549 28.768 0.000 -0.000 0.000 3/27744 260.0 17.776 17.776 27.460 0.000 -0.000 0.000 3/27744 270.0 17.066 17.066 26.266 0.000 -0.000 0.000 3/27744 280.0 16.411 16.411 25.174 0.000 -0.000 0.000 3/27744 290.0 15.806 15.806 24.171 0.000 -0.000 0.000 3/27744 300.0 15.245 15.245 23.246 0.000 -0.000 0.000 3/27744 310.0 14.723 14.723 22.391 0.000 -0.000 0.000 3/27744 320.0 14.236 14.236 21.599 0.000 -0.000 0.000 3/27744 330.0 13.782 13.782 20.862 0.000 -0.000 0.000 3/27744 340.0 13.356 13.356 20.175 0.000 -0.000 0.000 3/27744 350.0 12.956 12.956 19.532 0.000 -0.000 0.000 3/27744 360.0 12.579 12.579 18.931 0.000 -0.000 0.000 3/27744 370.0 12.225 12.225 18.366 0.000 -0.000 0.000 3/27744 380.0 11.890 11.890 17.836 0.000 -0.000 0.000 3/27744 390.0 11.574 11.574 17.335 0.000 -0.000 0.000 3/27744 400.0 11.274 11.274 16.863 0.000 -0.000 0.000 3/27744 410.0 10.989 10.989 16.417 0.000 -0.000 0.000 3/27744 420.0 10.719 10.719 15.994 0.000 -0.000 0.000 3/27744 430.0 10.462 10.462 15.593 0.000 -0.000 0.000 3/27744 440.0 10.217 10.217 15.212 0.000 -0.000 0.000 3/27744 450.0 9.984 9.984 14.850 0.000 -0.000 0.000 3/27744 460.0 9.761 9.761 14.505 0.000 -0.000 0.000 3/27744 470.0 9.548 9.548 14.176 0.000 -0.000 0.000 3/27744 480.0 9.345 9.345 13.862 0.000 -0.000 0.000 3/27744 490.0 9.150 9.150 13.562 0.000 -0.000 0.000 3/27744 500.0 8.963 8.963 13.275 0.000 -0.000 0.000 3/27744 510.0 8.783 8.783 13.001 0.000 -0.000 0.000 3/27744 520.0 8.611 8.611 12.737 0.000 -0.000 0.000 3/27744 530.0 8.446 8.446 12.484 0.000 -0.000 0.000 3/27744 540.0 8.286 8.286 12.242 0.000 -0.000 0.000 3/27744 550.0 8.133 8.133 12.009 0.000 -0.000 0.000 3/27744 560.0 7.986 7.986 11.784 0.000 -0.000 0.000 3/27744 570.0 7.843 7.843 11.568 0.000 -0.000 0.000 3/27744 580.0 7.706 7.706 11.360 0.000 -0.000 0.000 3/27744 590.0 7.574 7.574 11.160 0.000 -0.000 0.000 3/27744 600.0 7.446 7.446 10.967 0.000 -0.000 0.000 3/27744 610.0 7.322 7.322 10.780 0.000 -0.000 0.000 3/27744 620.0 7.202 7.202 10.600 0.000 -0.000 0.000 3/27744 630.0 7.087 7.087 10.425 0.000 -0.000 0.000 3/27744 640.0 6.975 6.975 10.257 0.000 -0.000 0.000 3/27744 650.0 6.866 6.866 10.094 0.000 -0.000 0.000 3/27744 660.0 6.761 6.761 9.936 0.000 -0.000 0.000 3/27744 670.0 6.659 6.659 9.783 0.000 -0.000 0.000 3/27744 680.0 6.560 6.560 9.635 0.000 -0.000 0.000 3/27744 690.0 6.464 6.464 9.491 0.000 -0.000 0.000 3/27744 700.0 6.371 6.371 9.352 0.000 -0.000 0.000 3/27744 710.0 6.281 6.281 9.216 0.000 -0.000 0.000 3/27744 720.0 6.193 6.193 9.085 0.000 -0.000 0.000 3/27744 730.0 6.107 6.107 8.957 0.000 -0.000 0.000 3/27744 740.0 6.024 6.024 8.833 0.000 -0.000 0.000 3/27744 750.0 5.943 5.943 8.712 0.000 -0.000 0.000 3/27744 760.0 5.865 5.865 8.595 0.000 -0.000 0.000 3/27744 770.0 5.788 5.788 8.481 0.000 -0.000 0.000 3/27744 780.0 5.713 5.713 8.370 0.000 -0.000 0.000 3/27744 790.0 5.640 5.640 8.262 0.000 -0.000 0.000 3/27744 800.0 5.570 5.570 8.156 0.000 -0.000 0.000 3/27744 810.0 5.500 5.500 8.053 0.000 -0.000 0.000 3/27744 820.0 5.433 5.433 7.953 0.000 -0.000 0.000 3/27744 830.0 5.367 5.367 7.856 0.000 -0.000 0.000 3/27744 840.0 5.303 5.303 7.760 0.000 -0.000 0.000 3/27744 850.0 5.240 5.240 7.667 0.000 -0.000 0.000 3/27744 860.0 5.179 5.179 7.577 0.000 -0.000 0.000 3/27744 870.0 5.119 5.119 7.488 0.000 -0.000 0.000 3/27744 880.0 5.061 5.061 7.401 0.000 -0.000 0.000 3/27744 890.0 5.004 5.004 7.317 0.000 -0.000 0.000 3/27744 900.0 4.948 4.948 7.234 0.000 -0.000 0.000 3/27744 910.0 4.893 4.893 7.154 0.000 -0.000 0.000 3/27744 920.0 4.840 4.840 7.075 0.000 -0.000 0.000 3/27744 930.0 4.788 4.788 6.997 0.000 -0.000 0.000 3/27744 940.0 4.737 4.737 6.922 0.000 -0.000 0.000 3/27744 950.0 4.687 4.687 6.848 0.000 -0.000 0.000 3/27744 960.0 4.638 4.638 6.776 0.000 -0.000 0.000 3/27744 970.0 4.590 4.590 6.705 0.000 -0.000 0.000 3/27744 980.0 4.543 4.543 6.636 0.000 -0.000 0.000 3/27744 990.0 4.497 4.497 6.568 0.000 -0.000 0.000 3/27744 1000.0 4.452 4.452 6.501 0.000 -0.000 0.000 3/27744 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:42:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|